Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 04-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_15 0steps_keywords.chk %rwf=JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywo rds.rwf %nosave Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g scrf=check geom=connec tivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9768 1.2063 0.25647 H 1.3008 2.12562 -0.19918 H 0.82255 1.27867 1.3171 C 1.4126 -0.0001 -0.27734 C 0.97667 -1.20622 0.25695 H 1.80325 -0.00038 -1.27979 H 1.30083 -2.12581 -0.19803 H 0.82185 -1.27797 1.31753 C -0.97668 -1.20622 -0.25695 H -1.30083 -2.12581 0.19803 H -0.82187 -1.27797 -1.31754 C -1.41259 -0.0001 0.27734 C -0.9768 1.2063 -0.25647 H -1.80322 -0.00038 1.2798 H -1.30079 2.12562 0.19918 H -0.82256 1.27867 -1.3171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976802 1.206297 0.256467 2 1 0 1.300799 2.125621 -0.199181 3 1 0 0.822547 1.278673 1.317097 4 6 0 1.412596 -0.000105 -0.277338 5 6 0 0.976674 -1.206217 0.256952 6 1 0 1.803251 -0.000378 -1.279787 7 1 0 1.300834 -2.125810 -0.198032 8 1 0 0.821850 -1.277975 1.317534 9 6 0 -0.976678 -1.206215 -0.256954 10 1 0 -1.300833 -2.125807 0.198035 11 1 0 -0.821866 -1.277972 -1.317537 12 6 0 -1.412592 -0.000103 0.277340 13 6 0 -0.976802 1.206298 -0.256469 14 1 0 -1.803224 -0.000376 1.279799 15 1 0 -1.300791 2.125623 0.199184 16 1 0 -0.822558 1.278673 -1.317100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074230 1.801429 0.000000 4 C 1.389341 2.130098 2.127358 0.000000 5 C 2.412514 3.378500 2.705982 1.389317 0.000000 6 H 2.121122 2.437220 3.056397 1.075880 2.121048 7 H 3.378535 4.251431 3.756977 2.130118 1.075984 8 H 2.705823 3.756898 2.556648 2.127333 1.074222 9 C 3.146410 4.036258 3.448118 2.676518 2.019822 10 H 4.036576 5.000092 4.165517 3.479552 2.456858 11 H 3.447359 4.164237 4.022664 2.776289 2.391424 12 C 2.676759 3.479694 2.777086 2.879124 2.676512 13 C 2.019819 2.456808 2.391444 2.676764 3.146410 14 H 3.198720 4.042549 2.920963 3.572978 3.198140 15 H 2.456801 2.631913 2.544723 3.479693 4.036253 16 H 2.391453 2.544741 3.105698 2.777101 3.448123 6 7 8 9 10 6 H 0.000000 7 H 2.437227 0.000000 8 H 3.056383 1.801441 0.000000 9 C 3.198161 2.456865 2.391415 0.000000 10 H 4.041874 2.631641 2.545168 1.075984 0.000000 11 H 2.919745 2.545186 3.105705 1.074222 1.801442 12 C 3.572995 3.479553 2.776273 1.389316 2.130117 13 C 3.198741 4.036580 3.447353 2.412513 3.378535 14 H 4.422459 4.041859 2.919708 2.121047 2.437226 15 H 4.042563 5.000091 4.164227 3.378500 4.251431 16 H 2.920999 4.165526 4.022663 2.705981 3.756976 11 12 13 14 15 11 H 0.000000 12 C 2.127332 0.000000 13 C 2.705821 1.389341 0.000000 14 H 3.056382 1.075880 2.121121 0.000000 15 H 3.756897 2.130098 1.075987 2.437220 0.000000 16 H 2.556645 2.127357 1.074229 3.056396 1.801430 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): 4.5904533 4.0349894 2.4719151 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7702270066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724747. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.619321932 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33725 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20693 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41871 0.53010 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14718 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28945 1.29563 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48839 1.61255 1.62728 1.67693 Alpha virt. eigenvalues -- 1.77695 1.95881 2.00079 2.28260 2.30811 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373453 0.387645 0.397044 0.438445 -0.112799 -0.042438 2 H 0.387645 0.471754 -0.024079 -0.044482 0.003387 -0.002383 3 H 0.397044 -0.024079 0.474423 -0.049697 0.000549 0.002277 4 C 0.438445 -0.044482 -0.049697 5.303563 0.438457 0.407689 5 C -0.112799 0.003387 0.000549 0.438457 5.373539 -0.042453 6 H -0.042438 -0.002383 0.002277 0.407689 -0.042453 0.468952 7 H 0.003386 -0.000062 -0.000042 -0.044474 0.387649 -0.002381 8 H 0.000552 -0.000042 0.001855 -0.049701 0.397045 0.002277 9 C -0.018450 0.000187 0.000461 -0.055876 0.093251 0.000216 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010563 -0.000017 11 H 0.000462 -0.000011 -0.000005 -0.006392 -0.021059 0.000403 12 C -0.055843 0.001084 -0.006382 -0.052688 -0.055877 0.000011 13 C 0.093287 -0.010564 -0.021054 -0.055842 -0.018450 0.000221 14 H 0.000221 -0.000017 0.000401 0.000011 0.000216 0.000004 15 H -0.010565 -0.000292 -0.000568 0.001084 0.000187 -0.000017 16 H -0.021053 -0.000568 0.000964 -0.006382 0.000461 0.000401 7 8 9 10 11 12 1 C 0.003386 0.000552 -0.018450 0.000187 0.000462 -0.055843 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006382 4 C -0.044474 -0.049701 -0.055876 0.001084 -0.006392 -0.052688 5 C 0.387649 0.397045 0.093251 -0.010563 -0.021059 -0.055877 6 H -0.002381 0.002277 0.000216 -0.000017 0.000403 0.000011 7 H 0.471716 -0.024073 -0.010563 -0.000292 -0.000567 0.001084 8 H -0.024073 0.474422 -0.021059 -0.000567 0.000965 -0.006392 9 C -0.010563 -0.021059 5.373539 0.387649 0.397044 0.438457 10 H -0.000292 -0.000567 0.387649 0.471716 -0.024073 -0.044474 11 H -0.000567 0.000965 0.397044 -0.024073 0.474421 -0.049701 12 C 0.001084 -0.006392 0.438457 -0.044474 -0.049701 5.303564 13 C 0.000187 0.000462 -0.112799 0.003386 0.000552 0.438445 14 H -0.000017 0.000403 -0.042454 -0.002381 0.002277 0.407689 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000549 -0.000042 0.001855 -0.049697 13 14 15 16 1 C 0.093287 0.000221 -0.010565 -0.021053 2 H -0.010564 -0.000017 -0.000292 -0.000568 3 H -0.021054 0.000401 -0.000568 0.000964 4 C -0.055842 0.000011 0.001084 -0.006382 5 C -0.018450 0.000216 0.000187 0.000461 6 H 0.000221 0.000004 -0.000017 0.000401 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000462 0.000403 -0.000011 -0.000005 9 C -0.112799 -0.042454 0.003387 0.000549 10 H 0.003386 -0.002381 -0.000062 -0.000042 11 H 0.000552 0.002277 -0.000042 0.001855 12 C 0.438445 0.407689 -0.044482 -0.049697 13 C 5.373453 -0.042439 0.387645 0.397044 14 H -0.042439 0.468954 -0.002383 0.002277 15 H 0.387645 -0.002383 0.471754 -0.024079 16 H 0.397044 0.002277 -0.024079 0.474422 Mulliken charges: 1 1 C -0.433534 2 H 0.218441 3 H 0.223866 4 C -0.224800 5 C -0.433541 6 H 0.207238 7 H 0.218460 8 H 0.223869 9 C -0.433540 10 H 0.218461 11 H 0.223869 12 C -0.224799 13 C -0.433533 14 H 0.207237 15 H 0.218442 16 H 0.223866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008774 4 C -0.017563 5 C 0.008789 9 C 0.008789 12 C -0.017563 13 C 0.008774 APT charges: 1 1 C -0.980393 2 H 0.531953 3 H 0.401450 4 C -0.372918 5 C -0.980256 6 H 0.466820 7 H 0.532045 8 H 0.401297 9 C -0.980256 10 H 0.532044 11 H 0.401298 12 C -0.372909 13 C -0.980392 14 H 0.466812 15 H 0.531952 16 H 0.401451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046989 4 C 0.093902 5 C -0.046913 9 C -0.046913 12 C 0.093904 13 C -0.046989 Electronic spatial extent (au): = 569.8273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3856 YY= -35.6397 ZZ= -36.8781 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4178 YY= 3.3281 ZZ= 2.0897 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0022 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6015 YYYY= -308.2520 ZZZZ= -86.4861 XXXY= 0.0001 XXXZ= -13.2125 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6612 ZZZY= 0.0000 XXYY= -111.4639 XXZZ= -73.4668 YYZZ= -68.8287 XXYZ= 0.0000 YYXZ= -4.0316 ZZXY= 0.0000 N-N= 2.317702270066D+02 E-N=-1.001880727697D+03 KE= 2.312271399766D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.905 0.000 69.175 -7.410 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035827 -0.000037385 0.000075320 2 1 -0.000019123 0.000013139 -0.000005088 3 1 0.000043648 -0.000006225 0.000022328 4 6 -0.000177829 0.000000154 -0.000108931 5 6 0.000048677 0.000039068 0.000078893 6 1 0.000093518 0.000004848 0.000042386 7 1 -0.000026399 -0.000013409 -0.000011873 8 1 0.000057286 -0.000000206 0.000027768 9 6 -0.000048491 0.000039071 -0.000078738 10 1 0.000026190 -0.000013387 0.000011664 11 1 -0.000056929 -0.000000386 -0.000027886 12 6 0.000177869 0.000000164 0.000109567 13 6 -0.000035621 -0.000037382 -0.000075157 14 1 -0.000094214 0.000004851 -0.000042668 15 1 0.000018893 0.000013113 0.000004873 16 1 -0.000043301 -0.000006028 -0.000022458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177869 RMS 0.000057978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954025 1.209784 0.253253 2 1 0 1.300901 2.124509 -0.196989 3 1 0 0.833086 1.281066 1.319910 4 6 0 1.412596 -0.007042 -0.277335 5 6 0 0.999449 -1.202729 0.260173 6 1 0 1.803266 -0.003256 -1.279780 7 1 0 1.300723 -2.126924 -0.200232 8 1 0 0.811330 -1.275589 1.314714 9 6 0 -0.999453 -1.202727 -0.260175 10 1 0 -1.300722 -2.126922 0.200235 11 1 0 -0.811345 -1.275586 -1.314717 12 6 0 -1.412593 -0.007040 0.277337 13 6 0 -0.954025 1.209786 -0.253255 14 1 0 -1.803238 -0.003253 1.279792 15 1 0 -1.300893 2.124511 0.196992 16 1 0 -0.833097 1.281066 -1.319913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076922 0.000000 3 H 1.075855 1.797562 0.000000 4 C 1.404450 2.135987 2.132193 0.000000 5 C 2.412951 3.372000 2.705542 1.374508 0.000000 6 H 2.131400 2.439711 3.057633 1.075887 2.110998 7 H 3.385184 4.251434 3.760839 2.124231 1.075581 8 H 2.706315 3.753077 2.556753 2.122581 1.073663 9 C 3.146410 4.045506 3.467578 2.692200 2.065520 10 H 4.027443 5.000088 4.173870 3.476213 2.479619 11 H 3.428138 4.155905 4.022672 2.762478 2.400951 12 C 2.661225 3.483035 2.790922 2.879124 2.692195 13 C 1.974134 2.434045 2.381952 2.661230 3.146410 14 H 3.182411 4.042763 2.932796 3.572989 3.214564 15 H 2.434038 2.631454 2.554644 3.483034 4.045502 16 H 2.381960 2.554662 3.121671 2.790937 3.467584 6 7 8 9 10 6 H 0.000000 7 H 2.434736 0.000000 8 H 3.055187 1.805363 0.000000 9 C 3.214586 2.479626 2.400941 0.000000 10 H 4.041675 2.632089 2.535269 1.075581 0.000000 11 H 2.907961 2.535289 3.089819 1.073663 1.805364 12 C 3.573006 3.476214 2.762462 1.374508 2.124231 13 C 3.182432 4.027447 3.428132 2.412951 3.385183 14 H 4.422474 4.041661 2.907924 2.110996 2.434735 15 H 4.042777 5.000089 4.155895 3.371999 4.251433 16 H 2.932832 4.173879 4.022671 2.705541 3.760838 11 12 13 14 15 11 H 0.000000 12 C 2.122580 0.000000 13 C 2.706314 1.404449 0.000000 14 H 3.055186 1.075887 2.131399 0.000000 15 H 3.753076 2.135987 1.076922 2.439710 0.000000 16 H 2.556750 2.132192 1.075854 3.057632 1.797563 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): 4.5903550 4.0341548 2.4715850 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7689833483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000008 0.000000 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=4724719. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.620548421 A.U. after 12 cycles NFock= 12 Conv=0.92D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.94D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012646730 0.002301813 -0.001465281 2 1 -0.000023610 -0.000180568 0.000161917 3 1 0.000442939 0.000060506 -0.000230130 4 6 -0.000118480 -0.003554883 -0.000459343 5 6 0.012604664 0.001265617 0.002273040 6 1 0.000144136 -0.000128558 0.000057596 7 1 0.000031576 0.000076864 -0.000023814 8 1 -0.000434760 0.000159181 -0.000470202 9 6 -0.012604494 0.001265655 -0.002272834 10 1 -0.000031757 0.000076893 0.000023603 11 1 0.000435104 0.000159003 0.000470056 12 6 0.000118521 -0.003554883 0.000459975 13 6 0.012646934 0.002301818 0.001465426 14 1 -0.000144829 -0.000128564 -0.000057875 15 1 0.000023356 -0.000180600 -0.000162137 16 1 -0.000442571 0.000060707 0.000230003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012646934 RMS 0.003800711 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 = 0.000006114 at pt 1 Maximum DWI gradient std dev = 0.024293307 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931182 1.213602 0.249994 2 1 0 1.301231 2.123182 -0.194288 3 1 0 0.841381 1.282888 1.321056 4 6 0 1.412412 -0.013548 -0.277897 5 6 0 1.022334 -1.200016 0.263624 6 1 0 1.805898 -0.005866 -1.279155 7 1 0 1.302963 -2.127835 -0.201352 8 1 0 0.800531 -1.272854 1.310731 9 6 0 -1.022337 -1.200014 -0.263625 10 1 0 -1.302964 -2.127833 0.201352 11 1 0 -0.800541 -1.272852 -1.310733 12 6 0 -1.412409 -0.013546 0.277899 13 6 0 -0.931182 1.213604 -0.249995 14 1 0 -1.805883 -0.005863 1.279162 15 1 0 -1.301227 2.123184 0.194288 16 1 0 -0.841385 1.282889 -1.321058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077802 0.000000 3 H 1.077052 1.792714 0.000000 4 C 1.419912 2.141254 2.136230 0.000000 5 C 2.415377 3.366172 2.704759 1.361290 0.000000 6 H 2.142552 2.442227 3.058150 1.075829 2.102412 7 H 3.392217 4.251024 3.763485 2.118501 1.075083 8 H 2.706418 3.748179 2.556090 2.117543 1.072816 9 C 3.147314 4.055541 3.485608 2.708489 2.111556 10 H 4.019822 5.000949 4.181504 3.474644 2.504343 11 H 3.408400 4.146920 4.019208 2.747682 2.409725 12 C 2.645580 3.486031 2.801515 2.878980 2.708484 13 C 1.928312 2.411245 2.369595 2.645584 3.147314 14 H 3.168250 4.044508 2.944596 3.575181 3.233594 15 H 2.411243 2.631307 2.562513 3.486033 4.055540 16 H 2.369599 2.562520 3.132486 2.801524 3.485610 6 7 8 9 10 6 H 0.000000 7 H 2.432562 0.000000 8 H 3.053446 1.808265 0.000000 9 C 3.233606 2.504346 2.409720 0.000000 10 H 4.044709 2.636859 2.527133 1.075083 0.000000 11 H 2.898236 2.527143 3.071726 1.072817 1.808266 12 C 3.575189 3.474643 2.747672 1.361290 2.118501 13 C 3.168262 4.019824 3.408396 2.415377 3.392217 14 H 4.426054 4.044702 2.898216 2.102411 2.432562 15 H 4.044517 5.000950 4.146916 3.366172 4.251024 16 H 2.944614 4.181508 4.019207 2.704758 3.763484 11 12 13 14 15 11 H 0.000000 12 C 2.117543 0.000000 13 C 2.706417 1.419912 0.000000 14 H 3.053446 1.075829 2.142551 0.000000 15 H 3.748178 2.141254 1.077802 2.442227 0.000000 16 H 2.556088 2.136230 1.077051 3.058150 1.792714 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): 4.5881393 4.0315145 2.4697698 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509257556 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724719. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.623969356 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.01D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022866518 0.003802999 -0.003316603 2 1 -0.000086211 -0.000249779 0.000250976 3 1 0.000531304 0.000129696 -0.000226433 4 6 0.000003512 -0.005625815 -0.000713377 5 6 0.022723387 0.001875822 0.003945094 6 1 0.000170185 -0.000211643 0.000038365 7 1 0.000351528 0.000022399 0.000006713 8 1 -0.000827088 0.000256353 -0.000665701 9 6 -0.022723093 0.001875924 -0.003945024 10 1 -0.000351591 0.000022352 -0.000006733 11 1 0.000827187 0.000256370 0.000665836 12 6 -0.000003942 -0.005625849 0.000713140 13 6 0.022866749 0.003802966 0.003316932 14 1 -0.000170436 -0.000211636 -0.000038495 15 1 0.000086188 -0.000249836 -0.000251049 16 1 -0.000531162 0.000129677 0.000226359 ------------------------------------------------------------------- Cartesian Forces: Max 0.022866749 RMS 0.006824615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017077 at pt 18 Maximum DWI gradient std dev = 0.017247260 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 0.908120 1.217266 0.246359 2 1 0 1.300091 2.121652 -0.191927 3 1 0 0.846667 1.284516 1.320772 4 6 0 1.412346 -0.019125 -0.278596 5 6 0 1.045305 -1.198081 0.267326 6 1 0 1.808434 -0.008008 -1.278738 7 1 0 1.308821 -2.128666 -0.201229 8 1 0 0.790301 -1.270235 1.306162 9 6 0 -1.045308 -1.198079 -0.267327 10 1 0 -1.308823 -2.128664 0.201229 11 1 0 -0.790310 -1.270233 -1.306164 12 6 0 -1.412343 -0.019123 0.278598 13 6 0 -0.908120 1.217267 -0.246360 14 1 0 -1.808422 -0.008006 1.278744 15 1 0 -1.300087 2.121654 0.191926 16 1 0 -0.846670 1.284516 -1.320774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078726 0.000000 3 H 1.078269 1.787358 0.000000 4 C 1.434742 2.145470 2.139498 0.000000 5 C 2.419330 3.361020 2.704162 1.350069 0.000000 6 H 2.153551 2.444387 3.058279 1.075777 2.094983 7 H 3.399435 4.250337 3.765619 2.113496 1.074697 8 H 2.706423 3.742867 2.555415 2.112740 1.072107 9 C 3.148594 4.065365 3.502129 2.725825 2.157896 10 H 4.013991 5.002618 4.189190 3.476369 2.532246 11 H 3.388605 4.137171 4.013381 2.733653 2.418793 12 C 2.629495 3.487350 2.808688 2.879120 2.725821 13 C 1.881887 2.386853 2.353657 2.629499 3.148594 14 H 3.153841 4.044894 2.953282 3.577538 3.253153 15 H 2.386852 2.628359 2.565861 3.487351 4.065364 16 H 2.353660 2.565867 3.137699 2.808695 3.502130 6 7 8 9 10 6 H 0.000000 7 H 2.430602 0.000000 8 H 3.051478 1.810523 0.000000 9 C 3.253163 2.532249 2.418788 0.000000 10 H 4.050281 2.648403 2.522717 1.074697 0.000000 11 H 2.889193 2.522725 3.053290 1.072107 1.810523 12 C 3.577545 3.476369 2.733644 1.350069 2.113496 13 C 3.153850 4.013992 3.388602 2.419330 3.399434 14 H 4.429714 4.050275 2.889176 2.094983 2.430603 15 H 4.044901 5.002619 4.137168 3.361020 4.250337 16 H 2.953297 4.189193 4.013380 2.704161 3.765618 11 12 13 14 15 11 H 0.000000 12 C 2.112740 0.000000 13 C 2.706422 1.434741 0.000000 14 H 3.051479 1.075777 2.153551 0.000000 15 H 3.742866 2.145470 1.078726 2.444387 0.000000 16 H 2.555412 2.139498 1.078269 3.058280 1.787358 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): 4.5848098 4.0273576 2.4668640 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7276419561 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724746. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.628961455 A.U. after 12 cycles NFock= 12 Conv=0.72D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029335916 0.004482851 -0.004740116 2 1 -0.000286912 -0.000271628 0.000265175 3 1 0.000355974 0.000146667 -0.000299187 4 6 -0.000095596 -0.006004460 -0.001180200 5 6 0.029269696 0.001587333 0.005345023 6 1 0.000318907 -0.000201399 0.000060092 7 1 0.000881268 -0.000032270 0.000125232 8 1 -0.000916943 0.000292940 -0.000776673 9 6 -0.029269483 0.001587409 -0.005344849 10 1 -0.000881289 -0.000032277 -0.000125255 11 1 0.000917029 0.000292949 0.000776703 12 6 0.000095180 -0.006004494 0.001179951 13 6 0.029336172 0.004482768 0.004740295 14 1 -0.000319105 -0.000201406 -0.000060178 15 1 0.000286876 -0.000271637 -0.000265212 16 1 -0.000355857 0.000146653 0.000299200 ------------------------------------------------------------------- Cartesian Forces: Max 0.029336172 RMS 0.008735355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010881625 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885071 1.220583 0.242401 2 1 0 1.296840 2.120103 -0.190002 3 1 0 0.848706 1.285808 1.319244 4 6 0 1.412196 -0.023596 -0.279544 5 6 0 1.068457 -1.196916 0.271381 6 1 0 1.811923 -0.009386 -1.278147 7 1 0 1.319223 -2.129478 -0.199623 8 1 0 0.781863 -1.267925 1.301433 9 6 0 -1.068460 -1.196915 -0.271382 10 1 0 -1.319225 -2.129476 0.199623 11 1 0 -0.781871 -1.267922 -1.301435 12 6 0 -1.412194 -0.023594 0.279546 13 6 0 -0.885070 1.220584 -0.242402 14 1 0 -1.811912 -0.009384 1.278152 15 1 0 -1.296836 2.120105 0.190002 16 1 0 -0.848708 1.285808 -1.319246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.079430 1.781768 0.000000 4 C 1.448541 2.148667 2.142005 0.000000 5 C 2.424619 3.356732 2.703743 1.341028 0.000000 6 H 2.164242 2.446241 3.058064 1.075728 2.089021 7 H 3.406873 4.249651 3.767296 2.109448 1.074430 8 H 2.706450 3.737420 2.554669 2.108355 1.071534 9 C 3.150326 4.074785 3.517034 2.744157 2.204770 10 H 4.010442 5.005449 4.197337 3.482096 2.564341 11 H 3.369686 4.127352 4.006030 2.721496 2.429507 12 C 2.612811 3.486370 2.811969 2.879194 2.744154 13 C 1.835330 2.360638 2.334304 2.612814 3.150326 14 H 3.139955 4.044073 2.959408 3.580712 3.274195 15 H 2.360637 2.621366 2.564097 3.486371 4.074784 16 H 2.334306 2.564101 3.137331 2.811975 3.517035 6 7 8 9 10 6 H 0.000000 7 H 2.429147 0.000000 8 H 3.049455 1.812236 0.000000 9 C 3.274203 2.564344 2.429503 0.000000 10 H 4.059886 2.668484 2.524049 1.074430 0.000000 11 H 2.883092 2.524057 3.036475 1.071534 1.812236 12 C 3.580718 3.482096 2.721488 1.341028 2.109448 13 C 3.139963 4.010444 3.369684 2.424618 3.406872 14 H 4.434732 4.059880 2.883078 2.089021 2.429147 15 H 4.044079 5.005450 4.127350 3.356732 4.249651 16 H 2.959421 4.197339 4.006029 2.703742 3.767295 11 12 13 14 15 11 H 0.000000 12 C 2.108355 0.000000 13 C 2.706449 1.448540 0.000000 14 H 3.049455 1.075728 2.164242 0.000000 15 H 3.737419 2.148667 1.079658 2.446241 0.000000 16 H 2.554666 2.142005 1.079430 3.058065 1.781769 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): 4.5806115 4.0210728 2.4628262 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6938221344 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724746. