Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4044. 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 30-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=60,recorrect=never,calcall) rhf/3-21g geom=connectivi ty ---------------------------------------------------------------------- 1/10=4,18=10,38=1,42=60,44=3,57=2,71=1,131=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=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=60,44=3,71=1,131=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=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=60,44=3,71=1,131=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 -0.42612 -1.41264 0.49439 C -1.29309 -0.69866 -0.29025 H -0.3537 -2.47852 0.38135 H -0.1217 -1.04356 1.45241 H -1.82801 -1.20848 -1.07025 C -1.29484 0.69585 -0.29063 C -0.42964 1.4125 0.49337 H -1.83107 1.20383 -1.07094 H -0.35989 2.47844 0.37933 H -0.12443 1.04501 1.45178 C 1.52945 0.68924 -0.2296 C 1.53009 -0.68671 -0.23107 H 1.4246 1.22528 -1.15051 H 2.03677 1.22136 0.553 H 2.03838 -1.2202 0.54974 H 1.42392 -1.22062 -1.15322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 60 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.426122 -1.412642 0.494386 2 6 0 -1.293085 -0.698656 -0.290245 3 1 0 -0.353698 -2.478520 0.381345 4 1 0 -0.121701 -1.043559 1.452415 5 1 0 -1.828009 -1.208482 -1.070254 6 6 0 -1.294835 0.695846 -0.290629 7 6 0 -0.429642 1.412497 0.493374 8 1 0 -1.831071 1.203828 -1.070941 9 1 0 -0.359886 2.478441 0.379332 10 1 0 -0.124434 1.045009 1.451785 11 6 0 1.529452 0.689238 -0.229598 12 6 0 1.530088 -0.686705 -0.231070 13 1 0 1.424599 1.225278 -1.150512 14 1 0 2.036766 1.221356 0.552998 15 1 0 2.038381 -1.220196 0.549742 16 1 0 1.423922 -1.220615 -1.153224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370054 0.000000 3 H 1.074300 2.121650 0.000000 4 H 1.070847 2.127901 1.805582 0.000000 5 H 2.110703 1.074468 2.427701 3.050007 0.000000 6 C 2.411769 1.394502 3.378445 2.727631 2.125689 7 C 2.825141 2.411754 3.893370 2.654580 3.357066 8 H 3.357090 2.125644 4.225099 3.786822 2.412313 9 H 3.893347 3.378333 4.956965 3.689542 4.224936 10 H 2.654746 2.727779 3.689669 2.088569 3.786960 11 C 2.960798 3.145893 3.735532 2.925416 3.947226 12 C 2.209079 2.823818 2.671011 2.385345 3.500471 13 H 3.617939 3.439097 4.384866 3.783371 4.063138 14 H 3.606550 3.935151 4.408272 3.255422 4.845157 15 H 2.472626 3.475090 2.708095 2.347760 4.192076 16 H 2.484786 2.898155 2.664050 3.034741 3.253013 6 7 8 9 10 6 C 0.000000 7 C 1.369967 0.000000 8 H 1.074469 2.110599 0.000000 9 H 2.121467 1.074294 2.427409 0.000000 10 H 2.127853 1.070864 3.049915 1.805636 0.000000 11 C 2.824954 2.209942 3.502254 2.672385 2.385154 12 C 3.145661 2.961758 3.946757 3.736675 2.927161 13 H 2.900865 2.485081 3.256713 2.663687 3.033801 14 H 3.476698 2.474522 4.194955 2.711893 2.347275 15 H 3.935450 3.609070 4.845118 4.411421 3.259233 16 H 3.436355 3.616665 4.059517 4.383345 3.783719 11 12 13 14 15 11 C 0.000000 12 C 1.375944 0.000000 13 H 1.070709 2.124190 0.000000 14 H 1.073765 2.124190 1.810168 0.000000 15 H 2.124221 1.073611 3.041042 2.441555 0.000000 16 H 2.124091 1.070841 2.445895 3.041380 1.810429 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): 4.4453775 3.6238277 2.3542489 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 227.5486650396 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208297 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09749 -1.01490 -0.97892 -0.84874 Alpha occ. eigenvalues -- -0.79320 -0.71238 -0.67577 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51454 -0.50037 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26623 0.28091 0.31648 Alpha virt. eigenvalues -- 0.32851 0.33401 0.33554 0.35651 0.39611 Alpha virt. eigenvalues -- 0.39625 0.43797 0.44668 0.49574 0.53391 Alpha virt. eigenvalues -- 0.60225 0.66369 0.83944 0.88186 0.92843 Alpha virt. eigenvalues -- 0.97468 1.00368 1.00718 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08581 1.08637 1.10660 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31990 1.32446 1.33319 Alpha virt. eigenvalues -- 1.37298 1.38083 1.39956 1.42614 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52593 1.57271 1.63107 1.67549 Alpha virt. eigenvalues -- 1.78625 1.88032 1.92906 2.21320 2.29865 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308133 0.464828 0.391011 0.400312 -0.038997 -0.101920 2 C 0.464828 5.237688 -0.046100 -0.053601 0.406086 0.426747 3 H 0.391011 -0.046100 0.470343 -0.024184 -0.002544 0.003347 4 H 0.400312 -0.053601 -0.024184 0.464871 0.001902 0.000359 5 H -0.038997 0.406086 -0.002544 0.001902 0.451160 -0.038910 6 C -0.101920 0.426747 0.003347 0.000359 -0.038910 5.237618 7 C -0.029663 -0.101913 0.000194 -0.000042 0.002419 0.464834 8 H 0.002420 -0.038924 -0.000044 0.000042 -0.001633 0.406088 9 H 0.000194 0.003348 -0.000001 -0.000035 -0.000044 -0.046126 10 H -0.000042 0.000359 -0.000035 0.004262 0.000042 -0.053615 11 C -0.016188 -0.023487 0.000409 -0.004688 -0.000029 -0.028604 12 C 0.057128 -0.028729 -0.005146 -0.018181 0.000679 -0.023480 13 H 0.000842 0.000713 -0.000011 0.000012 0.000006 -0.003424 14 H 0.001089 0.000116 -0.000009 0.000161 0.000001 0.000493 15 H -0.010814 0.000489 -0.000035 -0.001618 -0.000007 0.000116 16 H -0.010064 -0.003432 -0.000223 0.000593 0.000068 0.000719 7 8 9 10 11 12 1 C -0.029663 0.002420 0.000194 -0.000042 -0.016188 0.057128 2 C -0.101913 -0.038924 0.003348 0.000359 -0.023487 -0.028729 3 H 0.000194 -0.000044 -0.000001 -0.000035 0.000409 -0.005146 4 H -0.000042 0.000042 -0.000035 0.004262 -0.004688 -0.018181 5 H 0.002419 -0.001633 -0.000044 0.000042 -0.000029 0.000679 6 C 0.464834 0.406088 -0.046126 -0.053615 -0.028604 -0.023480 7 C 5.307766 -0.039004 0.391040 0.400309 0.057206 -0.016127 8 H -0.039004 0.451189 -0.002548 0.001903 0.000678 -0.000030 9 H 0.391040 -0.002548 0.470366 -0.024179 -0.005123 0.000407 10 H 0.400309 0.001903 -0.024179 0.464870 -0.018160 -0.004668 11 C 0.057206 0.000678 -0.005123 -0.018160 5.343446 0.439454 12 C -0.016127 -0.000030 0.000407 -0.004668 0.439454 5.343677 13 H -0.010042 0.000067 -0.000223 0.000588 0.396635 -0.046128 14 H -0.010750 -0.000006 -0.000033 -0.001610 0.392386 -0.049524 15 H 0.001090 0.000001 -0.000009 0.000159 -0.049486 0.392423 16 H 0.000839 0.000006 -0.000011 0.000012 -0.046149 0.396600 13 14 15 16 1 C 0.000842 0.001089 -0.010814 -0.010064 2 C 0.000713 0.000116 0.000489 -0.003432 3 H -0.000011 -0.000009 -0.000035 -0.000223 4 H 0.000012 0.000161 -0.001618 0.000593 5 H 0.000006 0.000001 -0.000007 0.000068 6 C -0.003424 0.000493 0.000116 0.000719 7 C -0.010042 -0.010750 0.001090 0.000839 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000223 -0.000033 -0.000009 -0.000011 10 H 0.000588 -0.001610 0.000159 0.000012 11 C 0.396635 0.392386 -0.049486 -0.046149 12 C -0.046128 -0.049524 0.392423 0.396600 13 H 0.461693 -0.024601 0.002161 -0.002517 14 H -0.024601 0.478735 -0.002414 0.002166 15 H 0.002161 -0.002414 0.478467 -0.024558 16 H -0.002517 0.002166 -0.024558 0.461746 Mulliken charges: 1 1 C -0.418269 2 C -0.244187 3 H 0.213027 4 H 0.229837 5 H 0.219803 6 C -0.244242 7 C -0.418157 8 H 0.219796 9 H 0.212975 10 H 0.229807 11 C -0.438301 12 C -0.438355 13 H 0.224229 14 H 0.213798 15 H 0.214034 16 H 0.224205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024595 2 C -0.024384 6 C -0.024446 7 C 0.024625 11 C -0.000274 12 C -0.000117 APT charges: 1 1 C -0.901375 2 C -0.528085 3 H 0.548972 4 H 0.366211 5 H 0.544795 6 C -0.528114 7 C -0.901697 8 H 0.544822 9 H 0.549035 10 H 0.366220 11 C -0.950763 12 C -0.949841 13 H 0.431878 14 H 0.488300 15 H 0.488597 16 H 0.431045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013808 2 C 0.016711 6 C 0.016708 7 C 0.013558 11 C -0.030585 12 C -0.030199 Electronic spatial extent (au): = 597.2798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5729 Y= -0.0010 Z= 0.0641 Tot= 0.5765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4361 YY= -35.8797 ZZ= -37.4496 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8477 YY= 2.7087 ZZ= 1.1389 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5909 YYY= 0.0021 ZZZ= 0.4221 XYY= 1.5865 XXY= -0.0031 XXZ= -2.4969 XZZ= 1.1481 YZZ= 0.0016 YYZ= -1.1576 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2106 YYYY= -301.9042 ZZZZ= -99.5274 XXXY= -0.0357 XXXZ= 20.6200 YYYX= -0.0392 YYYZ= -0.0054 ZZZX= 4.3677 ZZZY= 0.0134 XXYY= -119.2005 XXZZ= -80.2045 YYZZ= -69.6714 XXYZ= -0.0022 YYXZ= 5.4968 ZZXY= 0.0043 N-N= 2.275486650396D+02 E-N=-9.933974180912D+02 KE= 2.311838364813D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.473 -0.004 72.913 9.112 0.013 42.205 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 0.000019102 -0.000000836 0.000003852 2 6 0.000015438 0.000038885 0.000053913 3 1 -0.000023078 0.000001612 -0.000003569 4 1 -0.000046374 0.000012612 -0.000040163 5 1 -0.000005250 -0.000003001 0.000005969 6 6 0.000023770 -0.000090038 -0.000048040 7 6 0.000074263 0.000014943 0.000096000 8 1 -0.000001916 0.000001529 -0.000000993 9 1 0.000005680 0.000001059 0.000006166 10 1 -0.000050556 -0.000003113 -0.000053695 11 6 0.000066741 -0.000060034 0.000039401 12 6 -0.000105283 0.000121940 -0.000104835 13 1 -0.000062436 0.000018161 -0.000064721 14 1 -0.000006043 0.000000829 0.000011407 15 1 0.000059972 -0.000054685 0.000065983 16 1 0.000035970 0.000000137 0.000033325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121940 RMS 0.000047768 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 0.2647 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 -0.415849 -1.417387 0.502452 2 6 0 -1.264017 -0.704032 -0.284114 3 1 0 -0.331793 -2.481727 0.386234 4 1 0 -0.081299 -1.039477 1.446617 5 1 0 -1.793658 -1.208627 -1.071182 6 6 0 -1.265785 0.701285 -0.284505 7 6 0 -0.419374 1.417273 0.501419 8 1 0 -1.796739 1.204042 -1.071865 9 1 0 -0.338032 2.481710 0.384228 10 1 0 -0.083973 1.041007 1.445961 11 6 0 1.574362 0.681947 -0.231583 12 6 0 1.574983 -0.679325 -0.233075 13 1 0 1.442036 1.226602 -1.143813 14 1 0 2.054279 1.223544 0.561857 15 1 0 2.055757 -1.222376 0.558650 16 1 0 1.441478 -1.221850 -1.146554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359026 0.000000 3 H 1.073960 2.116272 0.000000 4 H 1.070602 2.122918 1.807552 0.000000 5 H 2.101966 1.074528 2.425261 3.049606 0.000000 6 C 2.414636 1.405318 3.384346 2.725811 2.131965 7 C 2.834662 2.414626 3.901683 2.653924 3.355157 8 H 3.355178 2.131921 4.225755 3.784027 2.412671 9 H 3.901665 3.384240 4.963441 3.686915 4.225595 10 H 2.654064 2.725954 3.687017 2.080486 3.784163 11 C 2.984452 3.159129 3.744858 2.919053 3.952563 12 C 2.247031 2.839567 2.695921 2.386283 3.511457 13 H 3.626652 3.433534 4.386253 3.763774 4.050350 14 H 3.616570 3.929670 4.410580 3.234927 4.836206 15 H 2.479924 3.464077 2.704826 2.321410 4.180255 16 H 2.491409 2.886459 2.661056 3.012748 3.236041 6 7 8 9 10 6 C 0.000000 7 C 1.358943 0.000000 8 H 1.074529 2.101862 0.000000 9 H 2.116091 1.073954 2.424968 0.000000 10 H 2.122876 1.070621 3.049523 1.807608 0.000000 11 C 2.840706 2.247883 3.513258 2.697336 2.386033 12 C 3.158907 2.985409 3.952107 3.746043 2.920761 13 H 2.889059 2.491584 3.239653 2.660611 3.011657 14 H 3.465820 2.481963 4.183272 2.708816 2.321009 15 H 3.929888 3.619018 4.836094 4.413718 3.238622 16 H 3.430868 3.625404 4.046799 4.384782 3.764128 11 12 13 14 15 11 C 0.000000 12 C 1.361274 0.000000 13 H 1.070664 2.116525 0.000000 14 H 1.073869 2.117204 1.812225 0.000000 15 H 2.117228 1.073720 3.045082 2.445922 0.000000 16 H 2.116430 1.070795 2.448454 3.045348 1.812473 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): 4.4310336 3.5862568 2.3358832 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 227.2772974798 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.052336 0.000058 0.007136 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604000342 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 8.94D-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= 2.20D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.63D-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 -0.008290168 -0.002772386 0.002891324 2 6 0.000156888 -0.002291331 0.000683781 3 1 -0.000380896 -0.000133029 0.000074350 4 1 0.000250021 -0.000005473 -0.000752233 5 1 0.000219593 0.000003673 -0.000131362 6 6 0.000156631 0.002240110 0.000578727 7 6 -0.008236898 0.002772526 0.002973572 8 1 0.000221838 -0.000004815 -0.000137993 9 1 -0.000354194 0.000135954 0.000084325 10 1 0.000247635 0.000015558 -0.000768108 11 6 0.008894767 -0.002117723 -0.002964726 12 6 0.008718316 0.002192931 -0.003116652 13 1 -0.000400850 -0.000129302 0.000242411 14 1 -0.000481557 -0.000119181 -0.000024019 15 1 -0.000422906 0.000065480 0.000029847 16 1 -0.000298221 0.000147006 0.000336756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008894767 RMS 0.002760642 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 = 0.000012613 at pt 1 Maximum DWI gradient std dev = 0.037328837 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 0.26455 # 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 -0.433370 -1.423060 0.507395 2 6 0 -1.263531 -0.708935 -0.282498 3 1 0 -0.341309 -2.486121 0.388654 4 1 0 -0.071824 -1.037110 1.437366 5 1 0 -1.789219 -1.208897 -1.075108 6 6 0 -1.265214 0.706177 -0.282997 7 6 0 -0.436849 1.422878 0.506440 8 1 0 -1.792091 1.204296 -1.075981 9 1 0 -0.347159 2.486038 0.386763 10 1 0 -0.074536 1.038555 1.436778 11 6 0 1.592287 0.676292 -0.237732 12 6 0 1.592849 -0.673578 -0.239165 13 1 0 1.433249 1.227046 -1.141693 14 1 0 2.046727 1.225124 0.565242 15 1 0 2.048400 -1.223780 0.562233 16 1 0 1.433773 -1.222464 -1.144239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350212 0.000000 3 H 1.073626 2.111712 0.000000 4 H 1.069822 2.117969 1.808881 0.000000 5 H 2.094876 1.074496 2.422879 3.048193 0.000000 6 C 2.418747 1.415113 3.390499 2.724496 2.137646 7 C 2.845940 2.418770 3.911940 2.655448 3.355061 8 H 3.355026 2.137626 4.227186 3.781551 2.413195 9 H 3.911909 3.390501 4.972163 3.686753 4.227191 10 H 2.655572 2.724581 3.686879 2.075667 3.781633 11 C 3.010944 3.174358 3.759256 2.917356 3.961024 12 C 2.285748 2.856928 2.724048 2.390408 3.524734 13 H 3.636870 3.429119 4.390744 3.747425 4.040118 14 H 3.628651 3.926455 4.416700 3.219714 4.830081 15 H 2.490362 3.456518 2.708199 2.301316 4.172340 16 H 2.500872 2.877805 2.664115 2.994305 3.223762 6 7 8 9 10 6 C 0.000000 7 C 1.350206 0.000000 8 H 1.074498 2.094878 0.000000 9 H 2.111707 1.073628 2.422872 0.000000 10 H 2.117974 1.069815 3.048183 1.808884 0.000000 11 C 2.858015 2.286608 3.526395 2.725184 2.390297 12 C 3.173983 3.011765 3.960365 3.760131 2.918965 13 H 2.879299 2.500392 3.226089 2.662910 2.992901 14 H 3.458000 2.492131 4.174993 2.711540 2.300900 15 H 3.926727 3.631030 4.829976 4.419529 3.223329 16 H 3.427234 3.636180 4.037329 4.389610 3.748181 11 12 13 14 15 11 C 0.000000 12 C 1.349870 0.000000 13 H 1.070406 2.110071 0.000000 14 H 1.073545 2.111431 1.813832 0.000000 15 H 2.111458 1.073539 3.047675 2.448906 0.000000 16 H 2.110014 1.070393 2.449512 3.047741 1.813784 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): 4.4113468 3.5438161 2.3145127 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 226.8762707924 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000449 -0.000003 -0.000210 Rot= 1.000000 0.000002 0.000041 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606017805 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 8.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 2.72D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.013648620 -0.004775564 0.004562123 2 6 0.000015261 -0.003481680 0.000917047 3 1 -0.000716444 -0.000308659 0.000197753 4 1 0.000466331 -0.000003614 -0.000827159 5 1 0.000274693 -0.000003983 -0.000234327 6 6 0.000033388 0.003489505 0.000903333 7 6 -0.013641419 0.004733043 0.004558077 8 1 0.000280686 0.000004974 -0.000237003 9 1 -0.000714404 0.000304560 0.000199578 10 1 0.000466877 -0.000000231 -0.000825024 11 6 0.014516670 -0.003309454 -0.004960846 12 6 0.014536323 0.003359095 -0.004932171 13 1 -0.000430846 -0.000126791 0.000308399 14 1 -0.000506128 -0.000058567 0.000032882 15 1 -0.000507332 0.000061421 0.000040362 16 1 -0.000425034 0.000115945 0.000296975 ------------------------------------------------------------------- Cartesian Forces: Max 0.014536323 RMS 0.004524923 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 = 0.000012540 at pt 28 Maximum DWI gradient std dev = 0.024800483 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 0.52905 # 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 -0.450740 -1.429200 0.512814 2 6 0 -1.263551 -0.713313 -0.281323 3 1 0 -0.353090 -2.491298 0.392105 4 1 0 -0.064233 -1.036277 1.429108 5 1 0 -1.785910 -1.209082 -1.078723 6 6 0 -1.265221 0.710562 -0.281836 7 6 0 -0.454209 1.428967 0.511852 8 1 0 -1.788720 1.204498 -1.079628 9 1 0 -0.358924 2.491175 0.390233 10 1 0 -0.066934 1.037693 1.428523 11 6 0 1.610627 0.671727 -0.243951 12 6 0 1.611209 -0.668964 -0.245370 13 1 0 1.427410 1.227227 -1.140077 14 1 0 2.041799 1.226227 0.567594 15 1 0 2.043438 -1.224853 0.564657 16 1 0 1.428039 -1.222674 -1.142621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343060 0.000000 3 H 1.073386 2.108002 0.000000 4 H 1.069284 2.113821 1.809944 0.000000 5 H 2.089048 1.074474 2.420823 3.046842 0.000000 6 C 2.423516 1.423875 3.396775 2.724178 2.142703 7 C 2.858169 2.423535 3.923396 2.659110 3.355988 8 H 3.355954 2.142683 4.229177 3.780037 2.413582 9 H 3.923365 3.396775 4.982476 3.689040 4.229187 10 H 2.659208 2.724240 3.689149 2.073971 3.780100 11 C 3.039049 3.190710 3.776966 2.919171 3.971241 12 C 2.324744 2.875326 2.754223 2.397061 3.539297 13 H 3.649123 3.427014 4.398316 3.734857 4.032963 14 H 3.642396 3.925279 4.425639 3.208817 4.826225 15 H 2.503072 3.451599 2.716064 2.285852 4.167116 16 H 2.512555 2.871575 2.671556 2.979163 3.214614 6 7 8 9 10 6 C 0.000000 7 C 1.343051 0.000000 8 H 1.074475 2.089047 0.000000 9 H 2.107993 1.073386 2.420815 0.000000 10 H 2.113820 1.069281 3.046834 1.809949 0.000000 11 C 2.876360 2.325553 3.540870 2.755306 2.396938 12 C 3.190340 3.039843 3.970562 3.777816 2.920746 13 H 2.872939 2.511982 3.216778 2.670281 2.977699 14 H 3.453089 2.504849 4.169735 2.719379 2.285497 15 H 3.925507 3.644693 4.826060 4.428389 3.212327 16 H 3.425201 3.648470 4.030220 4.397221 3.735637 11 12 13 14 15 11 C 0.000000 12 C 1.340692 0.000000 13 H 1.070136 2.104715 0.000000 14 H 1.073306 2.106672 1.814832 0.000000 15 H 2.106701 1.073302 3.049312 2.451082 0.000000 16 H 2.104685 1.070143 2.449902 3.049369 1.814805 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): 4.3885972 3.4982394 2.2912776 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 226.3835035703 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000471 -0.000001 -0.000184 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.608748856 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0011 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-02 7.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-10 4.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.76D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.78D-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 -0.016312211 -0.006155351 0.005734786 2 6 -0.000432893 -0.003694535 0.000766151 3 1 -0.001083363 -0.000452002 0.000337234 4 1 0.000394428 -0.000091326 -0.000793655 5 1 0.000210424 -0.000002204 -0.000253162 6 6 -0.000422855 0.003697577 0.000752459 7 6 -0.016302877 0.006110073 0.005727589 8 1 0.000214482 0.000003228 -0.000255237 9 1 -0.001082327 0.000448930 0.000338649 10 1 0.000395399 0.000088972 -0.000793789 11 6 0.017825328 -0.003172404 -0.006024567 12 6 0.017841129 0.003217556 -0.006015115 13 1 -0.000308757 -0.000112771 0.000233310 14 1 -0.000315982 -0.000038856 0.000003598 15 1 -0.000320555 0.000042192 0.000008479 16 1 -0.000299370 0.000110922 0.000233270 ------------------------------------------------------------------- Cartesian Forces: Max 0.017841129 RMS 0.005469387 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 = 0.000009331 at pt 33 Maximum DWI gradient std dev = 0.014618170 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 0.79355 # 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 -0.467872 -1.435746 0.518612 2 6 0 -1.264106 -0.717083 -0.280553 3 1 0 -0.367824 -2.497331 0.396833 4 1 0 -0.059283 -1.037053 1.422293 5 1 0 -1.784082 -1.209129 -1.081800 6 6 0 -1.265768 0.714335 -0.281079 7 6 0 -0.471332 1.435466 0.517641 8 1 0 -1.786849 1.204556 -1.082728 9 1 0 -0.373650 2.497169 0.394975 10 1 0 -0.061969 1.038446 1.421705 11 6 0 1.629342 0.668272 -0.250234 12 6 0 1.629938 -0.665462 -0.251646 13 1 0 1.424472 1.227195 -1.139309 14 1 0 2.040194 1.227029 0.568663 15 1 0 2.041784 -1.225626 0.565784 16 1 0 1.425208 -1.222649 -1.141850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337584 0.000000 3 H 1.073221 2.105102 0.000000 4 H 1.068896 2.110370 1.810850 0.000000 5 H 2.084487 1.074468 2.419010 3.045492 0.000000 6 C 2.428784 1.431419 3.403038 2.724782 2.146979 7 C 2.871214 2.428801 3.936013 2.664869 3.357887 8 H 3.357854 2.146961 4.231631 3.779474 2.413687 9 H 3.935986 3.403038 4.994504 3.693905 4.231646 10 H 2.664950 2.724830 3.693999 2.075501 3.779525 11 C 3.068602 3.208141 3.798474 2.925223 3.983416 12 C 2.363777 2.894649 2.786991 2.406993 3.555315 13 H 3.663457 3.427262 4.409552 3.726949 4.029119 14 H 3.658314 3.926721 4.438347 3.203521 4.825347 15 H 2.518878 3.450190 2.729833 2.276763 4.165580 16 H 2.527112 2.868769 2.684645 2.968668 3.209880 6 7 8 9 10 6 C 0.000000 7 C 1.337577 0.000000 8 H 1.074469 2.084487 0.000000 9 H 2.105094 1.073221 2.419005 0.000000 10 H 2.110368 1.068894 3.045486 1.810854 0.000000 11 C 2.895641 2.364540 3.556826 2.788035 2.406853 12 C 3.207775 3.069371 3.982726 3.799306 2.926765 13 H 2.870012 2.526446 3.211899 2.683301 2.967141 14 H 3.451709 2.520676 4.168196 2.733142 2.276473 15 H 3.926897 3.660530 4.825122 4.441024 3.206930 16 H 3.425519 3.662833 4.026429 4.408488 3.727742 11 12 13 14 15 11 C 0.000000 12 C 1.333735 0.000000 13 H 1.069964 2.100551 0.000000 14 H 1.073126 2.103031 1.815567 0.000000 15 H 2.103055 1.073122 3.050368 2.452656 0.000000 16 H 2.100532 1.069970 2.449846 3.050408 1.815541 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): 4.3630836 3.4496705 2.2663295 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 225.7964428917 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000506 -0.000001 -0.000138 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611820662 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0010 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-10 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 2.93D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017191203 -0.006864314 0.006308562 2 6 -0.000929059 -0.003388020 0.000494594 3 1 -0.001405764 -0.000555582 0.000468421 4 1 0.000222699 -0.000211754 -0.000649007 5 1 0.000092702 0.000008474 -0.000228853 6 6 -0.000922165 0.003389147 0.000484169 7 6 -0.017183518 0.006819343 0.006297459 8 1 0.000095755 -0.000007749 -0.000230297 9 1 -0.001405405 0.000552069 0.000469232 10 1 0.000223837 0.000209696 -0.000649612 11 6 0.019286993 -0.002525074 -0.006455064 12 6 0.019301753 0.002571822 -0.006450299 13 1 -0.000076540 -0.000099720 0.000132271 14 1 -0.000018419 -0.000026037 -0.000063362 15 1 -0.000022744 0.000029004 -0.000059737 16 1 -0.000068922 0.000098695 0.000131521 ------------------------------------------------------------------- Cartesian Forces: Max 0.019301753 RMS 0.005838256 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 = 0.000006380 at pt 45 Maximum DWI gradient std dev = 0.009908503 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 1.05805 # 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 -0.484703 -1.442519 0.524621 2 6 0 -1.265129 -0.720272 -0.280101 3 1 0 -0.385450 -2.504074 0.402770 4 1 0 -0.056893 -1.039401 1.417102 5 1 0 -1.783727 -1.208993 -1.084291 6 6 0 -1.266785 0.717524 -0.280636 7 6 0 -0.488156 1.442196 0.523638 8 1 0 -1.786463 1.204427 -1.085233 9 1 0 -0.391274 2.503869 0.400918 10 1 0 -0.059564 1.040775 1.416507 11 6 0 1.648270 0.665743 -0.256517 12 6 0 1.648879 -0.662888 -0.257926 13 1 0 1.424567 1.227050 -1.139423 14 1 0 2.042012 1.227604 0.568494 15 1 0 2.043559 -1.226174 0.565657 16 1 0 1.425386 -1.222504 -1.141967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333523 0.000000 3 H 1.073126 2.102878 0.000000 4 H 1.068666 2.107647 1.811653 0.000000 5 H 2.081009 1.074483 2.417387 3.044287 0.000000 6 C 2.434312 1.437797 3.409177 2.726342 2.150479 7 C 2.884716 2.434327 3.949456 2.672562 3.360468 8 H 3.360436 2.150463 4.234379 3.779928 2.413422 9 H 3.949431 3.409178 5.007947 3.701244 4.234397 10 H 2.672629 2.726380 3.701326 2.080177 3.779971 11 C 3.099115 3.226373 3.823403 2.935318 3.997305 12 C 2.402576 2.914657 2.822229 2.420152 3.572659 13 H 3.679803 3.430009 4.424455 3.723888 4.028709 14 H 3.676380 3.930842 4.454824 3.203880 4.827524 15 H 2.537833 3.452342 2.749481 2.274146 4.167822 16 H 2.544477 2.869481 2.703287 2.963024 3.209660 6 7 8 9 10 6 C 0.000000 7 C 1.333518 0.000000 8 H 1.074484 2.081010 0.000000 9 H 2.102871 1.073125 2.417385 0.000000 10 H 2.107645 1.068665 3.044284 1.811656 0.000000 11 C 2.915615 2.403297 3.574121 2.823238 2.419991 12 C 3.226011 3.099861 3.996608 3.824219 2.936830 13 H 2.870629 2.543731 3.211567 2.701888 2.961439 14 H 3.453888 2.539648 4.170440 2.752783 2.273907 15 H 3.930974 3.678525 4.827249 4.457441 3.207200 16 H 3.428321 3.679199 4.026063 4.423415 3.724687 11 12 13 14 15 11 C 0.000000 12 C 1.328632 0.000000 13 H 1.069875 2.097432 0.000000 14 H 1.073017 2.100354 1.816100 0.000000 15 H 2.100375 1.073011 3.051026 2.453781 0.000000 16 H 2.097420 1.069881 2.449555 3.051054 1.816075 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): 4.3357909 3.3988905 2.2401430 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 225.1327369934 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000526 -0.000001 -0.000085 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614996250 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0010 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=4700177. 