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.634826401 A.U. after 12 cycles NFock= 12 Conv=0.58D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.33D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031989951 0.004335542 -0.005659344 2 1 -0.000570816 -0.000261261 0.000222507 3 1 0.000003047 0.000122347 -0.000398427 4 6 -0.000268840 -0.005133528 -0.001602270 5 6 0.032459085 0.000856033 0.006278789 6 1 0.000465115 -0.000110811 0.000087998 7 1 0.001563426 -0.000067291 0.000309994 8 1 -0.000769391 0.000259009 -0.000795649 9 6 -0.032458906 0.000856104 -0.006278633 10 1 -0.001563438 -0.000067293 -0.000310008 11 1 0.000769459 0.000259013 0.000795670 12 6 0.000268453 -0.005133565 0.001602036 13 6 0.031990189 0.004335452 0.005659503 14 1 -0.000465275 -0.000110820 -0.000088067 15 1 0.000570791 -0.000261269 -0.000222537 16 1 -0.000002949 0.000122336 0.000398439 ------------------------------------------------------------------- Cartesian Forces: Max 0.032459085 RMS 0.009577784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014766 at pt 33 Maximum DWI gradient std dev = 0.007883681 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 0.862370 1.223415 0.238188 2 1 0 1.291240 2.118667 -0.188606 3 1 0 0.847436 1.286696 1.316689 4 6 0 1.411923 -0.026941 -0.280712 5 6 0 1.091854 -1.196410 0.275772 6 1 0 1.816380 -0.009745 -1.277325 7 1 0 1.335105 -2.130218 -0.196332 8 1 0 0.775808 -1.266196 1.296801 9 6 0 -1.091857 -1.196408 -0.275773 10 1 0 -1.335107 -2.130216 0.196332 11 1 0 -0.775815 -1.266193 -1.296804 12 6 0 -1.411921 -0.026939 0.280714 13 6 0 -0.862369 1.223416 -0.238189 14 1 0 -1.816371 -0.009743 1.277330 15 1 0 -1.291237 2.118669 0.188605 16 1 0 -0.847438 1.286696 -1.316690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080537 0.000000 3 H 1.080459 1.776246 0.000000 4 C 1.461046 2.150972 2.143823 0.000000 5 C 2.430973 3.353377 2.703528 1.334083 0.000000 6 H 2.174304 2.447697 3.057535 1.075695 2.084520 7 H 3.414548 4.249119 3.768601 2.106370 1.074268 8 H 2.706717 3.732212 2.553974 2.104506 1.071100 9 C 3.152571 4.083684 3.530241 2.763439 2.252287 10 H 4.009676 5.009879 4.206422 3.492494 2.601624 11 H 3.352312 4.118021 3.997816 2.711898 2.442550 12 C 2.595687 3.482954 2.811330 2.879114 2.763436 13 C 1.789318 2.332802 2.311944 2.595690 3.152571 14 H 3.126683 4.041824 2.962798 3.584644 3.296827 15 H 2.332801 2.609881 2.557083 3.482955 4.083683 16 H 2.311946 2.557087 3.131658 2.811335 3.530242 6 7 8 9 10 6 H 0.000000 7 H 2.428287 0.000000 8 H 3.047554 1.813504 0.000000 9 C 3.296835 2.601626 2.442546 0.000000 10 H 4.074302 2.698930 2.532494 1.074268 0.000000 11 H 2.880715 2.532501 3.022304 1.071100 1.813504 12 C 3.584649 3.492494 2.711890 1.334083 2.106370 13 C 3.126690 4.009677 3.352310 2.430972 3.414548 14 H 4.441075 4.074297 2.880702 2.084520 2.428287 15 H 4.041829 5.009880 4.118019 3.353377 4.249119 16 H 2.962809 4.206424 3.997814 2.703526 3.768600 11 12 13 14 15 11 H 0.000000 12 C 2.104506 0.000000 13 C 2.706716 1.461046 0.000000 14 H 3.047554 1.075695 2.174304 0.000000 15 H 3.732210 2.150972 1.080537 2.447698 0.000000 16 H 2.553972 2.143823 1.080459 3.057536 1.776246 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): 4.5760272 4.0119265 2.4575823 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6472402824 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724746. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.640976350 A.U. after 12 cycles NFock= 12 Conv=0.46D-09 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031388479 0.003585956 -0.005985864 2 1 -0.000840456 -0.000223286 0.000153974 3 1 -0.000370618 0.000073542 -0.000464753 4 6 -0.000471337 -0.003715764 -0.001860386 5 6 0.033125147 0.000157697 0.006708215 6 1 0.000582335 0.000026643 0.000120171 7 1 0.002273639 -0.000071785 0.000510256 8 1 -0.000467031 0.000167039 -0.000741007 9 6 -0.033124998 0.000157760 -0.006708082 10 1 -0.002273647 -0.000071785 -0.000510264 11 1 0.000467086 0.000167041 0.000741024 12 6 0.000470987 -0.003715801 0.001860170 13 6 0.031388695 0.003585867 0.005986007 14 1 -0.000582466 0.000026635 -0.000120229 15 1 0.000840441 -0.000223292 -0.000153998 16 1 0.000370700 0.000073534 0.000464764 ------------------------------------------------------------------- Cartesian Forces: Max 0.033125147 RMS 0.009577406 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= -0.0033118716 Current lowest Hessian eigenvalue = 0.0004425479 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011626 at pt 45 Maximum DWI gradient std dev = 0.006455843 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 0.840501 1.225642 0.233869 2 1 0 1.283482 2.117430 -0.187709 3 1 0 0.843227 1.287106 1.313438 4 6 0 1.411519 -0.029245 -0.282040 5 6 0 1.115646 -1.196366 0.280451 6 1 0 1.821794 -0.008889 -1.276201 7 1 0 1.357225 -2.130721 -0.191268 8 1 0 0.772599 -1.265320 1.292463 9 6 0 -1.115649 -1.196364 -0.280451 10 1 0 -1.357227 -2.130719 0.191268 11 1 0 -0.772606 -1.265318 -1.292465 12 6 0 -1.411517 -0.029243 0.282042 13 6 0 -0.840500 1.225643 -0.233870 14 1 0 -1.821785 -0.008887 1.276205 15 1 0 -1.283479 2.117431 0.187708 16 1 0 -0.843228 1.287105 -1.313439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081316 0.000000 3 H 1.081321 1.771074 0.000000 4 C 1.472062 2.152558 2.145060 0.000000 5 C 2.438032 3.350908 2.703499 1.328950 0.000000 6 H 2.183417 2.448638 3.056701 1.075683 2.081324 7 H 3.422413 4.248792 3.769598 2.104136 1.074196 8 H 2.707420 3.727587 2.553489 2.101228 1.070796 9 C 3.155497 4.092146 3.541935 2.783658 2.300714 10 H 4.012104 5.016346 4.216964 3.508014 2.645008 11 H 3.337168 4.109862 3.989550 2.705409 2.458519 12 C 2.578497 3.477339 2.807210 2.878841 2.783655 13 C 1.744862 2.304064 2.287548 2.578499 3.155497 14 H 3.114208 4.038186 2.963659 3.589262 3.321165 15 H 2.304064 2.594267 2.545503 3.477341 4.092146 16 H 2.287550 2.545506 3.121636 2.807214 3.541935 6 7 8 9 10 6 H 0.000000 7 H 2.427977 0.000000 8 H 3.045892 1.814432 0.000000 9 C 3.321172 2.645010 2.458515 0.000000 10 H 4.094117 2.741273 2.549059 1.074196 0.000000 11 H 2.882671 2.549066 3.011563 1.070796 1.814432 12 C 3.589267 3.508014 2.705403 1.328950 2.104136 13 C 3.114214 4.012105 3.337166 2.438031 3.422413 14 H 4.448645 4.094113 2.882659 2.081324 2.427977 15 H 4.038191 5.016346 4.109860 3.350908 4.248792 16 H 2.963668 4.216965 3.989548 2.703497 3.769596 11 12 13 14 15 11 H 0.000000 12 C 2.101228 0.000000 13 C 2.707419 1.472061 0.000000 14 H 3.045892 1.075683 2.183417 0.000000 15 H 3.727585 2.152558 1.081316 2.448638 0.000000 16 H 2.553486 2.145060 1.081321 3.056701 1.771074 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): 4.5717150 3.9987326 2.4509411 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5831272993 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724748. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.646981583 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028257561 0.002518641 -0.005688829 2 1 -0.001005155 -0.000173405 0.000091862 3 1 -0.000642392 0.000012013 -0.000470708 4 6 -0.000607917 -0.002290740 -0.001914982 5 6 0.032139100 -0.000249575 0.006671106 6 1 0.000657995 0.000174674 0.000154336 7 1 0.002897126 -0.000032858 0.000683645 8 1 -0.000103003 0.000041289 -0.000639591 9 6 -0.032138975 -0.000249522 -0.006670996 10 1 -0.002897133 -0.000032856 -0.000683648 11 1 0.000103049 0.000041290 0.000639606 12 6 0.000607609 -0.002290773 0.001914788 13 6 0.028257752 0.002518559 0.005688958 14 1 -0.000658103 0.000174666 -0.000154384 15 1 0.001005146 -0.000173410 -0.000091880 16 1 0.000642460 0.000012006 0.000470716 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139100 RMS 0.008980123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008708 at pt 33 Maximum DWI gradient std dev = 0.005517504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88542 # 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 0.820115 1.227170 0.229681 2 1 0 1.274199 2.116399 -0.187147 3 1 0 0.836837 1.286928 1.309905 4 6 0 1.411045 -0.030649 -0.283457 5 6 0 1.140091 -1.196558 0.285358 6 1 0 1.828147 -0.006690 -1.274701 7 1 0 1.386173 -2.130698 -0.184447 8 1 0 0.772603 -1.265537 1.288551 9 6 0 -1.140094 -1.196556 -0.285359 10 1 0 -1.386175 -2.130696 0.184447 11 1 0 -0.772610 -1.265535 -1.288553 12 6 0 -1.411043 -0.030647 0.283458 13 6 0 -0.820113 1.227171 -0.229682 14 1 0 -1.828139 -0.006688 1.274705 15 1 0 -1.274196 2.116401 0.187146 16 1 0 -0.836838 1.286928 -1.309906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081973 0.000000 3 H 1.082005 1.766486 0.000000 4 C 1.481424 2.153559 2.145816 0.000000 5 C 2.445392 3.349169 2.703583 1.325259 0.000000 6 H 2.191280 2.448906 3.055541 1.075692 2.079181 7 H 3.430336 4.248573 3.770282 2.102529 1.074193 8 H 2.708700 3.723812 2.553363 2.098515 1.070608 9 C 3.159451 4.100503 3.552579 2.804933 2.350523 10 H 4.018087 5.025285 4.229491 3.528962 2.695332 11 H 3.324964 4.103657 3.982132 2.702501 2.477979 12 C 2.561847 3.470129 2.800458 2.878467 2.804931 13 C 1.703339 2.275671 2.262606 2.561849 3.159451 14 H 3.102858 4.033486 2.962563 3.594545 3.347385 15 H 2.275671 2.575735 2.530825 3.470131 4.100503 16 H 2.262607 2.530827 3.108794 2.800461 3.552579 6 7 8 9 10 6 H 0.000000 7 H 2.428045 0.000000 8 H 3.044525 1.815129 0.000000 9 C 3.347392 2.695334 2.477975 0.000000 10 H 4.119755 2.796783 2.574465 1.074193 0.000000 11 H 2.889432 2.574471 3.004854 1.070608 1.815130 12 C 3.594550 3.528961 2.702495 1.325259 2.102529 13 C 3.102863 4.018088 3.324962 2.445392 3.430335 14 H 4.457342 4.119751 2.889421 2.079181 2.428045 15 H 4.033490 5.025285 4.103655 3.349168 4.248573 16 H 2.962571 4.229492 3.982130 2.703582 3.770280 11 12 13 14 15 11 H 0.000000 12 C 2.098515 0.000000 13 C 2.708699 1.481424 0.000000 14 H 3.044525 1.075692 2.191279 0.000000 15 H 3.723811 2.153559 1.081973 2.448907 0.000000 16 H 2.553360 2.145816 1.082005 3.055542 1.766486 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): 4.5683926 3.9797437 2.4425203 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4900325252 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724722. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.652553700 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023352308 0.001380683 -0.004827629 2 1 -0.001015127 -0.000128476 0.000058412 3 1 -0.000753506 -0.000054838 -0.000414634 4 6 -0.000562452 -0.001135000 -0.001785360 5 6 0.030173274 -0.000328329 0.006260694 6 1 0.000690094 0.000303524 0.000184940 7 1 0.003349341 0.000053681 0.000802850 8 1 0.000253216 -0.000091212 -0.000517975 9 6 -0.030173169 -0.000328289 -0.006260605 10 1 -0.003349347 0.000053684 -0.000802850 11 1 -0.000253178 -0.000091212 0.000517989 12 6 0.000562188 -0.001135026 0.001785189 13 6 0.023352472 0.001380614 0.004827744 14 1 -0.000690182 0.000303518 -0.000184980 15 1 0.001015123 -0.000128480 -0.000058426 16 1 0.000753560 -0.000054844 0.000414641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173274 RMS 0.008009545 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 = 0.000006360 at pt 33 Maximum DWI gradient std dev = 0.005027242 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19954 # 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 0.802044 1.227931 0.225942 2 1 0 1.264431 2.115506 -0.186626 3 1 0 0.829313 1.286013 1.306557 4 6 0 1.410672 -0.031305 -0.284883 5 6 0 1.165495 -1.196765 0.290429 6 1 0 1.835419 -0.003102 -1.272788 7 1 0 1.422288 -2.129760 -0.176006 8 1 0 0.776163 -1.267031 1.285163 9 6 0 -1.165498 -1.196763 -0.290429 10 1 0 -1.422290 -2.129758 0.176006 11 1 0 -0.776169 -1.267029 -1.285165 12 6 0 -1.410671 -0.031303 0.284884 13 6 0 -0.802042 1.227932 -0.225943 14 1 0 -1.835412 -0.003100 1.272792 15 1 0 -1.264428 2.115508 0.186625 16 1 0 -0.829313 1.286012 -1.306558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.082519 1.762664 0.000000 4 C 1.488975 2.154029 2.146156 0.000000 5 C 2.452632 3.347911 2.703649 1.322646 0.000000 6 H 2.197612 2.448321 3.054028 1.075715 2.077806 7 H 3.438073 4.248213 3.770559 2.101309 1.074236 8 H 2.710619 3.721039 2.553687 2.096346 1.070520 9 C 3.164964 4.109313 3.562838 2.827538 2.402275 10 H 4.027930 5.037086 4.244449 3.555502 2.753216 11 H 3.316477 4.100290 3.976509 2.703674 2.501498 12 C 2.546615 3.462265 2.792251 2.878300 2.827536 13 C 1.666521 2.249366 2.239029 2.546617 3.164964 14 H 3.093139 4.028327 2.960357 3.600585 3.375695 15 H 2.249365 2.556255 2.515166 3.462266 4.109313 16 H 2.239030 2.515168 3.095063 2.792253 3.562837 6 7 8 9 10 6 H 0.000000 7 H 2.428226 0.000000 8 H 3.043461 1.815707 0.000000 9 C 3.375701 2.753218 2.501495 0.000000 10 H 4.151425 2.866275 2.609161 1.074236 0.000000 11 H 2.901389 2.609167 3.002719 1.070520 1.815708 12 C 3.600588 3.555502 2.703668 1.322646 2.101309 13 C 3.093143 4.027931 3.316476 2.452632 3.438073 14 H 4.467100 4.151422 2.901379 2.077806 2.428226 15 H 4.028331 5.037086 4.100289 3.347911 4.248213 16 H 2.960364 4.244450 3.976506 2.703648 3.770557 11 12 13 14 15 11 H 0.000000 12 C 2.096346 0.000000 13 C 2.710618 1.488974 0.000000 14 H 3.043461 1.075715 2.197612 0.000000 15 H 3.721037 2.154029 1.082499 2.448322 0.000000 16 H 2.553684 2.146156 1.082519 3.054029 1.762664 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): 4.5667483 3.9527255 2.4317343 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3471764493 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724733. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.657527951 A.U. after 12 cycles NFock= 12 Conv=0.55D-09 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017533213 0.000360135 -0.003576135 2 1 -0.000874598 -0.000098023 0.000061403 3 1 -0.000709251 -0.000121356 -0.000312922 4 6 -0.000238861 -0.000334923 -0.001520729 5 6 0.027684240 -0.000172252 0.005587646 6 1 0.000683345 0.000393626 0.000204588 7 1 0.003577862 0.000179295 0.000855678 8 1 0.000559803 -0.000206477 -0.000394763 9 6 -0.027684154 -0.000172223 -0.005587575 10 1 -0.003577869 0.000179299 -0.000855676 11 1 -0.000559772 -0.000206478 0.000394776 12 6 0.000238643 -0.000334941 0.001520582 13 6 0.017533349 0.000360082 0.003576234 14 1 -0.000683416 0.000393623 -0.000204622 15 1 0.000874597 -0.000098027 -0.000061413 16 1 0.000709292 -0.000121360 0.000312928 ------------------------------------------------------------------- Cartesian Forces: Max 0.027684240 RMS 0.006881791 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 = 0.000004326 at pt 33 Maximum DWI gradient std dev = 0.004925683 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # 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 0.787192 1.227894 0.222999 2 1 0 1.255461 2.114638 -0.185755 3 1 0 0.821827 1.284183 1.303861 4 6 0 1.410723 -0.031368 -0.286229 5 6 0 1.192040 -1.196802 0.295559 6 1 0 1.843543 0.001795 -1.270499 7 1 0 1.465249 -2.127490 -0.166283 8 1 0 0.783592 -1.269874 1.282389 9 6 0 -1.192043 -1.196800 -0.295559 10 1 0 -1.465251 -2.127488 0.166283 11 1 0 -0.783598 -1.269871 -1.282391 12 6 0 -1.410722 -0.031366 0.286230 13 6 0 -0.787190 1.227895 -0.223000 14 1 0 -1.843537 0.001797 1.270502 15 1 0 -1.255458 2.114640 0.185754 16 1 0 -0.821827 1.284182 -1.303862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082881 1.759731 0.000000 4 C 1.494606 2.153960 2.146127 0.000000 5 C 2.459333 3.346837 2.703519 1.320808 0.000000 6 H 2.202211 2.446756 3.052171 1.075741 2.076927 7 H 3.445273 4.247357 3.770255 2.100258 1.074301 8 H 2.713147 3.719278 2.554433 2.094696 1.070515 9 C 3.172603 4.119217 3.573386 2.851790 2.456271 10 H 4.041696 5.051915 4.261961 3.587439 2.818525 11 H 3.312463 4.100644 3.973573 2.709479 2.529508 12 C 2.533883 3.454944 2.783975 2.878935 2.851788 13 C 1.636336 2.227134 2.218876 2.533884 3.172603 14 H 3.085662 4.023502 2.958005 3.607592 3.406153 15 H 2.227134 2.538255 2.500988 3.454945 4.119217 16 H 2.218877 2.500989 3.082502 2.783977 3.573386 6 7 8 9 10 6 H 0.000000 7 H 2.428220 0.000000 8 H 3.042675 1.816263 0.000000 9 C 3.406158 2.818527 2.529504 0.000000 10 H 4.188831 2.949311 2.653016 1.074301 0.000000 11 H 2.918758 2.653021 3.005691 1.070515 1.816263 12 C 3.607596 3.587438 2.709474 1.320808 2.100258 13 C 3.085665 4.041696 3.312462 2.459332 3.445273 14 H 4.477861 4.188828 2.918749 2.076927 2.428220 15 H 4.023505 5.051915 4.100642 3.346837 4.247357 16 H 2.958010 4.261961 3.973571 2.703517 3.770254 11 12 13 14 15 11 H 0.000000 12 C 2.094696 0.000000 13 C 2.713146 1.494606 0.000000 14 H 3.042675 1.075741 2.202211 0.000000 15 H 3.719277 2.153960 1.082899 2.446756 0.000000 16 H 2.554430 2.146127 1.082881 3.052172 1.759731 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): 4.5673475 3.9155666 2.4179552 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1277247170 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724733. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.661858702 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011842090 -0.000419947 -0.002220354 2 1 -0.000641679 -0.000082142 0.000094258 3 1 -0.000565553 -0.000180996 -0.000194365 4 6 0.000384363 0.000131347 -0.001181953 5 6 0.024981564 0.000080866 0.004763851 6 1 0.000647391 0.000436730 0.000207130 7 1 0.003565664 0.000320581 0.000842480 8 1 0.000794807 -0.000286423 -0.000280978 9 6 -0.024981493 0.000080884 -0.004763796 10 1 -0.003565670 0.000320586 -0.000842478 11 1 -0.000794781 -0.000286425 0.000280991 12 6 -0.000384536 0.000131336 0.001181830 13 6 0.011842197 -0.000419983 0.002220437 14 1 -0.000647447 0.000436729 -0.000207159 15 1 0.000641680 -0.000082145 -0.000094264 16 1 0.000565584 -0.000180997 0.000194369 ------------------------------------------------------------------- Cartesian Forces: Max 0.024981564 RMS 0.005807581 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 = 0.000002413 at pt 33 Maximum DWI gradient std dev = 0.005020312 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82748 # 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 0.776105 1.227106 0.221099 2 1 0 1.248378 2.113697 -0.184144 3 1 0 0.815339 1.281315 1.302152 4 6 0 1.411635 -0.030997 -0.287398 5 6 0 1.219584 -1.196549 0.300577 6 1 0 1.852351 0.007743 -1.267979 7 1 0 1.513549 -2.123621 -0.155891 8 1 0 0.794991 -1.273930 1.280307 9 6 0 -1.219587 -1.196547 -0.300578 10 1 0 -1.513551 -2.123619 0.155891 11 1 0 -0.794997 -1.273927 -1.280309 12 6 0 -1.411634 -0.030995 0.287399 13 6 0 -0.776104 1.227107 -0.221100 14 1 0 -1.852345 0.007745 1.267982 15 1 0 -1.248375 2.113699 0.184142 16 1 0 -0.815338 1.281315 -1.302152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757685 0.000000 4 C 1.498429 2.153376 2.145786 0.000000 5 C 2.465176 3.345671 2.703031 1.319511 0.000000 6 H 2.205109 2.444284 3.050074 1.075765 2.076315 7 H 3.451568 4.245702 3.769214 2.099228 1.074356 8 H 2.716148 3.718359 2.555419 2.093521 1.070578 9 C 3.182613 4.130632 3.584615 2.877848 2.512159 10 H 4.058835 5.069391 4.281498 3.623850 2.889710 11 H 3.313269 4.105236 3.973858 2.720289 2.561977 12 C 2.524563 3.449307 2.776921 2.881187 2.877846 13 C 1.613967 2.210415 2.203616 2.524563 3.182613 14 H 3.080837 4.019725 2.956296 3.615837 3.438451 15 H 2.210415 2.523769 2.490326 3.449308 4.130632 16 H 2.203616 2.490327 3.072704 2.776923 3.584614 6 7 8 9 10 6 H 0.000000 7 H 2.427806 0.000000 8 H 3.042114 1.816856 0.000000 9 C 3.438456 2.889712 2.561974 0.000000 10 H 4.230769 3.043114 2.704746 1.074356 0.000000 11 H 2.941305 2.704751 3.014103 1.070578 1.816856 12 C 3.615840 3.623849 2.720284 1.319511 2.099228 13 C 3.080840 4.058835 3.313268 2.465176 3.451567 14 H 4.489529 4.230766 2.941298 2.076315 2.427806 15 H 4.019727 5.069392 4.105235 3.345671 4.245702 16 H 2.956301 4.281498 3.973856 2.703029 3.769213 11 12 13 14 15 11 H 0.000000 12 C 2.093521 0.000000 13 C 2.716147 1.498429 0.000000 14 H 3.042114 1.075765 2.205109 0.000000 15 H 3.718358 2.153376 1.083193 2.444285 0.000000 16 H 2.555416 2.145786 1.083122 3.050075 1.757685 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): 4.5704909 3.8675680 2.4009004 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8122928037 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.665600842 A.U. after 12 cycles NFock= 12 Conv=0.56D-09 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007268373 -0.000922251 -0.001064722 2 1 -0.000405406 -0.000074484 0.000140260 3 1 -0.000401403 -0.000226643 -0.000090363 4 6 0.001202968 0.000350921 -0.000832819 5 6 0.022290391 0.000315976 0.003902202 6 1 0.000595388 0.000437717 0.000191560 7 1 0.003344546 0.000441478 0.000773819 8 1 0.000949484 -0.000322707 -0.000183889 9 6 -0.022290334 0.000315985 -0.003902158 10 1 -0.003344553 0.000441483 -0.000773818 11 1 -0.000949463 -0.000322710 0.000183901 12 6 -0.001203099 0.000350917 0.000832719 13 6 0.007268455 -0.000922271 0.001064788 14 1 -0.000595432 0.000437718 -0.000191584 15 1 0.000405408 -0.000074486 -0.000140262 16 1 0.000401424 -0.000226642 0.000090367 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290391 RMS 0.004929830 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 = 0.000000840 at pt 32 Maximum DWI gradient std dev = 0.005242420 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14139 # 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 0.768498 1.225681 0.220242 2 1 0 1.243481 2.112663 -0.181551 3 1 0 0.810176 1.277423 1.301486 4 6 0 1.413790 -0.030334 -0.288314 5 6 0 1.247727 -1.195973 0.305296 6 1 0 1.861613 0.014374 -1.265441 7 1 0 1.564713 -2.118204 -0.145584 8 1 0 0.810063 -1.278837 1.278937 9 6 0 -1.247729 -1.195971 -0.305296 10 1 0 -1.564715 -2.118202 0.145584 11 1 0 -0.810068 -1.278835 -1.278938 12 6 0 -1.413789 -0.030332 0.288315 13 6 0 -0.768496 1.225682 -0.220242 14 1 0 -1.861608 0.014377 1.265444 15 1 0 -1.243478 2.112665 0.181550 16 1 0 -0.810174 1.277422 -1.301486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756354 0.000000 4 C 1.500869 2.152404 2.145237 0.000000 5 C 2.470082 3.344265 2.702134 1.318584 0.000000 6 H 2.206676 2.441254 3.047938 1.075789 2.075816 7 H 3.456784 4.243197 3.767442 2.098178 1.074376 8 H 2.719407 3.717950 2.556359 2.092731 1.070697 9 C 3.194645 4.143489 3.596442 2.905629 2.569070 10 H 4.078114 5.088536 4.301916 3.663189 2.964092 11 H 3.318435 4.113828 3.977214 2.735989 2.598304 12 C 2.518845 3.445909 2.771779 2.885777 2.905628 13 C 1.598867 2.199155 2.193293 2.518846 3.194645 14 H 3.078500 4.017235 2.955506 3.625521 3.472001 15 H 2.199155 2.513326 2.483823 3.445910 4.143489 16 H 2.193294 2.483824 3.066104 2.771780 3.596441 6 7 8 9 10 6 H 0.000000 7 H 2.426957 0.000000 8 H 3.041712 1.817497 0.000000 9 C 3.472006 2.964094 2.598301 0.000000 10 H 4.275348 3.142944 2.761991 1.074376 0.000000 11 H 2.968241 2.761995 3.027796 1.070697 1.817497 12 C 3.625523 3.663189 2.735985 1.318584 2.098178 13 C 3.078503 4.078114 3.318434 2.470081 3.456784 14 H 4.501972 4.275345 2.968234 2.075816 2.426958 15 H 4.017237 5.088537 4.113827 3.344265 4.243197 16 H 2.955509 4.301916 3.977212 2.702133 3.767441 11 12 13 14 15 11 H 0.000000 12 C 2.092730 0.000000 13 C 2.719406 1.500869 0.000000 14 H 3.041712 1.075789 2.206676 0.000000 15 H 3.717948 2.152404 1.083413 2.441255 0.000000 16 H 2.556356 2.145237 1.083283 3.047938 1.756354 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): 4.5761386 3.8102662 2.3809202 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4036404934 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724765. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.668853917 A.U. after 12 cycles NFock= 12 Conv=0.49D-09 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004239206 -0.001201510 -0.000264630 2 1 -0.000233892 -0.000068151 0.000182668 3 1 -0.000276151 -0.000254841 -0.000018363 4 6 0.002015082 0.000436986 -0.000525431 5 6 0.019758970 0.000483879 0.003100221 6 1 0.000539129 0.000412820 0.000164011 7 1 0.002993722 0.000511260 0.000668391 8 1 0.001027935 -0.000320444 -0.000108879 9 6 -0.019758926 0.000483883 -0.003100187 10 1 -0.002993729 0.000511266 -0.000668391 11 1 -0.001027918 -0.000320447 0.000108890 12 6 -0.002015178 0.000436988 0.000525351 13 6 0.004239265 -0.001201518 0.000264681 14 1 -0.000539164 0.000412822 -0.000164031 15 1 0.000233894 -0.000068152 -0.000182667 16 1 0.000276166 -0.000254838 0.000018366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758970 RMS 0.004261445 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 = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005689684 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45541 # 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 0.763422 1.223735 0.220237 2 1 0 1.240244 2.111586 -0.177918 3 1 0 0.806008 1.272611 1.301696 4 6 0 1.417355 -0.029468 -0.288955 5 6 0 1.276102 -1.195100 0.309583 6 1 0 1.871140 0.021412 -1.263054 7 1 0 1.616430 -2.111552 -0.135981 8 1 0 0.828233 -1.284170 1.278203 9 6 0 -1.276104 -1.195098 -0.309583 10 1 0 -1.616433 -2.111550 0.135981 11 1 0 -0.828239 -1.284167 -1.278204 12 6 0 -1.417355 -0.029466 0.288956 13 6 0 -0.763420 1.223735 -0.220238 14 1 0 -1.871136 0.021414 1.263057 15 1 0 -1.240242 2.111588 0.177917 16 1 0 -0.806007 1.272610 -1.301696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755477 0.000000 4 C 1.502472 2.151234 2.144603 0.000000 5 C 2.474183 3.342621 2.700902 1.317914 0.000000 6 H 2.207436 2.438110 3.045972 1.075815 2.075369 7 H 3.461019 4.240067 3.765137 2.097166 1.074354 8 H 2.722696 3.717687 2.556985 2.092206 1.070862 9 C 3.207979 4.157343 3.608461 2.934935 2.626237 10 H 4.098162 5.108230 4.321996 3.703985 3.039206 11 H 3.326903 4.125578 3.982933 2.756007 2.637660 12 C 2.516152 3.444548 2.768463 2.893019 2.934933 13 C 1.589108 2.191972 2.186727 2.516152 3.207978 14 H 3.077977 4.015709 2.955349 3.636689 3.506298 15 H 2.191972 2.505879 2.480705 3.444548 4.157343 16 H 2.186727 2.480706 3.062065 2.768464 3.608460 6 7 8 9 10 6 H 0.000000 7 H 2.425841 0.000000 8 H 3.041412 1.818167 0.000000 9 C 3.506301 3.039207 2.637657 0.000000 10 H 4.320878 3.244282 2.822343 1.074354 0.000000 11 H 2.998568 2.822347 3.046164 1.070862 1.818167 12 C 3.636691 3.703985 2.756004 1.317914 2.097166 13 C 3.077979 4.098162 3.326901 2.474183 3.461019 14 H 4.515071 4.320876 2.998562 2.075369 2.425842 15 H 4.015710 5.108230 4.125577 3.342620 4.240067 16 H 2.955352 4.321996 3.982931 2.700900 3.765136 11 12 13 14 15 11 H 0.000000 12 C 2.092206 0.000000 13 C 2.722695 1.502472 0.000000 14 H 3.041412 1.075815 2.207436 0.000000 15 H 3.717686 2.151234 1.083590 2.438110 0.000000 16 H 2.556982 2.144603 1.083400 3.045973 1.755477 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): 4.5840735 3.7465121 2.3587892 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 229.9240004053 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724765. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.671705742 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002513461 -0.001349579 0.000219623 2 1 -0.000139727 -0.000060536 0.000214140 3 1 -0.000204745 -0.000268464 0.000024148 4 6 0.002642624 0.000474958 -0.000284203 5 6 0.017450904 0.000591707 0.002410356 6 1 0.000483784 0.000379499 0.000133645 7 1 0.002600706 0.000526649 0.000548556 8 1 0.001045533 -0.000294241 -0.000056997 9 6 -0.017450870 0.000591709 -0.002410329 10 1 -0.002600712 0.000526656 -0.000548556 11 1 -0.001045519 -0.000294245 0.000057007 12 6 -0.002642694 0.000474963 0.000284138 13 6 0.002513503 -0.001349580 -0.000219584 14 1 -0.000483810 0.000379501 -0.000133661 15 1 0.000139729 -0.000060537 -0.000214138 16 1 0.000204754 -0.000268460 -0.000024145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450904 RMS 0.003737618 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 = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006127380 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76958 # 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 0.759887 1.221326 0.220887 2 1 0 1.237887 2.110525 -0.173253 3 1 0 0.802258 1.266964 1.302588 4 6 0 1.422265 -0.028423 -0.289335 5 6 0 1.304509 -1.193965 0.313384 6 1 0 1.880790 0.028753 -1.260900 7 1 0 1.667273 -2.104024 -0.127437 8 1 0 0.848907 -1.289606 1.277980 9 6 0 -1.304512 -1.193963 -0.313385 10 1 0 -1.667276 -2.104022 0.127437 11 1 0 -0.848911 -1.289604 -1.277982 12 6 0 -1.422264 -0.028421 0.289335 13 6 0 -0.759885 1.221327 -0.220887 14 1 0 -1.880786 0.028755 1.260902 15 1 0 -1.237884 2.110527 0.173252 16 1 0 -0.802256 1.266964 -1.302588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083492 1.754843 0.000000 4 C 1.503643 2.150016 2.143981 0.000000 5 C 2.477661 3.340795 2.699436 1.317431 0.000000 6 H 2.207792 2.435174 3.044317 1.075850 2.074972 7 H 3.464482 4.236614 3.762550 2.096273 1.074304 8 H 2.725831 3.717294 2.557115 2.091841 1.071058 9 C 3.221927 4.171699 3.620223 2.965531 2.683250 10 H 4.117984 5.127650 4.340867 3.745273 3.113565 11 H 3.337605 4.139569 3.990206 2.779612 2.679331 12 C 2.515619 3.444631 2.766443 2.902793 2.965530 13 C 1.582679 2.187244 2.182510 2.515619 3.221926 14 H 3.078476 4.014560 2.955271 3.649198 3.541037 15 H 2.187244 2.499902 2.479754 3.444631 4.171698 16 H 2.182510 2.479754 3.059642 2.766443 3.620222 6 7 8 9 10 6 H 0.000000 7 H 2.424679 0.000000 8 H 3.041178 1.818845 0.000000 9 C 3.541040 3.113566 2.679328 0.000000 10 H 4.366346 3.344275 2.884128 1.074304 0.000000 11 H 3.031439 2.884132 3.068473 1.071058 1.818845 12 C 3.649200 3.745273 2.779609 1.317431 2.096273 13 C 3.078477 4.117984 3.337604 2.477660 3.464482 14 H 4.528679 4.366344 3.031434 2.074972 2.424679 15 H 4.014561 5.127650 4.139568 3.340794 4.236614 16 H 2.955274 4.340866 3.990204 2.699435 3.762549 11 12 13 14 15 11 H 0.000000 12 C 2.091841 0.000000 13 C 2.725830 1.503643 0.000000 14 H 3.041178 1.075850 2.207792 0.000000 15 H 3.717293 2.150016 1.083746 2.435175 0.000000 16 H 2.557112 2.143981 1.083492 3.044317 1.754843 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): 4.5941256 3.6790383 2.3353153 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 229.4006086664 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724767. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.674217114 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605829 -0.001430433 0.000507275 2 1 -0.000098669 -0.000052863 0.000236288 3 1 -0.000173143 -0.000273670 0.000048237 4 6 0.003012019 0.000501458 -0.000108299 5 6 0.015374166 0.000660633 0.001840929 6 1 0.000428969 0.000347473 0.000106373 7 1 0.002224063 0.000505949 0.000432460 8 1 0.001021662 -0.000258558 -0.000024210 9 6 -0.015374140 0.000660633 -0.001840908 10 1 -0.002224068 0.000505956 -0.000432460 11 1 -0.001021650 -0.000258562 0.000024218 12 6 -0.003012069 0.000501465 0.000108247 13 6 0.001605859 -0.001430429 -0.000507245 14 1 -0.000428989 0.000347476 -0.000106386 15 1 0.000098671 -0.000052864 -0.000236285 16 1 0.000173149 -0.000273665 -0.000048235 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374166 RMS 0.003300253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006326986 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08382 # 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 0.757196 1.218475 0.222081 2 1 0 1.235829 2.109508 -0.167522 3 1 0 0.798426 1.260491 1.304053 4 6 0 1.428310 -0.027192 -0.289483 5 6 0 1.332856 -1.192592 0.316692 6 1 0 1.890402 0.036408 -1.259003 7 1 0 1.716603 -2.095884 -0.120112 8 1 0 0.871605 -1.294972 1.278148 9 6 0 -1.332859 -1.192590 -0.316692 10 1 0 -1.716605 -2.095882 0.120112 11 1 0 -0.871609 -1.294970 -1.278149 12 6 0 -1.428310 -0.027190 0.289484 13 6 0 -0.757194 1.218476 -0.222081 14 1 0 -1.890399 0.036410 1.259004 15 1 0 -1.235826 2.109509 0.167521 16 1 0 -0.798424 1.260491 -1.304053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754333 0.000000 4 C 1.504586 2.148816 2.143418 0.000000 5 C 2.480641 3.338823 2.697798 1.317086 0.000000 6 H 2.207951 2.432599 3.043032 1.075891 2.074635 7 H 3.467353 4.233050 3.759860 2.095539 1.074242 8 H 2.728697 3.716598 2.556642 2.091568 1.071276 9 C 3.236022 4.186198 3.631363 2.997156 2.739930 10 H 4.137034 5.146348 4.358020 3.786521 3.186502 11 H 3.349792 4.155148 3.998396 2.806127 2.722806 12 C 2.516478 3.445572 2.765109 2.914701 2.997155 13 C 1.578182 2.183816 2.179634 2.516478 3.236022 14 H 3.079326 4.013230 2.954689 3.662744 3.576000 15 H 2.183816 2.494259 2.480064 3.445572 4.186198 16 H 2.179634 2.480064 3.058128 2.765109 3.631362 6 7 8 9 10 6 H 0.000000 7 H 2.423623 0.000000 8 H 3.040996 1.819509 0.000000 9 C 3.576003 3.186503 2.722804 0.000000 10 H 4.411249 3.441602 2.946411 1.074242 0.000000 11 H 3.066210 2.946414 3.094100 1.071276 1.819509 12 C 3.662746 3.786520 2.806124 1.317086 2.095539 13 C 3.079328 4.137034 3.349790 2.480641 3.467352 14 H 4.542557 4.411247 3.066205 2.074635 2.423623 15 H 4.013231 5.146348 4.155147 3.338823 4.233050 16 H 2.954691 4.358019 3.998394 2.697796 3.759859 11 12 13 14 15 11 H 0.000000 12 C 2.091568 0.000000 13 C 2.728696 1.504586 0.000000 14 H 3.040996 1.075891 2.207951 0.000000 15 H 3.716597 2.148816 1.083890 2.432600 0.000000 16 H 2.556640 2.143418 1.083572 3.043032 1.754333 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): 4.6062128 3.6098819 2.3111513 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 228.8561943411 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724709. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.676431415 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.31D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130598 -0.001468704 0.000695365 2 1 -0.000083126 -0.000046776 0.000253438 3 1 -0.000163265 -0.000275416 0.000062809 4 6 0.003138181 0.000522155 0.000014796 5 6 0.013516853 0.000703532 0.001379706 6 1 0.000372996 0.000318962 0.000083607 7 1 0.001889233 0.000468645 0.000329590 8 1 0.000973414 -0.000222410 -0.000004616 9 6 -0.013516832 0.000703533 -0.001379689 10 1 -0.001889237 0.000468651 -0.000329590 11 1 -0.000973405 -0.000222414 0.000004623 12 6 -0.003138217 0.000522163 -0.000014838 13 6 0.001130619 -0.001468698 -0.000695342 14 1 -0.000373011 0.000318965 -0.000083617 15 1 0.000083127 -0.000046777 -0.000253434 16 1 0.000163269 -0.000275412 -0.000062807 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516853 RMS 0.002918802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006337665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39810 # 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 0.754942 1.215194 0.223796 2 1 0 1.233782 2.108534 -0.160619 3 1 0 0.794166 1.253129 1.306066 4 6 0 1.435225 -0.025765 -0.289432 5 6 0 1.361098 -1.190993 0.319517 6 1 0 1.899764 0.044410 -1.257379 7 1 0 1.764231 -2.087287 -0.114068 8 1 0 0.896000 -1.300200 1.278622 9 6 0 -1.361100 -1.190991 -0.319517 10 1 0 -1.764234 -2.087285 0.114068 11 1 0 -0.896005 -1.300198 -1.278623 12 6 0 -1.435225 -0.025763 0.289432 13 6 0 -0.754941 1.215194 -0.223797 14 1 0 -1.899761 0.044412 1.257380 15 1 0 -1.233779 2.108536 0.160618 16 1 0 -0.794164 1.253129 -1.306066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753894 0.000000 4 C 1.505379 2.147650 2.142928 0.000000 5 C 2.483208 3.336707 2.696001 1.316841 0.000000 6 H 2.207992 2.430437 3.042137 1.075938 2.074363 7 H 3.469755 4.229475 3.757152 2.094964 1.074177 8 H 2.731256 3.715504 2.555506 2.091349 1.071505 9 C 3.250007 4.200657 3.641622 3.029537 2.796198 10 H 4.155076 5.164150 4.373172 3.827430 3.257798 11 H 3.363047 4.171975 4.007090 2.835015 2.767759 12 C 2.518156 3.446935 2.763927 2.928236 3.029535 13 C 1.574829 2.181069 2.177533 2.518157 3.250007 14 H 3.080012 4.011285 2.953068 3.676913 3.610957 15 H 2.181069 2.488382 2.481195 3.446935 4.200657 16 H 2.177533 2.481196 3.057128 2.763927 3.641622 6 7 8 9 10 6 H 0.000000 7 H 2.422739 0.000000 8 H 3.040858 1.820142 0.000000 9 C 3.610960 3.257799 2.767757 0.000000 10 H 4.455319 3.535833 3.008743 1.074177 0.000000 11 H 3.102377 3.008746 3.122624 1.071505 1.820142 12 C 3.676914 3.827429 2.835012 1.316841 2.094964 13 C 3.080014 4.155076 3.363045 2.483207 3.469754 14 H 4.556359 4.455317 3.102372 2.074363 2.422739 15 H 4.011286 5.164150 4.171974 3.336707 4.229475 16 H 2.953070 4.373172 4.007088 2.696000 3.757151 11 12 13 14 15 11 H 0.000000 12 C 2.091349 0.000000 13 C 2.731255 1.505379 0.000000 14 H 3.040858 1.075938 2.207992 0.000000 15 H 3.715504 2.147650 1.084029 2.430437 0.000000 16 H 2.555504 2.142928 1.083645 3.042138 1.753894 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): 4.6202661 3.5404316 2.2867721 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 228.3067350876 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724709. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.678383456 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868746 -0.001470216 0.000835435 2 1 -0.000076421 -0.000042809 0.000268376 3 1 -0.000163215 -0.000275862 0.000072294 4 6 0.003075832 0.000533140 0.000099682 5 6 0.011863087 0.000725924 0.001009939 6 1 0.000315271 0.000292989 0.000064618 7 1 0.001601142 0.000426502 0.000242465 8 1 0.000913288 -0.000189680 0.000006819 9 6 -0.011863070 0.000725925 -0.001009925 10 1 -0.001601146 0.000426508 -0.000242465 11 1 -0.000913281 -0.000189683 -0.000006814 12 6 -0.003075859 0.000533148 -0.000099715 13 6 0.000868760 -0.001470209 -0.000835417 14 1 -0.000315283 0.000292991 -0.000064626 15 1 0.000076422 -0.000042810 -0.000268373 16 1 0.000163218 -0.000275858 -0.000072292 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863087 RMS 0.002579570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006283733 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71239 # 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 0.752899 1.211503 0.226061 2 1 0 1.231659 2.107592 -0.152387 3 1 0 0.789243 1.244789 1.308651 4 6 0 1.442740 -0.024136 -0.289203 5 6 0 1.389208 -1.189180 0.321879 6 1 0 1.908607 0.052774 -1.256055 7 1 0 1.810162 -2.078321 -0.109334 8 1 0 0.921897 -1.305279 1.279357 9 6 0 -1.389211 -1.189178 -0.321879 10 1 0 -1.810165 -2.078319 0.109334 11 1 0 -0.921901 -1.305277 -1.279358 12 6 0 -1.442740 -0.024134 0.289204 13 6 0 -0.752897 1.211504 -0.226061 14 1 0 -1.908605 0.052776 1.256056 15 1 0 -1.231655 2.107594 0.152387 16 1 0 -0.789241 1.244789 -1.308651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753509 0.000000 4 C 1.506049 2.146518 2.142514 0.000000 5 C 2.485427 3.334435 2.694045 1.316667 0.000000 6 H 2.207936 2.428707 3.041643 1.075988 2.074150 7 H 3.471777 4.225919 3.754466 2.094523 1.074113 8 H 2.733530 3.713965 2.553684 2.091168 1.071738 9 C 3.263761 4.215018 3.650819 3.062407 2.852023 10 H 4.172032 5.181027 4.386151 3.867802 3.327422 11 H 3.377192 4.189936 4.016048 2.865878 2.814012 12 C 2.520241 3.448430 2.762460 2.942881 3.062406 13 C 1.572207 2.178729 2.175924 2.520241 3.263761 14 H 3.080120 4.008396 2.949923 3.691241 3.645643 15 H 2.178729 2.482096 2.483024 3.448430 4.215017 16 H 2.175924 2.483025 3.056450 2.762460 3.650818 6 7 8 9 10 6 H 0.000000 7 H 2.422029 0.000000 8 H 3.040759 1.820734 0.000000 9 C 3.645646 3.327422 2.814011 0.000000 10 H 4.498345 3.626925 3.070946 1.074113 0.000000 11 H 3.139526 3.070948 3.153825 1.071738 1.820734 12 C 3.691242 3.867801 2.865876 1.316667 2.094523 13 C 3.080121 4.172031 3.377191 2.485427 3.471777 14 H 4.569662 4.498344 3.139522 2.074150 2.422029 15 H 4.008397 5.181026 4.189935 3.334434 4.225919 16 H 2.949924 4.386151 4.016046 2.694044 3.754466 11 12 13 14 15 11 H 0.000000 12 C 2.091168 0.000000 13 C 2.733530 1.506049 0.000000 14 H 3.040759 1.075988 2.207936 0.000000 15 H 3.713964 2.146518 1.084163 2.428708 0.000000 16 H 2.553683 2.142514 1.083712 3.041643 1.753509 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): 4.6361765 3.4716267 2.2625129 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 227.7626876388 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.680103223 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000714504 -0.001438625 0.000947300 2 1 -0.000071703 -0.000040844 0.000281623 3 1 -0.000166792 -0.000275163 0.000078116 4 6 0.002885245 0.000531245 0.000158878 5 6 0.010396210 0.000731556 0.000716089 6 1 0.000256650 0.000268246 0.000048551 7 1 0.001356104 0.000384793 0.000170203 8 1 0.000849274 -0.000161221 0.000013436 9 6 -0.010396196 0.000731560 -0.000716078 10 1 -0.001356106 0.000384798 -0.000170203 11 1 -0.000849268 -0.000161223 -0.000013431 12 6 -0.002885265 0.000531253 -0.000158904 13 6 0.000714513 -0.001438619 -0.000947286 14 1 -0.000256659 0.000268248 -0.000048558 15 1 0.000071704 -0.000040844 -0.000281620 16 1 0.000166793 -0.000275160 -0.000078115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396210 RMS 0.002276127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254125 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02669 # 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 0.750930 1.207435 0.228917 2 1 0 1.229464 2.106668 -0.142670 3 1 0 0.783492 1.235385 1.311843 4 6 0 1.450607 -0.022313 -0.288810 5 6 0 1.417172 -1.187164 0.323801 6 1 0 1.916639 0.061485 -1.255068 7 1 0 1.854455 -2.069038 -0.105931 8 1 0 0.949196 -1.310221 1.280345 9 6 0 -1.417175 -1.187162 -0.323801 10 1 0 -1.854458 -2.069035 0.105931 11 1 0 -0.949200 -1.310219 -1.280346 12 6 0 -1.450606 -0.022311 0.288810 13 6 0 -0.750928 1.207436 -0.228918 14 1 0 -1.916637 0.061487 1.255069 15 1 0 -1.229461 2.106670 0.142669 16 1 0 -0.783490 1.235385 -1.311843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753178 0.000000 4 C 1.506609 2.145419 2.142180 0.000000 5 C 2.487366 3.331990 2.691936 1.316544 0.000000 6 H 2.207780 2.427429 3.041561 1.076040 2.073986 7 H 3.473495 4.222379 3.751833 2.094187 1.074052 8 H 2.735581 3.711961 2.551188 2.091020 1.071970 9 C 3.277235 4.229281 3.658824 3.095524 2.907389 10 H 4.187891 5.197006 4.396839 3.907473 3.395398 11 H 3.392183 4.209038 4.025141 2.898433 2.861494 12 C 2.522425 3.449856 2.760360 2.958155 3.095522 13 C 1.570093 2.176697 2.174665 2.522425 3.277235 14 H 3.079301 4.004296 2.944818 3.705255 3.679765 15 H 2.176697 2.475425 2.485575 3.449856 4.229281 16 H 2.174665 2.485575 3.056003 2.760360 3.658824 6 7 8 9 10 6 H 0.000000 7 H 2.421469 0.000000 8 H 3.040698 1.821279 0.000000 9 C 3.679768 3.395399 2.861493 0.000000 10 H 4.540111 3.714959 3.132973 1.074052 0.000000 11 H 3.177301 3.132975 3.187639 1.071970 1.821279 12 C 3.705256 3.907472 2.898431 1.316544 2.094187 13 C 3.079302 4.187891 3.392181 2.487365 3.473495 14 H 4.582007 4.540109 3.177298 2.073986 2.421469 15 H 4.004297 5.197006 4.209038 3.331990 4.222379 16 H 2.944819 4.396838 4.025140 2.691935 3.751833 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.735581 1.506609 0.000000 14 H 3.040698 1.076040 2.207780 0.000000 15 H 3.711960 2.145419 1.084293 2.427430 0.000000 16 H 2.551187 2.142180 1.083775 3.041561 1.753178 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): 4.6537983 3.4041211 2.2386158 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 227.2309343625 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.681617338 A.U. after 11 cycles NFock= 11 Conv=0.87D-09 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618373 -0.001380145 0.001035277 2 1 -0.000067217 -0.000040695 0.000292337 3 1 -0.000170797 -0.000272705 0.000080343 4 6 0.002618039 0.000515976 0.000201344 5 6 0.009099123 0.000724646 0.000485220 6 1 0.000198967 0.000243936 0.000035107 7 1 0.001148314 0.000345526 0.000111066 8 1 0.000785826 -0.000136552 0.000017031 9 6 -0.009099111 0.000724650 -0.000485212 10 1 -0.001148316 0.000345530 -0.000111067 11 1 -0.000785821 -0.000136554 -0.000017027 12 6 -0.002618054 0.000515984 -0.000201364 13 6 0.000618378 -0.001380139 -0.001035267 14 1 -0.000198974 0.000243938 -0.000035111 15 1 0.000067217 -0.000040695 -0.000292335 16 1 0.000170798 -0.000272702 -0.000080342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099123 RMS 0.002004819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006311330 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34099 # 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 0.748947 1.203027 0.232405 2 1 0 1.227229 2.105745 -0.131343 3 1 0 0.776798 1.224861 1.315663 4 6 0 1.458603 -0.020310 -0.288258 5 6 0 1.444975 -1.184955 0.325311 6 1 0 1.923572 0.070501 -1.254456 7 1 0 1.897173 -2.059473 -0.103869 8 1 0 0.977851 -1.315032 1.281598 9 6 0 -1.444977 -1.184952 -0.325311 10 1 0 -1.897177 -2.059470 0.103869 11 1 0 -0.977855 -1.315030 -1.281599 12 6 0 -1.458603 -0.020308 0.288258 13 6 0 -0.748945 1.203028 -0.232405 14 1 0 -1.923570 0.070503 1.254457 15 1 0 -1.227226 2.105746 0.131342 16 1 0 -0.776796 1.224862 -1.315663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752903 0.000000 4 C 1.507068 2.144356 2.141932 0.000000 5 C 2.489085 3.329362 2.689697 1.316454 0.000000 6 H 2.207514 2.426622 3.041899 1.076096 2.073858 7 H 3.474969 4.218841 3.749288 2.093927 1.073993 8 H 2.737485 3.709489 2.548066 2.090903 1.072198 9 C 3.290410 4.243465 3.665554 3.128665 2.962285 10 H 4.202664 5.212125 4.405158 3.946289 3.461761 11 H 3.408030 4.229324 4.034306 2.932465 2.910186 12 C 2.524469 3.451066 2.757358 2.973628 3.128664 13 C 1.568352 2.174942 2.173680 2.524469 3.290409 14 H 3.077263 3.998773 2.937393 3.718510 3.713029 15 H 2.174942 2.468471 2.488912 3.451066 4.243465 16 H 2.173680 2.488912 3.055737 2.757358 3.665553 6 7 8 9 10 6 H 0.000000 7 H 2.421020 0.000000 8 H 3.040668 1.821775 0.000000 9 C 3.713031 3.461762 2.910184 0.000000 10 H 4.580387 3.800033 3.194842 1.073993 0.000000 11 H 3.215386 3.194844 3.224091 1.072198 1.821775 12 C 3.718510 3.946288 2.932463 1.316454 2.093927 13 C 3.077264 4.202663 3.408028 2.489085 3.474969 14 H 4.592946 4.580385 3.215383 2.073858 2.421020 15 H 3.998773 5.212125 4.229323 3.329361 4.218841 16 H 2.937394 4.405158 4.034304 2.689697 3.749288 11 12 13 14 15 11 H 0.000000 12 C 2.090903 0.000000 13 C 2.737485 1.507068 0.000000 14 H 3.040668 1.076096 2.207514 0.000000 15 H 3.709488 2.144356 1.084419 2.426623 0.000000 16 H 2.548065 2.141932 1.083836 3.041899 1.752903 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): 4.6729756 3.3383795 2.2152612 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 226.7162331820 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724515. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.682949710 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555121 -0.001302321 0.001097687 2 1 -0.000063051 -0.000042237 0.000299245 3 1 -0.000173343 -0.000267804 0.000078674 4 6 0.002314385 0.000488455 0.000232418 5 6 0.007954826 0.000709514 0.000307042 6 1 0.000144453 0.000219727 0.000024456 7 1 0.000972265 0.000309461 0.000063588 8 1 0.000724959 -0.000114807 0.000018341 9 6 -0.007954815 0.000709520 -0.000307036 10 1 -0.000972266 0.000309465 -0.000063588 11 1 -0.000724955 -0.000114808 -0.000018339 12 6 -0.002314397 0.000488462 -0.000232433 13 6 0.000555124 -0.001302316 -0.001097679 14 1 -0.000144458 0.000219729 -0.000024460 15 1 0.000063051 -0.000042237 -0.000299243 16 1 0.000173343 -0.000267802 -0.000078673 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954826 RMS 0.001762954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523581 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65529 # 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 0.746888 1.198316 0.236539 2 1 0 1.224980 2.104798 -0.118352 3 1 0 0.769104 1.213204 1.320103 4 6 0 1.466544 -0.018147 -0.287548 5 6 0 1.472599 -1.182557 0.326442 6 1 0 1.929166 0.079754 -1.254246 7 1 0 1.938382 -2.049653 -0.103132 8 1 0 1.007831 -1.319702 1.283136 9 6 0 -1.472601 -1.182555 -0.326442 10 1 0 -1.938385 -2.049650 0.103133 11 1 0 -1.007834 -1.319700 -1.283137 12 6 0 -1.466544 -0.018145 0.287548 13 6 0 -0.746886 1.198317 -0.236539 14 1 0 -1.929164 0.079756 1.254247 15 1 0 -1.224977 2.104799 0.118352 16 1 0 -0.769102 1.213204 -1.320103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752688 0.000000 4 C 1.507433 2.143333 2.141772 0.000000 5 C 2.490642 3.326539 2.687366 1.316385 0.000000 6 H 2.207125 2.426301 3.042651 1.076155 2.073754 7 H 3.476253 4.215285 3.746871 2.093718 1.073938 8 H 2.739320 3.706551 2.544400 2.090816 1.072419 9 C 3.303275 4.257574 3.670969 3.161635 3.016697 10 H 4.216370 5.226411 4.411092 3.984116 3.526546 11 H 3.424744 4.250808 4.043510 2.967792 2.960085 12 C 2.526195 3.451948 2.753273 2.988937 3.161634 13 C 1.566897 2.173461 2.172920 2.526195 3.303275 14 H 3.073786 3.991672 2.927404 3.730624 3.745163 15 H 2.173461 2.461365 2.493092 3.451948 4.257573 16 H 2.172920 2.493092 3.055612 2.753273 3.670968 6 7 8 9 10 6 H 0.000000 7 H 2.420644 0.000000 8 H 3.040665 1.822222 0.000000 9 C 3.745165 3.526547 2.960083 0.000000 10 H 4.618959 3.882250 3.256596 1.073938 0.000000 11 H 3.253502 3.256598 3.263229 1.072419 1.822222 12 C 3.730624 3.984115 2.967790 1.316385 2.093718 13 C 3.073787 4.216369 3.424743 2.490642 3.476253 14 H 4.602092 4.618958 3.253499 2.073754 2.420644 15 H 3.991673 5.226410 4.250807 3.326538 4.215285 16 H 2.927405 4.411091 4.043509 2.687366 3.746871 11 12 13 14 15 11 H 0.000000 12 C 2.090816 0.000000 13 C 2.739320 1.507433 0.000000 14 H 3.040665 1.076155 2.207125 0.000000 15 H 3.706551 2.143333 1.084541 2.426301 0.000000 16 H 2.544399 2.141772 1.083894 3.042651 1.752688 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): 4.6935691 3.2747203 2.1925817 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 226.2219401648 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724487. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.684121779 A.U. after 11 cycles NFock= 11 Conv=0.80D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510005 -0.001212197 0.001131264 2 1 -0.000059649 -0.000045302 0.000301132 3 1 -0.000173165 -0.000259937 0.000072937 4 6 0.002004127 0.000450331 0.000254652 5 6 0.006946968 0.000689769 0.000173481 6 1 0.000095256 0.000195560 0.000016925 7 1 0.000823243 0.000276924 0.000026756 8 1 0.000667197 -0.000095159 0.000017560 9 6 -0.006946959 0.000689776 -0.000173477 10 1 -0.000823243 0.000276927 -0.000026757 11 1 -0.000667194 -0.000095159 -0.000017558 12 6 -0.002004137 0.000450338 -0.000254663 13 6 0.000510006 -0.001212193 -0.001131259 14 1 -0.000095260 0.000195561 -0.000016927 15 1 0.000059649 -0.000045302 -0.000301130 16 1 0.000173165 -0.000259936 -0.000072937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946968 RMS 0.001548064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985657 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96959 # 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 0.744714 1.193337 0.241301 2 1 0 1.222729 2.103794 -0.103736 3 1 0 0.760417 1.200450 1.325113 4 6 0 1.474287 -0.015855 -0.286681 5 6 0 1.500029 -1.179971 0.327237 6 1 0 1.933259 0.089153 -1.254441 7 1 0 1.978156 -2.039595 -0.103660 8 1 0 1.039088 -1.324200 1.284978 9 6 0 -1.500032 -1.179968 -0.327237 10 1 0 -1.978159 -2.039592 0.103661 11 1 0 -1.039091 -1.324198 -1.284979 12 6 0 -1.474287 -0.015853 0.286681 13 6 0 -0.744712 1.193338 -0.241301 14 1 0 -1.933258 0.089155 1.254442 15 1 0 -1.222726 2.103796 0.103735 16 1 0 -0.760415 1.200450 -1.325113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083949 1.752533 0.000000 4 C 1.507709 2.142350 2.141702 0.000000 5 C 2.492082 3.323514 2.684992 1.316329 0.000000 6 H 2.206606 2.426470 3.043787 1.076217 2.073661 7 H 3.477388 4.211692 3.744619 2.093539 1.073886 8 H 2.741151 3.703160 2.540300 2.090759 1.072631 9 C 3.315825 4.271589 3.675089 3.194272 3.070619 10 H 4.229044 5.239881 4.414704 4.020853 3.589809 11 H 3.442306 4.273440 4.052734 3.004235 3.011175 12 C 2.527482 3.452423 2.748023 3.003802 3.194271 13 C 1.565662 2.172252 2.172353 2.527482 3.315825 14 H 3.068747 3.982922 2.914764 3.741316 3.775957 15 H 2.172252 2.454240 2.498129 3.452423 4.271589 16 H 2.172353 2.498129 3.055589 2.748023 3.675088 6 7 8 9 10 6 H 0.000000 7 H 2.420306 0.000000 8 H 3.040684 1.822624 0.000000 9 C 3.775959 3.589809 3.011174 0.000000 10 H 4.655662 3.961743 3.318294 1.073886 0.000000 11 H 3.291407 3.318295 3.305073 1.072631 1.822624 12 C 3.741317 4.020853 3.004233 1.316329 2.093539 13 C 3.068747 4.229044 3.442305 2.492082 3.477388 14 H 4.609170 4.655661 3.291404 2.073661 2.420306 15 H 3.982923 5.239880 4.273440 3.323514 4.211692 16 H 2.914765 4.414704 4.052733 2.684992 3.744619 11 12 13 14 15 11 H 0.000000 12 C 2.090759 0.000000 13 C 2.741151 1.507709 0.000000 14 H 3.040684 1.076217 2.206606 0.000000 15 H 3.703159 2.142350 1.084657 2.426470 0.000000 16 H 2.540299 2.141702 1.083949 3.043787 1.752533 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): 4.7154727 3.2133264 2.1706628 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 225.7501903653 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724457. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.685152525 A.U. after 11 cycles NFock= 11 Conv=0.77D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473450 -0.001115438 0.001133207 2 1 -0.000057284 -0.000049556 0.000297044 3 1 -0.000169422 -0.000248760 0.000063355 4 6 0.001708373 0.000403321 0.000268941 5 6 0.006060068 0.000667893 0.000078065 6 1 0.000053101 0.000171511 0.000012684 7 1 0.000697229 0.000248004 -0.000000196 8 1 0.000612274 -0.000076985 0.000014783 9 6 -0.006060060 0.000667900 -0.000078061 10 1 -0.000697228 0.000248006 0.000000196 11 1 -0.000612272 -0.000076985 -0.000014781 12 6 -0.001708380 0.000403328 -0.000268950 13 6 0.000473450 -0.001115434 -0.001133203 14 1 -0.000053104 0.000171512 -0.000012685 15 1 0.000057284 -0.000049556 -0.000297043 16 1 0.000169422 -0.000248759 -0.000063355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060068 RMS 0.001357575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007808925 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28389 # 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 0.742406 1.188122 0.246632 2 1 0 1.220466 2.102694 -0.087640 3 1 0 0.750816 1.186693 1.330598 4 6 0 1.481735 -0.013472 -0.285662 5 6 0 1.527259 -1.177188 0.327757 6 1 0 1.935796 0.098588 -1.255021 7 1 0 2.016600 -2.029312 -0.105329 8 1 0 1.071545 -1.328468 1.287134 9 6 0 -1.527261 -1.177186 -0.327757 10 1 0 -2.016603 -2.029309 0.105329 11 1 0 -1.071549 -1.328466 -1.287135 12 6 0 -1.481735 -0.013470 0.285662 13 6 0 -0.742404 1.188123 -0.246632 14 1 0 -1.935794 0.098591 1.255021 15 1 0 -1.220463 2.102695 0.087640 16 1 0 -0.750814 1.186694 -1.330598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141409 2.141714 0.000000 5 C 2.493445 3.320286 2.682628 1.316279 0.000000 6 H 2.205952 2.427120 3.045255 1.076283 2.073570 7 H 3.478408 4.208041 3.742564 2.093373 1.073840 8 H 2.743028 3.699331 2.535901 2.090731 1.072831 9 C 3.328061 4.285472 3.678002 3.226462 3.124066 10 H 4.240749 5.252552 4.416171 4.056456 3.651649 11 H 3.460648 4.297090 4.061966 3.041614 3.063423 12 C 2.528270 3.452448 2.741636 3.018040 3.226461 13 C 1.564599 2.171308 2.171949 2.528270 3.328061 14 H 3.062137 3.972550 2.899578 3.750436 3.805282 15 H 2.171308 2.447215 2.503986 3.452448 4.285472 16 H 2.171949 2.503986 3.055628 2.741636 3.678002 6 7 8 9 10 6 H 0.000000 7 H 2.419975 0.000000 8 H 3.040719 1.822982 0.000000 9 C 3.805283 3.651649 3.063422 0.000000 10 H 4.690411 4.038701 3.380015 1.073840 0.000000 11 H 3.328909 3.380016 3.349584 1.072831 1.822982 12 C 3.750437 4.056456 3.041612 1.316279 2.093373 13 C 3.062138 4.240749 3.460647 2.493445 3.478408 14 H 4.614057 4.690410 3.328907 2.073570 2.419975 15 H 3.972550 5.252551 4.297089 3.320286 4.208041 16 H 2.899579 4.416170 4.061965 2.682627 3.742564 11 12 13 14 15 11 H 0.000000 12 C 2.090731 0.000000 13 C 2.743028 1.507903 0.000000 14 H 3.040719 1.076283 2.205952 0.000000 15 H 3.699331 2.141409 1.084768 2.427120 0.000000 16 H 2.535901 2.141714 1.084000 3.045255 1.752435 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): 4.7386245 3.1542437 2.1495357 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 225.3018052430 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724457. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.686058376 A.U. after 11 cycles NFock= 11 Conv=0.71D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438996 -0.001016198 0.001102313 2 1 -0.000055902 -0.000054446 0.000286403 3 1 -0.000161670 -0.000234135 0.000050662 4 6 0.001440673 0.000349103 0.000275475 5 6 0.005279449 0.000645282 0.000015323 6 1 0.000019082 0.000147720 0.000011540 7 1 0.000590710 0.000222564 -0.000018071 8 1 0.000559610 -0.000059899 0.000010299 9 6 -0.005279441 0.000645288 -0.000015321 10 1 -0.000590710 0.000222565 0.000018071 11 1 -0.000559608 -0.000059898 -0.000010298 12 6 -0.001440679 0.000349109 -0.000275482 13 6 0.000438995 -0.001016195 -0.001102310 14 1 -0.000019084 0.000147720 -0.000011541 15 1 0.000055902 -0.000054445 -0.000286402 16 1 0.000161670 -0.000234134 -0.000050661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279449 RMS 0.001188706 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009078446 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59820 # 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 0.739967 1.182698 0.252428 2 1 0 1.218168 2.101449 -0.070321 3 1 0 0.740460 1.172087 1.336423 4 6 0 1.488845 -0.011045 -0.284503 5 6 0 1.554298 -1.174196 0.328075 6 1 0 1.936827 0.107931 -1.255941 7 1 0 2.053860 -2.018806 -0.107946 8 1 0 1.105101 -1.332429 1.289610 9 6 0 -1.554300 -1.174194 -0.328075 10 1 0 -2.053864 -2.018802 0.107946 11 1 0 -1.105104 -1.332427 -1.289611 12 6 0 -1.488844 -0.011043 0.284504 13 6 0 -0.739965 1.182699 -0.252428 14 1 0 -1.936826 0.107934 1.255941 15 1 0 -1.218165 2.101450 0.070321 16 1 0 -0.740458 1.172087 -1.336423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140506 2.141794 0.000000 5 C 2.494756 3.316858 2.680324 1.316229 0.000000 6 H 2.205170 2.428224 3.046977 1.076352 2.073472 7 H 3.479341 4.204318 3.740724 2.093208 1.073798 8 H 2.744983 3.695093 2.531353 2.090729 1.073017 9 C 3.339997 4.299168 3.679879 3.258150 3.177092 10 H 4.251584 5.264451 4.415787 4.090952 3.712229 11 H 3.479658 4.321546 4.071209 3.079750 3.116787 12 C 2.528566 3.452019 2.734251 3.031568 3.258150 13 C 1.563674 2.170610 2.171685 2.528566 3.339997 14 H 3.054075 3.960689 2.882144 3.757971 3.833110 15 H 2.170610 2.440390 2.510566 3.452019 4.299168 16 H 2.171685 2.510566 3.055687 2.734251 3.679878 6 7 8 9 10 6 H 0.000000 7 H 2.419628 0.000000 8 H 3.040762 1.823299 0.000000 9 C 3.833112 3.712230 3.116786 0.000000 10 H 4.723219 4.113394 3.441874 1.073798 0.000000 11 H 3.365874 3.441875 3.396673 1.073017 1.823299 12 C 3.757971 4.090952 3.079749 1.316229 2.093208 13 C 3.054075 4.251584 3.479658 2.494756 3.479341 14 H 4.616788 4.723217 3.365872 2.073472 2.419628 15 H 3.960690 5.264450 4.321545 3.316858 4.204318 16 H 2.882145 4.415786 4.071208 2.680324 3.740723 11 12 13 14 15 11 H 0.000000 12 C 2.090729 0.000000 13 C 2.744983 1.508024 0.000000 14 H 3.040762 1.076352 2.205170 0.000000 15 H 3.695092 2.140506 1.084871 2.428224 0.000000 16 H 2.531353 2.141794 1.084047 3.046977 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630107 3.0973809 2.1291732 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 224.8761703382 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724375. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.686853190 A.U. after 11 cycles NFock= 11 Conv=0.54D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402484 -0.000917321 0.001039661 2 1 -0.000055134 -0.000059225 0.000269123 3 1 -0.000149894 -0.000216177 0.000036068 4 6 0.001207944 0.000289307 0.000274329 5 6 0.004591180 0.000622534 -0.000019679 6 1 -0.000006466 0.000124340 0.000012883 7 1 0.000500559 0.000200230 -0.000027888 8 1 0.000508628 -0.000043698 0.000004691 9 6 -0.004591174 0.000622540 0.000019681 10 1 -0.000500558 0.000200232 0.000027888 11 1 -0.000508626 -0.000043697 -0.000004691 12 6 -0.001207949 0.000289313 -0.000274333 13 6 0.000402482 -0.000917318 -0.001039659 14 1 0.000006464 0.000124341 -0.000012884 15 1 0.000055134 -0.000059224 -0.000269123 16 1 0.000149893 -0.000216176 -0.000036068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591180 RMS 0.001038559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010815327 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91251 # 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 0.737420 1.177091 0.258549 2 1 0 1.215801 2.100010 -0.052138 3 1 0 0.729576 1.156830 1.342419 4 6 0 1.495620 -0.008626 -0.283227 5 6 0 1.581180 -1.170973 0.328288 6 1 0 1.936496 0.117037 -1.257148 7 1 0 2.090126 -2.008074 -0.111255 8 1 0 1.139639 -1.335976 1.292419 9 6 0 -1.581182 -1.170970 -0.328288 10 1 0 -2.090129 -2.008071 0.111255 11 1 0 -1.139642 -1.335974 -1.292419 12 6 0 -1.495620 -0.008624 0.283227 13 6 0 -0.737418 1.177092 -0.258549 14 1 0 -1.936495 0.117040 1.257148 15 1 0 -1.215797 2.100012 0.052137 16 1 0 -0.729574 1.156831 -1.342420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752367 0.000000 4 C 1.508083 2.139637 2.141924 0.000000 5 C 2.496036 3.313239 2.678126 1.316176 0.000000 6 H 2.204276 2.429739 3.048865 1.076422 2.073361 7 H 3.480207 4.200511 3.739102 2.093037 1.073761 8 H 2.747029 3.690478 2.526804 2.090751 1.073188 9 C 3.351669 4.312619 3.680968 3.289344 3.229803 10 H 4.261687 5.275622 4.413966 4.124438 3.771783 11 H 3.499194 4.346538 4.080493 3.118482 3.171244 12 C 2.528437 3.451175 2.726109 3.044402 3.289344 13 C 1.562861 2.170126 2.171539 2.528437 3.351668 14 H 3.044787 3.947577 2.862930 3.764035 3.859507 15 H 2.170126 2.433833 2.517716 3.451175 4.312619 16 H 2.171539 2.517716 3.055729 2.726109 3.680967 6 7 8 9 10 6 H 0.000000 7 H 2.419250 0.000000 8 H 3.040809 1.823579 0.000000 9 C 3.859508 3.771783 3.171244 0.000000 10 H 4.754190 4.186172 3.504035 1.073761 0.000000 11 H 3.402222 3.504036 3.446231 1.073188 1.823579 12 C 3.764036 4.124437 3.118480 1.316176 2.093037 13 C 3.044787 4.261687 3.499193 2.496036 3.480207 14 H 4.617548 4.754189 3.402220 2.073361 2.419250 15 H 3.947578 5.275622 4.346538 3.313239 4.200511 16 H 2.862931 4.413966 4.080492 2.678126 3.739102 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747029 1.508083 0.000000 14 H 3.040809 1.076422 2.204276 0.000000 15 H 3.690478 2.139637 1.084967 2.429739 0.000000 16 H 2.526803 2.141924 1.084088 3.048865 1.752367 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): 4.7886651 3.0425255 2.1094922 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 224.4712688602 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724315. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.687548420 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361710 -0.000820629 0.000948882 2 1 -0.000054396 -0.000063064 0.000245703 3 1 -0.000134519 -0.000195307 0.000021084 4 6 0.001011457 0.000225514 0.000265763 5 6 0.003982191 0.000599820 -0.000031658 6 1 -0.000023987 0.000101514 0.000015783 7 1 0.000423971 0.000180436 -0.000030943 8 1 0.000458963 -0.000028292 -0.000001243 9 6 -0.003982185 0.000599826 0.000031660 10 1 -0.000423970 0.000180437 0.000030943 11 1 -0.000458962 -0.000028291 0.000001244 12 6 -0.001011461 0.000225519 -0.000265766 13 6 0.000361708 -0.000820627 -0.000948881 14 1 0.000023986 0.000101515 -0.000015784 15 1 0.000054396 -0.000063064 -0.000245703 16 1 0.000134518 -0.000195307 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982191 RMS 0.000904333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012976482 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22684 # 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 0.734808 1.171319 0.264825 2 1 0 1.213330 2.098330 -0.033523 3 1 0 0.718446 1.141164 1.348405 4 6 0 1.502099 -0.006280 -0.281864 5 6 0 1.607963 -1.167490 0.328512 6 1 0 1.935002 0.125738 -1.258595 7 1 0 2.125611 -1.997113 -0.114948 8 1 0 1.175057 -1.338976 1.295595 9 6 0 -1.607965 -1.167487 -0.328512 10 1 0 -2.125614 -1.997109 0.114949 11 1 0 -1.175060 -1.338974 -1.295595 12 6 0 -1.502099 -0.006277 0.281864 13 6 0 -0.734806 1.171320 -0.264825 14 1 0 -1.935001 0.125741 1.258596 15 1 0 -1.213326 2.098332 0.033523 16 1 0 -0.718444 1.141165 -1.348405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138795 2.142082 0.000000 5 C 2.497295 3.309439 2.676062 1.316121 0.000000 6 H 2.203296 2.431611 3.050828 1.076493 2.073235 7 H 3.481023 4.196611 3.737686 2.092855 1.073727 8 H 2.749161 3.685525 2.522376 2.090793 1.073343 9 C 3.363131 4.325770 3.681591 3.320102 3.282358 10 H 4.271231 5.286134 4.411219 4.157062 3.830597 11 H 3.519102 4.371761 4.089889 3.157675 3.226817 12 C 2.527998 3.449985 2.717527 3.056632 3.320102 13 C 1.562144 2.169811 2.171489 2.527998 3.363130 14 H 3.034582 3.933531 2.842522 3.768833 3.884596 15 H 2.169811 2.427582 2.525239 3.449985 4.325770 16 H 2.171489 2.525239 3.055723 2.717527 3.681591 6 7 8 9 10 6 H 0.000000 7 H 2.418833 0.000000 8 H 3.040854 1.823822 0.000000 9 C 3.884598 3.830597 3.226817 0.000000 10 H 4.783482 4.257436 3.566721 1.073727 0.000000 11 H 3.437911 3.566721 3.498188 1.073343 1.823823 12 C 3.768833 4.157062 3.157674 1.316121 2.092855 13 C 3.034583 4.271230 3.519101 2.497295 3.481023 14 H 4.616619 4.783481 3.437910 2.073235 2.418833 15 H 3.933531 5.286134 4.371761 3.309439 4.196610 16 H 2.842522 4.411219 4.089888 2.676061 3.737686 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749161 1.508092 0.000000 14 H 3.040854 1.076493 2.203296 0.000000 15 H 3.685525 2.138795 1.085056 2.431611 0.000000 16 H 2.522375 2.142082 1.084123 3.050828 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156607 2.9893791 2.0903680 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 224.0839657473 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 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=4724285. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.688153507 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316208 -0.000727218 0.000835982 2 1 -0.000053037 -0.000065203 0.000217237 3 1 -0.000116378 -0.000172242 0.000007253 4 6 0.000848088 0.000159215 0.000250378 5 6 0.003440592 0.000577207 -0.000025280 6 1 -0.000034650 0.000079358 0.000019229 7 1 0.000358467 0.000162504 -0.000028765 8 1 0.000410596 -0.000013627 -0.000006700 9 6 -0.003440587 0.000577212 0.000025281 10 1 -0.000358467 0.000162505 0.000028765 11 1 -0.000410594 -0.000013627 0.000006700 12 6 -0.000848092 0.000159219 -0.000250381 13 6 0.000316206 -0.000727216 -0.000835980 14 1 0.000034649 0.000079358 -0.000019229 15 1 0.000053037 -0.000065203 -0.000217236 16 1 0.000116377 -0.000172241 -0.000007253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440592 RMS 0.000783592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015485606 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54117 # 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 0.732189 1.165402 0.271069 2 1 0 1.210735 2.096368 -0.014967 3 1 0 0.707393 1.125352 1.354197 4 6 0 1.508337 -0.004077 -0.280459 5 6 0 1.634720 -1.163711 0.328886 6 1 0 1.932537 0.133830 -1.260267 7 1 0 2.160530 -1.985924 -0.118679 8 1 0 1.211287 -1.341255 1.299219 9 6 0 -1.634722 -1.163708 -0.328886 10 1 0 -2.160533 -1.985921 0.118680 11 1 0 -1.211290 -1.341254 -1.299219 12 6 0 -1.508337 -0.004075 0.280459 13 6 0 -0.732187 1.165403 -0.271069 14 1 0 -1.932536 0.133833 1.260267 15 1 0 -1.210732 2.096370 0.014967 16 1 0 -0.707391 1.125353 -1.354197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084152 1.752380 0.000000 4 C 1.508068 2.137972 2.142247 0.000000 5 C 2.498534 3.305467 2.674137 1.316064 0.000000 6 H 2.202263 2.433788 3.052787 1.076563 2.073093 7 H 3.481798 4.192610 3.736444 2.092665 1.073697 8 H 2.751356 3.680263 2.518151 2.090853 1.073482 9 C 3.374458 4.338579 3.682128 3.350509 3.334954 10 H 4.280409 5.296073 4.408120 4.188988 3.888980 11 H 3.539242 4.396902 4.099524 3.197230 3.283598 12 C 2.527394 3.448549 2.708870 3.068379 3.350508 13 C 1.561509 2.169616 2.171516 2.527394 3.374458 14 H 3.023807 3.918918 2.821552 3.772593 3.908504 15 H 2.169616 2.421652 2.532906 3.448549 4.338579 16 H 2.171516 2.532906 3.055652 2.708870 3.682127 6 7 8 9 10 6 H 0.000000 7 H 2.418380 0.000000 8 H 3.040895 1.824033 0.000000 9 C 3.908505 3.888980 3.283598 0.000000 10 H 4.811243 4.327578 3.630212 1.073697 0.000000 11 H 3.472900 3.630212 3.552570 1.073482 1.824033 12 C 3.772594 4.188988 3.197229 1.316064 2.092665 13 C 3.023807 4.280409 3.539241 2.498534 3.481798 14 H 4.614312 4.811242 3.472898 2.073093 2.418380 15 H 3.918918 5.296073 4.396902 3.305467 4.192609 16 H 2.821552 4.408120 4.099523 2.674137 3.736444 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 C 2.751356 1.508068 0.000000 14 H 3.040895 1.076563 2.202263 0.000000 15 H 3.680263 2.137972 1.085136 2.433788 0.000000 16 H 2.518151 2.142247 1.084152 3.052787 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8440955 2.9376100 2.0716581 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 223.7105332963 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724283. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.688676442 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266981 -0.000637695 0.000708743 2 1 -0.000050489 -0.000065086 0.000185311 3 1 -0.000096614 -0.000147915 -0.000004106 4 6 0.000711877 0.000091744 0.000229220 5 6 0.002956131 0.000554893 -0.000005238 6 1 -0.000040168 0.000057941 0.000022402 7 1 0.000301935 0.000145754 -0.000023013 8 1 0.000363888 0.000000358 -0.000011110 9 6 -0.002956127 0.000554897 0.000005239 10 1 -0.000301934 0.000145755 0.000023012 11 1 -0.000363887 0.000000359 0.000011110 12 6 -0.000711880 0.000091747 -0.000229222 13 6 0.000266979 -0.000637693 -0.000708742 14 1 0.000040167 0.000057942 -0.000022402 15 1 0.000050489 -0.000065086 -0.000185310 16 1 0.000096613 -0.000147915 0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956131 RMS 0.000674472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018281611 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85550 # 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 0.729634 1.159363 0.277083 2 1 0 1.208020 2.094089 0.003012 3 1 0 0.696760 1.109677 1.359619 4 6 0 1.514374 -0.002105 -0.279070 5 6 0 1.661530 -1.159589 0.329573 6 1 0 1.929228 0.141061 -1.262194 7 1 0 2.195061 -1.974526 -0.122077 8 1 0 1.248317 -1.342585 1.303431 9 6 0 -1.661532 -1.159587 -0.329573 10 1 0 -2.195065 -1.974523 0.122077 11 1 0 -1.248320 -1.342583 -1.303431 12 6 0 -1.514374 -0.002103 0.279070 13 6 0 -0.729632 1.159364 -0.277084 14 1 0 -1.929227 0.141064 1.262194 15 1 0 -1.208017 2.094091 -0.003012 16 1 0 -0.696758 1.109678 -1.359619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137161 2.142395 0.000000 5 C 2.499745 3.301324 2.672330 1.316005 0.000000 6 H 2.201213 2.436227 3.054685 1.076630 2.072939 7 H 3.482538 4.188500 3.735323 2.092469 1.073669 8 H 2.753574 3.674704 2.514152 2.090929 1.073608 9 C 3.385740 4.351017 3.682997 3.380636 3.387804 10 H 4.289421 5.305541 4.405275 4.220342 3.947214 11 H 3.559504 4.421665 4.109593 3.237078 3.341769 12 C 2.526773 3.446979 2.700510 3.079746 3.380635 13 C 1.560948 2.169484 2.171603 2.526773 3.385740 14 H 3.012792 3.904122 2.800626 3.775498 3.931287 15 H 2.169484 2.416045 2.540474 3.446979 4.351017 16 H 2.171603 2.540474 3.055511 2.700510 3.682997 6 7 8 9 10 6 H 0.000000 7 H 2.417901 0.000000 8 H 3.040934 1.824211 0.000000 9 C 3.931288 3.947214 3.341768 0.000000 10 H 4.837529 4.396910 3.694837 1.073669 0.000000 11 H 3.507095 3.694838 3.609561 1.073608 1.824211 12 C 3.775498 4.220342 3.237078 1.316005 2.092469 13 C 3.012793 4.289420 3.559503 2.499745 3.482538 14 H 4.610880 4.837529 3.507093 2.072939 2.417901 15 H 3.904122 5.305541 4.421664 3.301323 4.188500 16 H 2.800627 4.405274 4.109592 2.672330 3.735323 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753574 1.508023 0.000000 14 H 3.040934 1.076630 2.201213 0.000000 15 H 3.674703 2.137161 1.085211 2.436228 0.000000 16 H 2.514152 2.142395 1.084174 3.054685 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): 4.8740700 2.8869143 2.0532316 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 223.3473314309 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724199. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.689124369 A.U. after 11 cycles NFock= 11 Conv=0.59D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216117 -0.000552403 0.000575789 2 1 -0.000046379 -0.000062432 0.000151796 3 1 -0.000076526 -0.000123344 -0.000012085 4 6 0.000595780 0.000024170 0.000203858 5 6 0.002520609 0.000533369 0.000023748 6 1 -0.000042520 0.000037275 0.000024941 7 1 0.000252700 0.000129587 -0.000015354 8 1 0.000319544 0.000013773 -0.000014377 9 6 -0.002520606 0.000533373 -0.000023748 10 1 -0.000252700 0.000129587 0.000015353 11 1 -0.000319543 0.000013773 0.000014377 12 6 -0.000595782 0.000024174 -0.000203860 13 6 0.000216115 -0.000552402 -0.000575788 14 1 0.000042519 0.000037276 -0.000024941 15 1 0.000046379 -0.000062432 -0.000151796 16 1 0.000076525 -0.000123344 0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520609 RMS 0.000575779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021383223 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16982 # 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 0.727220 1.153236 0.282671 2 1 0 1.205223 2.091471 0.019875 3 1 0 0.686901 1.094440 1.364516 4 6 0 1.520214 -0.000470 -0.277769 5 6 0 1.688459 -1.155069 0.330763 6 1 0 1.925067 0.147102 -1.264476 7 1 0 2.229303 -1.962965 -0.124757 8 1 0 1.286215 -1.342666 1.308457 9 6 0 -1.688461 -1.155067 -0.330763 10 1 0 -2.229307 -1.962962 0.124757 11 1 0 -1.286218 -1.342664 -1.308457 12 6 0 -1.520214 -0.000467 0.277769 13 6 0 -0.727219 1.153237 -0.282671 14 1 0 -1.925066 0.147104 1.264476 15 1 0 -1.205220 2.091473 -0.019875 16 1 0 -0.686899 1.094441 -1.364517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084192 1.752367 0.000000 4 C 1.507968 2.136358 2.142508 0.000000 5 C 2.500913 3.296997 2.670591 1.315948 0.000000 6 H 2.200183 2.438915 3.056486 1.076696 2.072781 7 H 3.483240 4.184269 3.734256 2.092274 1.073642 8 H 2.755764 3.668828 2.510340 2.091018 1.073721 9 C 3.397069 4.363068 3.684643 3.410498 3.441105 10 H 4.298450 5.314642 4.403291 4.251153 4.005498 11 H 3.579824 4.445788 4.120371 3.277173 3.401608 12 C 2.526265 3.445392 2.692805 3.090764 3.410498 13 C 1.560450 2.169366 2.171732 2.526265 3.397069 14 H 3.001810 3.889512 2.780256 3.777599 3.952852 15 H 2.169366 2.410771 2.547692 3.445392 4.363068 16 H 2.171732 2.547692 3.055314 2.692805 3.684643 6 7 8 9 10 6 H 0.000000 7 H 2.417416 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.952853 4.005498 3.401607 0.000000 10 H 4.862217 4.465586 3.760957 1.073642 0.000000 11 H 3.540295 3.760958 3.669556 1.073721 1.824360 12 C 3.777599 4.251153 3.277172 1.315948 2.092274 13 C 3.001811 4.298450 3.579823 2.500913 3.483240 14 H 4.606422 4.862216 3.540293 2.072781 2.417416 15 H 3.889512 5.314642 4.445787 3.296997 4.184269 16 H 2.780256 4.403291 4.120371 2.670591 3.734256 11 12 13 14 15 11 H 0.000000 12 C 2.091018 0.000000 13 C 2.755764 1.507968 0.000000 14 H 3.040973 1.076696 2.200183 0.000000 15 H 3.668828 2.136358 1.085280 2.438915 0.000000 16 H 2.510340 2.142508 1.084192 3.056486 1.752367 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): 4.9056569 2.8370770 2.0350006 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 222.9915260992 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.689504134 A.U. after 11 cycles