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 7.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 6.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-12 2.93D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.017019786 -0.007033856 0.006404553 2 6 -0.001343243 -0.002884658 0.000262174 3 1 -0.001652051 -0.000609856 0.000568641 4 1 0.000031537 -0.000326834 -0.000471620 5 1 -0.000032164 0.000023969 -0.000182698 6 6 -0.001338089 0.002884123 0.000254217 7 6 -0.017013781 0.006991105 0.006391976 8 1 -0.000029829 -0.000023554 -0.000183682 9 1 -0.001651975 0.000605971 0.000568906 10 1 0.000032513 0.000324944 -0.000472482 11 6 0.019539183 -0.001830148 -0.006464708 12 6 0.019551955 0.001876060 -0.006463132 13 1 0.000174662 -0.000082669 0.000029804 14 1 0.000286944 -0.000017381 -0.000136770 15 1 0.000283267 0.000020163 -0.000134095 16 1 0.000180857 0.000082622 0.000028915 ------------------------------------------------------------------- Cartesian Forces: Max 0.019551955 RMS 0.005848934 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= -0.0016908884 Current lowest Hessian eigenvalue = 0.0002327602 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004024 at pt 45 Maximum DWI gradient std dev = 0.007330515 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 1.32258 # 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 -0.501212 -1.449349 0.530685 2 6 0 -1.266544 -0.722944 -0.279858 3 1 0 -0.405675 -2.511304 0.409717 4 1 0 -0.056787 -1.043150 1.413487 5 1 0 -1.784729 -1.208653 -1.086182 6 6 0 -1.268196 0.720195 -0.280400 7 6 0 -0.504660 1.448985 0.529689 8 1 0 -1.787441 1.204090 -1.087134 9 1 0 -0.411499 2.511053 0.407866 10 1 0 -0.059448 1.044505 1.412882 11 6 0 1.667285 0.663920 -0.262750 12 6 0 1.667905 -0.661022 -0.264159 13 1 0 1.427518 1.226869 -1.140357 14 1 0 2.047034 1.228011 0.567225 15 1 0 2.048544 -1.226554 0.564418 16 1 0 1.428405 -1.222313 -1.142907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330555 0.000000 3 H 1.073084 2.101152 0.000000 4 H 1.068574 2.105578 1.812388 0.000000 5 H 2.078367 1.074517 2.415865 3.043274 0.000000 6 C 2.439886 1.443141 3.415083 2.728763 2.153264 7 C 2.898336 2.439900 3.963342 2.681870 3.363429 8 H 3.363400 2.153250 4.237215 3.781316 2.412745 9 H 3.963321 3.415085 5.022360 3.710721 4.237234 10 H 2.681927 2.728796 3.710794 2.087657 3.781354 11 C 3.130148 3.245156 3.851159 2.948946 4.012602 12 C 2.440964 2.935144 2.859613 2.436202 3.591142 13 H 3.697908 3.435142 4.442664 3.725355 4.031530 14 H 3.696370 3.937458 4.474714 3.209423 4.832545 15 H 2.559693 3.457779 2.774474 2.277493 4.173581 16 H 2.564347 2.873495 2.726901 2.961933 3.213663 6 7 8 9 10 6 C 0.000000 7 C 1.330551 0.000000 8 H 1.074518 2.078368 0.000000 9 H 2.101145 1.073083 2.415863 0.000000 10 H 2.105577 1.068573 3.043272 1.812391 0.000000 11 C 2.936074 2.441645 3.592565 2.860589 2.436020 12 C 3.244798 3.130872 4.011900 3.851960 2.950430 13 H 2.874565 2.563533 3.215480 2.725456 2.960297 14 H 3.459349 2.561519 4.176202 2.777764 2.277295 15 H 3.937552 3.698455 4.832229 4.477279 3.212667 16 H 3.433499 3.697317 4.028921 4.441640 3.726155 11 12 13 14 15 11 C 0.000000 12 C 1.324943 0.000000 13 H 1.069857 2.095147 0.000000 14 H 1.072970 2.098424 1.816491 0.000000 15 H 2.098442 1.072965 3.051429 2.454568 0.000000 16 H 2.095141 1.069863 2.449183 3.051450 1.816467 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): 4.3077323 3.3467150 2.2131923 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 224.4144772508 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000534 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618137800 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0010 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=4700113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.76D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-10 6.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 2.88D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.87D-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 -0.016296915 -0.006832289 0.006177840 2 6 -0.001643671 -0.002365016 0.000122084 3 1 -0.001809776 -0.000618750 0.000628609 4 1 -0.000132897 -0.000415533 -0.000307425 5 1 -0.000139322 0.000040146 -0.000130747 6 6 -0.001639557 0.002363246 0.000116063 7 6 -0.016292421 0.006792577 0.006165163 8 1 -0.000137499 -0.000040000 -0.000131404 9 1 -0.001809779 0.000614625 0.000628457 10 1 -0.000132181 0.000413750 -0.000308397 11 6 0.019075815 -0.001269076 -0.006227117 12 6 0.019086430 0.001312948 -0.006227265 13 1 0.000392159 -0.000065004 -0.000055379 14 1 0.000542763 -0.000011969 -0.000198052 15 1 0.000539765 0.000014658 -0.000196117 16 1 0.000397084 0.000065685 -0.000056313 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086430 RMS 0.005655800 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 = 0.000002426 at pt 45 Maximum DWI gradient std dev = 0.005524317 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 1.58713 # 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 -0.517413 -1.456106 0.536686 2 6 0 -1.268289 -0.725181 -0.279726 3 1 0 -0.428056 -2.518783 0.417408 4 1 0 -0.058589 -1.048056 1.411249 5 1 0 -1.786906 -1.208107 -1.087506 6 6 0 -1.269937 0.722430 -0.280273 7 6 0 -0.520857 1.455703 0.535677 8 1 0 -1.789598 1.203544 -1.088464 9 1 0 -0.433881 2.518482 0.415554 10 1 0 -0.061241 1.049391 1.410633 11 6 0 1.686321 0.662606 -0.268899 12 6 0 1.686950 -0.659664 -0.270309 13 1 0 1.432972 1.226694 -1.141992 14 1 0 2.054841 1.228290 0.565048 15 1 0 2.056320 -1.226804 0.562264 16 1 0 1.433914 -1.222124 -1.144550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328380 0.000000 3 H 1.073077 2.099761 0.000000 4 H 1.068590 2.104048 1.813081 0.000000 5 H 2.076322 1.074565 2.414355 3.042445 0.000000 6 C 2.445349 1.447612 3.420670 2.731892 2.155425 7 C 2.911811 2.445361 3.977328 2.692420 3.366524 8 H 3.366497 2.155412 4.239949 3.783472 2.411653 9 H 3.977310 3.420672 5.037268 3.721887 4.239968 10 H 2.692470 2.731920 3.721951 2.097449 3.783506 11 C 3.161384 3.264321 3.881088 2.965463 4.029018 12 C 2.478866 2.955980 2.898712 2.454668 3.610578 13 H 3.717442 3.442402 4.463603 3.730722 4.037182 14 H 3.717967 3.946249 4.497458 3.219378 4.840039 15 H 2.584054 3.466063 2.803982 2.285950 4.182400 16 H 2.586306 2.880412 2.754627 2.964789 3.221355 6 7 8 9 10 6 C 0.000000 7 C 1.328377 0.000000 8 H 1.074565 2.076324 0.000000 9 H 2.099754 1.073077 2.414353 0.000000 10 H 2.104047 1.068590 3.042444 1.813083 0.000000 11 C 2.956885 2.479512 3.611968 2.899656 2.454467 12 C 3.263965 3.162089 4.028313 3.881873 2.966920 13 H 2.881417 2.585434 3.223097 2.753144 2.963108 14 H 3.467652 2.585885 4.185023 2.807254 2.285787 15 H 3.946311 3.719999 4.839688 4.499976 3.222555 16 H 3.440796 3.716860 4.034605 4.462590 3.731519 11 12 13 14 15 11 C 0.000000 12 C 1.322271 0.000000 13 H 1.069894 2.093486 0.000000 14 H 1.072974 2.097030 1.816785 0.000000 15 H 2.097046 1.072968 3.051673 2.455096 0.000000 16 H 2.093485 1.069900 2.448820 3.051689 1.816762 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): 4.2797412 3.2938195 2.1858594 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 223.6620601912 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000533 -0.000001 0.000011 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.621167996 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0010 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=4700092. 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= 4.74D-02 7.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.81D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.015313209 -0.006409277 0.005768486 2 6 -0.001850437 -0.001903537 0.000067042 3 1 -0.001882470 -0.000593001 0.000649896 4 1 -0.000255940 -0.000472310 -0.000175899 5 1 -0.000220063 0.000054423 -0.000082677 6 6 -0.001847021 0.001900885 0.000062497 7 6 -0.015309948 0.006372851 0.005756472 8 1 -0.000218606 -0.000054488 -0.000083108 9 1 -0.001882447 0.000588794 0.000649463 10 1 -0.000255488 0.000470616 -0.000176896 11 6 0.018227601 -0.000864756 -0.005859118 12 6 0.018236103 0.000905999 -0.005860102 13 1 0.000555659 -0.000049362 -0.000117254 14 1 0.000729579 -0.000009251 -0.000241023 15 1 0.000727158 0.000011866 -0.000239624 16 1 0.000559529 0.000050548 -0.000118154 ------------------------------------------------------------------- Cartesian Forces: Max 0.018236103 RMS 0.005356710 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 = 0.000001415 at pt 45 Maximum DWI gradient std dev = 0.004264108 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.85170 # 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 -0.533338 -1.462699 0.542552 2 6 0 -1.270329 -0.727060 -0.279629 3 1 0 -0.452100 -2.526297 0.425573 4 1 0 -0.061928 -1.053862 1.410141 5 1 0 -1.790062 -1.207367 -1.088327 6 6 0 -1.271974 0.724306 -0.280180 7 6 0 -0.536780 1.462259 0.541531 8 1 0 -1.792737 1.202802 -1.089289 9 1 0 -0.457925 2.525943 0.423712 10 1 0 -0.064575 1.055178 1.409514 11 6 0 1.705358 0.661648 -0.274950 12 6 0 1.705995 -0.658664 -0.276361 13 1 0 1.440519 1.226548 -1.144191 14 1 0 2.064968 1.228470 0.562157 15 1 0 2.066420 -1.226953 0.559391 16 1 0 1.441507 -1.221957 -1.146757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326764 0.000000 3 H 1.073091 2.098586 0.000000 4 H 1.068685 2.102940 1.813746 0.000000 5 H 2.074684 1.074620 2.412801 3.041768 0.000000 6 C 2.450605 1.451367 3.425887 2.735559 2.157053 7 C 2.924960 2.450615 3.991140 2.703855 3.369578 8 H 3.369553 2.157042 4.242440 3.786210 2.410171 9 H 3.991125 3.425889 5.052244 3.734282 4.242458 10 H 2.703899 2.735584 3.734338 2.109042 3.786241 11 C 3.192636 3.283785 3.912589 2.984260 4.046326 12 C 2.516288 2.977111 2.939071 2.475080 3.630809 13 H 3.738083 3.451485 4.486648 3.739282 4.045209 14 H 3.740852 3.956881 4.522451 3.232925 4.849603 15 H 2.610479 3.476742 2.837102 2.298608 4.193781 16 H 2.609930 2.889790 2.785547 2.970909 3.232130 6 7 8 9 10 6 C 0.000000 7 C 1.326761 0.000000 8 H 1.074621 2.074685 0.000000 9 H 2.098579 1.073090 2.412798 0.000000 10 H 2.102940 1.068685 3.041768 1.813748 0.000000 11 C 2.977996 2.516902 3.632170 2.939985 2.474863 12 C 3.283431 3.193321 4.045618 3.913358 2.985690 13 H 2.890741 2.609009 3.233809 2.784033 2.969190 14 H 3.478347 2.612312 4.196405 2.840351 2.298477 15 H 3.956913 3.742837 4.849221 4.524926 3.236042 16 H 3.449910 3.737506 4.042659 4.485641 3.740074 11 12 13 14 15 11 C 0.000000 12 C 1.320313 0.000000 13 H 1.069968 2.092278 0.000000 14 H 1.073011 2.096007 1.817020 0.000000 15 H 2.096021 1.073005 3.051820 2.455425 0.000000 16 H 2.092280 1.069973 2.448507 3.051833 1.816998 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): 4.2524018 3.2406782 2.1584065 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 222.8911097284 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000523 0.000000 0.000045 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624044329 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0010 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=4700029. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 7.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-12 2.70D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.014225008 -0.005872528 0.005275583 2 6 -0.001995218 -0.001520149 0.000071211 3 1 -0.001882637 -0.000544792 0.000639713 4 1 -0.000339822 -0.000499869 -0.000078890 5 1 -0.000274649 0.000065583 -0.000043154 6 6 -0.001992307 0.001516873 0.000067760 7 6 -0.014222699 0.005839350 0.005264604 8 1 -0.000273455 -0.000065805 -0.000043435 9 1 -0.001882543 0.000540644 0.000639119 10 1 -0.000339597 0.000498258 -0.000079861 11 6 0.017194454 -0.000586112 -0.005432197 12 6 0.017201029 0.000624513 -0.005433503 13 1 0.000665001 -0.000036787 -0.000157238 14 1 0.000850698 -0.000008222 -0.000266333 15 1 0.000848732 0.000010758 -0.000265313 16 1 0.000668021 0.000038289 -0.000158063 ------------------------------------------------------------------- Cartesian Forces: Max 0.017201029 RMS 0.005009482 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 = 0.000000791 at pt 34 Maximum DWI gradient std dev = 0.003429391 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 2.11629 # 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 -0.549023 -1.469074 0.548246 2 6 0 -1.272656 -0.728649 -0.279511 3 1 0 -0.477323 -2.533674 0.433967 4 1 0 -0.066501 -1.060334 1.409934 5 1 0 -1.794014 -1.206451 -1.088725 6 6 0 -1.274299 0.725891 -0.280065 7 6 0 -0.552462 1.468597 0.547213 8 1 0 -1.796674 1.201883 -1.089691 9 1 0 -0.483147 2.533264 0.432097 10 1 0 -0.069145 1.061630 1.409295 11 6 0 1.724409 0.660941 -0.280896 12 6 0 1.725052 -0.657914 -0.282309 13 1 0 1.449780 1.226434 -1.146828 14 1 0 2.076995 1.228572 0.558720 15 1 0 2.078423 -1.227024 0.555967 16 1 0 1.450805 -1.221820 -1.149403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325540 0.000000 3 H 1.073114 2.097552 0.000000 4 H 1.068833 2.102154 1.814391 0.000000 5 H 2.073318 1.074680 2.411180 3.041209 0.000000 6 C 2.455605 1.454540 3.430711 2.739612 2.158236 7 C 2.937674 2.455614 4.004578 2.715869 3.372481 8 H 3.372459 2.158226 4.244597 3.789360 2.408336 9 H 4.004566 3.430712 5.066942 3.747494 4.244614 10 H 2.715907 2.739635 3.747544 2.121966 3.789389 11 C 3.223807 3.303538 3.945151 3.004838 4.064362 12 C 2.553276 2.998544 2.980266 2.497057 3.651715 13 H 3.759555 3.462116 4.511214 3.750393 4.055183 14 H 3.764755 3.969069 4.549132 3.249344 4.860877 15 H 2.638582 3.489432 2.872987 2.314680 4.207280 16 H 2.634854 2.901237 2.818812 2.979681 3.245423 6 7 8 9 10 6 C 0.000000 7 C 1.325538 0.000000 8 H 1.074680 2.073319 0.000000 9 H 2.097546 1.073113 2.411176 0.000000 10 H 2.102155 1.068833 3.041210 1.814393 0.000000 11 C 2.999411 2.553862 3.653052 2.981150 2.496825 12 C 3.303184 3.224473 4.063652 3.945901 3.006244 13 H 2.902141 2.633892 3.247049 2.817271 2.977928 14 H 3.491049 2.640415 4.209903 2.876209 2.314577 15 H 3.969076 3.766697 4.860468 4.551566 3.252407 16 H 3.460566 3.758980 4.052656 4.510208 3.751177 11 12 13 14 15 11 C 0.000000 12 C 1.318856 0.000000 13 H 1.070066 2.091396 0.000000 14 H 1.073069 2.095239 1.817222 0.000000 15 H 2.095251 1.073063 3.051911 2.455598 0.000000 16 H 2.091400 1.070071 2.448256 3.051921 1.817201 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): 4.2260827 3.1875864 2.1309941 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 222.1122831228 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= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000507 0.000000 0.000068 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723778. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.626744601 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0011 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=4699987. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 7.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 6.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.62D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.013113210 -0.005290286 0.004759583 2 6 -0.002103753 -0.001211869 0.000109976 3 1 -0.001826023 -0.000484616 0.000606729 4 1 -0.000392925 -0.000503867 -0.000010555 5 1 -0.000307011 0.000073244 -0.000013504 6 6 -0.002101221 0.001208139 0.000107315 7 6 -0.013111600 0.005260189 0.004749778 8 1 -0.000306006 -0.000073575 -0.000013691 9 1 -0.001825843 0.000480638 0.000606063 10 1 -0.000392881 0.000502335 -0.000011469 11 6 0.016089871 -0.000396109 -0.004987370 12 6 0.016094779 0.000431658 -0.004988717 13 1 0.000728873 -0.000027260 -0.000179664 14 1 0.000918675 -0.000007917 -0.000277419 15 1 0.000917058 0.000010362 -0.000276662 16 1 0.000731217 0.000028936 -0.000180393 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094779 RMS 0.004646725 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 = 0.000000406 at pt 34 Maximum DWI gradient std dev = 0.002910285 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.38090 # 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 -0.564497 -1.475195 0.553749 2 6 0 -1.275285 -0.730003 -0.279333 3 1 0 -0.503275 -2.540782 0.442385 4 1 0 -0.072091 -1.067270 1.410444 5 1 0 -1.798604 -1.205384 -1.088789 6 6 0 -1.276924 0.727240 -0.279891 7 6 0 -0.567934 1.474682 0.552705 8 1 0 -1.801250 1.200810 -1.089757 9 1 0 -0.509097 2.540316 0.440505 10 1 0 -0.074735 1.068545 1.409793 11 6 0 1.743504 0.660412 -0.286740 12 6 0 1.744152 -0.657343 -0.288155 13 1 0 1.460436 1.226352 -1.149797 14 1 0 2.090586 1.228618 0.554866 15 1 0 2.091992 -1.227036 0.552124 16 1 0 1.461493 -1.221711 -1.152380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324597 0.000000 3 H 1.073139 2.096616 0.000000 4 H 1.069015 2.101611 1.815020 0.000000 5 H 2.072137 1.074742 2.409494 3.040738 0.000000 6 C 2.460331 1.457244 3.435140 2.743924 2.159051 7 C 2.949880 2.460339 4.017500 2.728204 3.375175 8 H 3.375155 2.159042 4.246376 3.792780 2.406195 9 H 4.017489 3.435141 5.081102 3.761174 4.246391 10 H 2.728239 2.743946 3.761218 2.135816 3.792807 11 C 3.254858 3.323611 3.978351 3.026830 4.083014 12 C 2.589892 3.020323 3.021913 2.520320 3.673211 13 H 3.781637 3.474075 4.536795 3.763532 4.066743 14 H 3.789469 3.982608 4.577024 3.268071 4.873578 15 H 2.668055 3.503843 2.910907 2.333558 4.222535 16 H 2.660782 2.914436 2.853688 2.990618 3.260757 6 7 8 9 10 6 C 0.000000 7 C 1.324595 0.000000 8 H 1.074742 2.072138 0.000000 9 H 2.096610 1.073138 2.409489 0.000000 10 H 2.101613 1.069015 3.040740 1.815021 0.000000 11 C 3.021174 2.590453 3.674526 3.022769 2.520077 12 C 3.323257 3.255506 4.082300 3.979082 3.028211 13 H 2.915302 2.659786 3.262338 2.852125 2.988837 14 H 3.505471 2.669884 4.225157 2.914101 2.333482 15 H 3.982592 3.791371 4.873145 4.579418 3.271084 16 H 3.472546 3.781062 4.064237 4.535786 3.764306 11 12 13 14 15 11 C 0.000000 12 C 1.317756 0.000000 13 H 1.070179 2.090748 0.000000 14 H 1.073138 2.094648 1.817407 0.000000 15 H 2.094659 1.073132 3.051969 2.455656 0.000000 16 H 2.090754 1.070184 2.448065 3.051977 1.817386 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): 4.2010023 3.1347119 2.1037128 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 221.3323554504 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= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000484 0.000000 0.000081 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723718. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629258972 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0012 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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 2.60D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.012019392 -0.004702489 0.004253871 2 6 -0.002192106 -0.000967862 0.000165347 3 1 -0.001728143 -0.000420307 0.000558879 4 1 -0.000424019 -0.000490134 0.000036479 5 1 -0.000321945 0.000077445 0.000006819 6 6 -0.002189857 0.000963792 0.000163245 7 6 -0.012018264 0.004675259 0.004245254 8 1 -0.000321079 -0.000077847 0.000006690 9 1 -0.001727883 0.000416578 0.000558205 10 1 -0.000424108 0.000488678 0.000035640 11 6 0.014976096 -0.000265950 -0.004547215 12 6 0.014979615 0.000298746 -0.004548453 13 1 0.000757947 -0.000020302 -0.000189176 14 1 0.000947366 -0.000007727 -0.000278177 15 1 0.000946021 0.000010068 -0.000277603 16 1 0.000759751 0.000022052 -0.000189804 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979615 RMS 0.004286339 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 = 0.000000167 at pt 33 Maximum DWI gradient std dev = 0.002609533 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.64551 # 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 -0.579783 -1.481035 0.559057 2 6 0 -1.278240 -0.731167 -0.279070 3 1 0 -0.529555 -2.547526 0.450659 4 1 0 -0.078555 -1.074494 1.411536 5 1 0 -1.803698 -1.204190 -1.088604 6 6 0 -1.279877 0.728399 -0.279630 7 6 0 -0.583219 1.480488 0.558002 8 1 0 -1.806332 1.199609 -1.089573 9 1 0 -0.535374 2.547003 0.448767 10 1 0 -0.081201 1.075747 1.410873 11 6 0 1.762675 0.660013 -0.292483 12 6 0 1.763327 -0.656902 -0.293899 13 1 0 1.472237 1.226296 -1.153012 14 1 0 2.105490 1.228623 0.550690 15 1 0 2.106876 -1.227006 0.547958 16 1 0 1.473320 -1.221626 -1.155604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323859 0.000000 3 H 1.073162 2.095756 0.000000 4 H 1.069217 2.101253 1.815629 0.000000 5 H 2.071086 1.074803 2.407763 3.040335 0.000000 6 C 2.464777 1.459567 3.439184 2.748388 2.159566 7 C 2.961525 2.464784 4.029802 2.740646 3.377629 8 H 3.377611 2.159559 4.247764 3.796354 2.403801 9 H 4.029792 3.439186 5.094533 3.775030 4.247777 10 H 2.740677 2.748409 3.775069 2.150243 3.796379 11 C 3.285774 3.344058 4.011843 3.049971 4.102204 12 C 2.626193 3.042509 3.063680 2.544685 3.695233 13 H 3.804156 3.487200 4.562967 3.778293 4.079603 14 H 3.814840 3.997363 4.605733 3.288687 4.887496 15 H 2.698664 3.519779 2.950256 2.354812 4.239274 16 H 2.687487 2.929154 2.889568 3.003360 3.277750 6 7 8 9 10 6 C 0.000000 7 C 1.323857 0.000000 8 H 1.074803 2.071087 0.000000 9 H 2.095751 1.073162 2.407758 0.000000 10 H 2.101256 1.069217 3.040337 1.815630 0.000000 11 C 3.043347 2.626732 3.696529 3.064509 2.544432 12 C 3.343703 3.286403 4.101487 4.012554 3.051328 13 H 2.929988 2.686463 3.279291 2.887987 3.001557 14 H 3.521415 2.700490 4.241893 2.953418 2.354762 15 H 3.997325 3.816705 4.887041 4.608088 3.291653 16 H 3.485688 3.803580 4.077114 4.561955 3.779056 11 12 13 14 15 11 C 0.000000 12 C 1.316915 0.000000 13 H 1.070300 2.090273 0.000000 14 H 1.073211 2.094185 1.817586 0.000000 15 H 2.094196 1.073205 3.052009 2.455631 0.000000 16 H 2.090279 1.070305 2.447924 3.052016 1.817566 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): 4.1772876 3.0821445 2.0766114 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 220.5554851809 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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000453 0.000000 0.000086 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723718. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.631585520 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0012 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=4699903. 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= 4.61D-02 7.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-10 6.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.57D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010965370 -0.004131473 0.003775543 2 6 -0.002268301 -0.000775830 0.000225448 3 1 -0.001602696 -0.000357170 0.000502640 4 1 -0.000440008 -0.000463626 0.000068476 5 1 -0.000323947 0.000078445 0.000019258 6 6 -0.002266260 0.000771497 0.000223735 7 6 -0.010964546 0.004106888 0.003768061 8 1 -0.000323184 -0.000078887 0.000019159 9 1 -0.001602369 0.000353740 0.000501997 10 1 -0.000440192 0.000462242 0.000067723 11 6 0.013886791 -0.000175989 -0.004123862 12 6 0.013889185 0.000206180 -0.004124920 13 1 0.000761760 -0.000015333 -0.000189645 14 1 0.000948566 -0.000007385 -0.000271944 15 1 0.000947435 0.000009613 -0.000271497 16 1 0.000763135 0.000017087 -0.000190172 ------------------------------------------------------------------- Cartesian Forces: Max 0.013889185 RMS 0.003938055 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 = 0.000000016 at pt 33 Maximum DWI gradient std dev = 0.002443849 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.91013 # 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 -0.594893 -1.486572 0.564168 2 6 0 -1.281558 -0.732177 -0.278705 3 1 0 -0.555808 -2.553839 0.458654 4 1 0 -0.085806 -1.081852 1.413116 5 1 0 -1.809188 -1.202901 -1.088246 6 6 0 -1.283192 0.729402 -0.279267 7 6 0 -0.598328 1.485992 0.563102 8 1 0 -1.811809 1.198312 -1.089217 9 1 0 -0.561622 2.553260 0.456752 10 1 0 -0.088455 1.083083 1.412441 11 6 0 1.781956 0.659711 -0.298129 12 6 0 1.782611 -0.656558 -0.299546 13 1 0 1.484990 1.226260 -1.156407 14 1 0 2.121528 1.228600 0.546262 15 1 0 2.122896 -1.226947 0.543537 16 1 0 1.486095 -1.221559 -1.159006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323274 0.000000 3 H 1.073182 2.094962 0.000000 4 H 1.069430 2.101036 1.816217 0.000000 5 H 2.070133 1.074864 2.406013 3.039985 0.000000 6 C 2.468943 1.461580 3.442861 2.752914 2.159841 7 C 2.972566 2.468950 4.041405 2.753003 3.379834 8 H 3.379818 2.159835 4.248775 3.799987 2.401215 9 H 4.041397 3.442862 5.107103 3.788809 4.248786 10 H 2.753031 2.752933 3.788844 2.164937 3.800011 11 C 3.316549 3.364944 4.045339 3.074075 4.121884 12 C 2.662226 3.065172 3.105277 2.570033 3.717735 13 H 3.826977 3.501374 4.589382 3.794368 4.093541 14 H 3.840759 4.013255 4.634938 3.310884 4.902484 15 H 2.730240 3.537115 2.990536 2.378147 4.257297 16 H 2.714788 2.945221 2.925947 3.017649 3.296095 6 7 8 9 10 6 C 0.000000 7 C 1.323273 0.000000 8 H 1.074864 2.070134 0.000000 9 H 2.094956 1.073182 2.406007 0.000000 10 H 2.101039 1.069431 3.039987 1.816218 0.000000 11 C 3.065998 2.662746 3.719014 3.106080 2.569773 12 C 3.364587 3.317161 4.121162 4.046029 3.075409 13 H 2.946027 2.713741 3.297602 2.924352 3.015827 14 H 3.538759 2.732060 4.259912 2.993666 2.378123 15 H 4.013196 3.842588 4.902007 4.637255 3.313805 16 H 3.499877 3.826396 4.091066 4.588363 3.795119 11 12 13 14 15 11 C 0.000000 12 C 1.316270 0.000000 13 H 1.070425 2.089927 0.000000 14 H 1.073284 2.093819 1.817765 0.000000 15 H 2.093829 1.073278 3.052042 2.455549 0.000000 16 H 2.089933 1.070429 2.447820 3.052048 1.817746 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): 4.1550150 3.0299312 2.0497171 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 219.7842438108 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= 5.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000415 0.000000 0.000084 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723703. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.633727568 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699882. 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= 4.61D-02 7.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-10 5.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.55D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009963111 -0.003589506 0.003332718 2 6 -0.002334935 -0.000624531 0.000282723 3 1 -0.001461112 -0.000298486 0.000443036 4 1 -0.000445609 -0.000428304 0.000089941 5 1 -0.000316886 0.000076628 0.000025560 6 6 -0.002333038 0.000619992 0.000281275 7 6 -0.009962450 0.003567347 0.003326290 8 1 -0.000316200 -0.000077088 0.000025474 9 1 -0.001460735 0.000295382 0.000442447 10 1 -0.000445855 0.000426988 0.000089280 11 6 0.012840114 -0.000113370 -0.003723686 12 6 0.012841619 0.000141122 -0.003724534 13 1 0.000747822 -0.000011823 -0.000183968 14 1 0.000931241 -0.000006849 -0.000261258 15 1 0.000930282 0.000008962 -0.000260901 16 1 0.000748854 0.000013537 -0.000184398 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841619 RMS 0.003607162 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 = 0.000000081 at pt 15 Maximum DWI gradient std dev = 0.002347153 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.17474 # 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 -0.609833 -1.491786 0.569083 2 6 0 -1.285276 -0.733060 -0.278226 3 1 0 -0.581724 -2.559678 0.466270 4 1 0 -0.093789 -1.089202 1.415115 5 1 0 -1.814987 -1.201549 -1.087783 6 6 0 -1.286907 0.730279 -0.278790 7 6 0 -0.613267 1.491172 0.568008 8 1 0 -1.817595 1.196952 -1.088755 9 1 0 -0.587533 2.559042 0.464356 10 1 0 -0.096442 1.090411 1.414430 11 6 0 1.801375 0.659483 -0.303677 12 6 0 1.802031 -0.656289 -0.305096 13 1 0 1.498541 1.226238 -1.159925 14 1 0 2.138575 1.228559 0.541628 15 1 0 2.139925 -1.226868 0.538911 16 1 0 1.499664 -1.221505 -1.162531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322808 0.000000 3 H 1.073198 2.094228 0.000000 4 H 1.069647 2.100924 1.816779 0.000000 5 H 2.069260 1.074922 2.404273 3.039678 0.000000 6 C 2.472830 1.463340 3.446188 2.757419 2.159929 7 C 2.982960 2.472836 4.052250 2.765100 3.381793 8 H 3.381779 2.159923 4.249441 3.803600 2.398502 9 H 4.052243 3.446188 5.118723 3.802291 4.249450 10 H 2.765126 2.757437 3.802322 2.179615 3.803622 11 C 3.347177 3.386332 4.078600 3.099000 4.142021 12 C 2.698024 3.088379 3.146455 2.596281 3.740686 13 H 3.849982 3.516516 4.615752 3.811510 4.108384 14 H 3.867141 4.030245 4.664380 3.334434 4.918441 15 H 2.762655 3.555779 3.031342 2.403366 4.276459 16 H 2.742537 2.962510 2.962409 3.033291 3.315553 6 7 8 9 10 6 C 0.000000 7 C 1.322807 0.000000 8 H 1.074922 2.069260 0.000000 9 H 2.094223 1.073197 2.404267 0.000000 10 H 2.100928 1.069648 3.039680 1.816780 0.000000 11 C 3.089194 2.698525 3.741947 3.147234 2.596016 12 C 3.385972 3.347770 4.141295 4.079268 3.100311 13 H 2.963291 2.741473 3.317029 2.960804 3.031455 14 H 3.557429 2.764470 4.279069 3.034439 2.403366 15 H 4.030166 3.868935 4.917944 4.666659 3.337312 16 H 3.515029 3.849397 4.105920 4.614725 3.812247 11 12 13 14 15 11 C 0.000000 12 C 1.315774 0.000000 13 H 1.070551 2.089676 0.000000 14 H 1.073356 2.093528 1.817947 0.000000 15 H 2.093536 1.073350 3.052072 2.455429 0.000000 16 H 2.089683 1.070555 2.447744 3.052078 1.817929 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): 4.1342357 2.9781017 2.0230477 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 219.0203293318 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= 5.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000370 0.000000 0.000077 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635691978 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699777. 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= 4.61D-02 7.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 5.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.52D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.009019559 -0.003083390 0.002928743 2 6 -0.002391420 -0.000504646 0.000332433 3 1 -0.001312621 -0.000246033 0.000383858 4 1 -0.000443764 -0.000387305 0.000103830 5 1 -0.000303970 0.000072465 0.000027476 6 6 -0.002389618 0.000499943 0.000331168 7 6 -0.009018953 0.003063451 0.002923277 8 1 -0.000303342 -0.000072927 0.000027391 9 1 -0.001312208 0.000243261 0.000383332 10 1 -0.000444046 0.000386054 0.000103264 11 6 0.011845810 -0.000069686 -0.003349896 12 6 0.011846627 0.000095171 -0.003350529 13 1 0.000721709 -0.000009350 -0.000174210 14 1 0.000901853 -0.000006182 -0.000247942 15 1 0.000901035 0.000008180 -0.000247647 16 1 0.000722468 0.000010994 -0.000174550 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846627 RMS 0.003296502 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 = 0.000000140 at pt 68 Maximum DWI gradient std dev = 0.002272814 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.43936 # 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 -0.624598 -1.496654 0.573804 2 6 0 -1.289433 -0.733838 -0.277628 3 1 0 -0.607039 -2.565014 0.473434 4 1 0 -0.102464 -1.096411 1.417481 5 1 0 -1.821031 -1.200169 -1.087268 6 6 0 -1.291061 0.731048 -0.278195 7 6 0 -0.628031 1.496008 0.572721 8 1 0 -1.823627 1.195563 -1.088242 9 1 0 -0.612841 2.564325 0.471510 10 1 0 -0.105122 1.097596 1.416786 11 6 0 1.820953 0.659314 -0.309128 12 6 0 1.821610 -0.656078 -0.310548 13 1 0 1.512762 1.226226 -1.163516 14 1 0 2.156542 1.228508 0.536825 15 1 0 2.157876 -1.226777 0.534114 16 1 0 1.513899 -1.221460 -1.166127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322434 0.000000 3 H 1.073208 2.093552 0.000000 4 H 1.069864 2.100893 1.817310 0.000000 5 H 2.068457 1.074977 2.402575 3.039408 0.000000 6 C 2.476435 1.464888 3.449183 2.761827 2.159877 7 C 2.992664 2.476441 4.062290 2.776775 3.383516 8 H 3.383504 2.159872 4.249807 3.807124 2.395734 9 H 4.062284 3.449183 5.129343 3.815277 4.249815 10 H 2.776797 2.761844 3.815304 2.194009 3.807144 11 C 3.377645 3.408280 4.111428 3.124626 4.162599 12 C 2.733602 3.112189 3.187005 2.623364 3.764062 13 H 3.873069 3.532556 4.641838 3.829510 4.124001 14 H 3.893920 4.048318 4.693848 3.359154 4.935305 15 H 2.795813 3.575732 3.072347 2.430324 4.296660 16 H 2.770607 2.980919 2.998613 3.050131 3.335930 6 7 8 9 10 6 C 0.000000 7 C 1.322433 0.000000 8 H 1.074977 2.068457 0.000000 9 H 2.093548 1.073208 2.402569 0.000000 10 H 2.100896 1.069865 3.039411 1.817311 0.000000 11 C 3.112995 2.734088 3.765308 3.187760 2.623097 12 C 3.407916 3.378221 4.161867 4.112075 3.125916 13 H 2.981681 2.769530 3.337379 2.997000 3.048287 14 H 3.577386 2.797622 4.299264 3.075412 2.430349 15 H 4.048221 3.895680 4.934788 4.696089 3.361991 16 H 3.531078 3.872478 4.121546 4.640802 3.830233 11 12 13 14 15 11 C 0.000000 12 C 1.315393 0.000000 13 H 1.070677 2.089500 0.000000 14 H 1.073423 2.093295 1.818135 0.000000 15 H 2.093303 1.073418 3.052105 2.455287 0.000000 16 H 2.089507 1.070681 2.447687 3.052110 1.818118 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): 4.1149878 2.9266831 1.9966197 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 218.2650132827 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= 6.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000319 0.000000 0.000065 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637487986 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699777. 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= 4.61D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 5.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.49D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.008138894 -0.002617042 0.002564389 2 6 -0.002435631 -0.000408897 0.000371758 3 1 -0.001164477 -0.000200501 0.000327880 4 1 -0.000436207 -0.000343164 0.000111996 5 1 -0.000287788 0.000066489 0.000026596 6 6 -0.002433885 0.000404068 0.000370620 7 6 -0.008138266 0.002599128 0.002559789 8 1 -0.000287205 -0.000066942 0.000026505 9 1 -0.001164043 0.000198056 0.000327419 10 1 -0.000436505 0.000341979 0.000111524 11 6 0.010908940 -0.000039353 -0.003003921 12 6 0.010909232 0.000062740 -0.003004346 13 1 0.000687469 -0.000007603 -0.000161819 14 1 0.000864975 -0.000005470 -0.000233281 15 1 0.000864274 0.000007355 -0.000233030 16 1 0.000688012 0.000009158 -0.000162079 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909232 RMS 0.003007502 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 = 0.000000177 at pt 68 Maximum DWI gradient std dev = 0.002192245 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.70397 # 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 -0.639179 -1.501154 0.578334 2 6 0 -1.294062 -0.734527 -0.276912 3 1 0 -0.631538 -2.569837 0.480105 4 1 0 -0.111792 -1.103354 1.420165 5 1 0 -1.827277 -1.198798 -1.086740 6 6 0 -1.295686 0.731728 -0.277480 7 6 0 -0.642611 1.500476 0.577243 8 1 0 -1.829861 1.194182 -1.087716 9 1 0 -0.637332 2.569095 0.478171 10 1 0 -0.114456 1.104513 1.419460 11 6 0 1.840704 0.659191 -0.314479 12 6 0 1.841361 -0.655913 -0.315899 13 1 0 1.527542 1.226221 -1.167134 14 1 0 2.175367 1.228450 0.531877 15 1 0 2.176685 -1.226680 0.529171 16 1 0 1.528690 -1.221420 -1.169750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322132 0.000000 3 H 1.073215 2.092935 0.000000 4 H 1.070076 2.100920 1.817807 0.000000 5 H 2.067720 1.075029 2.400946 3.039173 0.000000 6 C 2.479755 1.466256 3.451864 2.766068 2.159727 7 C 3.001633 2.479760 4.071487 2.787870 3.385019 8 H 3.385008 2.159723 4.249927 3.810498 2.392982 9 H 4.071482 3.451864 5.138936 3.827588 4.249934 10 H 2.787890 2.766083 3.827612 2.207869 3.810517 11 C 3.407936 3.430833 4.143666 3.150840 4.183611 12 C 2.768965 3.136650 3.226756 2.651212 3.787852 13 H 3.896141 3.549434 4.667449 3.848175 4.140290 14 H 3.921042 4.067475 4.723175 3.384887 4.953041 15 H 2.829637 3.596953 3.113294 2.458904 4.317831 16 H 2.798876 3.000359 3.034277 3.068025 3.357070 6 7 8 9 10 6 C 0.000000 7 C 1.322132 0.000000 8 H 1.075029 2.067720 0.000000 9 H 2.092930 1.073215 2.400941 0.000000 10 H 2.100924 1.070077 3.039175 1.817807 0.000000 11 C 3.137447 2.769437 3.789083 3.227489 2.650944 12 C 3.430465 3.408494 4.182872 4.144290 3.152109 13 H 3.001104 2.797791 3.358495 3.032659 3.066177 14 H 3.598611 2.831440 4.320428 3.116326 2.458953 15 H 4.067359 3.922770 4.952505 4.725378 3.387684 16 H 3.547962 3.895543 4.137841 4.666401 3.848884 11 12 13 14 15 11 C 0.000000 12 C 1.315105 0.000000 13 H 1.070801 2.089381 0.000000 14 H 1.073487 2.093110 1.818329 0.000000 15 H 2.093117 1.073481 3.052140 2.455132 0.000000 16 H 2.089387 1.070804 2.447643 3.052145 1.818312 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): 4.0973013 2.8757088 1.9704519 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 217.5193923965 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= 6.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000263 0.000000 0.000052 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723546. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.639126354 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699675. 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= 4.61D-02 7.89D-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= 1.93D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.58D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.007323524 -0.002192788 0.002238989 2 6 -0.002465017 -0.000331737 0.000399295 3 1 -0.001022179 -0.000161840 0.000276999 4 1 -0.000424029 -0.000298015 0.000115597 5 1 -0.000270329 0.000059258 0.000024231 6 6 -0.002463297 0.000326822 0.000398248 7 6 -0.007322828 0.002176717 0.002235161 8 1 -0.000269781 -0.000059695 0.000024129 9 1 -0.001021735 0.000159703 0.000276599 10 1 -0.000424329 0.000296896 0.000115216 11 6 0.010031808 -0.000018472 -0.002686120 12 6 0.010031710 0.000039922 -0.002686353 13 1 0.000648057 -0.000006368 -0.000147830 14 1 0.000823824 -0.000004796 -0.000218182 15 1 0.000823220 0.000006571 -0.000217960 16 1 0.000648430 0.000007823 -0.000148019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010031808 RMS 0.002740687 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 = 0.000000199 at pt 68 Maximum DWI gradient std dev = 0.002094522 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.96858 # 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 -0.653564 -1.505267 0.582675 2 6 0 -1.299187 -0.735140 -0.276082 3 1 0 -0.655055 -2.574145 0.486272 4 1 0 -0.121723 -1.109914 1.423116 5 1 0 -1.833706 -1.197472 -1.086223 6 6 0 -1.300808 0.732330 -0.276652 7 6 0 -0.656994 1.504557 0.581577 8 1 0 -1.836276 1.192844 -1.087202 9 1 0 -0.660839 2.573352 0.484328 10 1 0 -0.124394 1.111048 1.422403 11 6 0 1.860632 0.659104 -0.319726 12 6 0 1.861289 -0.655784 -0.321146 13 1 0 1.542775 1.226221 -1.170736 14 1 0 2.195003 1.228390 0.526802 15 1 0 2.196307 -1.226578 0.524103 16 1 0 1.543932 -1.221385 -1.173356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321889 0.000000 3 H 1.073218 2.092375 0.000000 4 H 1.070280 2.100988 1.818266 0.000000 5 H 2.067050 1.075077 2.399414 3.038969 0.000000 6 C 2.482783 1.467471 3.454248 2.770076 2.159519 7 C 3.009827 2.482787 4.079816 2.798243 3.386321 8 H 3.386311 2.159514 4.249860 3.813671 2.390317 9 H 4.079812 3.454248 5.147501 3.839066 4.249866 10 H 2.798262 2.770090 3.839087 2.220964 3.813688 11 C 3.438025 3.454024 4.175190 3.177523 4.205060 12 C 2.804104 3.161793 3.265581 2.679742 3.812054 13 H 3.919105 3.567085 4.692431 3.867318 4.157169 14 H 3.948460 4.087718 4.752236 3.411490 4.971635 15 H 2.864064 3.619432 3.153987 2.488995 4.339931 16 H 2.827229 3.020739 3.069180 3.086826 3.378847 6 7 8 9 10 6 C 0.000000 7 C 1.321888 0.000000 8 H 1.075077 2.067050 0.000000 9 H 2.092370 1.073217 2.399409 0.000000 10 H 2.100992 1.070281 3.038972 1.818267 0.000000 11 C 3.162582 2.804564 3.813271 3.266293 2.679476 12 C 3.453650 3.438566 4.204314 4.175792 3.178772 13 H 3.021470 2.826139 3.380249 3.067559 3.084978 14 H 3.621092 2.865861 4.342521 3.156986 2.489070 15 H 4.087584 3.950156 4.971080 4.754402 3.414248 16 H 3.565617 3.918498 4.154724 4.691371 3.868012 11 12 13 14 15 11 C 0.000000 12 C 1.314889 0.000000 13 H 1.070922 2.089305 0.000000 14 H 1.073545 2.092963 1.818527 0.000000 15 H 2.092969 1.073540 3.052180 2.454970 0.000000 16 H 2.089312 1.070925 2.447607 3.052184 1.818511 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): 4.0811970 2.8252228 1.9445662 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 216.7845042449 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= 6.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000204 0.000000 0.000037 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640618708 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699611. 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= 4.61D-02 7.97D-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= 1.93D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.70D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006574544 -0.001811968 0.001950811 2 6 -0.002477367 -0.000269160 0.000414852 3 1 -0.000889652 -0.000129531 0.000232330 4 1 -0.000407938 -0.000253613 0.000115454 5 1 -0.000253051 0.000051332 0.000021416 6 6 -0.002475654 0.000264197 0.000413872 7 6 -0.006573755 0.001797569 0.001947666 8 1 -0.000252529 -0.000051751 0.000021300 9 1 -0.000889206 0.000127678 0.000231985 10 1 -0.000408231 0.000252560 0.000115161 11 6 0.009214976 -0.000004385 -0.002396170 12 6 0.009214592 0.000024052 -0.002396230 13 1 0.000605625 -0.000005498 -0.000132975 14 1 0.000780694 -0.000004206 -0.000203285 15 1 0.000780173 0.000005877 -0.000203083 16 1 0.000605867 0.000006847 -0.000133104 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214976 RMS 0.002495946 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 = 0.000000209 at pt 45 Maximum DWI gradient std dev = 0.001976837 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.23319 # 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 -0.667738 -1.508976 0.586832 2 6 0 -1.304826 -0.735685 -0.275148 3 1 0 -0.677478 -2.577946 0.491949 4 1 0 -0.132192 -1.115992 1.426278 5 1 0 -1.840317 -1.196222 -1.085726 6 6 0 -1.306443 0.732865 -0.275720 7 6 0 -0.671166 1.508235 0.585727 8 1 0 -1.842873 1.191583 -1.086708 9 1 0 -0.683252 2.577105 0.489996 10 1 0 -0.134871 1.117099 1.425558 11 6 0 1.880737 0.659047 -0.324862 12 6 0 1.881392 -0.655684 -0.326283 13 1 0 1.558358 1.226224 -1.174278 14 1 0 2.215416 1.228330 0.521614 15 1 0 2.216706 -1.226474 0.518920 16 1 0 1.559521 -1.221352 -1.176900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321691 0.000000 3 H 1.073217 2.091871 0.000000 4 H 1.070474 2.101083 1.818685 0.000000 5 H 2.066448 1.075120 2.398002 3.038797 0.000000 6 C 2.485516 1.468551 3.456353 2.773794 2.159284 7 C 3.017213 2.485520 4.087262 2.807772 3.387441 8 H 3.387432 2.159280 4.249665 3.816599 2.387807 9 H 4.087258 3.456353 5.155054 3.849579 4.249670 10 H 2.807789 2.773807 3.849598 2.233092 3.816615 11 C 3.467886 3.477867 4.205920 3.204550 4.226959 12 C 2.839005 3.187632 3.303394 2.708851 3.836672 13 H 3.941869 3.585435 4.716670 3.886750 4.174575 14 H 3.976138 4.109049 4.780946 3.438826 4.991089 15 H 2.899041 3.643159 3.194293 2.520482 4.362940 16 H 2.855549 3.041959 3.103154 3.106369 3.401153 6 7 8 9 10 6 C 0.000000 7 C 1.321691 0.000000 8 H 1.075120 2.066447 0.000000 9 H 2.091868 1.073216 2.397997 0.000000 10 H 2.101087 1.070476 3.038800 1.818686 0.000000 11 C 3.188413 2.839455 3.837874 3.304085 2.708590 12 C 3.477487 3.468409 4.226203 4.206499 3.205779 13 H 3.042679 2.854458 3.402535 3.101533 3.104526 14 H 3.644821 2.900830 4.365520 3.197260 2.520582 15 H 4.108898 3.977801 4.990514 4.783075 3.441546 16 H 3.583970 3.941252 4.172131 4.715597 3.887429 11 12 13 14 15 11 C 0.000000 12 C 1.314732 0.000000 13 H 1.071039 2.089264 0.000000 14 H 1.073599 2.092847 1.818730 0.000000 15 H 2.092853 1.073594 3.052223 2.454805 0.000000 16 H 2.089270 1.071042 2.447577 3.052227 1.818715 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): 4.0666835 2.7752801 1.9189870 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 216.0613515933 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= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000143 0.000000 0.000023 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641977001 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699531. 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= 4.61D-02 8.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.76D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005891757 -0.001475101 0.001697439 2 6 -0.002471309 -0.000218164 0.000419246 3 1 -0.000769399 -0.000102817 0.000194292 4 1 -0.000388588 -0.000211425 0.000112219 5 1 -0.000236897 0.000043227 0.000018846 6 6 -0.002469591 0.000213195 0.000418318 7 6 -0.005890870 0.001462210 0.001694893 8 1 -0.000236395 -0.000043626 0.000018715 9 1 -0.000768959 0.000101220 0.000193994 10 1 -0.000388868 0.000210439 0.000112007 11 6 0.008457780 0.000004900 -0.002133249 12 6 0.008457193 0.000013129 -0.002133159 13 1 0.000561772 -0.000004901 -0.000117783 14 1 0.000737214 -0.000003735 -0.000189053 15 1 0.000736761 0.000005306 -0.000188865 16 1 0.000561913 0.000006142 -0.000117860 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457780 RMS 0.002272672 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 = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.001846903 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.49780 # 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 -0.681687 -1.512270 0.590806 2 6 0 -1.310982 -0.736172 -0.274121 3 1 0 -0.698749 -2.581255 0.497174 4 1 0 -0.143121 -1.121505 1.429589 5 1 0 -1.847126 -1.195077 -1.085243 6 6 0 -1.312595 0.733339 -0.274696 7 6 0 -0.685113 1.511499 0.589696 8 1 0 -1.849668 1.190426 -1.086230 9 1 0 -0.704511 2.580369 0.495213 10 1 0 -0.145808 1.122584 1.428865 11 6 0 1.901008 0.659013 -0.329883 12 6 0 1.901662 -0.655607 -0.331303 13 1 0 1.574187 1.226228 -1.177716 14 1 0 2.236581 1.228270 0.516320 15 1 0 2.237857 -1.226369 0.513631 16 1 0 1.575354 -1.221321 -1.180340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321530 0.000000 3 H 1.073213 2.091425 0.000000 4 H 1.070657 2.101193 1.819063 0.000000 5 H 2.065915 1.075157 2.396728 3.038656 0.000000 6 C 2.487952 1.469513 3.458197 2.777176 2.159051 7 C 3.023772 2.487955 4.093823 2.816361 3.388399 8 H 3.388392 2.159047 4.249396 3.819250 2.385505 9 H 4.093819 3.458197 5.161627 3.859027 4.249400 10 H 2.816375 2.777188 3.859044 2.244091 3.819264 11 C 3.497493 3.502362 4.235811 3.231788 4.249321 12 C 2.873647 3.214163 3.340154 2.738419 3.861718 13 H 3.964343 3.604400 4.740087 3.906282 4.192452 14 H 4.004047 4.131469 4.809262 3.466769 5.011415 15 H 2.934524 3.668121 3.234137 2.553240 4.386852 16 H 2.883720 3.063909 3.136083 3.126476 3.423902 6 7 8 9 10 6 C 0.000000 7 C 1.321530 0.000000 8 H 1.075157 2.065914 0.000000 9 H 2.091421 1.073213 2.396723 0.000000 10 H 2.101196 1.070659 3.038658 1.819064 0.000000 11 C 3.214937 2.874087 3.862904 3.340827 2.738165 12 C 3.501974 3.497998 4.248556 4.236367 3.232999 13 H 3.064620 2.882631 3.425264 3.134462 3.124642 14 H 3.669784 2.936306 4.389422 3.237073 2.553367 15 H 4.131299 4.005678 5.010820 4.811354 3.469451 16 H 3.602934 3.963715 4.190006 4.738998 3.906947 11 12 13 14 15 11 C 0.000000 12 C 1.314621 0.000000 13 H 1.071152 2.089248 0.000000 14 H 1.073648 2.092756 1.818936 0.000000 15 H 2.092761 1.073643 3.052269 2.454640 0.000000 16 H 2.089255 1.071155 2.447551 3.052273 1.818921 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): 4.0537527 2.7259447 1.8937393 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 215.3508691705 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= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000082 0.000000 0.000010 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723260. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.643213078 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699299. 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= 4.61D-02 8.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 5.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.78D-07. 26 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= 3.75D-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 -0.005273758 -0.001181891 0.001475894 2 6 -0.002446525 -0.000176531 0.000414094 3 1 -0.000662672 -0.000080880 0.000162712 4 1 -0.000366650 -0.000172589 0.000106514 5 1 -0.000222367 0.000035382 0.000016918 6 6 -0.002444796 0.000171596 0.000413204 7 6 -0.005272784 0.001170357 0.001473866 8 1 -0.000221880 -0.000035763 0.000016773 9 1 -0.000662240 0.000079509 0.000162454 10 1 -0.000366917 0.000171672 0.000106375 11 6 0.007758621 0.000010838 -0.001896148 12 6 0.007757893 0.000005689 -0.001895933 13 1 0.000517684 -0.000004519 -0.000102624 14 1 0.000694520 -0.000003400 -0.000175809 15 1 0.000694124 0.000004876 -0.000175631 16 1 0.000517748 0.000005654 -0.000102659 ------------------------------------------------------------------- Cartesian Forces: Max 0.007758621 RMS 0.002069862 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= -0.0000000256 Current lowest Hessian eigenvalue = 0.0000009103 Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000206 at pt 45 Maximum DWI gradient std dev = 0.001716339 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.76241 # 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 -0.695397 -1.515149 0.594603 2 6 0 -1.317651 -0.736607 -0.273017 3 1 0 -0.718858 -2.584096 0.501998 4 1 0 -0.154417 -1.126397 1.432985 5 1 0 -1.854162 -1.194057 -1.084759 6 6 0 -1.319259 0.733761 -0.273594 7 6 0 -0.698820 1.514348 0.593488 8 1 0 -1.856688 1.189395 -1.085751 9 1 0 -0.724607 2.583167 0.500029 10 1 0 -0.157111 1.127448 1.432257 11 6 0 1.921432 0.658998 -0.334782 12 6 0 1.922084 -0.655548 -0.336201 13 1 0 1.590156 1.226234 -1.181007 14 1 0 2.258479 1.228211 0.510921 15 1 0 2.259743 -1.226263 0.508239 16 1 0 1.591325 -1.221291 -1.183631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321397 0.000000 3 H 1.073207 2.091032 0.000000 4 H 1.070828 2.101307 1.819400 0.000000 5 H 2.065452 1.075189 2.395605 3.038544 0.000000 6 C 2.490094 1.470369 3.459798 2.780190 2.158841 7 C 3.029499 2.490097 4.099514 2.823945 3.389216 8 H 3.389210 2.158838 4.249098 3.821603 2.383454 9 H 4.099511 3.459798 5.167266 3.867349 4.249102 10 H 2.823958 2.780201 3.867364 2.253847 3.821616 11 C 3.526821 3.527490 4.264855 3.259108 4.272165 12 C 2.908009 3.241364 3.375862 2.768315 3.887205 13 H 3.986443 3.623883 4.762632 3.925731 4.210748 14 H 4.032172 4.154970 4.837179 3.495203 5.032633 15 H 2.970483 3.694302 3.273501 2.587140 4.411677 16 H 2.911626 3.086466 3.167890 3.146950 3.447013 6 7 8 9 10 6 C 0.000000 7 C 1.321397 0.000000 8 H 1.075189 2.065452 0.000000 9 H 2.091029 1.073207 2.395600 0.000000 10 H 2.101311 1.070829 3.038546 1.819400 0.000000 11 C 3.242131 2.908441 3.888376 3.376516 2.768070 12 C 3.527095 3.527309 4.271388 4.265387 3.260302 13 H 3.087170 2.910542 3.448356 3.166272 3.145131 14 H 3.695964 2.972257 4.414234 3.276405 2.587294 15 H 4.154781 4.033772 5.032018 4.839232 3.497849 16 H 3.622415 3.985804 4.208298 4.761528 3.926382 11 12 13 14 15 11 C 0.000000 12 C 1.314547 0.000000 13 H 1.071260 2.089253 0.000000 14 H 1.073693 2.092684 1.819143 0.000000 15 H 2.092689 1.073689 3.052317 2.454476 0.000000 16 H 2.089259 1.071263 2.447526 3.052321 1.819129 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): 4.0423757 2.6772859 1.8688462 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 214.6538633336 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= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000023 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723178. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.644338328 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699197. 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= 4.61D-02 8.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 5.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.76D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.34D-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 -0.004717965 -0.000931179 0.001282829 2 6 -0.002403779 -0.000142564 0.000401526 3 1 -0.000569677 -0.000062960 0.000136979 4 1 -0.000342848 -0.000137908 0.000098961 5 1 -0.000209603 0.000028136 0.000015777 6 6 -0.002402036 0.000137703 0.000400666 7 6 -0.004716926 0.000920857 0.001281245 8 1 -0.000209127 -0.000028500 0.000015616 9 1 -0.000569256 0.000061785 0.000136753 10 1 -0.000343103 0.000137059 0.000098888 11 6 0.007115134 0.000014511 -0.001683346 12 6 0.007114313 0.000000641 -0.001683029 13 1 0.000474232 -0.000004320 -0.000087744 14 1 0.000653375 -0.000003212 -0.000163773 15 1 0.000653028 0.000004599 -0.000163602 16 1 0.000474239 0.000005352 -0.000087745 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115134 RMS 0.001886207 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 = 0.000000197 at pt 45 Maximum DWI gradient std dev = 0.001598599 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.02703 # 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 -0.708861 -1.517620 0.598226 2 6 0 -1.324815 -0.736996 -0.271848 3 1 0 -0.737837 -2.586498 0.506478 4 1 0 -0.165977 -1.130640 1.436398 5 1 0 -1.861460 -1.193177 -1.084250 6 6 0 -1.326417 0.734135 -0.272428 7 6 0 -0.712281 1.516790 0.597106 8 1 0 -1.863969 1.188502 -1.085248 9 1 0 -0.743573 2.585527 0.504501 10 1 0 -0.168680 1.131663 1.435669 11 6 0 1.941991 0.658997 -0.339553 12 6 0 1.942639 -0.655504 -0.340971 13 1 0 1.606157 1.226240 -1.184107 14 1 0 2.281101 1.228154 0.505415 15 1 0 2.282352 -1.226157 0.502739 16 1 0 1.607327 -1.221261 -1.186730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321288 0.000000 3 H 1.073199 2.090691 0.000000 4 H 1.070985 2.101420 1.819696 0.000000 5 H 2.065060 1.075214 2.394638 3.038461 0.000000 6 C 2.491950 1.471133 3.461174 2.782822 2.158671 7 C 3.034412 2.491953 4.104368 2.830503 3.389910 8 H 3.389904 2.158668 4.248810 3.823649 2.381680 9 H 4.104365 3.461174 5.172029 3.874526 4.248813 10 H 2.830514 2.782832 3.874539 2.262305 3.823661 11 C 3.555856 3.553224 4.293074 3.286386 4.295505 12 C 2.942073 3.269201 3.410551 2.798403 3.913149 13 H 4.008091 3.643777 4.784282 3.944920 4.229411 14 H 4.060512 4.179543 4.864725 3.524036 5.054769 15 H 3.006896 3.721681 3.312413 2.622052 4.437432 16 H 2.939154 3.109497 3.198534 3.167590 3.470414 6 7 8 9 10 6 C 0.000000 7 C 1.321288 0.000000 8 H 1.075214 2.065060 0.000000 9 H 2.090689 1.073199 2.394634 0.000000 10 H 2.101423 1.070987 3.038463 1.819697 0.000000 11 C 3.269961 2.942499 3.914302 3.411187 2.798171 12 C 3.552819 3.556326 4.294714 4.293582 3.287565 13 H 3.110196 2.938077 3.471739 3.196919 3.165789 14 H 3.723343 3.008663 4.439976 3.315285 2.622234 15 H 4.179336 4.062080 5.054132 4.866741 3.526647 16 H 3.642304 4.007440 4.226955 4.783161 3.945559 11 12 13 14 15 11 C 0.000000 12 C 1.314502 0.000000 13 H 1.071364 2.089272 0.000000 14 H 1.073734 2.092627 1.819351 0.000000 15 H 2.092632 1.073730 3.052366 2.454313 0.000000 16 H 2.089278 1.071366 2.447502 3.052370 1.819337 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): 4.0325002 2.6293733 1.8443263 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 213.9709499515 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= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000032 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.645363432 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699037. 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 8.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 5.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 -0.004220751 -0.000720913 0.001114743 2 6 -0.002344767 -0.000114922 0.000383865 3 1 -0.000489822 -0.000048409 0.000116209 4 1 -0.000317928 -0.000107841 0.000090172 5 1 -0.000198494 0.000021715 0.000015384 6 6 -0.002343013 0.000110170 0.000383024 7 6 -0.004219675 0.000711672 0.001113534 8 1 -0.000198025 -0.000022063 0.000015209 9 1 -0.000489413 0.000047402 0.000116010 10 1 -0.000318176 0.000107060 0.000090157 11 6 0.006524344 0.000016725 -0.001493075 12 6 0.006523466 -0.000002833 -0.001492682 13 1 0.000432047 -0.000004288 -0.000073287 14 1 0.000614251 -0.000003180 -0.000153084 15 1 0.000613945 0.000004485 -0.000152918 16 1 0.000432011 0.000005220 -0.000073260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524344 RMS 0.001720189 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 = 0.000000184 at pt 45 Maximum DWI gradient std dev = 0.001507712 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.29164 # 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 -0.722074 -1.519702 0.601678 2 6 0 -1.332449 -0.737344 -0.270628 3 1 0 -0.755752 -2.588495 0.510670 4 1 0 -0.177702 -1.134235 1.439766 5 1 0 -1.869058 -1.192440 -1.083690 6 6 0 -1.334046 0.734468 -0.271210 7 6 0 -0.725491 1.518843 0.600554 8 1 0 -1.871548 1.187751 -1.084694 9 1 0 -0.761472 2.587487 0.508685 10 1 0 -0.180414 1.135229 1.439038 11 6 0 1.962664 0.659008 -0.344191 12 6 0 1.963310 -0.655471 -0.345608 13 1 0 1.622085 1.226245 -1.186971 14 1 0 2.304444 1.228097 0.499793 15 1 0 2.305682 -1.226052 0.497123 16 1 0 1.623253 -1.221231 -1.189594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321196 0.000000 3 H 1.073189 2.090399 0.000000 4 H 1.071130 2.101526 1.819955 0.000000 5 H 2.064736 1.075235 2.393826 3.038404 0.000000 6 C 2.493537 1.471813 3.462347 2.785071 2.158549 7 C 3.038547 2.493539 4.108433 2.836048 3.390498 8 H 3.390493 2.158546 4.248555 3.825393 2.380192 9 H 4.108431 3.462347 5.175986 3.880581 4.248558 10 H 2.836059 2.785080 3.880593 2.269466 3.825403 11 C 3.584587 3.579523 4.320515 3.313516 4.319353 12 C 2.975825 3.297628 3.444284 2.828552 3.939561 13 H 4.029215 3.663965 4.805032 3.963691 4.248385 14 H 4.089082 4.205175 4.891962 3.553197 5.077847 15 H 3.043759 3.750237 3.350942 2.657857 4.464140 16 H 2.966192 3.132862 3.227998 3.188187 3.494035 6 7 8 9 10 6 C 0.000000 7 C 1.321196 0.000000 8 H 1.075235 2.064735 0.000000 9 H 2.090396 1.073189 2.393823 0.000000 10 H 2.101529 1.071131 3.038406 1.819955 0.000000 11 C 3.298381 2.976245 3.940697 3.444902 2.828335 12 C 3.579109 3.585040 4.318547 4.320998 3.314682 13 H 3.133556 2.965126 3.495341 3.226387 3.186410 14 H 3.751896 3.045519 4.466669 3.353783 2.658068 15 H 4.204949 4.090618 5.077188 4.893940 3.555774 16 H 3.662486 4.028552 4.245919 4.803894 3.964319 11 12 13 14 15 11 C 0.000000 12 C 1.314480 0.000000 13 H 1.071462 2.089302 0.000000 14 H 1.073772 2.092583 1.819558 0.000000 15 H 2.092587 1.073767 3.052415 2.454151 0.000000 16 H 2.089307 1.071464 2.447478 3.052418 1.819545 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): 4.0240512 2.5822733 1.8201921 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 213.3025108158 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= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000083 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646298205 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699037. 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 8.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 5.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.70D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.003777663 -0.000548202 0.000968196 2 6 -0.002271856 -0.000092510 0.000363308 3 1 -0.000421979 -0.000036695 0.000099424 4 1 -0.000292606 -0.000082530 0.000080706 5 1 -0.000188781 0.000016239 0.000015600 6 6 -0.002270091 0.000087899 0.000362479 7 6 -0.003776582 0.000539922 0.000967301 8 1 -0.000188316 -0.000016572 0.000015411 9 1 -0.000421583 0.000035830 0.000099246 10 1 -0.000292851 0.000081814 0.000080741 11 6 0.005982819 0.000018080 -0.001323404 12 6 0.005981909 -0.000005339 -0.001322956 13 1 0.000391564 -0.000004421 -0.000059307 14 1 0.000577395 -0.000003318 -0.000143823 15 1 0.000577123 0.000004545 -0.000143663 16 1 0.000391498 0.000005259 -0.000059259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982819 RMS 0.001570176 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 = 0.000000170 at pt 45 Maximum DWI gradient std dev = 0.001459227 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.55625 # 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 -0.735035 -1.521424 0.604959 2 6 0 -1.340526 -0.737656 -0.269364 3 1 0 -0.772688 -2.590129 0.514617 4 1 0 -0.189493 -1.137208 1.443030 5 1 0 -1.876989 -1.191843 -1.083050 6 6 0 -1.342116 0.734763 -0.269950 7 6 0 -0.738448 1.520536 0.603834 8 1 0 -1.879459 1.187140 -1.084063 9 1 0 -0.778392 2.589084 0.512626 10 1 0 -0.192216 1.138174 1.442305 11 6 0 1.983432 0.659028 -0.348694 12 6 0 1.984074 -0.655447 -0.350109 13 1 0 1.637831 1.226249 -1.189556 14 1 0 2.328514 1.228043 0.494040 15 1 0 2.329740 -1.225946 0.491376 16 1 0 1.638997 -1.221201 -1.192176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321118 0.000000 3 H 1.073178 2.090149 0.000000 4 H 1.071261 2.101622 1.820177 0.000000 5 H 2.064475 1.075250 2.393162 3.038372 0.000000 6 C 2.494873 1.472420 3.463337 2.786955 2.158479 7 C 3.041962 2.494875 4.111776 2.840635 3.390995 8 H 3.390991 2.158477 4.248350 3.826850 2.378984 9 H 4.111774 3.463337 5.179217 3.885577 4.248353 10 H 2.840644 2.786963 3.885588 2.275384 3.826859 11 C 3.613017 3.606343 4.347243 3.340411 4.343714 12 C 3.009257 3.326596 3.477137 2.858643 3.966451 13 H 4.049751 3.684329 4.824889 3.981904 4.267607 14 H 4.117912 4.231856 4.918975 3.582647 5.101893 15 H 3.081080 3.779948 3.389188 2.694450 4.491831 16 H 2.992634 3.156414 3.256275 3.208542 3.517801 6 7 8 9 10 6 C 0.000000 7 C 1.321118 0.000000 8 H 1.075250 2.064474 0.000000 9 H 2.090147 1.073177 2.393159 0.000000 10 H 2.101625 1.071263 3.038374 1.820177 0.000000 11 C 3.327342 3.009673 3.967568 3.477737 2.858444 12 C 3.605919 3.613451 4.342891 4.347702 3.341565 13 H 3.157106 2.991580 3.519089 3.254669 3.206792 14 H 3.781604 3.082833 4.494343 3.391997 2.694692 15 H 4.231610 4.119416 5.101210 4.920914 3.585191 16 H 3.682843 4.049075 4.265129 4.823732 3.982521 11 12 13 14 15 11 C 0.000000 12 C 1.314476 0.000000 13 H 1.071554 2.089339 0.000000 14 H 1.073806 2.092548 1.819764 0.000000 15 H 2.092552 1.073802 3.052463 2.453991 0.000000 16 H 2.089344 1.071556 2.447452 3.052466 1.819751 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): 4.0169333 2.5360452 1.7964496 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 212.6486806097 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= 6.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000129 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722946. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647151518 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698877. 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 8.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 6.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 5.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.66D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.37D-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 -0.003383719 -0.000409440 0.000839995 2 6 -0.002187776 -0.000074412 0.000341695 3 1 -0.000364728 -0.000027383 0.000085691 4 1 -0.000267505 -0.000061836 0.000071036 5 1 -0.000180156 0.000011735 0.000016245 6 6 -0.002186000 0.000069967 0.000340868 7 6 -0.003382666 0.000402013 0.000839361 8 1 -0.000179691 -0.000012055 0.000016043 9 1 -0.000364344 0.000026638 0.000085530 10 1 -0.000267754 0.000061182 0.000071116 11 6 0.005486843 0.000019021 -0.001172319 12 6 0.005485922 -0.000007335 -0.001171837 13 1 0.000353070 -0.000004727 -0.000045787 14 1 0.000542882 -0.000003644 -0.000136035 15 1 0.000542639 0.000004800 -0.000135879 16 1 0.000352983 0.000005477 -0.000045723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486843 RMS 0.001434518 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 = 0.000000154 at pt 45 Maximum DWI gradient std dev = 0.001473040 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.82087 # 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 -0.747747 -1.522820 0.608072 2 6 0 -1.349010 -0.737935 -0.268064 3 1 0 -0.788741 -2.591443 0.518353 4 1 0 -0.201263 -1.139611 1.446142 5 1 0 -1.885283 -1.191376 -1.082305 6 6 0 -1.350594 0.735026 -0.268653 7 6 0 -0.751155 1.521905 0.606944 8 1 0 -1.887731 1.186659 -1.083328 9 1 0 -0.794428 2.590364 0.516354 10 1 0 -0.203997 1.140548 1.445421 11 6 0 2.004275 0.659056 -0.353057 12 6 0 2.004914 -0.655429 -0.354469 13 1 0 1.653290 1.226252 -1.191813 14 1 0 2.353328 1.227990 0.488135 15 1 0 2.354542 -1.225840 0.485477 16 1 0 1.654452 -1.221169 -1.194430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321051 0.000000 3 H 1.073165 2.089939 0.000000 4 H 1.071380 2.101706 1.820367 0.000000 5 H 2.064271 1.075260 2.392634 3.038362 0.000000 6 C 2.495985 1.472962 3.464166 2.788502 2.158459 7 C 3.044728 2.495986 4.114473 2.844345 3.391416 8 H 3.391412 2.158457 4.248201 3.828044 2.378037 9 H 4.114471 3.464166 5.181810 3.889609 4.248204 10 H 2.844354 2.788509 3.889618 2.280160 3.828053 11 C 3.641150 3.633639 4.373332 3.367004 4.368588 12 C 3.042366 3.356051 3.509198 2.888572 3.993822 13 H 4.069639 3.704747 4.843860 3.999435 4.287006 14 H 4.147048 4.259578 4.945864 3.612374 5.126932 15 H 3.118882 3.810797 3.427270 2.731749 4.520536 16 H 3.018371 3.180009 3.283362 3.228459 3.541636 6 7 8 9 10 6 C 0.000000 7 C 1.321051 0.000000 8 H 1.075260 2.064271 0.000000 9 H 2.089937 1.073165 2.392631 0.000000 10 H 2.101709 1.071382 3.038364 1.820368 0.000000 11 C 3.356790 3.042779 3.994918 3.509781 2.888395 12 C 3.633203 3.641568 4.367746 4.373765 3.368149 13 H 3.180699 3.017332 3.542903 3.281761 3.226742 14 H 3.812450 3.120627 4.523028 3.430047 2.732024 15 H 4.259312 4.148519 5.126225 4.947765 3.614887 16 H 3.703251 4.068950 4.284512 4.842683 4.000045 11 12 13 14 15 11 C 0.000000 12 C 1.314486 0.000000 13 H 1.071641 2.089380 0.000000 14 H 1.073838 2.092521 1.819967 0.000000 15 H 2.092524 1.073834 3.052510 2.453832 0.000000 16 H 2.089385 1.071643 2.447423 3.052512 1.819955 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): 4.0110370 2.4907388 1.7730984 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 212.0093674324 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= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000170 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647931294 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698839. 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 8.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 6.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-12 2.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.003033712 -0.000300502 0.000727321 2 6 -0.002095341 -0.000059850 0.000320370 3 1 -0.000316559 -0.000020099 0.000074217 4 1 -0.000243119 -0.000045403 0.000061524 5 1 -0.000172323 0.000008161 0.000017149 6 6 -0.002093553 0.000055591 0.000319538 7 6 -0.003032718 0.000293830 0.000726902 8 1 -0.000171855 -0.000008469 0.000016933 9 1 -0.000316188 0.000019455 0.000074069 10 1 -0.000243378 0.000044808 0.000061644 11 6 0.005032590 0.000019888 -0.001037804 12 6 0.005031671 -0.000009167 -0.001037307 13 1 0.000316738 -0.000005228 -0.000032648 14 1 0.000510664 -0.000004184 -0.000129743 15 1 0.000510446 0.000005273 -0.000129591 16 1 0.000316636 0.000005896 -0.000032572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032590 RMS 0.001311627 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.001577130 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.08548 # 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 -0.760214 -1.523934 0.611013 2 6 0 -1.357871 -0.738187 -0.266730 3 1 0 -0.804010 -2.592482 0.521897 4 1 0 -0.212932 -1.141508 1.449058 5 1 0 -1.893964 -1.191027 -1.081431 6 6 0 -1.359447 0.735259 -0.267322 7 6 0 -0.763618 1.522991 0.609883 8 1 0 -1.896387 1.186294 -1.082467 9 1 0 -0.809678 2.591370 0.519890 10 1 0 -0.215680 1.142416 1.448344 11 6 0 2.025176 0.659088 -0.357277 12 6 0 2.025811 -0.655418 -0.358688 13 1 0 1.668355 1.226253 -1.193695 14 1 0 2.378910 1.227938 0.482051 15 1 0 2.380113 -1.225734 0.479401 16 1 0 1.669513 -1.221137 -1.196308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320993 0.000000 3 H 1.073152 2.089761 0.000000 4 H 1.071488 2.101780 1.820529 0.000000 5 H 2.064118 1.075267 2.392224 3.038371 0.000000 6 C 2.496899 1.473447 3.464857 2.789751 2.158486 7 C 3.046927 2.496900 4.116611 2.847283 3.391772 8 H 3.391768 2.158484 4.248107 3.829007 2.377322 9 H 4.116609 3.464857 5.183855 3.892792 4.248109 10 H 2.847290 2.789758 3.892801 2.283926 3.829015 11 C 3.669001 3.661363 4.398857 3.393246 4.393971 12 C 3.075154 3.385942 3.540555 2.918252 4.021675 13 H 4.088819 3.725095 4.861952 4.016177 4.306502 14 H 4.176546 4.288340 4.972744 3.642393 5.152992 15 H 3.157198 3.842777 3.465320 2.769695 4.550289 16 H 3.043299 3.203500 3.309250 3.247754 3.565456 6 7 8 9 10 6 C 0.000000 7 C 1.320993 0.000000 8 H 1.075266 2.064117 0.000000 9 H 2.089760 1.073151 2.392222 0.000000 10 H 2.101783 1.071490 3.038372 1.820529 0.000000 11 C 3.386674 3.075565 4.022748 3.541120 2.918101 12 C 3.660914 3.669401 4.393107 4.399264 3.394385 13 H 3.204189 3.042276 3.566702 3.307653 3.246073 14 H 3.844425 3.158937 4.552760 3.468065 2.770007 15 H 4.288053 4.177985 5.152258 4.974604 3.644877 16 H 3.723587 4.088116 4.303990 4.860754 4.016780 11 12 13 14 15 11 C 0.000000 12 C 1.314506 0.000000 13 H 1.071723 2.089424 0.000000 14 H 1.073867 2.092499 1.820169 0.000000 15 H 2.092502 1.073864 3.052554 2.453674 0.000000 16 H 2.089429 1.071725 2.447391 3.052557 1.820157 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): 4.0062448 2.4463940 1.7501332 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 211.3843019322 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= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000205 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722860. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.648644553 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698759. 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 8.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.002722489 -0.000216983 0.000627785 2 6 -0.001997228 -0.000048168 0.000300170 3 1 -0.000276016 -0.000014515 0.000064395 4 1 -0.000219798 -0.000032726 0.000052417 5 1 -0.000165046 0.000005424 0.000018175 6 6 -0.001995424 0.000044109 0.000299322 7 6 -0.002721583 0.000210983 0.000627544 8 1 -0.000164571 -0.000005720 0.000017943 9 1 -0.000275656 0.000013955 0.000064255 10 1 -0.000220073 0.000032187 0.000052572 11 6 0.004616282 0.000020950 -0.000917922 12 6 0.004615374 -0.000011113 -0.000917425 13 1 0.000282660 -0.000005957 -0.000019761 14 1 0.000480609 -0.000004974 -0.000124972 15 1 0.000480411 0.000006000 -0.000124823 16 1 0.000282548 0.000006547 -0.000019676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616282 RMS 0.001200030 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 = 0.000000124 at pt 45 Maximum DWI gradient std dev = 0.001806936 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.35010 # 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 -0.772443 -1.524807 0.613779 2 6 0 -1.367075 -0.738414 -0.265362 3 1 0 -0.818589 -2.593291 0.525254 4 1 0 -0.224433 -1.142973 1.451743 5 1 0 -1.903050 -1.190777 -1.080409 6 6 0 -1.368642 0.735468 -0.265958 7 6 0 -0.775843 1.523837 0.612649 8 1 0 -1.905447 1.186027 -1.081459 9 1 0 -0.824237 2.592148 0.523240 10 1 0 -0.227197 1.143854 1.451040 11 6 0 2.046118 0.659125 -0.361353 12 6 0 2.046748 -0.655410 -0.362761 13 1 0 1.682922 1.226251 -1.195147 14 1 0 2.405298 1.227888 0.475755 15 1 0 2.406489 -1.225628 0.473111 16 1 0 1.684074 -1.221103 -1.197756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320942 0.000000 3 H 1.073138 2.089611 0.000000 4 H 1.071586 2.101844 1.820666 0.000000 5 H 2.064006 1.075269 2.391915 3.038394 0.000000 6 C 2.497645 1.473883 3.465430 2.790744 2.158551 7 C 3.048646 2.497646 4.118277 2.849563 3.392075 8 H 3.392071 2.158549 4.248062 3.829773 2.376806 9 H 4.118275 3.465431 5.185442 3.895255 4.248064 10 H 2.849570 2.790751 3.895263 2.286829 3.829781 11 C 3.696582 3.689473 4.423892 3.419105 4.419854 12 C 3.107623 3.416221 3.571290 2.947611 4.050006 13 H 4.107230 3.745249 4.879163 4.032028 4.326012 14 H 4.206473 4.318147 4.999730 3.672741 5.180102 15 H 3.196076 3.875887 3.503476 2.808256 4.581131 16 H 3.067307 3.226741 3.333915 3.266244 3.589171 6 7 8 9 10 6 C 0.000000 7 C 1.320942 0.000000 8 H 1.075269 2.064006 0.000000 9 H 2.089610 1.073137 2.391913 0.000000 10 H 2.101846 1.071587 3.038396 1.820666 0.000000 11 C 3.416945 3.108033 4.051054 3.571837 2.947488 12 C 3.689011 3.696967 4.418966 4.424272 3.420241 13 H 3.227429 3.066302 3.590394 3.332323 3.264605 14 H 3.877530 3.197809 4.583578 3.506188 2.808607 15 H 4.317839 4.207881 5.179340 5.001551 3.675199 16 H 3.743727 4.106513 4.323478 4.877943 4.032629 11 12 13 14 15 11 C 0.000000 12 C 1.314535 0.000000 13 H 1.071800 2.089469 0.000000 14 H 1.073896 2.092481 1.820369 0.000000 15 H 2.092484 1.073892 3.052596 2.453518 0.000000 16 H 2.089474 1.071801 2.447355 3.052599 1.820357 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): 4.0024400 2.4030408 1.7275456 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 210.7731050600 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= 6.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000236 0.000000 -0.000027 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.649297494 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698721. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 5.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.86D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.002445172 -0.000154457 0.000539425 2 6 -0.001895847 -0.000038813 0.000281485 3 1 -0.000241778 -0.000010325 0.000055796 4 1 -0.000197758 -0.000023223 0.000043858 5 1 -0.000158156 0.000003405 0.000019225 6 6 -0.001894020 0.000034962 0.000280612 7 6 -0.002444378 0.000149055 0.000539331 8 1 -0.000157671 -0.000003688 0.000018976 9 1 -0.000241430 0.000009836 0.000055661 10 1 -0.000198055 0.000022735 0.000044048 11 6 0.004234323 0.000022438 -0.000810861 12 6 0.004233433 -0.000013412 -0.000810378 13 1 0.000250879 -0.000006959 -0.000006948 14 1 0.000452526 -0.000006059 -0.000121760 15 1 0.000452346 0.000007029 -0.000121614 16 1 0.000250760 0.000007477 -0.000006856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234323 RMS 0.001098413 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 = 0.000000110 at pt 45 Maximum DWI gradient std dev = 0.002207160 at pt 17 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.61472 # 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 -0.784438 -1.525482 0.616365 2 6 0 -1.376594 -0.738620 -0.263958 3 1 0 -0.832563 -2.593912 0.528423 4 1 0 -0.235705 -1.144084 1.454167 5 1 0 -1.912557 -1.190609 -1.079222 6 6 0 -1.378151 0.735654 -0.264559 7 6 0 -0.787835 1.524486 0.615235 8 1 0 -1.914924 1.185842 -1.080287 9 1 0 -0.838190 2.592740 0.526401 10 1 0 -0.238488 1.144937 1.453476 11 6 0 2.067086 0.659164 -0.365280 12 6 0 2.067712 -0.655405 -0.366685 13 1 0 1.696880 1.226245 -1.196109 14 1 0 2.432536 1.227840 0.469205 15 1 0 2.433715 -1.225522 0.466568 16 1 0 1.698026 -1.221066 -1.198714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320896 0.000000 3 H 1.073123 2.089485 0.000000 4 H 1.071674 2.101900 1.820781 0.000000 5 H 2.063930 1.075270 2.391688 3.038430 0.000000 6 C 2.498251 1.474276 3.465906 2.791527 2.158647 7 C 3.049970 2.498253 4.119556 2.851302 3.392333 8 H 3.392330 2.158645 4.248059 3.830377 2.376453 9 H 4.119555 3.465906 5.186656 3.897126 4.248060 10 H 2.851307 2.791533 3.897133 2.289023 3.830384 11 C 3.723909 3.717930 4.448503 3.444553 4.446227 12 C 3.139775 3.446842 3.601475 2.976583 4.078811 13 H 4.124803 3.765082 4.895477 4.046889 4.345444 14 H 4.236905 4.349019 5.026944 3.703470 5.208297 15 H 3.235572 3.910140 3.541876 2.847418 4.613108 16 H 3.090276 3.249586 3.357318 3.283751 3.612688 6 7 8 9 10 6 C 0.000000 7 C 1.320896 0.000000 8 H 1.075270 2.063929 0.000000 9 H 2.089484 1.073123 2.391686 0.000000 10 H 2.101902 1.071676 3.038432 1.820781 0.000000 11 C 3.447558 3.140186 4.079832 3.602005 2.976495 12 C 3.717452 3.724277 4.445313 4.448855 3.445690 13 H 3.250274 3.089291 3.613886 3.355730 3.282158 14 H 3.911777 3.237300 4.615528 3.544555 2.847812 15 H 4.348688 4.238281 5.207504 5.028724 3.705905 16 H 3.763544 4.124072 4.342884 4.894234 4.047489 11 12 13 14 15 11 C 0.000000 12 C 1.314570 0.000000 13 H 1.071872 2.089514 0.000000 14 H 1.073923 2.092467 1.820567 0.000000 15 H 2.092470 1.073920 3.052636 2.453363 0.000000 16 H 2.089518 1.071874 2.447313 3.052638 1.820556 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): 3.9995134 2.3607005 1.7053262 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 210.1753627152 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= 6.