NFock= 11 Conv=0.63D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166288 -0.000471621 0.000445471 2 1 -0.000040594 -0.000057242 0.000118579 3 1 -0.000057385 -0.000099486 -0.000016269 4 6 0.000493479 -0.000042823 0.000176378 5 6 0.002128145 0.000513549 0.000057037 6 1 -0.000043614 0.000017287 0.000027152 7 1 0.000209611 0.000113532 -0.000007325 8 1 0.000278482 0.000026801 -0.000017079 9 6 -0.002128142 0.000513551 -0.000057037 10 1 -0.000209611 0.000113532 0.000007325 11 1 -0.000278481 0.000026801 0.000017079 12 6 -0.000493481 -0.000042820 -0.000176379 13 6 0.000166286 -0.000471620 -0.000445471 14 1 0.000043613 0.000017288 -0.000027151 15 1 0.000040594 -0.000057242 -0.000118579 16 1 0.000057385 -0.000099486 0.000016269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128145 RMS 0.000486989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 35 Maximum DWI gradient std dev = 0.024988991 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48412 # 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 0.725031 1.147073 0.287636 2 1 0 1.202425 2.088499 0.035069 3 1 0 0.678171 1.079975 1.368749 4 6 0 1.525792 0.000698 -0.276638 5 6 0 1.715539 -1.150088 0.332675 6 1 0 1.919860 0.151521 -1.267282 7 1 0 2.263237 -1.951328 -0.126335 8 1 0 1.325126 -1.341115 1.314607 9 6 0 -1.715541 -1.150086 -0.332675 10 1 0 -2.263241 -1.951325 0.126335 11 1 0 -1.325129 -1.341113 -1.314607 12 6 0 -1.525792 0.000701 0.276638 13 6 0 -0.725029 1.147074 -0.287636 14 1 0 -1.919859 0.151524 1.267282 15 1 0 -1.202422 2.088501 -0.035069 16 1 0 -0.678169 1.079976 -1.368750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135566 2.142569 0.000000 5 C 2.502016 3.292462 2.668851 1.315894 0.000000 6 H 2.199207 2.441867 3.058183 1.076760 2.072630 7 H 3.483897 4.179902 3.733164 2.092086 1.073615 8 H 2.757872 3.662584 2.506623 2.091122 1.073826 9 C 3.408535 4.374722 3.687529 3.440013 3.494997 10 H 4.307650 5.323471 4.402757 4.281303 4.063895 11 H 3.600194 4.469048 4.132224 3.317467 3.463479 12 C 2.525964 3.443897 2.686074 3.101336 3.440013 13 C 1.560003 2.169216 2.171885 2.525964 3.408535 14 H 2.991031 3.875421 2.760811 3.778750 3.972884 15 H 2.169216 2.405870 2.554302 3.443897 4.374722 16 H 2.171885 2.554302 3.055087 2.686074 3.687529 6 7 8 9 10 6 H 0.000000 7 H 2.416949 0.000000 8 H 3.041022 1.824479 0.000000 9 C 3.972885 4.063895 3.463479 0.000000 10 H 4.884922 4.533525 3.828932 1.073615 0.000000 11 H 3.572135 3.828933 3.733177 1.073826 1.824479 12 C 3.778751 4.281302 3.317466 1.315894 2.092086 13 C 2.991031 4.307650 3.600194 2.502016 3.483897 14 H 4.600811 4.884921 3.572134 2.072630 2.416949 15 H 3.875421 5.323471 4.469048 3.292462 4.179902 16 H 2.760811 4.402757 4.132223 2.668851 3.733164 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 C 2.757872 1.507912 0.000000 14 H 3.041022 1.076760 2.199207 0.000000 15 H 3.662584 2.135566 1.085348 2.441867 0.000000 16 H 2.506623 2.142569 1.084207 3.058183 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388636 2.7880262 2.0169464 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 222.6417289577 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724113. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.689822704 A.U. after 11 cycles NFock= 11 Conv=0.56D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120187 -0.000395758 0.000324820 2 1 -0.000033298 -0.000049760 0.000087302 3 1 -0.000040251 -0.000077136 -0.000016754 4 6 0.000400937 -0.000108990 0.000149204 5 6 0.001775176 0.000496817 0.000090281 6 1 -0.000044990 -0.000002195 0.000030184 7 1 0.000172066 0.000097277 -0.000000186 8 1 0.000241697 0.000039740 -0.000020645 9 6 -0.001775173 0.000496819 -0.000090281 10 1 -0.000172066 0.000097278 0.000000186 11 1 -0.000241696 0.000039741 0.000020644 12 6 -0.000400939 -0.000108987 -0.000149204 13 6 0.000120186 -0.000395757 -0.000324819 14 1 0.000044989 -0.000002195 -0.000030184 15 1 0.000033298 -0.000049760 -0.000087302 16 1 0.000040251 -0.000077136 0.000016754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775176 RMS 0.000408206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029693635 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79838 # 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 0.723149 1.140954 0.291782 2 1 0 1.199754 2.085174 0.048010 3 1 0 0.670926 1.066667 1.372195 4 6 0 1.530963 0.001236 -0.275769 5 6 0 1.742746 -1.144579 0.335545 6 1 0 1.913207 0.153772 -1.270843 7 1 0 2.296693 -1.939757 -0.126431 8 1 0 1.365257 -1.337458 1.322267 9 6 0 -1.742748 -1.144576 -0.335545 10 1 0 -2.296696 -1.939754 0.126432 11 1 0 -1.365259 -1.337456 -1.322267 12 6 0 -1.530963 0.001239 0.275770 13 6 0 -0.723148 1.140955 -0.291782 14 1 0 -1.913207 0.153775 1.270844 15 1 0 -1.199750 2.085176 -0.048010 16 1 0 -0.670924 1.066668 -1.372195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752279 0.000000 4 C 1.507858 2.134790 2.142567 0.000000 5 C 2.503029 3.287677 2.667030 1.315846 0.000000 6 H 2.198309 2.445138 3.059786 1.076824 2.072500 7 H 3.484498 4.175378 3.731968 2.091913 1.073587 8 H 2.759842 3.655890 2.502879 2.091239 1.073928 9 C 3.420211 4.385968 3.692126 3.468955 3.549512 10 H 4.317125 5.332106 4.404233 4.310474 4.122272 11 H 3.620652 4.491252 4.145598 3.357880 3.527781 12 C 2.525912 3.442597 2.680597 3.111204 3.468954 13 C 1.559590 2.168999 2.172045 2.525912 3.420210 14 H 2.980513 3.862143 2.742514 3.778569 3.990802 15 H 2.168999 2.401425 2.560033 3.442597 4.385968 16 H 2.172045 2.560033 3.054870 2.680597 3.692126 6 7 8 9 10 6 H 0.000000 7 H 2.416528 0.000000 8 H 3.041092 1.824573 0.000000 9 C 3.990802 4.122272 3.527781 0.000000 10 H 4.904948 4.600344 3.899062 1.073587 0.000000 11 H 3.602048 3.899062 3.801221 1.073928 1.824573 12 C 3.778570 4.310474 3.357879 1.315846 2.091913 13 C 2.980513 4.317125 3.620652 2.503029 3.484498 14 H 4.593650 4.904948 3.602047 2.072500 2.416528 15 H 3.862143 5.332106 4.491252 3.287677 4.175377 16 H 2.742514 4.404233 4.145597 2.667030 3.731968 11 12 13 14 15 11 H 0.000000 12 C 2.091239 0.000000 13 C 2.759842 1.507858 0.000000 14 H 3.041092 1.076824 2.198309 0.000000 15 H 3.655890 2.134790 1.085416 2.445138 0.000000 16 H 2.502879 2.142567 1.084222 3.059786 1.752279 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): 4.9735866 2.7398765 1.9991392 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 222.2984658988 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000034 0.000000 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724025. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690087450 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080035 -0.000325487 0.000218854 2 1 -0.000024947 -0.000040475 0.000059227 3 1 -0.000025832 -0.000056898 -0.000014143 4 6 0.000317300 -0.000174329 0.000124725 5 6 0.001460204 0.000484886 0.000119764 6 1 -0.000047675 -0.000021432 0.000036151 7 1 0.000139927 0.000080713 0.000005253 8 1 0.000210139 0.000053019 -0.000027474 9 6 -0.001460202 0.000484888 -0.000119764 10 1 -0.000139927 0.000080713 -0.000005253 11 1 -0.000210139 0.000053019 0.000027474 12 6 -0.000317302 -0.000174327 -0.000124725 13 6 0.000080034 -0.000325486 -0.000218854 14 1 0.000047675 -0.000021432 -0.000036151 15 1 0.000024947 -0.000040475 -0.000059226 16 1 0.000025832 -0.000056898 0.000014143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460204 RMS 0.000340115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036881501 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11259 # 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 0.721661 1.135000 0.294916 2 1 0 1.197380 2.081511 0.058085 3 1 0 0.665516 1.054968 1.374740 4 6 0 1.535500 0.000955 -0.275251 5 6 0 1.769964 -1.138483 0.339609 6 1 0 1.904548 0.153208 -1.275410 7 1 0 2.329327 -1.928457 -0.124697 8 1 0 1.406798 -1.331162 1.331842 9 6 0 -1.769966 -1.138481 -0.339609 10 1 0 -2.329330 -1.928453 0.124697 11 1 0 -1.406800 -1.331160 -1.331842 12 6 0 -1.535500 0.000957 0.275251 13 6 0 -0.721659 1.135001 -0.294916 14 1 0 -1.904548 0.153211 1.275410 15 1 0 -1.197377 2.081513 -0.058086 16 1 0 -0.665515 1.054969 -1.374740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752213 0.000000 4 C 1.507806 2.134046 2.142495 0.000000 5 C 2.503929 3.282602 2.665057 1.315806 0.000000 6 H 2.197512 2.448806 3.061318 1.076892 2.072406 7 H 3.485029 4.170679 3.730604 2.091760 1.073557 8 H 2.761626 3.648651 2.498991 2.091375 1.074031 9 C 3.432133 4.396777 3.698889 3.496935 3.604503 10 H 4.326923 5.340593 4.408232 4.338143 4.180245 11 H 3.641240 4.512203 4.160972 3.398241 3.594816 12 C 2.526106 3.441583 2.676619 3.119950 3.496935 13 C 1.559191 2.168687 2.172191 2.526106 3.432133 14 H 2.970227 3.849958 2.725484 3.776461 4.005775 15 H 2.168687 2.397573 2.564596 3.441583 4.396777 16 H 2.172191 2.564596 3.054715 2.676619 3.698889 6 7 8 9 10 6 H 0.000000 7 H 2.416176 0.000000 8 H 3.041196 1.824645 0.000000 9 C 4.005775 4.180245 3.594816 0.000000 10 H 4.921315 4.665327 3.971474 1.073557 0.000000 11 H 3.629264 3.971474 3.874474 1.074031 1.824645 12 C 3.776461 4.338142 3.398241 1.315806 2.091760 13 C 2.970227 4.326923 3.641240 2.503929 3.485029 14 H 4.584309 4.921314 3.629264 2.072406 2.416176 15 H 3.849958 5.340593 4.512203 3.282602 4.170679 16 H 2.725484 4.408232 4.160972 2.665057 3.730604 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 C 2.761626 1.507806 0.000000 14 H 3.041196 1.076892 2.197512 0.000000 15 H 3.648650 2.134046 1.085487 2.448806 0.000000 16 H 2.498991 2.142495 1.084241 3.061318 1.752213 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): 5.0095645 2.6929574 1.9817465 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 221.9643892913 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690306270 A.U. after 11 cycles NFock= 11 Conv=0.35D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047242 -0.000261715 0.000130471 2 1 -0.000016332 -0.000030246 0.000035237 3 1 -0.000014407 -0.000039238 -0.000009634 4 6 0.000244671 -0.000238491 0.000104779 5 6 0.001183349 0.000479213 0.000142818 6 1 -0.000052221 -0.000040648 0.000048038 7 1 0.000113257 0.000064034 0.000008810 8 1 0.000184631 0.000067090 -0.000040799 9 6 -0.001183348 0.000479214 -0.000142818 10 1 -0.000113257 0.000064034 -0.000008810 11 1 -0.000184630 0.000067090 0.000040799 12 6 -0.000244672 -0.000238489 -0.000104780 13 6 0.000047241 -0.000261714 -0.000130471 14 1 0.000052221 -0.000040648 -0.000048037 15 1 0.000016331 -0.000030246 -0.000035237 16 1 0.000014407 -0.000039238 0.000009634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183349 RMS 0.000283875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049196721 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42672 # 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 0.720641 1.129360 0.296864 2 1 0 1.195495 2.077551 0.064707 3 1 0 0.662251 1.045372 1.376295 4 6 0 1.539130 -0.000336 -0.275148 5 6 0 1.796958 -1.131772 0.345046 6 1 0 1.893294 0.149171 -1.281166 7 1 0 2.360636 -1.917686 -0.120861 8 1 0 1.449803 -1.321722 1.343633 9 6 0 -1.796960 -1.131770 -0.345046 10 1 0 -2.360639 -1.917682 0.120861 11 1 0 -1.449805 -1.321720 -1.343633 12 6 0 -1.539130 -0.000333 0.275148 13 6 0 -0.720639 1.129361 -0.296864 14 1 0 -1.893294 0.149174 1.281166 15 1 0 -1.195492 2.077553 -0.064707 16 1 0 -0.662249 1.045373 -1.376295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133354 2.142355 0.000000 5 C 2.504695 3.277210 2.662892 1.315775 0.000000 6 H 2.196831 2.452947 3.062800 1.076966 2.072356 7 H 3.485479 4.165802 3.729034 2.091628 1.073527 8 H 2.763187 3.640794 2.494882 2.091529 1.074139 9 C 3.444281 4.407088 3.708190 3.523425 3.659573 10 H 4.337019 5.348938 4.415163 4.363627 4.237160 11 H 3.661947 4.531675 4.178745 3.438233 3.664586 12 C 2.526508 3.440939 2.674341 3.127061 3.523425 13 C 1.558783 2.168265 2.172303 2.526508 3.444281 14 H 2.960114 3.839144 2.709802 3.771737 4.016853 15 H 2.168265 2.394487 2.567702 3.440939 4.407088 16 H 2.172303 2.567702 3.054677 2.674341 3.708190 6 7 8 9 10 6 H 0.000000 7 H 2.415909 0.000000 8 H 3.041345 1.824701 0.000000 9 C 4.016853 4.237160 3.664585 0.000000 10 H 4.932901 4.727459 4.045962 1.073527 0.000000 11 H 3.652908 4.045962 3.953369 1.074139 1.824701 12 C 3.771737 4.363627 3.438233 1.315775 2.091628 13 C 2.960114 4.337018 3.661947 2.504695 3.485479 14 H 4.572067 4.932900 3.652907 2.072356 2.415909 15 H 3.839145 5.348938 4.531675 3.277210 4.165802 16 H 2.709803 4.415163 4.178745 2.662892 3.729034 11 12 13 14 15 11 H 0.000000 12 C 2.091529 0.000000 13 C 2.763187 1.507758 0.000000 14 H 3.041345 1.076966 2.196831 0.000000 15 H 3.640794 2.133354 1.085565 2.452947 0.000000 16 H 2.494882 2.142355 1.084267 3.062800 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463547 2.6478035 1.9650183 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 221.6440633886 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723885. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690487501 A.U. after 11 cycles NFock= 11 Conv=0.45D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022234 -0.000205334 0.000060801 2 1 -0.000008625 -0.000020531 0.000015964 3 1 -0.000005808 -0.000024538 -0.000005152 4 6 0.000186523 -0.000299734 0.000090147 5 6 0.000945734 0.000479857 0.000158226 6 1 -0.000058762 -0.000059725 0.000068924 7 1 0.000091892 0.000047921 0.000011038 8 1 0.000165659 0.000082081 -0.000063802 9 6 -0.000945732 0.000479857 -0.000158226 10 1 -0.000091892 0.000047922 -0.000011038 11 1 -0.000165658 0.000082081 0.000063802 12 6 -0.000186524 -0.000299732 -0.000090147 13 6 0.000022233 -0.000205333 -0.000060801 14 1 0.000058762 -0.000059725 -0.000068923 15 1 0.000008624 -0.000020530 -0.000015964 16 1 0.000005808 -0.000024538 0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945734 RMS 0.000240755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070405463 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74076 # 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 0.720135 1.124190 0.297522 2 1 0 1.194263 2.073356 0.067462 3 1 0 0.661309 1.038299 1.376817 4 6 0 1.541613 -0.002773 -0.275477 5 6 0 1.823396 -1.124470 0.351900 6 1 0 1.879041 0.141185 -1.288122 7 1 0 2.390064 -1.907707 -0.114818 8 1 0 1.494074 -1.308820 1.357676 9 6 0 -1.823398 -1.124467 -0.351900 10 1 0 -2.390067 -1.907703 0.114818 11 1 0 -1.494076 -1.308818 -1.357676 12 6 0 -1.541613 -0.002771 0.275477 13 6 0 -0.720133 1.124191 -0.297522 14 1 0 -1.879041 0.141187 1.288122 15 1 0 -1.194260 2.073358 -0.067462 16 1 0 -0.661307 1.038300 -1.376817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085652 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132738 2.142158 0.000000 5 C 2.505317 3.271514 2.660539 1.315753 0.000000 6 H 2.196276 2.457604 3.064243 1.077048 2.072354 7 H 3.485841 4.160773 3.727267 2.091519 1.073499 8 H 2.764497 3.632307 2.490549 2.091699 1.074254 9 C 3.456554 4.416810 3.720187 3.547864 3.714087 10 H 4.347311 5.357098 4.425209 4.386251 4.292195 11 H 3.682653 4.549427 4.199058 3.477400 3.736610 12 C 2.527060 3.440726 2.673881 3.132066 3.547863 13 C 1.558348 2.167727 2.172365 2.527060 3.456554 14 H 2.950135 3.829946 2.695562 3.763834 4.023237 15 H 2.167727 2.392331 2.569129 3.440726 4.416810 16 H 2.172365 2.569129 3.054801 2.673881 3.720187 6 7 8 9 10 6 H 0.000000 7 H 2.415729 0.000000 8 H 3.041539 1.824747 0.000000 9 C 4.023238 4.292195 3.736610 0.000000 10 H 4.938772 4.785644 4.121882 1.073499 0.000000 11 H 3.672229 4.121882 4.037595 1.074254 1.824747 12 C 3.763834 4.386251 3.477400 1.315753 2.091519 13 C 2.950136 4.347311 3.682653 2.505317 3.485841 14 H 4.556338 4.938772 3.672228 2.072354 2.415729 15 H 3.829946 5.357098 4.549426 3.271514 4.160773 16 H 2.695562 4.425209 4.199058 2.660539 3.727267 11 12 13 14 15 11 H 0.000000 12 C 2.091699 0.000000 13 C 2.764497 1.507713 0.000000 14 H 3.041539 1.077048 2.196276 0.000000 15 H 3.632307 2.132738 1.085652 2.457604 0.000000 16 H 2.490549 2.142158 1.084304 3.064243 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833997 2.6050491 1.9492317 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 221.3429775562 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: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723775. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690639493 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004408 -0.000156919 0.000009541 2 1 -0.000003202 -0.000013306 0.000001800 3 1 0.000000504 -0.000013068 -0.000003078 4 6 0.000145176 -0.000354159 0.000080373 5 6 0.000748573 0.000484364 0.000166334 6 1 -0.000066827 -0.000077758 0.000100041 7 1 0.000075112 0.000033604 0.000013058 8 1 0.000152886 0.000097240 -0.000097552 9 6 -0.000748572 0.000484364 -0.000166334 10 1 -0.000075112 0.000033604 -0.000013058 11 1 -0.000152886 0.000097240 0.000097551 12 6 -0.000145177 -0.000354157 -0.000080373 13 6 0.000004408 -0.000156918 -0.000009541 14 1 0.000066827 -0.000077758 -0.000100040 15 1 0.000003202 -0.000013306 -0.000001800 16 1 -0.000000504 -0.000013068 0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748573 RMS 0.000211198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103308728 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05476 # 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 0.720133 1.119595 0.296910 2 1 0 1.193757 2.068995 0.066312 3 1 0 0.662638 1.033932 1.376345 4 6 0 1.542834 -0.006382 -0.276176 5 6 0 1.848949 -1.116653 0.360028 6 1 0 1.861756 0.129164 -1.296042 7 1 0 2.417201 -1.898695 -0.106711 8 1 0 1.539178 -1.292478 1.373637 9 6 0 -1.848951 -1.116650 -0.360028 10 1 0 -2.417204 -1.898691 0.106711 11 1 0 -1.539180 -1.292476 -1.373637 12 6 0 -1.542834 -0.006380 0.276176 13 6 0 -0.720131 1.119596 -0.296910 14 1 0 -1.861755 0.129167 1.296042 15 1 0 -1.193754 2.068997 -0.066312 16 1 0 -0.662636 1.033932 -1.376345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752037 0.000000 4 C 1.507676 2.132216 2.141920 0.000000 5 C 2.505796 3.265563 2.658053 1.315737 0.000000 6 H 2.195849 2.462758 3.065639 1.077131 2.072388 7 H 3.486118 4.155637 3.725352 2.091431 1.073474 8 H 2.765551 3.623247 2.486064 2.091874 1.074372 9 C 3.468797 4.425853 3.734711 3.569864 3.767352 10 H 4.357649 5.364999 4.438206 4.405603 4.344630 11 H 3.703148 4.565292 4.221679 3.515290 3.809977 12 C 2.527700 3.440952 2.675205 3.134714 3.569864 13 C 1.557878 2.167086 2.172366 2.527700 3.468796 14 H 2.940299 3.822477 2.682836 3.752528 4.024613 15 H 2.167086 2.391192 2.568815 3.440952 4.425853 16 H 2.172366 2.568815 3.055103 2.675205 3.734711 6 7 8 9 10 6 H 0.000000 7 H 2.415624 0.000000 8 H 3.041761 1.824789 0.000000 9 C 4.024614 4.344630 3.809977 0.000000 10 H 4.938563 4.839114 4.198279 1.073474 0.000000 11 H 3.686929 4.198280 4.125990 1.074372 1.824789 12 C 3.752528 4.405602 3.515290 1.315737 2.091431 13 C 2.940299 4.357649 3.703148 2.505796 3.486118 14 H 4.536897 4.938563 3.686928 2.072388 2.415624 15 H 3.822477 5.364999 4.565292 3.265563 4.155637 16 H 2.682836 4.438206 4.221679 2.658053 3.725352 11 12 13 14 15 11 H 0.000000 12 C 2.091874 0.000000 13 C 2.765551 1.507676 0.000000 14 H 3.041761 1.077131 2.195849 0.000000 15 H 3.623247 2.132216 1.085752 2.462758 0.000000 16 H 2.486064 2.141920 1.084354 3.065639 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202278 2.5651978 1.9345869 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 221.0656593415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723745. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690769861 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007641 -0.000116722 -0.000025045 2 1 -0.000000961 -0.000010150 -0.000007330 3 1 0.000005192 -0.000004840 -0.000005044 4 6 0.000119799 -0.000396791 0.000074287 5 6 0.000591724 0.000488358 0.000168487 6 1 -0.000075058 -0.000093034 0.000138697 7 1 0.000061798 0.000022415 0.000015867 8 1 0.000144694 0.000110763 -0.000138931 9 6 -0.000591723 0.000488358 -0.000168488 10 1 -0.000061798 0.000022415 -0.000015867 11 1 -0.000144694 0.000110763 0.000138930 12 6 -0.000119799 -0.000396790 -0.000074287 13 6 -0.000007642 -0.000116721 0.000025046 14 1 0.000075058 -0.000093033 -0.000138697 15 1 0.000000961 -0.000010150 0.000007331 16 1 -0.000005192 -0.000004840 0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591724 RMS 0.000193593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146423016 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36879 # 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 0.720565 1.115583 0.295194 2 1 0 1.193932 2.064521 0.061666 3 1 0 0.665931 1.032110 1.375009 4 6 0 1.542848 -0.011057 -0.277112 5 6 0 1.873434 -1.108425 0.369125 6 1 0 1.841786 0.113463 -1.304492 7 1 0 2.441964 -1.890659 -0.096905 8 1 0 1.584628 -1.273062 1.390889 9 6 0 -1.873436 -1.108422 -0.369125 10 1 0 -2.441967 -1.890655 0.096905 11 1 0 -1.584630 -1.273060 -1.390888 12 6 0 -1.542848 -0.011055 0.277112 13 6 0 -0.720564 1.115585 -0.295194 14 1 0 -1.841786 0.113466 1.304492 15 1 0 -1.193928 2.064523 -0.061666 16 1 0 -0.665929 1.032111 -1.375009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131792 2.141655 0.000000 5 C 2.506149 3.259423 2.655514 1.315723 0.000000 6 H 2.195536 2.468346 3.066965 1.077209 2.072440 7 H 3.486323 4.150443 3.723359 2.091360 1.073453 8 H 2.766366 3.613716 2.481547 2.092040 1.074483 9 C 3.480857 4.434173 3.751302 3.589383 3.818907 10 H 4.367883 5.372562 4.453665 4.421711 4.394164 11 H 3.723227 4.579276 4.246060 3.551657 3.883679 12 C 2.528375 3.441569 2.678110 3.135073 3.589383 13 C 1.557373 2.166362 2.172306 2.528375 3.480856 14 H 2.930626 3.816650 2.671614 3.738011 4.021292 15 H 2.166362 2.391043 2.566903 3.441568 4.434173 16 H 2.172306 2.566903 3.055561 2.678110 3.751302 6 7 8 9 10 6 H 0.000000 7 H 2.415572 0.000000 8 H 3.041983 1.824824 0.000000 9 C 4.021292 4.394164 3.883679 0.000000 10 H 4.932641 4.887775 4.274258 1.073453 0.000000 11 H 3.697329 4.274258 4.216928 1.074483 1.824824 12 C 3.738011 4.421711 3.551657 1.315723 2.091360 13 C 2.930626 4.367883 3.723227 2.506149 3.486323 14 H 4.513924 4.932641 3.697329 2.072440 2.415572 15 H 3.816650 5.372562 4.579276 3.259423 4.150443 16 H 2.671614 4.453665 4.246060 2.655514 3.723359 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766366 1.507648 0.000000 14 H 3.041983 1.077209 2.195536 0.000000 15 H 3.613715 2.131792 1.085861 2.468346 0.000000 16 H 2.481547 2.141655 1.084414 3.066965 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566858 2.5283937 1.9211163 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 220.8138107283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723661. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690884746 A.U. after 11 cycles NFock= 11 Conv=0.80D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015514 -0.000084787 -0.000046075 2 1 -0.000001620 -0.000011037 -0.000012205 3 1 0.000008716 0.000000520 -0.000010656 4 6 0.000106746 -0.000424767 0.000070922 5 6 0.000472101 0.000488352 0.000166055 6 1 -0.000081574 -0.000103918 0.000178951 7 1 0.000051038 0.000014951 0.000019598 8 1 0.000138608 0.000120686 -0.000181551 9 6 -0.000472100 0.000488352 -0.000166055 10 1 -0.000051038 0.000014951 -0.000019598 11 1 -0.000138608 0.000120686 0.000181550 12 6 -0.000106747 -0.000424766 -0.000070922 13 6 -0.000015515 -0.000084787 0.000046075 14 1 0.000081573 -0.000103918 -0.000178950 15 1 0.000001620 -0.000011037 0.000012205 16 1 -0.000008716 0.000000520 0.000010656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488352 RMS 0.000184304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193606576 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68291 # 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 0.721326 1.112075 0.292621 2 1 0 1.194652 2.059951 0.054222 3 1 0 0.670735 1.032415 1.372987 4 6 0 1.541845 -0.016616 -0.278127 5 6 0 1.896873 -1.099873 0.378837 6 1 0 1.819693 0.094710 -1.312983 7 1 0 2.464607 -1.883456 -0.085857 8 1 0 1.630074 -1.251116 1.408725 9 6 0 -1.896875 -1.099870 -0.378837 10 1 0 -2.464610 -1.883452 0.085857 11 1 0 -1.630076 -1.251113 -1.408725 12 6 0 -1.541845 -0.016613 0.278127 13 6 0 -0.721325 1.112076 -0.292621 14 1 0 -1.819693 0.094713 1.312983 15 1 0 -1.194649 2.059953 -0.054222 16 1 0 -0.670733 1.032416 -1.372987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751988 0.000000 4 C 1.507629 2.131461 2.141372 0.000000 5 C 2.506403 3.253148 2.652998 1.315710 0.000000 6 H 2.195314 2.474287 3.068196 1.077274 2.072495 7 H 3.486471 4.145222 3.721358 2.091304 1.073436 8 H 2.766981 3.603808 2.477120 2.092186 1.074581 9 C 3.492640 4.441795 3.769369 3.606712 3.868668 10 H 4.377913 5.379742 4.470947 4.435002 4.440987 11 H 3.742771 4.591563 4.271551 3.586547 3.956971 12 C 2.529049 3.442480 2.682291 3.133458 3.606712 13 C 1.556840 2.165579 2.172194 2.529049 3.492640 14 H 2.921120 3.812207 2.661788 3.720747 4.014041 15 H 2.165579 2.391761 2.563672 3.442480 4.441795 16 H 2.172194 2.563672 3.056126 2.682291 3.769369 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042185 1.824849 0.000000 9 C 4.014041 4.440987 3.956971 0.000000 10 H 4.921903 4.932206 4.349283 1.073436 0.000000 11 H 3.704230 4.349283 4.308898 1.074581 1.824849 12 C 3.720747 4.435001 3.586547 1.315710 2.091304 13 C 2.921120 4.377913 3.742771 2.506403 3.486471 14 H 4.487853 4.921903 3.704230 2.072495 2.415552 15 H 3.812207 5.379742 4.591563 3.253148 4.145222 16 H 2.661788 4.470947 4.271551 2.652998 3.721358 11 12 13 14 15 11 H 0.000000 12 C 2.092186 0.000000 13 C 2.766981 1.507629 0.000000 14 H 3.042185 1.077274 2.195314 0.000000 15 H 3.603808 2.131461 1.085974 2.474287 0.000000 16 H 2.477120 2.141372 1.084479 3.068196 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930022 2.4943906 1.9086819 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 220.5859222945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723548. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.690988520 A.U. after 11 cycles NFock= 11 Conv=0.81D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020470 -0.000060727 -0.000057325 2 1 -0.000003957 -0.000014430 -0.000014081 3 1 0.000011256 0.000003671 -0.000017915 4 6 0.000101744 -0.000439266 0.000069857 5 6 0.000383401 0.000483808 0.000159976 6 1 -0.000084993 -0.000109889 0.000215257 7 1 0.000042405 0.000010726 0.000023597 8 1 0.000132494 0.000126107 -0.000219656 9 6 -0.000383400 0.000483808 -0.000159976 10 1 -0.000042405 0.000010726 -0.000023597 11 1 -0.000132494 0.000126107 0.000219655 12 6 -0.000101745 -0.000439265 -0.000069858 13 6 -0.000020470 -0.000060727 0.000057326 14 1 0.000084993 -0.000109889 -0.000215256 15 1 0.000003956 -0.000014430 0.000014081 16 1 -0.000011256 0.000003671 0.000017915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483808 RMS 0.000179459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238214275 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99711 # 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 0.722309 1.108944 0.289447 2 1 0 1.195761 2.055274 0.044725 3 1 0 0.676591 1.034342 1.370455 4 6 0 1.540060 -0.022864 -0.279074 5 6 0 1.919428 -1.091051 0.388851 6 1 0 1.796049 0.073567 -1.321089 7 1 0 2.485564 -1.876865 -0.073987 8 1 0 1.675351 -1.227173 1.426540 9 6 0 -1.919430 -1.091048 -0.388851 10 1 0 -2.485567 -1.876861 0.073987 11 1 0 -1.675353 -1.227171 -1.426540 12 6 0 -1.540060 -0.022862 0.279074 13 6 0 -0.722307 1.108945 -0.289447 14 1 0 -1.796048 0.073569 1.321089 15 1 0 -1.195758 2.055276 -0.044725 16 1 0 -0.676590 1.034343 -1.370455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141077 0.000000 5 C 2.506582 3.246765 2.650563 1.315700 0.000000 6 H 2.195165 2.480516 3.069314 1.077323 2.072547 7 H 3.486576 4.139977 3.719398 2.091258 1.073421 8 H 2.767439 3.593589 2.472877 2.092315 1.074664 9 C 3.504118 4.448792 3.788373 3.622311 3.916843 10 H 4.387702 5.386532 4.489452 4.446080 4.485602 11 H 3.761759 4.602431 4.297588 3.620209 4.029470 12 C 2.529704 3.443586 2.687440 3.130282 3.622311 13 C 1.556288 2.164762 2.172040 2.529704 3.504118 14 H 2.911771 3.808830 2.653199 3.701275 4.003771 15 H 2.164762 2.393191 2.559440 3.443586 4.448792 16 H 2.172040 2.559440 3.056745 2.687440 3.788373 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042361 1.824863 0.000000 9 C 4.003771 4.485602 4.029470 0.000000 10 H 4.907407 4.973333 4.423204 1.073421 0.000000 11 H 3.708594 4.423204 4.400828 1.074664 1.824863 12 C 3.701275 4.446080 3.620209 1.315700 2.091258 13 C 2.911771 4.387702 3.761759 2.506582 3.486576 14 H 4.459178 4.907407 3.708594 2.072547 2.415550 15 H 3.808830 5.386532 4.602431 3.246765 4.139977 16 H 2.653199 4.489452 4.297588 2.650563 3.719398 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 C 2.767439 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593589 2.131208 1.086088 2.480516 0.000000 16 H 2.472877 2.141077 1.084544 3.069314 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296503 2.4627196 1.8970543 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 220.3784734298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723542. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691083993 A.U. after 11 cycles NFock= 11 Conv=0.77D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023358 -0.000043457 -0.000062209 2 1 -0.000006729 -0.000018576 -0.000014162 3 1 0.000012896 0.000005309 -0.000024868 4 6 0.000101572 -0.000443994 0.000070869 5 6 0.000317659 0.000476201 0.000150921 6 1 -0.000084996 -0.000111557 0.000245052 7 1 0.000035676 0.000008700 0.000027132 8 1 0.000125264 0.000127374 -0.000250720 9 6 -0.000317658 0.000476201 -0.000150922 10 1 -0.000035676 0.000008700 -0.000027132 11 1 -0.000125264 0.000127374 0.000250720 12 6 -0.000101573 -0.000443993 -0.000070869 13 6 -0.000023358 -0.000043457 0.000062209 14 1 0.000084996 -0.000111557 -0.000245051 15 1 0.000006729 -0.000018576 0.000014162 16 1 -0.000012896 0.000005309 0.000024868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476201 RMS 0.000176447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.276911082 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31137 # 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 0.723426 1.106066 0.285881 2 1 0 1.197119 2.050470 0.033807 3 1 0 0.683123 1.037438 1.367563 4 6 0 1.537710 -0.029641 -0.279839 5 6 0 1.941307 -1.081985 0.398938 6 1 0 1.771327 0.050589 -1.328498 7 1 0 2.505288 -1.870667 -0.061614 8 1 0 1.720417 -1.201661 1.443894 9 6 0 -1.941309 -1.081982 -0.398938 10 1 0 -2.505291 -1.870663 0.061614 11 1 0 -1.720419 -1.201659 -1.443894 12 6 0 -1.537710 -0.029639 0.279839 13 6 0 -0.723425 1.106067 -0.285881 14 1 0 -1.771327 0.050592 1.328498 15 1 0 -1.197116 2.050472 -0.033807 16 1 0 -0.683122 1.037439 -1.367563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131019 2.140774 0.000000 5 C 2.506707 3.240280 2.648248 1.315696 0.000000 6 H 2.195073 2.486989 3.070311 1.077358 2.072596 7 H 3.486649 4.134698 3.717514 2.091221 1.073407 8 H 2.767777 3.583092 2.468881 2.092431 1.074731 9 C 3.515302 4.455251 3.807901 3.636644 3.963750 10 H 4.397252 5.392949 4.508718 4.455537 4.528580 11 H 3.780224 4.612155 4.323756 3.652952 4.101048 12 C 2.530336 3.444805 2.693306 3.125932 3.636644 13 C 1.555728 2.163929 2.171858 2.530336 3.515302 14 H 2.902563 3.806234 2.645698 3.680070 3.991299 15 H 2.163929 2.395190 2.554482 3.444805 4.455251 16 H 2.171858 2.554482 3.057375 2.693306 3.807901 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991299 4.528580 4.101048 0.000000 10 H 4.890101 5.012094 4.496095 1.073407 0.000000 11 H 3.711298 4.496095 4.492068 1.074731 1.824869 12 C 3.680070 4.455537 3.652952 1.315696 2.091221 13 C 2.902563 4.397252 3.780224 2.506707 3.486649 14 H 4.428321 4.890101 3.711298 2.072596 2.415558 15 H 3.806234 5.392949 4.612155 3.240280 4.134698 16 H 2.645698 4.508718 4.323756 2.648248 3.717514 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583092 2.131019 1.086198 2.486989 0.000000 16 H 2.468881 2.140774 1.084606 3.070311 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671652 2.4328829 1.8859977 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 220.1874829958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723566. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691172822 A.U. after 11 cycles NFock= 11 Conv=0.69D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024766 -0.000031404 -0.000063171 2 1 -0.000009228 -0.000022393 -0.000013276 3 1 0.000013759 0.000005978 -0.000030530 4 6 0.000104330 -0.000442592 0.000073603 5 6 0.000267226 0.000467047 0.000139436 6 1 -0.000082021 -0.000109964 0.000268398 7 1 0.000030538 0.000007924 0.000029828 8 1 0.000116664 0.000125404 -0.000274956 9 6 -0.000267225 0.000467047 -0.000139437 10 1 -0.000030538 0.000007924 -0.000029828 11 1 -0.000116664 0.000125404 0.000274956 12 6 -0.000104331 -0.000442591 -0.000073603 13 6 -0.000024767 -0.000031404 0.000063171 14 1 0.000082021 -0.000109964 -0.000268397 15 1 0.000009228 -0.000022393 0.000013276 16 1 -0.000013759 0.000005978 0.000030530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467047 RMS 0.000173969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309746180 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62567 # 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 0.724616 1.103336 0.282080 2 1 0 1.198624 2.045515 0.021938 3 1 0 0.690056 1.041353 1.364420 4 6 0 1.534969 -0.036828 -0.280343 5 6 0 1.962696 -1.072684 0.408943 6 1 0 1.745885 0.026190 -1.334996 7 1 0 2.524156 -1.864682 -0.048958 8 1 0 1.765282 -1.174886 1.460490 9 6 0 -1.962697 -1.072681 -0.408943 10 1 0 -2.524159 -1.864678 0.048958 11 1 0 -1.765284 -1.174883 -1.460490 12 6 0 -1.534969 -0.036826 0.280343 13 6 0 -0.724614 1.103337 -0.282080 14 1 0 -1.745885 0.026193 1.334996 15 1 0 -1.198620 2.045517 -0.021938 16 1 0 -0.690054 1.041354 -1.364420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140467 0.000000 5 C 2.506791 3.233689 2.646072 1.315699 0.000000 6 H 2.195032 2.493679 3.071184 1.077381 2.072644 7 H 3.486698 4.129371 3.715723 2.091191 1.073393 8 H 2.768020 3.572326 2.465168 2.092539 1.074787 9 C 3.526218 4.461250 3.827670 3.650096 4.009694 10 H 4.406586 5.399023 4.528425 4.463855 4.570417 11 H 3.798215 4.620963 4.349771 3.685049 4.171697 12 C 2.530948 3.446077 2.699709 3.120720 3.650096 13 C 1.555167 2.163092 2.171657 2.530948 3.526218 14 H 2.893483 3.804197 2.639171 3.657499 3.977270 15 H 2.163092 2.397646 2.549006 3.446077 4.461250 16 H 2.171657 2.549006 3.057984 2.699709 3.827670 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 3.977270 4.570417 4.171697 0.000000 10 H 4.870728 5.049265 4.568101 1.073393 0.000000 11 H 3.713036 4.568101 4.582250 1.074787 1.824867 12 C 3.657499 4.463855 3.685049 1.315699 2.091191 13 C 2.893483 4.406586 3.798215 2.506791 3.486698 14 H 4.395602 4.870728 3.713036 2.072644 2.415574 15 H 3.804197 5.399023 4.620963 3.233689 4.129371 16 H 2.639171 4.528425 4.349771 2.646072 3.715723 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768020 1.507636 0.000000 14 H 3.042647 1.077381 2.195032 0.000000 15 H 3.572326 2.130881 1.086305 2.493679 0.000000 16 H 2.465168 2.140467 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3060293 2.4044626 1.8753154 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 220.0094649900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723532. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691255858 A.U. after 11 cycles NFock= 11 Conv=0.56D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025110 -0.000022972 -0.000061672 2 1 -0.000011226 -0.000025479 -0.000011866 3 1 0.000014000 0.000006035 -0.000034730 4 6 0.000109054 -0.000437399 0.000077566 5 6 0.000225851 0.000456998 0.000125899 6 1 -0.000076722 -0.000106017 0.000286495 7 1 0.000026576 0.000007772 0.000031630 8 1 0.000106783 0.000121062 -0.000293727 9 6 -0.000225851 0.000456998 -0.000125899 10 1 -0.000026576 0.000007772 -0.000031631 11 1 -0.000106782 0.000121062 0.000293727 12 6 -0.000109054 -0.000437398 -0.000077567 13 6 -0.000025110 -0.000022972 0.000061672 14 1 0.000076722 -0.000106018 -0.000286495 15 1 0.000011226 -0.000025479 0.000011866 16 1 -0.000014000 0.000006035 0.000034730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456998 RMS 0.000171459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338525393 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.93997 # 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 0.725835 1.100679 0.278150 2 1 0 1.200202 2.040389 0.009450 3 1 0 0.697199 1.045833 1.361102 4 6 0 1.531965 -0.044340 -0.280532 5 6 0 1.983738 -1.063150 0.418765 6 1 0 1.719983 0.000663 -1.340438 7 1 0 2.542455 -1.858777 -0.036161 8 1 0 1.809964 -1.147059 1.476134 9 6 0 -1.983739 -1.063147 -0.418765 10 1 0 -2.542458 -1.858773 0.036161 11 1 0 -1.809965 -1.147056 -1.476134 12 6 0 -1.531965 -0.044337 0.280532 13 6 0 -0.725833 1.100680 -0.278150 14 1 0 -1.719983 0.000666 1.340438 15 1 0 -1.200199 2.040390 -0.009450 16 1 0 -0.697197 1.045834 -1.361102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226983 2.644048 1.315709 0.000000 6 H 2.195038 2.500570 3.071935 1.077393 2.072694 7 H 3.486729 4.123980 3.714038 2.091169 1.073380 8 H 2.768181 3.561291 2.461758 2.092642 1.074833 9 C 3.536895 4.466854 3.847487 3.662957 4.054915 10 H 4.415728 5.404783 4.548360 4.471396 4.611491 11 H 3.815771 4.629025 4.375448 3.716711 4.241446 12 C 2.531547 3.447362 2.706524 3.114877 3.662957 13 C 1.554610 2.162262 2.171446 2.531547 3.536895 14 H 2.884530 3.802562 2.633547 3.633832 3.962162 15 H 2.162262 2.400475 2.543162 3.447362 4.466854 16 H 2.171446 2.543162 3.058551 2.706524 3.847487 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962162 4.611491 4.241446 0.000000 10 H 4.849838 5.085426 4.639357 1.073380 0.000000 11 H 3.714325 4.639357 4.671164 1.074833 1.824862 12 C 3.633832 4.471396 3.716711 1.315709 2.091169 13 C 2.884530 4.415728 3.815771 2.506840 3.486729 14 H 4.361245 4.849838 3.714325 2.072694 2.415598 15 H 3.802562 5.404783 4.629025 3.226983 4.123980 16 H 2.633547 4.548360 4.375448 2.644048 3.714038 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768181 1.507660 0.000000 14 H 3.042768 1.077393 2.195038 0.000000 15 H 3.561291 2.130786 1.086406 2.500570 0.000000 16 H 2.461758 2.140158 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3466378 2.3771450 1.8648600 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 219.8416996862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723448. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691333364 A.U. after 11 cycles NFock= 11 Conv=0.49D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024657 -0.000016839 -0.000058451 2 1 -0.000012736 -0.000027791 -0.000010121 3 1 0.000013754 0.000005682 -0.000037655 4 6 0.000115320 -0.000429480 0.000082230 5 6 0.000188838 0.000445921 0.000110466 6 1 -0.000069639 -0.000100308 0.000300617 7 1 0.000023376 0.000007889 0.000032617 8 1 0.000095732 0.000114926 -0.000308441 9 6 -0.000188837 0.000445921 -0.000110466 10 1 -0.000023377 0.000007889 -0.000032618 11 1 -0.000095731 0.000114926 0.000308441 12 6 -0.000115320 -0.000429479 -0.000082230 13 6 -0.000024657 -0.000016839 0.000058451 14 1 0.000069639 -0.000100309 -0.000300617 15 1 0.000012736 -0.000027791 0.000010121 16 1 -0.000013754 0.000005682 0.000037655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445921 RMS 0.000168655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 44 Maximum DWI gradient std dev = 0.365781847 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25428 # 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 0.727055 1.098037 0.274168 2 1 0 1.201806 2.035077 -0.003421 3 1 0 0.704419 1.050697 1.357665 4 6 0 1.528794 -0.052116 -0.280371 5 6 0 2.004540 -1.053383 0.428337 6 1 0 1.693817 -0.025781 -1.344729 7 1 0 2.560395 -1.852853 -0.023318 8 1 0 1.854471 -1.118330 1.490699 9 6 0 -2.004542 -1.053380 -0.428337 10 1 0 -2.560398 -1.852849 0.023318 11 1 0 -1.854473 -1.118327 -1.490699 12 6 0 -1.528794 -0.052114 0.280371 13 6 0 -0.727054 1.098038 -0.274169 14 1 0 -1.693817 -0.025778 1.344729 15 1 0 -1.201802 2.035078 0.003421 16 1 0 -0.704417 1.050698 -1.357665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 C 2.506859 3.220153 2.642181 1.315727 0.000000 6 H 2.195091 2.507651 3.072564 1.077397 2.072747 7 H 3.486744 4.118514 3.712460 2.091155 1.073368 8 H 2.768266 3.549978 2.458658 2.092742 1.074873 9 C 3.547356 4.472111 3.867222 3.675444 4.099588 10 H 4.424703 5.410254 4.568379 4.478432 4.652079 11 H 3.832925 4.636463 4.400655 3.748092 4.310324 12 C 2.532142 3.448634 2.713668 3.108582 3.675444 13 C 1.554061 2.161445 2.171229 2.532142 3.547356 14 H 2.875705 3.801218 2.628783 3.609275 3.946339 15 H 2.161445 2.403618 2.537058 3.448634 4.472111 16 H 2.171229 2.537058 3.059058 2.713668 3.867222 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946339 4.652079 4.310324 0.000000 10 H 4.827843 5.121005 4.709967 1.073368 0.000000 11 H 3.715552 4.709967 4.758676 1.074873 1.824855 12 C 3.609275 4.478432 3.748092 1.315727 2.091155 13 C 2.875705 4.424703 3.832925 2.506859 3.486744 14 H 4.325419 4.827843 3.715552 2.072747 2.415632 15 H 3.801218 5.410254 4.636463 3.220153 4.118514 16 H 2.628783 4.568379 4.400655 2.642181 3.712460 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042881 1.077397 2.195091 0.000000 15 H 3.549978 2.130727 1.086502 2.507651 0.000000 16 H 2.458658 2.139849 1.084767 3.072564 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3893107 2.3507010 1.8545235 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 219.6821146827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723448. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691405136 A.U. after 11 cycles NFock= 11 Conv=0.50D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023559 -0.000012038 -0.000053796 2 1 -0.000013838 -0.000029387 -0.000008099 3 1 0.000013112 0.000005024 -0.000039536 4 6 0.000123000 -0.000419071 0.000087108 5 6 0.000152759 0.000433244 0.000093098 6 1 -0.000061116 -0.000093149 0.000311667 7 1 0.000020591 0.000008076 0.000032866 8 1 0.000083546 0.000107300 -0.000320118 9 6 -0.000152759 0.000433244 -0.000093098 10 1 -0.000020591 0.000008076 -0.000032866 11 1 -0.000083546 0.000107300 0.000320118 12 6 -0.000123000 -0.000419071 -0.000087108 13 6 -0.000023560 -0.000012038 0.000053796 14 1 0.000061115 -0.000093149 -0.000311667 15 1 0.000013838 -0.000029387 0.000008099 16 1 -0.000013111 0.000005024 0.000039535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433244 RMS 0.000165404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394232782 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56859 # 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 0.728256 1.095364 0.270192 2 1 0 1.203398 2.029567 -0.016494 3 1 0 0.711616 1.055800 1.354153 4 6 0 1.525537 -0.060109 -0.279835 5 6 0 2.025184 -1.043384 0.437612 6 1 0 1.667550 -0.052972 -1.347802 7 1 0 2.578143 -1.846832 -0.010496 8 1 0 1.898804 -1.088819 1.504095 9 6 0 -2.025186 -1.043381 -0.437611 10 1 0 -2.578146 -1.846828 0.010496 11 1 0 -1.898806 -1.088816 -1.504095 12 6 0 -1.525537 -0.060106 0.279835 13 6 0 -0.728255 1.095365 -0.270192 14 1 0 -1.667551 -0.052969 1.347802 15 1 0 -1.203395 2.029569 0.016494 16 1 0 -0.711614 1.055802 -1.354153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139541 0.000000 5 C 2.506849 3.213188 2.640471 1.315753 0.000000 6 H 2.195189 2.514913 3.073069 1.077392 2.072805 7 H 3.486744 4.112959 3.710993 2.091149 1.073356 8 H 2.768276 3.538377 2.455869 2.092840 1.074906 9 C 3.557620 4.477064 3.886781 3.687729 4.143852 10 H 4.433535 5.415464 4.588376 4.485183 4.692397 11 H 3.849700 4.643376 4.425298 3.779309 4.378354 12 C 2.532743 3.449875 2.721077 3.101980 3.687729 13 C 1.553524 2.160643 2.171011 2.532743 3.557620 14 H 2.867020 3.800080 2.624851 3.584001 3.930096 15 H 2.160643 2.407020 2.530776 3.449875 4.477064 16 H 2.171011 2.530776 3.059495 2.721077 3.886781 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930096 4.692397 4.378354 0.000000 10 H 4.805084 5.156331 4.780010 1.073356 0.000000 11 H 3.717028 4.780010 4.844692 1.074906 1.824848 12 C 3.584001 4.485183 3.779309 1.315753 2.091149 13 C 2.867020 4.433535 3.849700 2.506849 3.486744 14 H 4.288261 4.805084 3.717028 2.072805 2.415679 15 H 3.800080 5.415464 4.643376 3.213188 4.112959 16 H 2.624851 4.588376 4.425298 2.640471 3.710993 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538377 2.130697 1.086593 2.514913 0.000000 16 H 2.455869 2.139541 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343229 2.3249544 1.8442225 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 219.5290353903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723388. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691470587 A.U. after 11 cycles NFock= 11 Conv=0.54D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021889 -0.000007896 -0.000047757 2 1 -0.000014595 -0.000030300 -0.000005803 3 1 0.000012118 0.000004115 -0.000040521 4 6 0.000132106 -0.000405987 0.000091782 5 6 0.000115102 0.000418230 0.000073626 6 1 -0.000051336 -0.000084673 0.000320084 7 1 0.000017959 0.000008207 0.000032398 8 1 0.000070192 0.000098303 -0.000329294 9 6 -0.000115102 0.000418230 -0.000073627 10 1 -0.000017959 0.000008208 -0.000032398 11 1 -0.000070192 0.000098303 0.000329294 12 6 -0.000132107 -0.000405987 -0.000091782 13 6 -0.000021889 -0.000007896 0.000047758 14 1 0.000051336 -0.000084673 -0.000320084 15 1 0.000014595 -0.000030299 0.000005803 16 1 -0.000012118 0.000004115 0.000040520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418230 RMS 0.000161607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427013014 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88290 # 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 0.729421 1.092619 0.266270 2 1 0 1.204952 2.023853 -0.029608 3 1 0 0.718701 1.061017 1.350608 4 6 0 1.522268 -0.068275 -0.278904 5 6 0 2.045742 -1.033152 0.446550 6 1 0 1.641341 -0.080759 -1.349611 7 1 0 2.595848 -1.840646 0.002247 8 1 0 1.942953 -1.058632 1.516255 9 6 0 -2.045744 -1.033149 -0.446550 10 1 0 -2.595851 -1.840641 -0.002247 11 1 0 -1.942955 -1.058629 -1.516255 12 6 0 -1.522268 -0.068273 0.278904 13 6 0 -0.729419 1.092620 -0.266270 14 1 0 -1.641341 -0.080756 1.349611 15 1 0 -1.204949 2.023854 0.029608 16 1 0 -0.718700 1.061018 -1.350608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 C 2.506811 3.206077 2.638921 1.315787 0.000000 6 H 2.195333 2.522346 3.073451 1.077380 2.072869 7 H 3.486732 4.107305 3.709637 2.091152 1.073344 8 H 2.768213 3.526478 2.453394 2.092935 1.074934 9 C 3.567708 4.481754 3.906080 3.699972 4.187825 10 H 4.442246 5.420440 4.608264 4.491851 4.732636 11 H 3.866116 4.649852 4.449294 3.810460 4.445554 12 C 2.533364 3.451072 2.728697 3.095213 3.699972 13 C 1.553001 2.159860 2.170794 2.533364 3.567708 14 H 2.858487 3.799080 2.621726 3.558179 3.913714 15 H 2.159860 2.410628 2.524386 3.451072 4.481754 16 H 2.170794 2.524386 3.059851 2.728697 3.906080 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913714 4.732636 4.445554 0.000000 10 H 4.781880 5.191701 4.849550 1.073344 0.000000 11 H 3.719029 4.849550 4.929138 1.074934 1.824839 12 C 3.558179 4.491851 3.810460 1.315787 2.091152 13 C 2.858487 4.442246 3.866116 2.506811 3.486732 14 H 4.249917 4.781880 3.719029 2.072869 2.415741 15 H 3.799080 5.420440 4.649852 3.206077 4.107305 16 H 2.621726 4.608264 4.449294 2.638921 3.709637 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768213 1.507812 0.000000 14 H 3.043089 1.077380 2.195333 0.000000 15 H 3.526478 2.130689 1.086679 2.522346 0.000000 16 H 2.453394 2.139236 1.084851 3.073451 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819362 2.2997522 1.8338845 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 219.3809311340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723361. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691528804 A.U. after 11 cycles NFock= 11 Conv=0.70D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019672 -0.000003944 -0.000040306 2 1 -0.000015027 -0.000030498 -0.000003238 3 1 0.000010793 0.000002990 -0.000040646 4 6 0.000142657 -0.000389868 0.000095890 5 6 0.000073974 0.000400118 0.000051850 6 1 -0.000040397 -0.000074940 0.000325867 7 1 0.000015288 0.000008177 0.000031169 8 1 0.000055609 0.000087966 -0.000336045 9 6 -0.000073973 0.000400117 -0.000051850 10 1 -0.000015288 0.000008177 -0.000031169 11 1 -0.000055609 0.000087966 0.000336045 12 6 -0.000142657 -0.000389868 -0.000095890 13 6 -0.000019673 -0.000003944 0.000040306 14 1 0.000040397 -0.000074940 -0.000325866 15 1 0.000015027 -0.000030498 0.000003238 16 1 -0.000010792 0.000002990 0.000040645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400118 RMS 0.000157220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468167081 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19721 # 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 0.730532 1.089757 0.262459 2 1 0 1.206439 2.017926 -0.042595 3 1 0 0.725581 1.066212 1.347079 4 6 0 1.519068 -0.076571 -0.277562 5 6 0 2.066289 -1.022685 0.455117 6 1 0 1.615364 -0.108981 -1.350121 7 1 0 2.613670 -1.834216 0.014847 8 1 0 1.986904 -1.027880 1.527127 9 6 0 -2.066290 -1.022682 -0.455117 10 1 0 -2.613673 -1.834212 -0.014847 11 1 0 -1.986905 -1.027877 -1.527127 12 6 0 -1.519069 -0.076569 0.277562 13 6 0 -0.730530 1.089758 -0.262459 14 1 0 -1.615364 -0.108979 1.350121 15 1 0 -1.206436 2.017928 0.042595 16 1 0 -0.725579 1.066213 -1.347079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198809 2.637534 1.315827 0.000000 6 H 2.195521 2.529937 3.073708 1.077360 2.072938 7 H 3.486709 4.101536 3.708396 2.091165 1.073334 8 H 2.768076 3.514269 2.451239 2.093027 1.074958 9 C 3.577643 4.486227 3.925039 3.712337 4.231635 10 H 4.450865 5.425219 4.627950 4.498652 4.772995 11 H 3.882197 4.655986 4.472566 3.841646 4.511951 12 C 2.534018 3.452217 2.736469 3.088436 3.712337 13 C 1.552495 2.159094 2.170581 2.534018 3.577643 14 H 2.850124 3.798152 2.619371 3.532006 3.897494 15 H 2.159094 2.414379 2.517962 3.452217 4.486227 16 H 2.170581 2.517962 3.060122 2.736469 3.925039 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897494 4.772995 4.511951 0.000000 10 H 4.758585 5.227427 4.918654 1.073334 0.000000 11 H 3.721833 4.918654 5.011948 1.074958 1.824830 12 C 3.532006 4.498652 3.841646 1.315827 2.091165 13 C 2.850124 4.450865 3.882197 2.506746 3.486709 14 H 4.210571 4.758585 3.721833 2.072938 2.415821 15 H 3.798152 5.425219 4.655986 3.198809 4.101536 16 H 2.619371 4.627950 4.472566 2.637534 3.708396 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514269 2.130697 1.086758 2.529937 0.000000 16 H 2.451239 2.138933 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324322 2.2749392 1.8234362 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 219.2361875929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_Derivative_optfreq2_IRC_T1_150steps_keywords.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723307. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.691578612 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016937 0.000000176 -0.000031454 2 1 -0.000015099 -0.000029875 -0.000000451 3 1 0.000009146 0.000001699 -0.000039835 4 6 0.000154554 -0.000370365 0.000099126 5 6 0.000027884 0.000378201 0.000027606 6 1 -0.000028387 -0.000064019 0.000328596 7 1 0.000012426 0.000007868 0.000029079 8 1 0.000039757 0.000076314 -0.000340014 9 6 -0.000027883 0.000378201 -0.000027606 10 1 -0.000012426 0.000007869 -0.000029079 11 1 -0.000039757 0.000076314 0.000340014 12 6 -0.000154555 -0.000370365 -0.000099126 13 6 -0.000016938 0.000000175 0.000031454 14 1 0.000028387 -0.000064019 -0.000328596 15 1 0.000015099 -0.000029874 0.000000451 16 1 -0.000009146 0.000001699 0.000039835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378201 RMS 0.000152272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.523937845 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51152 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62858 4 -0.00964 0.94282 5 -0.01551 1.25704 6 -0.02165 1.57124 7 -0.02766 1.88542 8 -0.03323 2.19954 9 -0.03820 2.51357 10 -0.04254 2.82748 11 -0.04628 3.14139 12 -0.04953 3.45541 13 -0.05238 3.76958 14 -0.05490 4.08382 15 -0.05711 4.39810 16 -0.05906 4.71239 17 -0.06078 5.02669 18 -0.06230 5.34099 19 -0.06363 5.65529 20 -0.06480 5.96959 21 -0.06583 6.28389 22 -0.06674 6.59820 23 -0.06753 6.91251 24 -0.06823 7.22684 25 -0.06883 7.54117 26 -0.06935 7.85550 27 -0.06980 8.16982 28 -0.07018 8.48412 29 -0.07050 8.79838 30 -0.07077 9.11259 31 -0.07098 9.42672 32 -0.07117 9.74076 33 -0.07132 10.05476 34 -0.07145 10.36879 35 -0.07156 10.68291 36 -0.07167 10.99711 37 -0.07176 11.31137 38 -0.07185 11.62567 39 -0.07193 11.93997 40 -0.07201 12.25428 41 -0.07208 12.56859 42 -0.07215 12.88290 43 -0.07221 13.19721 44 -0.07226 13.51152 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730532 1.089757 0.262459 2 1 0 1.206439 2.017926 -0.042595 3 1 0 0.725581 1.066212 1.347079 4 6 0 1.519068 -0.076571 -0.277562 5 6 0 2.066289 -1.022685 0.455117 6 1 0 1.615364 -0.108981 -1.350121 7 1 0 2.613670 -1.834216 0.014847 8 1 0 1.986904 -1.027880 1.527127 9 6 0 -2.066290 -1.022682 -0.455117 10 1 0 -2.613673 -1.834212 -0.014847 11 1 0 -1.986905 -1.027877 -1.527127 12 6 0 -1.519069 -0.076569 0.277562 13 6 0 -0.730530 1.089758 -0.262459 14 1 0 -1.615364 -0.108979 1.350121 15 1 0 -1.206436 2.017928 0.042595 16 1 0 -0.725579 1.066213 -1.347079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198809 2.637534 1.315827 0.000000 6 H 2.195521 2.529937 3.073708 1.077360 2.072938 7 H 3.486709 4.101536 3.708396 2.091165 1.073334 8 H 2.768076 3.514269 2.451239 2.093027 1.074958 9 C 3.577643 4.486227 3.925039 3.712337 4.231635 10 H 4.450865 5.425219 4.627950 4.498652 4.772995 11 H 3.882197 4.655986 4.472566 3.841646 4.511951 12 C 2.534018 3.452217 2.736469 3.088436 3.712337 13 C 1.552495 2.159094 2.170581 2.534018 3.577643 14 H 2.850124 3.798152 2.619371 3.532006 3.897494 15 H 2.159094 2.414379 2.517962 3.452217 4.486227 16 H 2.170581 2.517962 3.060122 2.736469 3.925039 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897494 4.772995 4.511951 0.000000 10 H 4.758585 5.227427 4.918654 1.073334 0.000000 11 H 3.721833 4.918654 5.011948 1.074958 1.824830 12 C 3.532006 4.498652 3.841646 1.315827 2.091165 13 C 2.850124 4.450865 3.882197 2.506746 3.486709 14 H 4.210571 4.758585 3.721833 2.072938 2.415821 15 H 3.798152 5.425219 4.655986 3.198809 4.101536 16 H 2.619371 4.627950 4.472566 2.637534 3.708396 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514269 2.130697 1.086758 2.529937 0.000000 16 H 2.451239 2.138933 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324322 2.2749392 1.8234362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268847 -0.078620 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500304 -0.049949 0.001886 0.002264 4 C 0.268847 -0.048454 -0.049949 5.267899 0.548310 0.398272 5 C -0.078620 0.000915 0.001886 0.548310 5.185860 -0.040427 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040427 0.462425 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001073 0.000819 0.000144 13 C 0.246642 -0.044728 -0.041275 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000988 0.003914 -0.000048 -0.000032 16 H -0.041275 -0.000988 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001073 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185860 0.396277 0.399826 0.548310 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548310 -0.051179 -0.054758 5.267899 13 C -0.000071 -0.000006 -0.078620 0.002621 -0.002003 0.268847 14 H 0.000000 0.000032 -0.040427 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246642 -0.000211 -0.044728 -0.041275 2 H -0.044728 -0.000032 -0.001539 -0.000988 3 H -0.041275 0.001932 -0.000988 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040427 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268847 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.457339 2 H 0.222573 3 H 0.214034 4 C -0.191793 5 C -0.415684 6 H 0.217191 7 H 0.208624 8 H 0.202393 9 C -0.415684 10 H 0.208624 11 H 0.202393 12 C -0.191793 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025398 5 C -0.004666 9 C -0.004666 12 C 0.025398 13 C -0.020731 APT charges: 1 1 C -0.914511 2 H 0.501432 3 H 0.382128 4 C -0.480156 5 C -0.903139 6 H 0.423372 7 H 0.595985 8 H 0.394890 9 C -0.903139 10 H 0.595985 11 H 0.394890 12 C -0.480156 13 C -0.914511 14 H 0.423372 15 H 0.501432 16 H 0.382128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030951 4 C -0.056784 5 C 0.087735 9 C 0.087735 12 C -0.056784 13 C -0.030951 Electronic spatial extent (au): = 723.6841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1939 ZZ= -36.3212 XY= 0.0000 XZ= -0.5901 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4997 XY= 0.0000 XZ= -0.5901 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6040 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6804 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1675 YYZ= 0.0000 XYZ= -0.9360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1293 YYYY= -258.8047 ZZZZ= -99.8367 XXXY= 0.0002 XXXZ= -38.0620 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -28.7101 ZZZY= 0.0000 XXYY= -131.7604 XXZZ= -117.7539 YYZZ= -63.0292 XXYZ= 0.0000 YYXZ= -11.5377 ZZXY= 0.0000 N-N= 2.192361875929D+02 E-N=-9.767336836368D+02 KE= 2.312753315108D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.609 0.000 52.557 4.467 0.000 52.013 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:10:46 2014.