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000263 0.000000 -0.000028 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722610. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.649895594 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698445. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 7.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 5.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.99D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.002197310 -0.000108709 0.000460650 2 6 -0.001793267 -0.000031329 0.000264383 3 1 -0.000212703 -0.000007252 0.000048142 4 1 -0.000177104 -0.000016293 0.000035911 5 1 -0.000151552 0.000001972 0.000020242 6 6 -0.001791408 0.000027688 0.000263473 7 6 -0.002196650 0.000103843 0.000460681 8 1 -0.000151052 -0.000002243 0.000019973 9 1 -0.000212364 0.000006824 0.000048009 10 1 -0.000177430 0.000015852 0.000036134 11 6 0.003883393 0.000024570 -0.000714980 12 6 0.003882527 -0.000016291 -0.000714524 13 1 0.000221412 -0.000008296 0.000006012 14 1 0.000426192 -0.000007501 -0.000120179 15 1 0.000426027 0.000008419 -0.000120037 16 1 0.000221290 0.000008746 0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883393 RMS 0.001005628 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 = 0.000000098 at pt 45 Maximum DWI gradient std dev = 0.002867510 at pt 17 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.87934 # 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 -0.796204 -1.525999 0.618765 2 6 0 -1.386402 -0.738808 -0.262517 3 1 0 -0.846005 -2.594386 0.531396 4 1 0 -0.246695 -1.144912 1.456302 5 1 0 -1.922499 -1.190506 -1.077851 6 6 0 -1.387949 0.735822 -0.263124 7 6 0 -0.799598 1.524977 0.617635 8 1 0 -1.924831 1.185722 -1.078936 9 1 0 -0.851610 2.593184 0.529365 10 1 0 -0.249501 1.145738 1.455627 11 6 0 2.088067 0.659207 -0.369054 12 6 0 2.088688 -0.655402 -0.370457 13 1 0 1.710116 1.226236 -1.196513 14 1 0 2.460682 1.227792 0.462351 15 1 0 2.461849 -1.225415 0.459722 16 1 0 1.711254 -1.221028 -1.199113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320856 0.000000 3 H 1.073109 2.089376 0.000000 4 H 1.071754 2.101949 1.820878 0.000000 5 H 2.063880 1.075268 2.391525 3.038475 0.000000 6 C 2.498745 1.474631 3.466302 2.792140 2.158765 7 C 3.050978 2.498746 4.120527 2.852608 3.392555 8 H 3.392553 2.158764 4.248087 3.830852 2.376229 9 H 4.120526 3.466302 5.187573 3.898525 4.248089 10 H 2.852613 2.792145 3.898531 2.290652 3.830858 11 C 3.750990 3.746695 4.472745 3.469565 4.473082 12 C 3.171608 3.477766 3.631173 3.005109 4.108085 13 H 4.141457 3.784464 4.910862 4.060650 4.364700 14 H 4.267920 4.380982 5.054502 3.734643 5.237620 15 H 3.275753 3.945561 3.580659 2.887190 4.646274 16 H 3.112079 3.271883 3.379401 3.300089 3.635904 6 7 8 9 10 6 C 0.000000 7 C 1.320855 0.000000 8 H 1.075268 2.063879 0.000000 9 H 2.089376 1.073109 2.391523 0.000000 10 H 2.101951 1.071756 3.038476 1.820878 0.000000 11 C 3.478473 3.172021 4.109075 3.631683 3.005062 12 C 3.746202 3.751343 4.472137 4.473068 3.470708 13 H 3.272572 3.111115 3.637073 3.377815 3.298549 14 H 3.947190 3.277477 4.648662 3.583303 2.887632 15 H 4.380629 4.269266 5.236794 5.056240 3.737059 16 H 3.782909 4.140712 4.362110 4.909594 4.061254 11 12 13 14 15 11 C 0.000000 12 C 1.314610 0.000000 13 H 1.071941 2.089557 0.000000 14 H 1.073949 2.092456 1.820764 0.000000 15 H 2.092459 1.073947 3.052673 2.453209 0.000000 16 H 2.089561 1.071942 2.447265 3.052675 1.820754 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): 3.9973698 2.3193876 1.6834665 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 209.5906969937 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= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000286 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722498. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650443711 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698309. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 8.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 3.11D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-15 1.33D-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 -0.001974965 -0.000075931 0.000390176 2 6 -0.001691204 -0.000025343 0.000248732 3 1 -0.000187833 -0.000005046 0.000041267 4 1 -0.000157863 -0.000011369 0.000028576 5 1 -0.000145179 0.000000999 0.000021198 6 6 -0.001689297 0.000021911 0.000247772 7 6 -0.001974457 0.000071546 0.000390317 8 1 -0.000144659 -0.000001257 0.000020905 9 1 -0.000187502 0.000004670 0.000041133 10 1 -0.000158222 0.000010971 0.000028835 11 6 0.003560513 0.000027578 -0.000628826 12 6 0.003559675 -0.000019987 -0.000628407 13 1 0.000194283 -0.000010052 0.000019386 14 1 0.000401351 -0.000009381 -0.000120347 15 1 0.000401199 0.000010252 -0.000120206 16 1 0.000194160 0.000010437 0.000019488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560513 RMS 0.000920699 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 = 0.000000088 at pt 45 Maximum DWI gradient std dev = 0.003821833 at pt 17 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.14396 # 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 -0.807741 -1.526393 0.620970 2 6 0 -1.396477 -0.738980 -0.261035 3 1 0 -0.858977 -2.594743 0.534161 4 1 0 -0.257352 -1.145522 1.458120 5 1 0 -1.932888 -1.190453 -1.076284 6 6 0 -1.398013 0.735974 -0.261648 7 6 0 -0.811132 1.525345 0.619841 8 1 0 -1.935181 1.185650 -1.077391 9 1 0 -0.864557 2.593514 0.532120 10 1 0 -0.260185 1.146321 1.457465 11 6 0 2.109044 0.659250 -0.372670 12 6 0 2.109660 -0.655401 -0.374070 13 1 0 1.722509 1.226222 -1.196277 14 1 0 2.489803 1.227746 0.455134 15 1 0 2.490958 -1.225308 0.452512 16 1 0 1.723640 -1.220986 -1.198872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320819 0.000000 3 H 1.073095 2.089282 0.000000 4 H 1.071826 2.101994 1.820960 0.000000 5 H 2.063851 1.075265 2.391412 3.038527 0.000000 6 C 2.499147 1.474954 3.466633 2.792621 2.158898 7 C 3.051741 2.499149 4.121257 2.853579 3.392748 8 H 3.392746 2.158897 4.248139 3.831225 2.376104 9 H 4.121256 3.466634 5.188260 3.899559 4.248140 10 H 2.853584 2.792627 3.899564 2.291844 3.831231 11 C 3.777829 3.775737 4.496662 3.494113 4.500410 12 C 3.203117 3.508955 3.660428 3.033131 4.137823 13 H 4.157095 3.803258 4.925268 4.073186 4.383679 14 H 4.299602 4.414078 5.082519 3.766330 5.268124 15 H 3.316692 3.982188 3.619957 2.927596 4.680689 16 H 3.132569 3.293478 3.400077 3.315061 3.658710 6 7 8 9 10 6 C 0.000000 7 C 1.320819 0.000000 8 H 1.075265 2.063850 0.000000 9 H 2.089282 1.073095 2.391410 0.000000 10 H 2.101996 1.071828 3.038528 1.820960 0.000000 11 C 3.509653 3.203533 4.138778 3.660919 3.033130 12 C 3.775226 3.778166 4.499430 4.496954 3.495266 13 H 3.294166 3.131628 3.659847 3.398493 3.313579 14 H 3.983809 3.318413 4.683043 3.622566 2.928093 15 H 4.413700 4.300917 5.267260 5.084213 3.768732 16 H 3.801683 4.156335 4.381053 4.923973 4.073798 11 12 13 14 15 11 C 0.000000 12 C 1.314653 0.000000 13 H 1.072005 2.089598 0.000000 14 H 1.073976 2.092447 1.820962 0.000000 15 H 2.092449 1.073974 3.052707 2.453056 0.000000 16 H 2.089602 1.072006 2.447210 3.052709 1.820952 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): 3.9959325 2.2791125 1.6619604 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 209.0188269838 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000305 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650946190 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698183. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-10 5.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 3.22D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.001774749 -0.000052849 0.000326955 2 6 -0.001591033 -0.000020560 0.000234316 3 1 -0.000166385 -0.000003492 0.000035073 4 1 -0.000140008 -0.000007953 0.000021818 5 1 -0.000139020 0.000000373 0.000022091 6 6 -0.001589059 0.000017335 0.000233290 7 6 -0.001774410 0.000048899 0.000327195 8 1 -0.000138474 -0.000000618 0.000021767 9 1 -0.000166059 0.000003160 0.000034935 10 1 -0.000140409 0.000007594 0.000022117 11 6 0.003263073 0.000031727 -0.000551140 12 6 0.003262268 -0.000024770 -0.000550769 13 1 0.000169541 -0.000012333 0.000033493 14 1 0.000377724 -0.000011802 -0.000122440 15 1 0.000377583 0.000012632 -0.000122300 16 1 0.000169419 0.000012657 0.000033600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263073 RMS 0.000842810 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005170102 at pt 17 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.40857 # 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 -0.819045 -1.526692 0.622971 2 6 0 -1.406803 -0.739138 -0.259511 3 1 0 -0.871526 -2.595013 0.536707 4 1 0 -0.267624 -1.145966 1.459592 5 1 0 -1.943742 -1.190436 -1.074503 6 6 0 -1.408325 0.736111 -0.260132 7 6 0 -0.822434 1.525620 0.621845 8 1 0 -1.945989 1.185613 -1.075637 9 1 0 -0.877080 2.593756 0.534655 10 1 0 -0.270491 1.146740 1.458962 11 6 0 2.130003 0.659295 -0.376120 12 6 0 2.130613 -0.655402 -0.377517 13 1 0 1.733929 1.226203 -1.195308 14 1 0 2.519977 1.227701 0.447482 15 1 0 2.521120 -1.225200 0.444867 16 1 0 1.735051 -1.220941 -1.197897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320786 0.000000 3 H 1.073082 2.089200 0.000000 4 H 1.071892 2.102036 1.821030 0.000000 5 H 2.063839 1.075261 2.391334 3.038583 0.000000 6 C 2.499480 1.475249 3.466913 2.793002 2.159040 7 C 3.052314 2.499480 4.121804 2.854296 3.392917 8 H 3.392915 2.159039 4.248207 3.831522 2.376051 9 H 4.121804 3.466914 5.188773 3.900317 4.248208 10 H 2.854300 2.793007 3.900322 2.292708 3.831528 11 C 3.804419 3.805023 4.520282 3.518156 4.528205 12 C 3.234286 3.540374 3.689273 3.060582 4.168024 13 H 4.171600 3.821318 4.938619 4.084348 4.402272 14 H 4.332037 4.448358 5.111104 3.798602 5.299869 15 H 3.358470 4.020072 3.659900 2.968676 4.716427 16 H 3.151579 3.314204 3.419235 3.328450 3.680988 6 7 8 9 10 6 C 0.000000 7 C 1.320786 0.000000 8 H 1.075260 2.063838 0.000000 9 H 2.089200 1.073082 2.391333 0.000000 10 H 2.102038 1.071894 3.038585 1.821030 0.000000 11 C 3.541061 3.234707 4.168938 3.689742 3.060637 12 C 3.804493 3.804743 4.527184 4.520543 3.519328 13 H 3.314891 3.150664 3.682088 3.417651 3.327035 14 H 4.021682 3.360188 4.718741 3.662472 2.969235 15 H 4.447954 4.333322 5.298964 5.112753 3.800997 16 H 3.819721 4.170826 4.399604 4.937295 4.084974 11 12 13 14 15 11 C 0.000000 12 C 1.314698 0.000000 13 H 1.072067 2.089635 0.000000 14 H 1.074004 2.092440 1.821162 0.000000 15 H 2.092442 1.074002 3.052739 2.452902 0.000000 16 H 2.089640 1.072067 2.447146 3.052741 1.821153 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): 3.9951455 2.2398831 1.6408052 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 208.4596158814 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000322 0.000000 -0.000031 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.651406950 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698145. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 8.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 3.33D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.001593818 -0.000036785 0.000270111 2 6 -0.001493829 -0.000016754 0.000220913 3 1 -0.000147733 -0.000002411 0.000029501 4 1 -0.000123492 -0.000005631 0.000015580 5 1 -0.000133074 0.000000001 0.000022932 6 6 -0.001491760 0.000013727 0.000219801 7 6 -0.001593665 0.000033230 0.000270448 8 1 -0.000132494 -0.000000232 0.000022571 9 1 -0.000147408 0.000002119 0.000029354 10 1 -0.000123942 0.000005307 0.000015926 11 6 0.002988836 0.000037334 -0.000480855 12 6 0.002988068 -0.000030964 -0.000480540 13 1 0.000147288 -0.000015278 0.000048712 14 1 0.000354993 -0.000014899 -0.000126710 15 1 0.000354862 0.000015693 -0.000126569 16 1 0.000147167 0.000015543 0.000048825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988836 RMS 0.000771296 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.007053050 at pt 17 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.67319 # 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 -0.830109 -1.526920 0.624757 2 6 0 -1.417362 -0.739284 -0.257944 3 1 0 -0.883686 -2.595216 0.539022 4 1 0 -0.277460 -1.146290 1.460688 5 1 0 -1.955076 -1.190446 -1.072494 6 6 0 -1.418869 0.736235 -0.258572 7 6 0 -0.833497 1.525823 0.623634 8 1 0 -1.957270 1.185603 -1.073660 9 1 0 -0.889212 2.593934 0.536958 10 1 0 -0.280370 1.147038 1.460088 11 6 0 2.150923 0.659341 -0.379394 12 6 0 2.151529 -0.655403 -0.380788 13 1 0 1.744234 1.226178 -1.193491 14 1 0 2.551289 1.227656 0.439309 15 1 0 2.552420 -1.225090 0.436701 16 1 0 1.745347 -1.220892 -1.196075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320757 0.000000 3 H 1.073069 2.089126 0.000000 4 H 1.071952 2.102076 1.821089 0.000000 5 H 2.063838 1.075256 2.391284 3.038643 0.000000 6 C 2.499756 1.475520 3.467153 2.793308 2.159186 7 C 3.052746 2.499757 4.122214 2.854825 3.393067 8 H 3.393066 2.159186 4.248284 3.831762 2.376050 9 H 4.122213 3.467153 5.189154 3.900870 4.248285 10 H 2.854828 2.793313 3.900875 2.293330 3.831768 11 C 3.830745 3.834522 4.543621 3.541645 4.556460 12 C 3.265091 3.571989 3.717722 3.087392 4.198682 13 H 4.184831 3.838486 4.950820 4.093961 4.420363 14 H 4.365310 4.483883 5.140365 3.831534 5.332925 15 H 3.401172 4.059274 3.700614 3.010479 4.753566 16 H 3.168920 3.333881 3.436735 3.340016 3.702611 6 7 8 9 10 6 C 0.000000 7 C 1.320756 0.000000 8 H 1.075256 2.063836 0.000000 9 H 2.089126 1.073069 2.391283 0.000000 10 H 2.102078 1.071954 3.038645 1.821089 0.000000 11 C 3.572664 3.265520 4.199549 3.718168 3.087512 12 C 3.833971 3.831056 4.555393 4.543848 3.542845 13 H 3.334567 3.168032 3.703666 3.435149 3.338677 14 H 4.060872 3.402889 4.755833 3.703147 3.011109 15 H 4.483451 4.366567 5.331973 5.141967 3.833929 16 H 3.836863 4.184044 4.417644 4.949465 4.094609 11 12 13 14 15 11 C 0.000000 12 C 1.314746 0.000000 13 H 1.072126 2.089670 0.000000 14 H 1.074034 2.092434 1.821366 0.000000 15 H 2.092437 1.074032 3.052769 2.452748 0.000000 16 H 2.089674 1.072126 2.447071 3.052771 1.821357 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): 3.9949743 2.2017080 1.6200027 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 207.9131050120 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= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000337 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.651829577 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698081. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 8.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 5.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 3.43D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.32D-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 -0.001429838 -0.000025650 0.000218897 2 6 -0.001400413 -0.000013750 0.000208352 3 1 -0.000131380 -0.000001665 0.000024504 4 1 -0.000108256 -0.000004084 0.000009798 5 1 -0.000127344 -0.000000190 0.000023749 6 6 -0.001398217 0.000010912 0.000207128 7 6 -0.001429889 0.000022456 0.000219333 8 1 -0.000126721 -0.000000026 0.000023339 9 1 -0.000131053 0.000001410 0.000024345 10 1 -0.000108763 0.000003789 0.000010203 11 6 0.002735924 0.000044791 -0.000417081 12 6 0.002735201 -0.000038967 -0.000416833 13 1 0.000127701 -0.000019066 0.000065491 14 1 0.000332792 -0.000018845 -0.000133488 15 1 0.000332670 0.000019610 -0.000133347 16 1 0.000127585 0.000019274 0.000065611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735924 RMS 0.000705622 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009666458 at pt 17 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 7.93781 # 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 -0.840919 -1.527095 0.626315 2 6 0 -1.428142 -0.739419 -0.256331 3 1 0 -0.895481 -2.595371 0.541095 4 1 0 -0.286805 -1.146525 1.461373 5 1 0 -1.966909 -1.190474 -1.070238 6 6 0 -1.429631 0.736349 -0.256971 7 6 0 -0.844309 1.525974 0.625196 8 1 0 -1.969039 1.185610 -1.071444 9 1 0 -0.900975 2.594063 0.539016 10 1 0 -0.289768 1.147249 1.460811 11 6 0 2.171784 0.659388 -0.382479 12 6 0 2.172384 -0.655406 -0.383870 13 1 0 1.753271 1.226145 -1.190693 14 1 0 2.583834 1.227612 0.430512 15 1 0 2.584954 -1.224979 0.427909 16 1 0 1.754374 -1.220838 -1.193272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320730 0.000000 3 H 1.073057 2.089060 0.000000 4 H 1.072006 2.102116 1.821140 0.000000 5 H 2.063845 1.075251 2.391252 3.038706 0.000000 6 C 2.499991 1.475769 3.467359 2.793558 2.159333 7 C 3.053071 2.499991 4.122520 2.855214 3.393201 8 H 3.393200 2.159332 4.248367 3.831961 2.376086 9 H 4.122520 3.467360 5.189437 3.901274 4.248368 10 H 2.855217 2.793562 3.901278 2.293775 3.831966 11 C 3.856780 3.864200 4.566680 3.564516 4.585170 12 C 3.295498 3.603763 3.745774 3.113476 4.229792 13 H 4.196625 3.854589 4.961749 4.101819 4.437825 14 H 4.399510 4.520721 5.170403 3.865200 5.367370 15 H 3.444886 4.099865 3.742221 3.053064 4.792190 16 H 3.184373 3.352316 3.452405 3.349488 3.723439 6 7 8 9 10 6 C 0.000000 7 C 1.320730 0.000000 8 H 1.075251 2.063844 0.000000 9 H 2.089060 1.073057 2.391251 0.000000 10 H 2.102118 1.072008 3.038707 1.821140 0.000000 11 C 3.604423 3.295936 4.230603 3.746194 3.113674 12 C 3.863624 3.857080 4.584047 4.566869 3.565754 13 H 3.352998 3.183514 3.724440 3.450813 3.348239 14 H 4.101448 3.446605 4.794402 3.744710 3.053779 15 H 4.520261 4.400739 5.366363 5.171955 3.867606 16 H 3.852937 4.195825 4.435047 4.960359 4.102500 11 12 13 14 15 11 C 0.000000 12 C 1.314794 0.000000 13 H 1.072183 2.089701 0.000000 14 H 1.074066 2.092431 1.821577 0.000000 15 H 2.092433 1.074064 3.052798 2.452593 0.000000 16 H 2.089705 1.072183 2.446985 3.052800 1.821568 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): 3.9954048 2.1645984 1.5995596 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 207.3795374155 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000350 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722132. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652217391 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697801. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 1.61D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 3.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-15 1.34D-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 -0.001280944 -0.000017899 0.000172716 2 6 -0.001311346 -0.000011428 0.000196507 3 1 -0.000116967 -0.000001141 0.000020048 4 1 -0.000094251 -0.000003077 0.000004386 5 1 -0.000121851 -0.000000249 0.000024566 6 6 -0.001308977 0.000008768 0.000195139 7 6 -0.001281224 0.000015038 0.000173262 8 1 -0.000121173 0.000000050 0.000024092 9 1 -0.000116633 0.000000917 0.000019873 10 1 -0.000094826 0.000002808 0.000004863 11 6 0.002502801 0.000054580 -0.000359097 12 6 0.002502131 -0.000049253 -0.000358926 13 1 0.000111076 -0.000023926 0.000084359 14 1 0.000310666 -0.000023861 -0.000143210 15 1 0.000310554 0.000024600 -0.000143062 16 1 0.000110962 0.000024072 0.000084484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502801 RMS 0.000645375 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.013272727 at pt 17 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 8.20242 # 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 -0.851458 -1.527230 0.627630 2 6 0 -1.439130 -0.739546 -0.254675 3 1 0 -0.906924 -2.595488 0.542917 4 1 0 -0.295601 -1.146695 1.461609 5 1 0 -1.979260 -1.190516 -1.067718 6 6 0 -1.440597 0.736453 -0.255327 7 6 0 -0.854851 1.526085 0.626516 8 1 0 -1.981314 1.185629 -1.068973 9 1 0 -0.912381 2.594156 0.540819 10 1 0 -0.298631 1.147396 1.461096 11 6 0 2.192558 0.659435 -0.385361 12 6 0 2.193151 -0.655408 -0.386750 13 1 0 1.760872 1.226104 -1.186756 14 1 0 2.617710 1.227569 0.420967 15 1 0 2.618817 -1.224865 0.418370 16 1 0 1.761965 -1.220779 -1.189330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320707 0.000000 3 H 1.073047 2.088999 0.000000 4 H 1.072056 2.102156 1.821184 0.000000 5 H 2.063860 1.075245 2.391233 3.038770 0.000000 6 C 2.500192 1.476000 3.467540 2.793767 2.159478 7 C 3.053316 2.500192 4.122750 2.855502 3.393323 8 H 3.393322 2.159477 4.248453 3.832128 2.376146 9 H 4.122749 3.467541 5.189647 3.901568 4.248453 10 H 2.855505 2.793771 3.901571 2.294094 3.832133 11 C 3.882484 3.894018 4.589445 3.586689 4.614324 12 C 3.325460 3.635655 3.773414 3.138740 4.261346 13 H 4.206793 3.869439 4.971264 4.107687 4.454526 14 H 4.434721 4.558945 5.201315 3.899673 5.403281 15 H 3.489702 4.141915 3.784834 3.096497 4.832386 16 H 3.197691 3.369298 3.466045 3.356567 3.743323 6 7 8 9 10 6 C 0.000000 7 C 1.320706 0.000000 8 H 1.075245 2.063858 0.000000 9 H 2.088999 1.073047 2.391232 0.000000 10 H 2.102158 1.072058 3.038771 1.821184 0.000000 11 C 3.636297 3.325910 4.262090 3.773804 3.139033 12 C 3.893415 3.882775 4.613134 4.589595 3.587982 13 H 3.369973 3.196866 3.744257 3.464442 3.355423 14 H 4.143479 3.491424 4.834531 3.787276 3.097311 15 H 4.558452 4.435924 5.402210 5.202814 3.902103 16 H 3.867754 4.205982 4.451676 4.969835 4.108414 11 12 13 14 15 11 C 0.000000 12 C 1.314844 0.000000 13 H 1.072240 2.089728 0.000000 14 H 1.074102 2.092429 1.821797 0.000000 15 H 2.092431 1.074100 3.052826 2.452436 0.000000 16 H 2.089732 1.072240 2.446884 3.052828 1.821788 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): 3.9964413 2.1285707 1.5794880 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 206.8593708544 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000362 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652573513 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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= 4.57D-02 8.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-10 5.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 3.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145675 -0.000012408 0.000130984 2 6 -0.001227106 -0.000009692 0.000185348 3 1 -0.000104177 -0.000000778 0.000016085 4 1 -0.000081434 -0.000002446 -0.000000692 5 1 -0.000116572 -0.000000210 0.000025430 6 6 -0.001224507 0.000007196 0.000183792 7 6 -0.001146217 0.000009855 0.000131655 8 1 -0.000115824 0.000000031 0.000024870 9 1 -0.000103830 0.000000585 0.000015887 10 1 -0.000082090 0.000002195 -0.000000118 11 6 0.002288215 0.000067280 -0.000306331 12 6 0.002287611 -0.000062422 -0.000306250 13 1 0.000097822 -0.000030123 0.000105897 14 1 0.000288087 -0.000030202 -0.000156370 15 1 0.000287982 0.000030928 -0.000156219 16 1 0.000097714 0.000030211 0.000106032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288215 RMS 0.000590261 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 = 0.000000059 at pt 70 Maximum DWI gradient std dev = 0.018224037 at pt 17 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 8.46702 # 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 -0.861702 -1.527334 0.628686 2 6 0 -1.450311 -0.739664 -0.252976 3 1 0 -0.918015 -2.595578 0.544475 4 1 0 -0.303787 -1.146820 1.461358 5 1 0 -1.992145 -1.190566 -1.064915 6 6 0 -1.451753 0.736549 -0.253644 7 6 0 -0.865102 1.526166 0.627580 8 1 0 -1.994105 1.185656 -1.066231 9 1 0 -0.923431 2.594222 0.542355 10 1 0 -0.306902 1.147499 1.460905 11 6 0 2.213209 0.659482 -0.388024 12 6 0 2.213797 -0.655412 -0.389411 13 1 0 1.766864 1.226052 -1.181495 14 1 0 2.653009 1.227526 0.410528 15 1 0 2.654105 -1.224749 0.407937 16 1 0 1.767946 -1.220713 -1.184065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320686 0.000000 3 H 1.073037 2.088943 0.000000 4 H 1.072102 2.102197 1.821222 0.000000 5 H 2.063879 1.075240 2.391224 3.038835 0.000000 6 C 2.500367 1.476214 3.467700 2.793946 2.159619 7 C 3.053502 2.500367 4.122922 2.855716 3.393434 8 H 3.393434 2.159619 4.248538 3.832274 2.376223 9 H 4.122922 3.467701 5.189803 3.901784 4.248539 10 H 2.855718 2.793950 3.901786 2.294321 3.832278 11 C 3.907806 3.923931 4.611891 3.608075 4.643906 12 C 3.354917 3.667616 3.800610 3.163077 4.293326 13 H 4.215122 3.882835 4.979197 4.111300 4.470322 14 H 4.471022 4.598620 5.233190 3.935022 5.440731 15 H 3.535702 4.185492 3.828558 3.140843 4.874228 16 H 3.208604 3.384600 3.477427 3.360923 3.762100 6 7 8 9 10 6 C 0.000000 7 C 1.320685 0.000000 8 H 1.075240 2.063878 0.000000 9 H 2.088944 1.073037 2.391224 0.000000 10 H 2.102199 1.072104 3.038837 1.821222 0.000000 11 C 3.668235 3.355383 4.293986 3.800965 3.163488 12 C 3.923295 3.908091 4.642635 4.611996 3.609443 13 H 3.385264 3.207813 3.762951 3.475807 3.359904 14 H 4.187033 3.537429 4.876293 3.830947 3.141777 15 H 4.598092 4.472203 5.439584 5.234632 3.937495 16 H 3.881111 4.214303 4.467384 4.977727 4.112091 11 12 13 14 15 11 C 0.000000 12 C 1.314895 0.000000 13 H 1.072299 2.089750 0.000000 14 H 1.074143 2.092430 1.822030 0.000000 15 H 2.092431 1.074141 3.052855 2.452276 0.000000 16 H 2.089754 1.072298 2.446766 3.052857 1.822022 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): 3.9981034 2.0936477 1.5598056 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 206.3532874466 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000371 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652900916 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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= 4.57D-02 8.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 9.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 5.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-12 3.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.37D-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 -0.001022917 -0.000008420 0.000093296 2 6 -0.001147949 -0.000008486 0.000174864 3 1 -0.000092812 -0.000000516 0.000012580 4 1 -0.000069784 -0.000002086 -0.000005510 5 1 -0.000111512 -0.000000093 0.000026366 6 6 -0.001145042 0.000006137 0.000173062 7 6 -0.001023765 0.000006158 0.000094118 8 1 -0.000110676 -0.000000061 0.000025693 9 1 -0.000092444 0.000000353 0.000012350 10 1 -0.000070540 0.000001847 -0.000004807 11 6 0.002091184 0.000083577 -0.000258347 12 6 0.002090661 -0.000079152 -0.000258372 13 1 0.000088528 -0.000037990 0.000130761 14 1 0.000264370 -0.000038187 -0.000173558 15 1 0.000264272 0.000038907 -0.000173402 16 1 0.000088426 0.000038013 0.000130906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091184 RMS 0.000540089 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 = 0.000000060 at pt 71 Maximum DWI gradient std dev = 0.024955652 at pt 17 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 8.73163 # 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 -0.871626 -1.527416 0.629468 2 6 0 -1.461669 -0.739776 -0.251235 3 1 0 -0.928750 -2.595648 0.545761 4 1 0 -0.311301 -1.146911 1.460579 5 1 0 -2.005575 -1.190621 -1.061812 6 6 0 -1.463079 0.736638 -0.251923 7 6 0 -0.875036 1.526226 0.628372 8 1 0 -2.007417 1.185688 -1.063206 9 1 0 -0.934118 2.594269 0.543613 10 1 0 -0.314526 1.147570 1.460205 11 6 0 2.233697 0.659529 -0.390448 12 6 0 2.234280 -0.655416 -0.391834 13 1 0 1.771071 1.225989 -1.174702 14 1 0 2.689812 1.227482 0.399027 15 1 0 2.690898 -1.224630 0.396439 16 1 0 1.772144 -1.220638 -1.177268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320669 0.000000 3 H 1.073028 2.088891 0.000000 4 H 1.072144 2.102240 1.821256 0.000000 5 H 2.063904 1.075235 2.391222 3.038903 0.000000 6 C 2.500521 1.476414 3.467843 2.794103 2.159757 7 C 3.053644 2.500522 4.123052 2.855876 3.393538 8 H 3.393538 2.159757 4.248623 3.832404 2.376310 9 H 4.123052 3.467845 5.189920 3.901942 4.248624 10 H 2.855877 2.794107 3.901943 2.294484 3.832408 11 C 3.932682 3.953880 4.633977 3.628573 4.673887 12 C 3.383798 3.699584 3.827316 3.186375 4.325701 13 H 4.221388 3.894564 4.985372 4.112376 4.485065 14 H 4.508482 4.639799 5.266104 3.971312 5.479775 15 H 3.582954 4.230647 3.873479 3.186163 4.917775 16 H 3.216819 3.397987 3.486304 3.362204 3.779602 6 7 8 9 10 6 C 0.000000 7 C 1.320668 0.000000 8 H 1.075235 2.063902 0.000000 9 H 2.088892 1.073028 2.391222 0.000000 10 H 2.102242 1.072146 3.038904 1.821255 0.000000 11 C 3.700174 3.384284 4.326257 3.827628 3.186933 12 C 3.953208 3.932966 4.672515 4.634032 3.630043 13 H 3.398634 3.216069 3.780348 3.484658 3.361338 14 H 4.232159 3.584688 4.919739 3.875806 3.187245 15 H 4.639232 4.509644 5.478537 5.267484 3.973853 16 H 3.892796 4.220564 4.482020 4.983854 4.113255 11 12 13 14 15 11 C 0.000000 12 C 1.314946 0.000000 13 H 1.072359 2.089768 0.000000 14 H 1.074189 2.092433 1.822281 0.000000 15 H 2.092434 1.074188 3.052884 2.452114 0.000000 16 H 2.089772 1.072359 2.446629 3.052887 1.822273 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): 4.0004221 2.0598600 1.5405362 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 205.8621857978 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000380 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000115 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653202467 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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= 4.57D-02 8.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 5.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 3.75D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.38D-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 -0.000911844 -0.000005416 0.000059309 2 6 -0.001074052 -0.000007764 0.000165079 3 1 -0.000082709 -0.000000325 0.000009496 4 1 -0.000059299 -0.000001931 -0.000010104 5 1 -0.000106647 0.000000092 0.000027407 6 6 -0.001070733 0.000005541 0.000162951 7 6 -0.000913061 0.000003434 0.000060320 8 1 -0.000105700 -0.000000215 0.000026577 9 1 -0.000082309 0.000000191 0.000009223 10 1 -0.000060173 0.000001692 -0.000009227 11 6 0.001910921 0.000104213 -0.000214830 12 6 0.001910499 -0.000100189 -0.000214979 13 1 0.000083946 -0.000047878 0.000159578 14 1 0.000238701 -0.000048153 -0.000195348 15 1 0.000238609 0.000048878 -0.000195187 16 1 0.000083851 0.000047832 0.000159734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910921 RMS 0.000494782 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 = 0.000000065 at pt 72 Maximum DWI gradient std dev = 0.033977857 at pt 17 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 8.99623 # 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 -0.881198 -1.527481 0.629959 2 6 0 -1.473180 -0.739881 -0.249456 3 1 0 -0.939120 -2.595703 0.546767 4 1 0 -0.318086 -1.146980 1.459236 5 1 0 -2.019550 -1.190680 -1.058393 6 6 0 -1.474550 0.736720 -0.250171 7 6 0 -0.884624 1.526270 0.628876 8 1 0 -2.021243 1.185722 -1.059889 9 1 0 -0.944428 2.594302 0.544583 10 1 0 -0.321454 1.147620 1.458964 11 6 0 2.253971 0.659576 -0.392617 12 6 0 2.254549 -0.655420 -0.394002 13 1 0 1.773331 1.225912 -1.166141 14 1 0 2.728174 1.227439 0.386269 15 1 0 2.729251 -1.224508 0.383683 16 1 0 1.774395 -1.220555 -1.168705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320654 0.000000 3 H 1.073021 2.088843 0.000000 4 H 1.072183 2.102285 1.821286 0.000000 5 H 2.063932 1.075230 2.391225 3.038972 0.000000 6 C 2.500661 1.476602 3.467974 2.794246 2.159889 7 C 3.053753 2.500661 4.123151 2.855999 3.393634 8 H 3.393635 2.159889 4.248707 3.832523 2.376403 9 H 4.123152 3.467975 5.190008 3.902062 4.248707 10 H 2.855999 2.794250 3.902061 2.294603 3.832527 11 C 3.957041 3.983796 4.655654 3.648080 4.704221 12 C 3.412023 3.731486 3.853474 3.208516 4.358422 13 H 4.225360 3.904418 4.989607 4.110625 4.498608 14 H 4.547146 4.682507 5.300115 4.008594 5.520438 15 H 3.631499 4.277400 3.919657 3.232504 4.963047 16 H 3.222045 3.409224 3.492426 3.360054 3.795666 6 7 8 9 10 6 C 0.000000 7 C 1.320654 0.000000 8 H 1.075230 2.063929 0.000000 9 H 2.088844 1.073021 2.391225 0.000000 10 H 2.102287 1.072185 3.038972 1.821284 0.000000 11 C 3.732039 3.412534 4.358846 3.853734 3.209261 12 C 3.983080 3.957330 4.702723 4.655652 3.649689 13 H 3.409844 3.221339 3.796273 3.490742 3.359379 14 H 4.278872 3.633244 4.964884 3.921910 3.233771 15 H 4.681894 4.548295 5.519085 5.301426 4.011237 16 H 3.902598 4.224538 4.495428 4.988034 4.111627 11 12 13 14 15 11 C 0.000000 12 C 1.314998 0.000000 13 H 1.072423 2.089780 0.000000 14 H 1.074244 2.092440 1.822554 0.000000 15 H 2.092441 1.074243 3.052916 2.451949 0.000000 16 H 2.089784 1.072422 2.446468 3.052919 1.822546 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): 4.0034345 2.0272457 1.5217091 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 205.3871544845 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000386 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653480949 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697335. 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= 4.57D-02 8.90D-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= 1.86D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 3.78D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811860 -0.000003056 0.000028791 2 6 -0.001005479 -0.000007488 0.000156020 3 1 -0.000073747 -0.000000182 0.000006802 4 1 -0.000049986 -0.000001939 -0.000014495 5 1 -0.000101948 0.000000342 0.000028566 6 6 -0.001001611 0.000005365 0.000153458 7 6 -0.000813533 0.000001347 0.000030043 8 1 -0.000100861 -0.000000422 0.000027523 9 1 -0.000073303 0.000000078 0.000006471 10 1 -0.000051007 0.000001686 -0.000013376 11 6 0.001746786 0.000129917 -0.000175568 12 6 0.001746493 -0.000126268 -0.000175863 13 1 0.000084989 -0.000060143 0.000192862 14 1 0.000210127 -0.000060434 -0.000222213 15 1 0.000210039 0.000061176 -0.000222047 16 1 0.000084900 0.000060019 0.000193026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746786 RMS 0.000454376 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 = 0.000000086 at pt 39 Maximum DWI gradient std dev = 0.046271191 at pt 96 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 9.26082 # 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 -0.890390 -1.527535 0.630148 2 6 0 -1.484813 -0.739981 -0.247644 3 1 0 -0.949110 -2.595748 0.547486 4 1 0 -0.324093 -1.147035 1.457302 5 1 0 -2.034054 -1.190741 -1.054650 6 6 0 -1.486133 0.736798 -0.248393 7 6 0 -0.893838 1.526303 0.629083 8 1 0 -2.035553 1.185757 -1.056279 9 1 0 -0.954346 2.594326 0.545256 10 1 0 -0.327651 1.147658 1.457165 11 6 0 2.273975 0.659623 -0.394514 12 6 0 2.274549 -0.655426 -0.395900 13 1 0 1.773510 1.225818 -1.155563 14 1 0 2.768105 1.227396 0.372039 15 1 0 2.769175 -1.224383 0.369453 16 1 0 1.774567 -1.220460 -1.158128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320644 0.000000 3 H 1.073015 2.088799 0.000000 4 H 1.072219 2.102333 1.821312 0.000000 5 H 2.063963 1.075225 2.391232 3.039042 0.000000 6 C 2.500789 1.476779 3.468094 2.794380 2.160017 7 C 3.053840 2.500789 4.123229 2.856098 3.393726 8 H 3.393728 2.160017 4.248788 3.832637 2.376499 9 H 4.123230 3.468096 5.190077 3.902157 4.248788 10 H 2.856096 2.794383 3.902155 2.294696 3.832640 11 C 3.980804 4.013596 4.676867 3.666497 4.734843 12 C 3.439504 3.763235 3.879021 3.229393 4.391420 13 H 4.226828 3.912205 4.991733 4.105780 4.510818 14 H 4.587030 4.726721 5.335250 4.046901 5.562693 15 H 3.681341 4.325722 3.967112 3.279894 5.010010 16 H 3.224007 3.418099 3.495562 3.354137 3.810142 6 7 8 9 10 6 C 0.000000 7 C 1.320643 0.000000 8 H 1.075224 2.063960 0.000000 9 H 2.088800 1.073014 2.391232 0.000000 10 H 2.102335 1.072222 3.039043 1.821311 0.000000 11 C 3.763738 3.440048 4.391672 3.879214 3.230379 12 C 4.012827 3.981107 4.733185 4.676796 3.668297 13 H 3.418680 3.223352 3.810567 3.493822 3.353703 14 H 4.327142 3.683102 5.011682 3.969274 3.281395 15 H 4.726056 4.588175 5.561196 5.336483 4.049694 16 H 3.910325 4.226017 4.507468 4.990097 4.106952 11 12 13 14 15 11 C 0.000000 12 C 1.315050 0.000000 13 H 1.072491 2.089786 0.000000 14 H 1.074306 2.092450 1.822852 0.000000 15 H 2.092450 1.074305 3.052951 2.451780 0.000000 16 H 2.089791 1.072491 2.446279 3.052954 1.822845 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): 4.0071780 1.9958469 1.5033582 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 204.9294076441 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000391 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721736. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653739072 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697293. 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= 4.56D-02 8.93D-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= 1.86D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 9.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 3.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722529 -0.000001118 0.000001618 2 6 -0.000942191 -0.000007610 0.000147699 3 1 -0.000065839 -0.000000074 0.000004475 4 1 -0.000041862 -0.000002081 -0.000018673 5 1 -0.000097382 0.000000651 0.000029838 6 6 -0.000937586 0.000005555 0.000144554 7 6 -0.000724782 -0.000000312 0.000003187 8 1 -0.000096116 -0.000000672 0.000028497 9 1 -0.000065333 0.000000003 0.000004063 10 1 -0.000043063 0.000001794 -0.000017219 11 6 0.001598215 0.000161270 -0.000140436 12 6 0.001598087 -0.000157969 -0.000140905 13 1 0.000092661 -0.000075067 0.000230832 14 1 0.000177616 -0.000075291 -0.000254345 15 1 0.000177528 0.000076068 -0.000254183 16 1 0.000092576 0.000074853 0.000230998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598215 RMS 0.000419023 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 = 0.000000139 at pt 37 Maximum DWI gradient std dev = 0.062640999 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 9.52540 # 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 -0.899175 -1.527581 0.630030 2 6 0 -1.496531 -0.740076 -0.245803 3 1 0 -0.958710 -2.595786 0.547920 4 1 0 -0.329295 -1.147084 1.454763 5 1 0 -2.049047 -1.190801 -1.050584 6 6 0 -1.497785 0.736870 -0.246598 7 6 0 -0.902657 1.526330 0.628989 8 1 0 -2.050294 1.185791 -1.052389 9 1 0 -0.963855 2.594345 0.545629 10 1 0 -0.333104 1.147690 1.454806 11 6 0 2.293647 0.659670 -0.396127 12 6 0 2.294219 -0.655432 -0.397515 13 1 0 1.771530 1.225706 -1.142716 14 1 0 2.809553 1.227353 0.356112 15 1 0 2.810619 -1.224255 0.353522 16 1 0 1.772583 -1.220352 -1.145284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320636 0.000000 3 H 1.073009 2.088757 0.000000 4 H 1.072254 2.102385 1.821337 0.000000 5 H 2.063998 1.075220 2.391241 3.039115 0.000000 6 C 2.500909 1.476947 3.468207 2.794509 2.160138 7 C 3.053913 2.500909 4.123295 2.856184 3.393814 8 H 3.393817 2.160139 4.248867 3.832748 2.376593 9 H 4.123297 3.468209 5.190134 3.902240 4.248866 10 H 2.856181 2.794512 3.902236 2.294777 3.832751 11 C 4.003895 4.043184 4.697558 3.683745 4.765664 12 C 3.466159 3.794729 3.903892 3.248921 4.424599 13 H 4.225622 3.917777 4.991619 4.097620 4.521593 14 H 4.628105 4.772362 5.371498 4.086239 5.606447 15 H 3.732431 4.375518 4.015810 3.328325 5.058556 16 H 3.222487 3.424447 3.495529 3.344175 3.822918 6 7 8 9 10 6 C 0.000000 7 C 1.320635 0.000000 8 H 1.075219 2.063994 0.000000 9 H 2.088759 1.073009 2.391241 0.000000 10 H 2.102387 1.072256 3.039115 1.821334 0.000000 11 C 3.795165 3.466745 4.424625 3.903997 3.250221 12 C 4.042348 4.004225 4.763796 4.697405 3.685807 13 H 3.424969 3.221892 3.823100 3.493710 3.344053 14 H 4.376870 3.734213 5.060011 4.017859 3.330130 15 H 4.771635 4.629257 5.604764 5.372640 4.089247 16 H 3.915823 4.224834 4.518024 4.989909 4.099026 11 12 13 14 15 11 C 0.000000 12 C 1.315103 0.000000 13 H 1.072566 2.089786 0.000000 14 H 1.074377 2.092463 1.823178 0.000000 15 H 2.092464 1.074376 3.052988 2.451609 0.000000 16 H 2.089791 1.072566 2.446059 3.052991 1.823171 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): 4.0116819 1.9657053 1.4855196 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 204.4901708016 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000394 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653979449 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697251. 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= 4.56D-02 8.96D-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= 1.85D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 9.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 3.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643512 0.000000529 -0.000022226 2 6 -0.000884037 -0.000008065 0.000140099 3 1 -0.000058915 0.000000010 0.000002500 4 1 -0.000034938 -0.000002332 -0.000022591 5 1 -0.000092912 0.000001012 0.000031185 6 6 -0.000878438 0.000006032 0.000136162 7 6 -0.000646522 -0.000001661 -0.000020237 8 1 -0.000091418 -0.000000951 0.000029428 9 1 -0.000058327 -0.000000043 0.000001977 10 1 -0.000036362 0.000001984 -0.000020669 11 6 0.001464643 0.000198498 -0.000109369 12 6 0.001464727 -0.000195525 -0.000110047 13 1 0.000107918 -0.000092770 0.000273188 14 1 0.000140177 -0.000092826 -0.000291447 15 1 0.000140081 0.000093658 -0.000291298 16 1 0.000107835 0.000092450 0.000273345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464727 RMS 0.000388967 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 = 0.000000175 at pt 39 Maximum DWI gradient std dev = 0.083587939 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 9.78999 # 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 -0.907539 -1.527624 0.629606 2 6 0 -1.508286 -0.740168 -0.243943 3 1 0 -0.967915 -2.595822 0.548077 4 1 0 -0.333689 -1.147132 1.451628 5 1 0 -2.064468 -1.190860 -1.046205 6 6 0 -1.509454 0.736939 -0.244798 7 6 0 -0.911067 1.526355 0.628599 8 1 0 -2.065379 1.185823 -1.048248 9 1 0 -0.972943 2.594362 0.545705 10 1 0 -0.337836 1.147725 1.451915 11 6 0 2.312928 0.659716 -0.397452 12 6 0 2.313500 -0.655439 -0.398846 13 1 0 1.767396 1.225572 -1.127365 14 1 0 2.852389 1.227311 0.338261 15 1 0 2.853456 -1.224124 0.335661 16 1 0 1.768449 -1.220230 -1.129942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320633 0.000000 3 H 1.073005 2.088719 0.000000 4 H 1.072286 2.102441 1.821359 0.000000 5 H 2.064034 1.075214 2.391251 3.039190 0.000000 6 C 2.501025 1.477107 3.468315 2.794639 2.160254 7 C 3.053981 2.501025 4.123355 2.856270 3.393900 8 H 3.393904 2.160255 4.248944 3.832860 2.376684 9 H 4.123358 3.468317 5.190187 3.902323 4.248941 10 H 2.856264 2.794642 3.902315 2.294861 3.832862 11 C 4.026252 4.072458 4.717678 3.699781 4.796572 12 C 3.491921 3.825862 3.928032 3.267052 4.457841 13 H 4.221648 3.921054 4.989197 4.086011 4.530884 14 H 4.670289 4.819276 5.408798 4.126580 5.651528 15 H 3.784653 4.426618 4.065656 3.377752 5.108487 16 H 3.217362 3.428185 3.492234 3.329990 3.833944 6 7 8 9 10 6 C 0.000000 7 C 1.320632 0.000000 8 H 1.075213 2.064029 0.000000 9 H 2.088722 1.073005 2.391252 0.000000 10 H 2.102443 1.072289 3.039189 1.821356 0.000000 11 C 3.826209 3.492562 4.457567 3.928021 3.268770 12 C 4.071538 4.026624 4.794430 4.717425 3.702202 13 H 3.428620 3.216838 3.833798 3.490302 3.330277 14 H 4.427877 3.786466 5.109655 4.067558 3.379955 15 H 4.818473 4.671465 5.649601 5.409832 4.129895 16 H 3.919010 4.220901 4.527031 4.987398 4.087742 11 12 13 14 15 11 C 0.000000 12 C 1.315156 0.000000 13 H 1.072647 2.089778 0.000000 14 H 1.074456 2.092481 1.823533 0.000000 15 H 2.092481 1.074456 3.053028 2.451436 0.000000 16 H 2.089783 1.072646 2.445803 3.053031 1.823526 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): 4.0169590 1.9368532 1.4682269 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 204.0705098587 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000395 0.000000 -0.000028 Rot= 1.000000 0.000001 -0.000182 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721646. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654204560 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697167. 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= 4.56D-02 8.98D-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= 1.85D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 9.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 5.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 3.70D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.42D-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 -0.000574500 0.000001945 -0.000042658 2 6 -0.000830735 -0.000008752 0.000133163 3 1 -0.000052920 0.000000076 0.000000869 4 1 -0.000029206 -0.000002661 -0.000026156 5 1 -0.000088511 0.000001410 0.000032529 6 6 -0.000823787 0.000006683 0.000128140 7 6 -0.000578513 -0.000002741 -0.000040100 8 1 -0.000086722 -0.000001234 0.000030188 9 1 -0.000052218 -0.000000064 0.000000192 10 1 -0.000030912 0.000002214 -0.000023578 11 6 0.001345425 0.000241263 -0.000082341 12 6 0.001345783 -0.000238602 -0.000083271 13 1 0.000131463 -0.000113100 0.000318900 14 1 0.000097047 -0.000112881 -0.000332510 15 1 0.000096935 0.000113791 -0.000332394 16 1 0.000131372 0.000112652 0.000319026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345783 RMS 0.000364472 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 = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.109305893 at pt 142 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.05456 # 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 -0.915479 -1.527666 0.628895 2 6 0 -1.520026 -0.740255 -0.242070 3 1 0 -0.976734 -2.595857 0.547979 4 1 0 -0.337310 -1.147186 1.447931 5 1 0 -2.080228 -1.190915 -1.041540 6 6 0 -1.521080 0.737004 -0.243008 7 6 0 -0.919073 1.526382 0.627934 8 1 0 -2.080689 1.185852 -1.043908 9 1 0 -0.981609 2.594382 0.545495 10 1 0 -0.341916 1.147768 1.448550 11 6 0 2.331766 0.659761 -0.398495 12 6 0 2.332342 -0.655447 -0.399898 13 1 0 1.761217 1.225414 -1.109315 14 1 0 2.896398 1.227271 0.318277 15 1 0 2.897473 -1.223991 0.315661 16 1 0 1.762277 -1.220091 -1.111908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320633 0.000000 3 H 1.073002 2.088684 0.000000 4 H 1.072318 2.102502 1.821381 0.000000 5 H 2.064072 1.075208 2.391261 3.039267 0.000000 6 C 2.501139 1.477260 3.468420 2.794773 2.160364 7 C 3.054050 2.501139 4.123418 2.856363 3.393984 8 H 3.393989 2.160365 4.249017 3.832975 2.376769 9 H 4.123422 3.468423 5.190242 3.902415 4.249014 10 H 2.856354 2.794776 3.902404 2.294958 3.832977 11 C 4.047835 4.101320 4.737197 3.714608 4.827442 12 C 3.516749 3.856533 3.951411 3.283797 4.491013 13 H 4.214917 3.922057 4.984488 4.070940 4.538716 14 H 4.713445 4.867233 5.447038 4.167856 5.697678 15 H 3.837829 4.478768 4.116487 3.428083 5.159514 16 H 3.208640 3.429340 3.485705 3.311549 3.843260 6 7 8 9 10 6 C 0.000000 7 C 1.320632 0.000000 8 H 1.075206 2.064065 0.000000 9 H 2.088688 1.073001 2.391262 0.000000 10 H 2.102504 1.072320 3.039265 1.821376 0.000000 11 C 3.856756 3.517463 4.490334 3.951245 3.286077 12 C 4.100292 4.048273 4.824933 4.736817 3.717526 13 H 3.429651 3.208204 3.842667 3.483614 3.312381 14 H 4.479901 3.839684 5.160297 4.118199 3.430818 15 H 4.866335 4.714667 5.695425 5.447942 4.171608 16 H 3.919903 4.214238 4.534487 4.982580 4.073122 11 12 13 14 15 11 C 0.000000 12 C 1.315209 0.000000 13 H 1.072733 2.089760 0.000000 14 H 1.074541 2.092502 1.823913 0.000000 15 H 2.092502 1.074541 3.053067 2.451264 0.000000 16 H 2.089765 1.072732 2.445507 3.053070 1.823907 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): 4.0229962 1.9093028 1.4515062 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 203.6711140339 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000393 0.000000 -0.000026 Rot= 1.000000 0.000001 -0.000197 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654416681 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696999. 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= 4.56D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.52D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 8.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 5.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 3.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515137 0.000003132 -0.000059512 2 6 -0.000781861 -0.000009539 0.000126795 3 1 -0.000047801 0.000000129 -0.000000417 4 1 -0.000024631 -0.000003032 -0.000029236 5 1 -0.000084159 0.000001822 0.000033757 6 6 -0.000773075 0.000007353 0.000120273 7 6 -0.000520506 -0.000003528 -0.000056174 8 1 -0.000081984 -0.000001485 0.000030599 9 1 -0.000046946 -0.000000060 -0.000001308 10 1 -0.000026699 0.000002437 -0.000025740 11 6 0.001239763 0.000288488 -0.000059331 12 6 0.001240478 -0.000286131 -0.000060570 13 1 0.000163493 -0.000135553 0.000366077 14 1 0.000047919 -0.000134962 -0.000375700 15 1 0.000047770 0.000135981 -0.000375649 16 1 0.000163378 0.000134947 0.000366135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240478 RMS 0.000345675 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 = 0.000000347 at pt 15 Maximum DWI gradient std dev = 0.139369038 at pt 140 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.31914 # 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 -0.923013 -1.527711 0.627925 2 6 0 -1.531699 -0.740340 -0.240194 3 1 0 -0.985192 -2.595896 0.547658 4 1 0 -0.340229 -1.147250 1.443734 5 1 0 -2.096220 -1.190967 -1.036629 6 6 0 -1.532597 0.737066 -0.241246 7 6 0 -0.926701 1.526413 0.627027 8 1 0 -2.096070 1.185876 -1.039443 9 1 0 -0.989864 2.594407 0.545022 10 1 0 -0.345464 1.147824 1.444811 11 6 0 2.350130 0.659804 -0.399274 12 6 0 2.350714 -0.655456 -0.400693 13 1 0 1.753223 1.225231 -1.088434 14 1 0 2.941282 1.227234 0.295989 15 1 0 2.942373 -1.223859 0.293345 16 1 0 1.754297 -1.219934 -1.091054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320638 0.000000 3 H 1.072999 2.088653 0.000000 4 H 1.072349 2.102568 1.821401 0.000000 5 H 2.064110 1.075201 2.391270 3.039344 0.000000 6 C 2.501253 1.477407 3.468524 2.794915 2.160467 7 C 3.054127 2.501253 4.123488 2.856472 3.394066 8 H 3.394074 2.160468 4.249087 3.833096 2.376845 9 H 4.123494 3.468528 5.190305 3.902526 4.249082 10 H 2.856459 2.794917 3.902509 2.295080 3.833097 11 C 4.068639 4.129686 4.756115 3.728291 4.858148 12 C 3.540645 3.886656 3.974033 3.299234 4.523981 13 H 4.205569 3.920930 4.977622 4.052540 4.545207 14 H 4.757381 4.915933 5.486060 4.209965 5.744562 15 H 3.891719 4.531642 4.168084 3.479187 5.211269 16 H 3.196499 3.428082 3.476125 3.288993 3.851011 6 7 8 9 10 6 C 0.000000 7 C 1.320635 0.000000 8 H 1.075198 2.064101 0.000000 9 H 2.088658 1.072998 2.391271 0.000000 10 H 2.102569 1.072351 3.039341 1.821394 0.000000 11 C 3.886710 3.541458 4.522750 3.973656 3.302278 12 C 4.128516 4.069178 4.855141 4.755570 3.731900 13 H 3.428213 3.196171 3.849806 3.473808 3.290563 14 H 4.532602 3.893634 5.211527 4.169543 3.482642 15 H 4.914913 4.758684 5.741869 5.486801 4.214336 16 H 3.918635 4.204995 4.540476 4.975577 4.055353 11 12 13 14 15 11 C 0.000000 12 C 1.315261 0.000000 13 H 1.072822 2.089729 0.000000 14 H 1.074630 2.092525 1.824312 0.000000 15 H 2.092525 1.074630 3.053102 2.451095 0.000000 16 H 2.089735 1.072822 2.445167 3.053106 1.824308 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): 4.0297472 1.8830363 1.4353697 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 203.2920721275 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000390 0.000000 -0.000024 Rot= 1.000000 0.000001 -0.000212 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654617802 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696957. 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= 4.55D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 8.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 3.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-15 1.44D-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 -0.000464960 0.000004058 -0.000072566 2 6 -0.000736854 -0.000010268 0.000120870 3 1 -0.000043507 0.000000176 -0.000001351 4 1 -0.000021139 -0.000003404 -0.000031672 5 1 -0.000079850 0.000002220 0.000034730 6 6 -0.000725545 0.000007861 0.000112263 7 6 -0.000472183 -0.000003955 -0.000068150 8 1 -0.000077158 -0.000001662 0.000030432 9 1 -0.000042445 -0.000000033 -0.000002541 10 1 -0.000023687 0.000002596 -0.000026901 11 6 0.001146655 0.000338343 -0.000040300 12 6 0.001147837 -0.000336292 -0.000041929 13 1 0.000203491 -0.000159262 0.000412045 14 1 -0.000006883 -0.000158237 -0.000418421 15 1 -0.000007097 0.000159403 -0.000418485 16 1 0.000203325 0.000158456 0.000411977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147837 RMS 0.000332401 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 = 0.000000518 at pt 15 Maximum DWI gradient std dev = 0.172783373 at pt 139 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.58372 # 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 -0.930181 -1.527761 0.626740 2 6 0 -1.543257 -0.740421 -0.238325 3 1 0 -0.993336 -2.595938 0.547163 4 1 0 -0.342557 -1.147329 1.439124 5 1 0 -2.112327 -1.191014 -1.031523 6 6 0 -1.543943 0.737126 -0.239535 7 6 0 -0.934002 1.526452 0.625932 8 1 0 -2.111339 1.185896 -1.034958 9 1 0 -0.997735 2.594439 0.544316 10 1 0 -0.348660 1.147898 1.440839 11 6 0 2.368011 0.659845 -0.399821 12 6 0 2.368609 -0.655467 -0.401264 13 1 0 1.743760 1.225021 -1.064673 14 1 0 2.986676 1.227201 0.271281 15 1 0 2.987796 -1.223730 0.268591 16 1 0 1.744862 -1.219759 -1.067337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320645 0.000000 3 H 1.072997 2.088624 0.000000 4 H 1.072380 2.102639 1.821421 0.000000 5 H 2.064147 1.075192 2.391277 3.039423 0.000000 6 C 2.501370 1.477547 3.468628 2.795066 2.160562 7 C 3.054216 2.501368 4.123569 2.856605 3.394146 8 H 3.394158 2.160564 4.249154 3.833224 2.376912 9 H 4.123578 3.468633 5.190380 3.902662 4.249145 10 H 2.856585 2.795067 3.902636 2.295235 3.833223 11 C 4.088706 4.157504 4.774469 3.740959 4.888573 12 C 3.563665 3.916179 3.995950 3.313515 4.556624 13 H 4.193882 3.917945 4.968847 4.031100 4.550575 14 H 4.801869 4.965030 5.525668 4.252770 5.791795 15 H 3.946042 4.584865 4.220185 3.530898 5.263327 16 H 3.181292 3.424727 3.463843 3.262655 3.857463 6 7 8 9 10 6 C 0.000000 7 C 1.320642 0.000000 8 H 1.075188 2.064136 0.000000 9 H 2.088631 1.072996 2.391279 0.000000 10 H 2.102639 1.072382 3.039417 1.821410 0.000000 11 C 3.915999 3.564612 4.554636 3.995284 3.317608 12 C 4.156144 4.089393 4.884887 4.773708 3.745533 13 H 3.424600 3.181102 3.855413 3.461206 3.265235 14 H 4.585588 3.948043 5.262863 4.221306 3.535339 15 H 4.963850 4.803300 5.788498 5.526201 4.258018 16 H 3.915469 4.193465 4.545164 4.966627 4.034797 11 12 13 14 15 11 C 0.000000 12 C 1.315313 0.000000 13 H 1.072912 2.089685 0.000000 14 H 1.074717 2.092549 1.824723 0.000000 15 H 2.092549 1.074719 3.053129 2.450933 0.000000 16 H 2.089690 1.072912 2.444782 3.053132 1.824720 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): 4.0371276 1.8579978 1.4198112 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 202.9326936327 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000384 0.000000 -0.000021 Rot= 1.000000 0.000001 -0.000223 0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654809535 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. 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= 4.55D-02 9.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 7.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 3.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423347 0.000004685 -0.000081594 2 6 -0.000695036 -0.000010785 0.000115261 3 1 -0.000039983 0.000000222 -0.000001920 4 1 -0.000018621 -0.000003736 -0.000033318 5 1 -0.000075580 0.000002578 0.000035323 6 6 -0.000680239 0.000008021 0.000103738 7 6 -0.000433133 -0.000003941 -0.000075669 8 1 -0.000072179 -0.000001719 0.000029441 9 1 -0.000038635 0.000000016 -0.000003526 10 1 -0.000021828 0.000002632 -0.000026787 11 6 0.001064860 0.000388418 -0.000025176 12 6 0.001066669 -0.000386683 -0.000027316 13 1 0.000250140 -0.000183077 0.000453646 14 1 -0.000066318 -0.000181611 -0.000457605 15 1 -0.000066644 0.000182976 -0.000457856 16 1 0.000249875 0.000182004 0.000453358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066669 RMS 0.000324002 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 = 0.000000692 at pt 13 Maximum DWI gradient std dev = 0.208031985 at pt 137 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.84830 # 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 -0.937044 -1.527817 0.625395 2 6 0 -1.554662 -0.740498 -0.236468 3 1 0 -1.001237 -2.595986 0.546559 4 1 0 -0.344432 -1.147423 1.434208 5 1 0 -2.128437 -1.191054 -1.026276 6 6 0 -1.555056 0.737183 -0.237900 7 6 0 -0.941053 1.526501 0.624713 8 1 0 -2.126287 1.185909 -1.030582 9 1 0 -1.005264 2.594482 0.543415 10 1 0 -0.351743 1.147992 1.436818 11 6 0 2.385431 0.659883 -0.400176 12 6 0 2.386053 -0.655478 -0.401657 13 1 0 1.733280 1.224784 -1.038076 14 1 0 3.032176 1.227175 0.244103 15 1 0 3.033340 -1.223608 0.241342 16 1 0 1.734426 -1.219566 -1.040812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320656 0.000000 3 H 1.072995 2.088599 0.000000 4 H 1.072412 2.102714 1.821441 0.000000 5 H 2.064182 1.075181 2.391281 3.039501 0.000000 6 C 2.501489 1.477683 3.468733 2.795228 2.160649 7 C 3.054321 2.501486 4.123666 2.856765 3.394223 8 H 3.394241 2.160652 4.249216 3.833359 2.376968 9 H 4.123678 3.468739 5.190470 3.902828 4.249204 10 H 2.856736 2.795228 3.902790 2.295428 3.833355 11 C 4.108123 4.184759 4.792338 3.752795 4.918636 12 C 3.585915 3.945092 4.017265 3.326854 4.588857 13 H 4.180261 3.913499 4.958520 4.007049 4.555137 14 H 4.846656 5.014157 5.565649 4.296108 5.838974 15 H 4.000498 4.638045 4.272515 3.583025 5.315247 16 H 3.163545 3.419734 3.449366 3.233045 3.862996 6 7 8 9 10 6 C 0.000000 7 C 1.320652 0.000000 8 H 1.075177 2.064167 0.000000 9 H 2.088607 1.072994 2.391284 0.000000 10 H 2.102714 1.072413 3.039492 1.821425 0.000000 11 C 3.944584 3.587049 4.585817 4.016199 3.332405 12 C 4.183140 4.109027 4.914007 4.791287 3.758726 13 H 3.419237 3.163535 3.859770 3.446275 3.237023 14 H 4.638438 4.002625 5.313781 4.273176 3.588836 15 H 5.012758 4.848285 5.834836 5.565912 4.302608 16 H 3.910783 4.180077 4.548793 4.956071 4.011992 11 12 13 14 15 11 C 0.000000 12 C 1.315362 0.000000 13 H 1.073000 2.089623 0.000000 14 H 1.074800 2.092573 1.825135 0.000000 15 H 2.092574 1.074802 3.053143 2.450784 0.000000 16 H 2.089629 1.073001 2.444351 3.053146 1.825133 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): 4.0450144 1.8340917 1.4048034 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 202.5914232463 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000378 0.000000 -0.000019 Rot= 1.000000 0.000002 -0.000232 0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654993041 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. 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= 4.55D-02 9.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 7.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 2.92D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389464 0.000004990 -0.000086390 2 6 -0.000655658 -0.000010970 0.000109888 3 1 -0.000037172 0.000000289 -0.000002099 4 1 -0.000016949 -0.000003998 -0.000034100 5 1 -0.000071361 0.000002876 0.000035446 6 6 -0.000635999 0.000007670 0.000094251 7 6 -0.000402827 -0.000003405 -0.000078336 8 1 -0.000066956 -0.000001617 0.000027371 9 1 -0.000035427 0.000000079 -0.000004288 10 1 -0.000021092 0.000002499 -0.000025153 11 6 0.000992904 0.000436032 -0.000013842 12 6 0.000995573 -0.000434666 -0.000016679 13 1 0.000301387 -0.000205719 0.000487689 14 1 -0.000128694 -0.000203867 -0.000490123 15 1 -0.000129214 0.000205521 -0.000490680 16 1 0.000300950 0.000204284 0.000487046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995573 RMS 0.000319342 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 = 0.000000830 at pt 13 Maximum DWI gradient std dev = 0.243690308 at pt 136 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 11.11289 # 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 -0.943680 -1.527880 0.623956 2 6 0 -1.565895 -0.740572 -0.234627 3 1 0 -1.008991 -2.596037 0.545924 4 1 0 -0.345998 -1.147533 1.429097 5 1 0 -2.144460 -1.191089 -1.020938 6 6 0 -1.565878 0.737238 -0.236375 7 6 0 -0.947960 1.526560 0.623452 8 1 0 -2.140677 1.185915 -1.026482 9 1 0 -1.012503 2.594535 0.542358 10 1 0 -0.355015 1.148109 1.432977 11 6 0 2.402444 0.659916 -0.400393 12 6 0 2.403101 -0.655491 -0.401933 13 1 0 1.722303 1.224520 -1.008784 14 1 0 3.077362 1.227155 0.214487 15 1 0 3.078593 -1.223495 0.211615 16 1 0 1.723517 -1.219355 -1.011634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320670 0.000000 3 H 1.072994 2.088576 0.000000 4 H 1.072445 2.102794 1.821461 0.000000 5 H 2.064213 1.075169 2.391281 3.039578 0.000000 6 C 2.501611 1.477811 3.468838 2.795401 2.160727 7 C 3.054443 2.501606 4.123778 2.856956 3.394297 8 H 3.394323 2.160732 4.249275 3.833499 2.377013 9 H 4.123796 3.468846 5.190575 3.903025 4.249256 10 H 2.856914 2.795398 3.902970 2.295663 3.833492 11 C 4.127019 4.211479 4.809847 3.764019 4.948295 12 C 3.607555 3.973431 4.038133 3.339509 4.620643 13 H 4.165214 3.908088 4.947094 3.980925 4.559295 14 H 4.891489 5.062953 5.605794 4.339794 5.885712 15 H 4.054794 4.690801 4.324809 3.635362 5.366611 16 H 3.143928 3.413679 3.433342 3.200815 3.868091 6 7 8 9 10 6 C 0.000000 7 C 1.320664 0.000000 8 H 1.075162 2.064194 0.000000 9 H 2.088588 1.072992 2.391286 0.000000 10 H 2.102793 1.072445 3.039565 1.821438 0.000000 11 C 3.972463 3.608952 4.616125 4.036507 3.347112 12 C 4.209501 4.128240 4.942343 4.808399 3.771879 13 H 3.412652 3.144157 3.863213 3.429598 3.206756 14 H 4.690733 4.057106 5.363734 4.324838 3.643100 15 H 5.061253 4.893418 5.880384 5.605694 4.348091 16 H 3.905049 4.165375 4.551652 4.944335 3.987644 11 12 13 14 15 11 C 0.000000 12 C 1.315408 0.000000 13 H 1.073084 2.089544 0.000000 14 H 1.074873 2.092596 1.825537 0.000000 15 H 2.092598 1.074877 3.053142 2.450652 0.000000 16 H 2.089549 1.073085 2.443877 3.053143 1.825537 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): 4.0532482 1.8111858 1.3902997 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 202.2658686445 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000370 0.000000 -0.000017 Rot= 1.000000 0.000002 -0.000238 0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655168984 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696783. 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= 4.55D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362254 0.000005026 -0.000086890 2 6 -0.000618024 -0.000010753 0.000104752 3 1 -0.000035010 0.000000383 -0.000001849 4 1 -0.000015945 -0.000004182 -0.000034034 5 1 -0.000067194 0.000003118 0.000035125 6 6 -0.000591510 0.000006698 0.000083261 7 6 -0.000380663 -0.000002316 -0.000075792 8 1 -0.000061325 -0.000001337 0.000024020 9 1 -0.000032705 0.000000151 -0.000004853 10 1 -0.000021484 0.000002173 -0.000021797 11 6 0.000929088 0.000478611 -0.000006142 12 6 0.000932982 -0.000477669 -0.000009976 13 1 0.000354653 -0.000225974 0.000511430 14 1 -0.000191835 -0.000223828 -0.000513216 15 1 -0.000192673 0.000225899 -0.000514245 16 1 0.000353898 0.000223999 0.000510208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932982 RMS 0.000316959 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 = 0.000000979 at pt 11 Maximum DWI gradient std dev = 0.278379983 at pt 90 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 11.37747 # OF POINTS ALONG THE PATH = 43 # 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 -0.950178 -1.527946 0.622491 2 6 0 -1.576954 -0.740642 -0.232795 3 1 0 -1.016719 -2.596091 0.545356 4 1 0 -0.347389 -1.147655 1.423889 5 1 0 -2.160345 -1.191118 -1.015537 6 6 0 -1.576354 0.737289 -0.234998 7 6 0 -0.954850 1.526633 0.622242 8 1 0 -2.154234 1.185912 -1.022863 9 1 0 -1.019506 2.594600 0.541181 10 1 0 -0.358847 1.148250 1.429595 11 6 0 2.419126 0.659942 -0.400527 12 6 0 2.419836 -0.655506 -0.402161 13 1 0 1.711388 1.224232 -0.977030 14 1 0 3.121829 1.227141 0.182548 15 1 0 3.123158 -1.223398 0.179499 16 1 0 1.712705 -1.219130 -0.980063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320685 0.000000 3 H 1.072992 2.088557 0.000000 4 H 1.072480 2.102876 1.821481 0.000000 5 H 2.064241 1.075155 2.391279 3.039654 0.000000 6 C 2.501734 1.477934 3.468944 2.795581 2.160797 7 C 3.054582 2.501727 4.123905 2.857177 3.394364 8 H 3.394402 2.160804 4.249329 3.833643 2.377050 9 H 4.123931 3.468953 5.190694 3.903253 4.249300 10 H 2.857116 2.795575 3.903174 2.295940 3.833628 11 C 4.145556 4.237738 4.827161 3.774852 4.977572 12 C 3.628782 4.001282 4.058764 3.351746 4.652007 13 H 4.149324 3.902282 4.935089 3.953331 4.563520 14 H 4.936122 5.111090 5.645912 4.383613 5.931674 15 H 4.108657 4.742794 4.376839 3.687675 5.417062 16 H 3.123218 3.407229 3.416530 3.166715 3.873313 6 7 8 9 10 6 C 0.000000 7 C 1.320678 0.000000 8 H 1.075146 2.064215 0.000000 9 H 2.088573 1.072990 2.391285 0.000000 10 H 2.102875 1.072479 3.039636 1.821450 0.000000 11 C 3.999655 3.630554 4.645382 4.056342 3.362280 12 C 4.235251 4.147244 4.969729 4.825159 3.785492 13 H 3.405432 3.123771 3.866084 3.411841 3.175452 14 H 4.742069 4.111245 5.412168 4.375982 3.698170 15 H 5.108964 4.938506 5.924637 5.645316 4.394521 16 H 3.898795 4.149993 4.554039 4.931906 3.962609 11 12 13 14 15 11 C 0.000000 12 C 1.315450 0.000000 13 H 1.073160 2.089447 0.000000 14 H 1.074934 2.092616 1.825918 0.000000 15 H 2.092621 1.074939 3.053121 2.450542 0.000000 16 H 2.089451 1.073162 2.443364 3.053120 1.825920 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): 4.0616380 1.7891206 1.3762378 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 201.9529326858 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000362 0.000001 -0.000016 Rot= 1.000000 0.000003 -0.000240 0.000002 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655337526 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. 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= 4.55D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 3.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 2.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000340354 0.000004895 -0.000083178 2 6 -0.000581609 -0.000010144 0.000100038 3 1 -0.000033444 0.000000549 -0.000001111 4 1 -0.000015415 -0.000004311 -0.000033335 5 1 -0.000063120 0.000003334 0.000034509 6 6 -0.000545283 0.000005062 0.000070115 7 6 -0.000365974 -0.000000680 -0.000067664 8 1 -0.000055039 -0.000000889 0.000019220 9 1 -0.000030328 0.000000201 -0.000005264 10 1 -0.000023112 0.000001673 -0.000016627 11 6 0.000871521 0.000513855 -0.000001860 12 6 0.000877232 -0.000513463 -0.000007178 13 1 0.000407007 -0.000242794 0.000522864 14 1 -0.000253201 -0.000240411 -0.000524744 15 1 -0.000254577 0.000243138 -0.000526513 16 1 0.000405696 0.000239986 0.000520727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877232 RMS 0.000315283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001077 at pt 13 Maximum DWI gradient std dev = 0.311622188 at pt 89 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 11.64204 # OF POINTS ALONG THE PATH = 44 # 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 -0.956627 -1.528013 0.621070 2 6 0 -1.587860 -0.740708 -0.230957 3 1 0 -1.024575 -2.596143 0.544978 4 1 0 -0.348686 -1.147782 1.418645 5 1 0 -2.176110 -1.191143 -1.010056 6 6 0 -1.586413 0.737337 -0.233829 7 6 0 -0.961878 1.526718 0.621194 8 1 0 -2.166612 1.185899 -1.019997 9 1 0 -1.026319 2.594679 0.539909 10 1 0 -0.363703 1.148415 1.427025 11 6 0 2.435575 0.659959 -0.400636 12 6 0 2.436361 -0.655526 -0.402421 13 1 0 1.701098 1.223923 -0.943135 14 1 0 3.165196 1.227133 0.148494 15 1 0 3.166671 -1.223323 0.145162 16 1 0 1.702568 -1.218896 -0.946464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320702 0.000000 3 H 1.072990 2.088541 0.000000 4 H 1.072518 2.102962 1.821502 0.000000 5 H 2.064266 1.075140 2.391274 3.039729 0.000000 6 C 2.501857 1.478048 3.469047 2.795767 2.160857 7 C 3.054736 2.501846 4.124042 2.857426 3.394422 8 H 3.394478 2.160868 4.249381 3.833784 2.377081 9 H 4.124080 3.469058 5.190825 3.903509 4.249336 10 H 2.857339 2.795755 3.903392 2.296261 3.833759 11 C 4.163909 4.263647 4.844484 3.785474 5.006557 12 C 3.649814 4.028773 4.079417 3.363790 4.683055 13 H 4.133206 3.896693 4.923076 3.924869 4.568344 14 H 4.980319 5.158286 5.685844 4.427287 5.976608 15 H 4.161840 4.793741 4.428435 3.739679 5.466341 16 H 3.102263 3.401107 3.399782 3.131524 3.879299 6 7 8 9 10 6 C 0.000000 7 C 1.320693 0.000000 8 H 1.075128 2.064231 0.000000 9 H 2.088563 1.072987 2.391284 0.000000 10 H 2.102959 1.072515 3.039704 1.821460 0.000000 11 C 4.026189 3.652135 4.673366 4.075840 3.378593 12 C 4.260423 4.166294 4.995960 4.841691 3.800189 13 H 3.398177 3.103264 3.868661 3.393699 3.144322 14 H 4.792062 4.164846 5.458503 4.426306 3.754193 15 H 5.155544 4.983398 5.967065 5.684552 4.442055 16 H 3.892569 4.134637 4.556205 4.919297 3.937904 11 12 13 14 15 11 C 0.000000 12 C 1.315487 0.000000 13 H 1.073227 2.089333 0.000000 14 H 1.074978 2.092632 1.826266 0.000000 15 H 2.092642 1.074985 3.053082 2.450458 0.000000 16 H 2.089336 1.073230 2.442822 3.053076 1.826271 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): 4.0699657 1.7677219 1.3625462 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 201.6490201066 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000353 0.000001 -0.000016 Rot= 1.000000 0.000005 -0.000238 0.000002 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655498387 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.13D-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= 1.84D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 1.33D-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 -0.000322027 0.000004790 -0.000075627 2 6 -0.000546308 -0.000009221 0.000096209 3 1 -0.000032432 0.000000853 0.000000216 4 1 -0.000015103 -0.000004462 -0.000032462 5 1 -0.000059229 0.000003600 0.000033968 6 6 -0.000495659 0.000002806 0.000053948 7 6 -0.000358130 0.000001436 -0.000053580 8 1 -0.000047681 -0.000000350 0.000012889 9 1 -0.000028110 0.000000169 -0.000005573 10 1 -0.000026278 0.000001100 -0.000009706 11 6 0.000818136 0.000539794 -0.000000684 12 6 0.000826654 -0.000540155 -0.000008289 13 1 0.000455320 -0.000255366 0.000520886 14 1 -0.000309941 -0.000252632 -0.000523285 15 1 -0.000312236 0.000256429 -0.000526214 16 1 0.000453023 0.000251207 0.000517304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826654 RMS 0.000312837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001156 at pt 13 Maximum DWI gradient std dev = 0.343066728 at pt 132 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 11.90659 # OF POINTS ALONG THE PATH = 45 # 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 -0.963104 -1.528073 0.619757 2 6 0 -1.598664 -0.740767 -0.229073 3 1 0 -1.032752 -2.596183 0.544957 4 1 0 -0.349856 -1.147901 1.413344 5 1 0 -2.191884 -1.191163 -1.004396 6 6 0 -1.595958 0.737378 -0.232950 7 6 0 -0.969229 1.526819 0.620436 8 1 0 -2.177338 1.185870 -1.018260 9 1 0 -1.032958 2.594773 0.538539 10 1 0 -0.370192 1.148607 1.425723 11 6 0 2.451888 0.659962 -0.400776 12 6 0 2.452793 -0.655553 -0.402806 13 1 0 1.691965 1.223597 -0.907500 14 1 0 3.207111 1.227124 0.112639 15 1 0 3.208807 -1.223276 0.108846 16 1 0 1.693672 -1.218663 -0.911318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320720 0.000000 3 H 1.072988 2.088528 0.000000 4 H 1.072559 2.103048 1.821527 0.000000 5 H 2.064287 1.075124 2.391268 3.039803 0.000000 6 C 2.501976 1.478153 3.469146 2.795949 2.160910 7 C 3.054898 2.501959 4.124182 2.857700 3.394465 8 H 3.394547 2.160928 4.249429 3.833911 2.377118 9 H 4.124238 3.469160 5.190959 3.903783 4.249361 10 H 2.857576 2.795930 3.903612 2.296631 3.833870 11 C 4.182243 4.289347 4.862058 3.795942 5.035439 12 C 3.670869 4.056076 4.100405 3.375744 4.714002 13 H 4.117474 3.891944 4.911663 3.896069 4.574357 14 H 5.023840 5.204309 5.725470 4.470413 6.020384 15 H 4.214115 4.843426 4.479496 3.790973 5.514327 16 H 3.081944 3.396074 3.384034 3.095976 3.886768 6 7 8 9 10 6 C 0.000000 7 C 1.320709 0.000000 8 H 1.075109 2.064243 0.000000 9 H 2.088558 1.072984 2.391283 0.000000 10 H 2.103046 1.072556 3.039772 1.821469 0.000000 11 C 4.052063 3.674011 4.699744 4.095114 3.396912 12 C 4.285031 4.185691 5.020730 4.858107 3.816773 13 H 3.391440 3.083584 3.871072 3.375849 3.114811 14 H 4.840325 4.217759 5.502083 4.475493 3.811490 15 H 5.200649 5.027994 6.007071 5.723172 4.491016 16 H 3.886894 4.120071 4.558281 4.907024 3.914750 11 12 13 14 15 11 C 0.000000 12 C 1.315517 0.000000 13 H 1.073283 2.089205 0.000000 14 H 1.075002 2.092642 1.826571 0.000000 15 H 2.092660 1.075013 3.053024 2.450403 0.000000 16 H 2.089205 1.073286 2.442264 3.053009 1.826579 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): 4.0779894 1.7468168 1.3491536 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 201.3503225288 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000345 0.000001 -0.000016 Rot= 1.000000 0.000007 -0.000233 0.000004 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655650953 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-15 1.30D-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 -0.000304977 0.000004998 -0.000065011 2 6 -0.000512797 -0.000008128 0.000094191 3 1 -0.000031953 0.000001451 0.000002304 4 1 -0.000014690 -0.000004804 -0.000032303 5 1 -0.000055709 0.000004077 0.000034211 6 6 -0.000440697 0.000000105 0.000033505 7 6 -0.000356658 0.000003864 -0.000033049 8 1 -0.000038495 0.000000065 0.000005127 9 1 -0.000025774 -0.000000098 -0.000005835 10 1 -0.000031724 0.000000733 -0.000001432 11 6 0.000766700 0.000554580 -0.000002121 12 6 0.000779728 -0.000556034 -0.000013361 13 1 0.000496239 -0.000263068 0.000505278 14 1 -0.000358746 -0.000259466 -0.000508077 15 1 -0.000362636 0.000265082 -0.000512841 16 1 0.000492191 0.000256645 0.000499413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779728 RMS 0.000308308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001189 at pt 13 Maximum DWI gradient std dev = 0.372517363 at pt 174 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 12.17112 # OF POINTS ALONG THE PATH = 46 # 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 -0.969645 -1.528116 0.618601 2 6 0 -1.609457 -0.740818 -0.227065 3 1 0 -1.041505 -2.596196 0.545530 4 1 0 -0.350652 -1.147993 1.407801 5 1 0 -2.207987 -1.191180 -0.998296 6 6 0 -1.604819 0.737412 -0.232495 7 6 0 -0.977128 1.526938 0.620129 8 1 0 -2.185688 1.185814 -1.018211 9 1 0 -1.039373 2.594882 0.537024 10 1 0 -0.379172 1.148833 1.426331 11 6 0 2.468148 0.659943 -0.400991 12 6 0 2.469237 -0.655595 -0.403429 13 1 0 1.684464 1.223254 -0.870614 14 1 0 3.247229 1.227107 0.075443 15 1 0 3.249268 -1.223266 0.070881 16 1 0 1.686542 -1.218446 -0.875254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320737 0.000000 3 H 1.072986 2.088516 0.000000 4 H 1.072605 2.103133 1.821559 0.000000 5 H 2.064309 1.075110 2.391266 3.039879 0.000000 6 C 2.502084 1.478247 3.469235 2.796115 2.160956 7 C 3.055063 2.502058 4.124311 2.857999 3.394478 8 H 3.394602 2.160987 4.249475 3.833999 2.377182 9 H 4.124394 3.469254 5.191086 3.904063 4.249369 10 H 2.857821 2.796087 3.903810 2.297078 3.833933 11 C 4.200665 4.315003 4.880165 3.806048 5.064551 12 C 3.692120 4.083396 4.122107 3.387446 4.745224 13 H 4.102693 3.888657 4.901486 3.867258 4.582245 14 H 5.066389 5.248966 5.764708 4.512320 6.063036 15 H 4.265227 4.891702 4.530007 3.840892 5.561098 16 H 3.063140 3.392918 3.370321 3.060631 3.896568 6 7 8 9 10 6 C 0.000000 7 C 1.320725 0.000000 8 H 1.075092 2.064253 0.000000 9 H 2.088560 1.072980 2.391290 0.000000 10 H 2.103136 1.072603 3.039844 1.821481 0.000000 11 C 4.077187 3.696525 4.723949 4.114191 3.418384 12 C 4.309016 4.205776 5.043518 4.874464 3.836328 13 H 3.385649 3.065716 3.873146 3.358884 3.088703 14 H 4.886409 4.269868 5.542054 4.523143 3.870634 15 H 5.243897 5.072250 6.043884 5.760902 4.541990 16 H 3.882213 4.107121 4.560160 4.895571 3.894673 11 12 13 14 15 11 C 0.000000 12 C 1.315540 0.000000 13 H 1.073325 2.089067 0.000000 14 H 1.075003 2.092643 1.826820 0.000000 15 H 2.092674 1.075020 3.052946 2.450378 0.000000 16 H 2.089061 1.073328 2.441705 3.052916 1.826830 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): 4.0854475 1.7262589 1.3360040 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 201.0532665852 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000335 0.000001 -0.000015 Rot= 1.000000 0.000011 -0.000223 0.000005 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655794498 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 6.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.27D-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 -0.000285977 0.000005948 -0.000052634 2 6 -0.000483196 -0.000007050 0.000095644 3 1 -0.000032008 0.000002730 0.000005486 4 1 -0.000013876 -0.000005732 -0.000034555 5 1 -0.000052860 0.000005130 0.000036592 6 6 -0.000377941 -0.000002589 0.000006755 7 6 -0.000361449 0.000006179 -0.000005136 8 1 -0.000025933 -0.000000233 -0.000003466 9 1 -0.000022851 -0.000001015 -0.000006062 10 1 -0.000041239 0.000001293 0.000006938 11 6 0.000714820 0.000556045 -0.000005349 12 6 0.000735332 -0.000559171 -0.000022533 13 1 0.000525968 -0.000265360 0.000476612 14 1 -0.000395450 -0.000259598 -0.000478857 15 1 -0.000402141 0.000268369 -0.000486557 16 1 0.000518801 0.000255055 0.000467120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735332 RMS 0.000300512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001181 at pt 13 Maximum DWI gradient std dev = 0.399459864 at pt 173 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 12.43559 # OF POINTS ALONG THE PATH = 47 # 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 -0.976197 -1.528118 0.617612 2 6 0 -1.620390 -0.740856 -0.224781 3 1 0 -1.051180 -2.596152 0.547062 4 1 0 -0.350401 -1.148025 1.401519 5 1 0 -2.225082 -1.191189 -0.991195 6 6 0 -1.612689 0.737432 -0.232684 7 6 0 -0.985853 1.527083 0.620480 8 1 0 -2.190479 1.185705 -1.020728 9 1 0 -1.045371 2.595011 0.535223 10 1 0 -0.391926 1.149110 1.429797 11 6 0 2.484369 0.659886 -0.401294 12 6 0 2.485757 -0.655665 -0.404428 13 1 0 1.678965 1.222884 -0.833073 14 1 0 3.285148 1.227070 0.037594 15 1 0 3.287745 -1.223306 0.031722 16 1 0 1.681647 -1.218272 -0.839122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320755 0.000000 3 H 1.072985 2.088508 0.000000 4 H 1.072660 2.103214 1.821609 0.000000 5 H 2.064340 1.075101 2.391277 3.039962 0.000000 6 C 2.502168 1.478330 3.469306 2.796236 2.161005 7 C 3.055218 2.502130 4.124406 2.858325 3.394435 8 H 3.394625 2.161058 4.249519 3.833988 2.377330 9 H 4.124533 3.469332 5.191181 3.904328 4.249351 10 H 2.858071 2.796199 3.903950 2.297685 3.833884 11 C 4.219129 4.340770 4.899110 3.815049 5.094448 12 C 3.713606 4.110958 4.144968 3.398185 4.777352 13 H 4.089302 3.887421 4.893211 3.838351 4.592857 14 H 5.107499 5.292058 5.803476 4.551768 6.104836 15 H 4.314786 4.938455 4.580017 3.888203 5.607019 16 H 3.046673 3.392461 3.359823 3.025661 3.909782 6 7 8 9 10 6 C 0.000000 7 C 1.320743 0.000000 8 H 1.075083 2.064274 0.000000 9 H 2.088572 1.072978 2.391318 0.000000 10 H 2.103232 1.072664 3.039935 1.821506 0.000000 11 C 4.101260 3.720013 4.744933 4.132897 3.444605 12 C 4.332145 4.226926 5.063364 4.890675 3.860396 13 H 3.380994 3.050674 3.874170 3.343198 3.068324 14 H 4.929666 4.321020 5.577119 4.568621 3.932579 15 H 5.284758 5.116143 6.076342 5.797323 4.595971 16 H 3.878814 4.096702 4.561299 4.885344 3.879716 11 12 13 14 15 11 C 0.000000 12 C 1.315555 0.000000 13 H 1.073348 2.088922 0.000000 14 H 1.074973 2.092629 1.826993 0.000000 15 H 2.092684 1.075001 3.052850 2.450384 0.000000 16 H 2.088907 1.073349 2.441165 3.052792 1.827004 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): 4.0920670 1.7059804 1.3230885 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 200.7554394355 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000322 0.000001 -0.000015 Rot= 1.000000 0.000018 -0.000208 0.000009 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655928559 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696541. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 6.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.25D-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 -0.000260082 0.000008344 -0.000040307 2 6 -0.000462295 -0.000006172 0.000103261 3 1 -0.000032546 0.000005769 0.000010472 4 1 -0.000012852 -0.000008276 -0.000042778 5 1 -0.000050901 0.000007688 0.000043865 6 6 -0.000304016 -0.000004121 -0.000029906 7 6 -0.000373022 0.000007209 0.000032394 8 1 -0.000006506 -0.000002866 -0.000010694 9 1 -0.000018420 -0.000003755 -0.000006009 10 1 -0.000059230 0.000004712 0.000011654 11 6 0.000660012 0.000540706 -0.000008984 12 6 0.000693203 -0.000546505 -0.000036178 13 1 0.000539514 -0.000261463 0.000435976 14 1 -0.000414037 -0.000250903 -0.000435532 15 1 -0.000425642 0.000265181 -0.000447953 16 1 0.000526821 0.000244452 0.000420717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693203 RMS 0.000288242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001134 at pt 81 Maximum DWI gradient std dev = 0.421783723 at pt 171 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 12.69994 # OF POINTS ALONG THE PATH = 48 # 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 -0.982505 -1.528044 0.616724 2 6 0 -1.631683 -0.740870 -0.221943 3 1 0 -1.062222 -2.595993 0.550119 4 1 0 -0.347672 -1.147943 1.393427 5 1 0 -2.244388 -1.191165 -0.981998 6 6 0 -1.619000 0.737425 -0.233876 7 6 0 -0.995726 1.527267 0.621753 8 1 0 -2.189746 1.185481 -1.027181 9 1 0 -1.050469 2.595157 0.532838 10 1 0 -0.410398 1.149475 1.437519 11 6 0 2.500379 0.659768 -0.401638 12 6 0 2.502268 -0.655787 -0.405977 13 1 0 1.675656 1.222461 -0.795683 14 1 0 3.320243 1.226994 0.000220 15 1 0 3.323771 -1.223407 -0.007917 16 1 0 1.679350 -1.218190 -0.804175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320772 0.000000 3 H 1.072989 2.088504 0.000000 4 H 1.072733 2.103286 1.821702 0.000000 5 H 2.064400 1.075107 2.391326 3.040072 0.000000 6 C 2.502199 1.478398 3.469342 2.796248 2.161077 7 C 3.055345 2.502142 4.124419 2.858707 3.394267 8 H 3.394566 2.161174 4.249557 3.833725 2.377703 9 H 4.124615 3.469378 5.191193 3.904527 4.249283 10 H 2.858342 2.796204 3.903958 2.298697 3.833559 11 C 4.237224 4.366694 4.919141 3.821187 5.125971 12 C 3.735023 4.138921 4.169426 3.406205 4.811359 13 H 4.077499 3.888746 4.887510 3.808527 4.607282 14 H 5.146256 5.333237 5.841542 4.586388 6.146329 15 H 4.361995 4.983491 4.629506 3.930516 5.652811 16 H 3.033222 3.395551 3.353903 2.990519 3.927858 6 7 8 9 10 6 C 0.000000 7 C 1.320766 0.000000 8 H 1.075099 2.064336 0.000000 9 H 2.088599 1.072982 2.391401 0.000000 10 H 2.103346 1.072758 3.040085 1.821575 0.000000 11 C 4.123525 3.744681 4.760773 4.150602 3.477778 12 C 4.353793 4.249461 5.078500 4.906317 3.891153 13 H 3.377225 3.039459 3.872505 3.328817 3.056819 14 H 4.968964 4.370818 5.605110 4.610713 3.998690 15 H 5.322303 5.159530 6.102501 5.831623 4.654447 16 H 3.876697 4.089845 4.560402 4.876590 3.872735 11 12 13 14 15 11 C 0.000000 12 C 1.315563 0.000000 13 H 1.073342 2.088773 0.000000 14 H 1.074901 2.092592 1.827060 0.000000 15 H 2.092687 1.074947 3.052725 2.450417 0.000000 16 H 2.088744 1.073338 2.440669 3.052623 1.827067 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): 4.0975933 1.6861188 1.3105235 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 200.4578513736 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000305 0.000002 -0.000013 Rot= 1.000000 0.000029 -0.000188 0.000014 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656053725 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000219127 0.000013525 -0.000029548 2 6 -0.000459695 -0.000005605 0.000120622 3 1 -0.000033131 0.000013602 0.000018862 4 1 -0.000014232 -0.000015343 -0.000065102 5 1 -0.000048935 0.000014311 0.000062063 6 6 -0.000214468 -0.000001600 -0.000083039 7 6 -0.000392554 0.000003755 0.000085031 8 1 0.000027798 -0.000012232 -0.000009601 9 1 -0.000010568 -0.000011611 -0.000004475 10 1 -0.000096243 0.000016105 0.000001868 11 6 0.000600180 0.000501487 -0.000010735 12 6 0.000654658 -0.000511704 -0.000055274 13 1 0.000528503 -0.000249384 0.000384279 14 1 -0.000404388 -0.000229483 -0.000377552 15 1 -0.000424251 0.000253021 -0.000397442 16 1 0.000506454 0.000221155 0.000360042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654658 RMS 0.000270146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001059 at pt 85 Maximum DWI gradient std dev = 0.432154789 at pt 85 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 12.96403 # OF POINTS ALONG THE PATH = 49 # 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 -0.987967 -1.527832 0.615730 2 6 0 -1.643555 -0.740829 -0.218126 3 1 0 -1.075006 -2.595605 0.555462 4 1 0 -0.340075 -1.147671 1.381708 5 1 0 -2.267665 -1.191021 -0.968966 6 6 0 -1.622825 0.737361 -0.236557 7 6 0 -1.006977 1.527506 0.624211 8 1 0 -2.180658 1.184998 -1.039330 9 1 0 -1.053727 2.595291 0.529407 10 1 0 -0.437056 1.149992 1.451161 11 6 0 2.515594 0.659547 -0.401866 12 6 0 2.518318 -0.655998 -0.408245 13 1 0 1.674395 1.221921 -0.759718 14 1 0 3.351351 1.226866 -0.034735 15 1 0 3.356428 -1.223572 -0.046710 16 1 0 1.679767 -1.218285 -0.772361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320789 0.000000 3 H 1.073009 2.088512 0.000000 4 H 1.072851 2.103342 1.821900 0.000000 5 H 2.064541 1.075149 2.391480 3.040255 0.000000 6 C 2.502106 1.478450 3.469303 2.795992 2.161226 7 C 3.055409 2.502022 4.124246 2.859219 3.393809 8 H 3.394286 2.161404 4.249564 3.832821 2.378653 9 H 4.124550 3.469352 5.191005 3.904545 4.249109 10 H 2.858704 2.795955 3.903685 2.300757 3.832556 11 C 4.253830 4.392418 4.940132 3.821258 5.160017 12 C 3.755350 4.167078 4.195568 3.408238 4.848330 13 H 4.067083 3.892879 4.884917 3.776077 4.626652 14 H 5.180844 5.371643 5.878117 4.612088 6.188078 15 H 4.405130 5.026158 4.677895 3.963619 5.699302 16 H 3.023148 3.402883 3.353938 2.953770 3.952420 6 7 8 9 10 6 C 0.000000 7 C 1.320804 0.000000 8 H 1.075175 2.064512 0.000000 9 H 2.088655 1.073004 2.391618 0.000000 10 H 2.103499 1.072927 3.040382 1.821758 0.000000 11 C 4.142451 3.770237 4.768358 4.165864 3.520282 12 C 4.372642 4.273332 5.086051 4.920323 3.931060 13 H 3.373449 3.032886 3.865356 3.315213 3.058004 14 H 5.002278 4.418101 5.622641 4.647102 4.070114 15 H 5.354836 5.201718 6.119300 5.862175 4.718893 16 H 3.875404 4.087588 4.555208 4.869286 3.877335 11 12 13 14 15 11 C 0.000000 12 C 1.315564 0.000000 13 H 1.073284 2.088616 0.000000 14 H 1.074767 2.092517 1.826967 0.000000 15 H 2.092672 1.074838 3.052548 2.450472 0.000000 16 H 2.088571 1.073273 2.440244 3.052384 1.826962 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): 4.1018975 1.6672707 1.2987056 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 200.1696833666 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= 6.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000276 0.000003 -0.000008 Rot= 1.000000 0.000046 -0.000160 0.000021 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656173230 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 6.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150745 0.000024192 -0.000019112 2 6 -0.000490975 -0.000005438 0.000150182 3 1 -0.000031995 0.000033260 0.000033722 4 1 -0.000027809 -0.000033968 -0.000118206 5 1 -0.000042021 0.000031122 0.000103135 6 6 -0.000105759 0.000010695 -0.000162507 7 6 -0.000421155 -0.000011043 0.000163306 8 1 0.000091893 -0.000037931 0.000016755 9 1 0.000003979 -0.000032061 0.000002082 10 1 -0.000172136 0.000046392 -0.000047602 11 6 0.000535676 0.000425399 -0.000007082 12 6 0.000622929 -0.000442947 -0.000082012 13 1 0.000478183 -0.000224195 0.000321575 14 1 -0.000350646 -0.000189458 -0.000304061 15 1 -0.000382174 0.000226346 -0.000334798 16 1 0.000442754 0.000179635 0.000284624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622929 RMS 0.000246570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000867 at pt 89 Maximum DWI gradient std dev = 0.410250514 at pt 85 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26353 NET REACTION COORDINATE UP TO THIS POINT = 13.22756 # OF POINTS ALONG THE PATH = 50 # 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 -0.991734 -1.527404 0.614320 2 6 0 -1.655954 -0.740670 -0.212962 3 1 0 -1.089326 -2.594811 0.563657 4 1 0 -0.325371 -1.147146 1.364505 5 1 0 -2.296147 -1.190542 -0.950487 6 6 0 -1.623233 0.737174 -0.241030 7 6 0 -1.019405 1.527795 0.627872 8 1 0 -2.160939 1.183984 -1.058097 9 1 0 -1.053994 2.595310 0.524624 10 1 0 -0.473317 1.150731 1.471304 11 6 0 2.528967 0.659188 -0.401723 12 6 0 2.532984 -0.656333 -0.411275 13 1 0 1.674586 1.221169 -0.727098 14 1 0 3.376859 1.226695 -0.064508 15 1 0 3.384330 -1.223767 -0.082451 16 1 0 1.682543 -1.218665 -0.746199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320808 0.000000 3 H 1.073056 2.088551 0.000000 4 H 1.073039 2.103349 1.822283 0.000000 5 H 2.064846 1.075256 2.391866 3.040564 0.000000 6 C 2.501745 1.478473 3.469107 2.795148 2.161535 7 C 3.055354 2.501626 4.123699 2.860004 3.392734 8 H 3.393471 2.161841 4.249440 3.830468 2.380806 9 H 4.124159 3.469171 5.190388 3.904135 4.248714 10 H 2.859298 2.795135 3.902868 2.305111 3.830057 11 C 4.267185 4.416877 4.961100 3.811778 5.196573 12 C 3.772830 4.194478 4.222477 3.400659 4.888418 13 H 4.057502 3.899442 4.885382 3.739458 4.651126 14 H 5.208693 5.405717 5.911456 4.624252 6.229847 15 H 4.441580 5.065065 4.723433 3.982642 5.746513 16 H 3.016304 3.414438 3.360470 2.914087 3.984030 6 7 8 9 10 6 C 0.000000 7 C 1.320864 0.000000 8 H 1.075345 2.064897 0.000000 9 H 2.088762 1.073054 2.392107 0.000000 10 H 2.103669 1.073203 3.040895 1.822140 0.000000 11 C 4.156040 3.795457 4.764605 4.176637 3.572612 12 C 4.386910 4.297640 5.083115 4.931075 3.980883 13 H 3.368400 3.031098 3.849961 3.301548 3.074316 14 H 5.027097 4.460627 5.626389 4.674681 4.145883 15 H 5.380160 5.241044 6.123656 5.886647 4.788929 16 H 3.874100 4.090433 4.543386 4.863130 3.896035 11 12 13 14 15 11 C 0.000000 12 C 1.315562 0.000000 13 H 1.073153 2.088445 0.000000 14 H 1.074569 2.092407 1.826688 0.000000 15 H 2.092630 1.074661 3.052295 2.450539 0.000000 16 H 2.088404 1.073146 2.439921 3.052081 1.826655 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): 4.1052351 1.6505563 1.2883413 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 199.9109196875 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= 6.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000232 0.000004 0.000000 Rot= 1.000000 0.000067 -0.000125 0.000031 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721045. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656294942 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696407. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.15D-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= 1.86D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 6.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 4.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-15 1.24D-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 -0.000047390 0.000043879 -0.000005494 2 6 -0.000566644 -0.000005921 0.000190457 3 1 -0.000025901 0.000071700 0.000057190 4 1 -0.000069094 -0.000071875 -0.000216972 5 1 -0.000021222 0.000064988 0.000177805 6 6 0.000018582 0.000035964 -0.000271930 7 6 -0.000460294 -0.000042521 0.000272183 8 1 0.000194347 -0.000088184 0.000085549 9 1 0.000026566 -0.000071851 0.000018108 10 1 -0.000297484 0.000104220 -0.000160801 11 6 0.000473254 0.000305726 0.000006114 12 6 0.000600547 -0.000334996 -0.000119359 13 1 0.000378329 -0.000181132 0.000251115 14 1 -0.000246803 -0.000130816 -0.000220200 15 1 -0.000288225 0.000180354 -0.000263726 16 1 0.000331432 0.000120463 0.000199958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600547 RMS 0.000229638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 11 Maximum DWI gradient std dev = 0.330613331 at pt 87 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26313 NET REACTION COORDINATE UP TO THIS POINT = 13.49069 # OF POINTS ALONG THE PATH = 51 # 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 -0.993450 -1.526718 0.612322 2 6 0 -1.668484 -0.740306 -0.206492 3 1 0 -1.104181 -2.593435 0.574485 4 1 0 -0.303947 -1.146397 1.341596 5 1 0 -2.328986 -1.189397 -0.926604 6 6 0 -1.620206 0.736784 -0.246972 7 6 0 -1.032386 1.528094 0.632313 8 1 0 -2.131384 1.182101 -1.081975 9 1 0 -1.050931 2.595037 0.518865 10 1 0 -0.517668 1.151737 1.495941 11 6 0 2.539803 0.658685 -0.401051 12 6 0 2.545585 -0.656791 -0.414918 13 1 0 1.675495 1.220143 -0.699448 14 1 0 3.396107 1.226521 -0.087106 15 1 0 3.406850 -1.223921 -0.113168 16 1 0 1.686961 -1.219385 -0.727323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320821 0.000000 3 H 1.073117 2.088648 0.000000 4 H 1.073265 2.103199 1.822841 0.000000 5 H 2.065365 1.075410 2.392643 3.040948 0.000000 6 C 2.500929 1.478433 3.468635 2.793287 2.162046 7 C 3.055125 2.500770 4.122560 2.861225 3.390597 8 H 3.391642 2.162498 4.248963 3.825589 2.384783 9 H 4.123215 3.468722 5.189044 3.902974 4.247911 10 H 2.860292 2.793292 3.901204 2.313205 3.824984 11 C 4.276305 4.438998 4.980619 3.792368 5.234187 12 C 3.786393 4.220047 4.248564 3.383030 4.930207 13 H 4.048365 3.907501 4.888035 3.699266 4.679034 14 H 5.228550 5.434403 5.939895 4.621940 6.270415 15 H 4.469973 5.099177 4.764224 3.986523 5.793331 16 H 3.012259 3.429255 3.372415 2.872189 4.021000 6 7 8 9 10 6 C 0.000000 7 C 1.320926 0.000000 8 H 1.075566 2.065500 0.000000 9 H 2.088944 1.073118 2.393002 0.000000 10 H 2.103692 1.073514 3.041489 1.822680 0.000000 11 C 4.163594 3.818933 4.749485 4.181994 3.631777 12 C 4.395916 4.321145 5.069570 4.937739 4.038028 13 H 3.361550 3.033322 3.826239 3.287555 3.103929 14 H 5.042697 4.496672 5.616484 4.692140 4.222471 15 H 5.397551 5.275997 6.115518 5.903873 4.861565 16 H 3.872297 4.097816 4.524674 4.857865 3.927532 11 12 13 14 15 11 C 0.000000 12 C 1.315562 0.000000 13 H 1.072988 2.088276 0.000000 14 H 1.074363 2.092298 1.826337 0.000000 15 H 2.092570 1.074460 3.052009 2.450604 0.000000 16 H 2.088286 1.073008 2.439715 3.051805 1.826260 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): 4.1083553 1.6367079 1.2798734 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 199.6985291650 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= 6.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000184 0.000004 0.000010 Rot= 1.000000 0.000086 -0.000089 0.000039 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656429898 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696343. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 9.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 6.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070602 0.000071257 0.000004520 2 6 -0.000667127 -0.000006116 0.000240001 3 1 -0.000015047 0.000118807 0.000083647 4 1 -0.000130737 -0.000119607 -0.000335494 5 1 0.000010260 0.000108614 0.000269235 6 6 0.000146448 0.000062496 -0.000389696 7 6 -0.000515323 -0.000079406 0.000384728 8 1 0.000306637 -0.000148345 0.000174449 9 1 0.000049928 -0.000119269 0.000039962 10 1 -0.000431674 0.000171171 -0.000302027 11 6 0.000422749 0.000173178 0.000030587 12 6 0.000586365 -0.000218671 -0.000167399 13 1 0.000257456 -0.000129908 0.000187376 14 1 -0.000129993 -0.000072337 -0.000144536 15 1 -0.000171165 0.000125769 -0.000199739 16 1 0.000210620 0.000062366 0.000124387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667127 RMS 0.000240249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000828 at pt 17 Maximum DWI gradient std dev = 0.252412417 at pt 90 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26357 NET REACTION COORDINATE UP TO THIS POINT = 13.75426 # OF POINTS ALONG THE PATH = 52 # 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 -0.993583 -1.525791 0.609833 2 6 0 -1.680785 -0.739681 -0.199078 3 1 0 -1.118595 -2.591410 0.587186 4 1 0 -0.278583 -1.145543 1.314446 5 1 0 -2.364030 -1.187323 -0.898810 6 6 0 -1.614649 0.736132 -0.253695 7 6 0 -1.045479 1.528374 0.637003 8 1 0 -2.095032 1.179115 -1.108248 9 1 0 -1.045329 2.594347 0.512936 10 1 0 -0.567148 1.153045 1.522028 11 6 0 2.548386 0.658056 -0.399882 12 6 0 2.556361 -0.657345 -0.419034 13 1 0 1.676680 1.218843 -0.676764 14 1 0 3.410181 1.226365 -0.102765 15 1 0 3.424982 -1.223983 -0.138770 16 1 0 1.692461 -1.220413 -0.715331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320815 0.000000 3 H 1.073166 2.088820 0.000000 4 H 1.073450 2.102771 1.823475 0.000000 5 H 2.066080 1.075561 2.393899 3.041271 0.000000 6 C 2.499540 1.478303 3.467808 2.790132 2.162735 7 C 3.054727 2.499344 4.120734 2.863020 3.387080 8 H 3.388437 2.163324 4.247916 3.817455 2.390869 9 H 4.121603 3.467926 5.186806 3.900909 4.246531 10 H 2.861838 2.790127 3.898586 2.325912 3.816617 11 C 4.281852 4.458686 4.998008 3.766117 5.271260 12 C 3.796692 4.243650 4.272983 3.358600 4.972052 13 H 4.039636 3.916194 4.891744 3.657634 4.708107 14 H 5.241689 5.458256 5.963326 4.608841 6.308811 15 H 4.491683 5.129039 4.800100 3.979244 5.838806 16 H 3.010672 3.446217 3.387952 2.830302 4.060773 6 7 8 9 10 6 C 0.000000 7 C 1.320964 0.000000 8 H 1.075761 2.066264 0.000000 9 H 2.089213 1.073169 2.394367 0.000000 10 H 2.103395 1.073751 3.041950 1.823260 0.000000 11 C 4.166333 3.840371 4.725951 4.182971 3.693955 12 C 4.400731 4.343481 5.048074 4.941076 4.098968 13 H 3.353333 3.038411 3.796520 3.273641 3.142257 14 H 5.050943 4.526739 5.596481 4.701280 4.297031 15 H 5.408617 5.306817 6.097977 5.915069 4.934127 16 H 3.870162 4.108644 4.500802 4.853507 3.967986 11 12 13 14 15 11 C 0.000000 12 C 1.315564 0.000000 13 H 1.072856 2.088144 0.000000 14 H 1.074218 2.092224 1.826078 0.000000 15 H 2.092527 1.074304 3.051786 2.450658 0.000000 16 H 2.088244 1.072922 2.439613 3.051643 1.825942 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): 4.1119886 1.6253434 1.2730379 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 199.5311263003 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= 6.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000147 0.000004 0.000020 Rot= 1.000000 0.000095 -0.000059 0.000043 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656585316 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696322. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.99D-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= 1.89D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 6.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165112 0.000098151 0.000000705 2 6 -0.000753532 -0.000002940 0.000294790 3 1 -0.000003975 0.000154386 0.000103519 4 1 -0.000182920 -0.000155729 -0.000422420 5 1 0.000036918 0.000144175 0.000341960 6 6 0.000262893 0.000076932 -0.000482963 7 6 -0.000585252 -0.000105221 0.000462625 8 1 0.000389136 -0.000194491 0.000243870 9 1 0.000064629 -0.000153571 0.000058750 10 1 -0.000521294 0.000219233 -0.000409621 11 6 0.000385618 0.000070667 0.000062949 12 6 0.000579953 -0.000135235 -0.000221274 13 1 0.000163043 -0.000089688 0.000143989 14 1 -0.000047752 -0.000033393 -0.000091461 15 1 -0.000079503 0.000082871 -0.000156929 16 1 0.000126926 0.000023854 0.000071513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753532 RMS 0.000267427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001110 at pt 15 Maximum DWI gradient std dev = 0.238333372 at pt 28 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26416 NET REACTION COORDINATE UP TO THIS POINT = 14.01842 # OF POINTS ALONG THE PATH = 53 # 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 -0.992878 -1.524683 0.607085 2 6 0 -1.692705 -0.738787 -0.191084 3 1 0 -1.132128 -2.588789 0.601035 4 1 0 -0.252099 -1.144718 1.284882 5 1 0 -2.399435 -1.184246 -0.868724 6 6 0 -1.607548 0.735213 -0.260663 7 6 0 -1.058633 1.528671 0.641603 8 1 0 -2.054679 1.174956 -1.134901 9 1 0 -1.038375 2.593259 0.507441 10 1 0 -0.619475 1.154758 1.547463 11 6 0 2.555453 0.657306 -0.398269 12 6 0 2.566043 -0.657977 -0.423620 13 1 0 1.677922 1.217261 -0.657583 14 1 0 3.420794 1.226229 -0.113165 15 1 0 3.440435 -1.223930 -0.160818 16 1 0 1.698803 -1.221710 -0.708572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320782 0.000000 3 H 1.073195 2.089068 0.000000 4 H 1.073562 2.102047 1.824126 0.000000 5 H 2.066958 1.075685 2.395621 3.041486 0.000000 6 C 2.497586 1.478097 3.466631 2.785694 2.163596 7 C 3.054258 2.497355 4.118315 2.865539 3.382124 8 H 3.383784 2.164308 4.246216 3.805987 2.399071 9 H 4.119399 3.466788 5.183740 3.898092 4.244509 10 H 2.864114 2.785657 3.895213 2.343397 3.804887 11 C 4.285144 4.476477 5.013381 3.736660 5.306935 12 C 3.805187 4.265858 4.295861 3.331339 5.013088 13 H 4.031230 3.924904 4.895560 3.616226 4.736735 14 H 5.250408 5.478616 5.982770 4.589779 6.344788 15 H 4.509367 5.156104 4.832348 3.966248 5.882753 16 H 3.011294 3.464583 3.405604 2.790305 4.101538 6 7 8 9 10 6 C 0.000000 7 C 1.320972 0.000000 8 H 1.075915 2.067169 0.000000 9 H 2.089564 1.073199 2.396193 0.000000 10 H 2.102766 1.073896 3.042252 1.823844 0.000000 11 C 4.166003 3.860340 4.697223 4.181366 3.756793 12 C 4.402998 4.365135 5.021617 4.942594 4.161575 13 H 3.344283 3.045257 3.763235 3.260203 3.184991 14 H 5.054412 4.552627 5.570223 4.705116 4.368818 15 H 5.415749 5.335007 6.074518 5.922604 5.005921 16 H 3.868091 4.122017 4.473745 4.850239 4.013939 11 12 13 14 15 11 C 0.000000 12 C 1.315569 0.000000 13 H 1.072778 2.088064 0.000000 14 H 1.074138 2.092179 1.825945 0.000000 15 H 2.092516 1.074211 3.051661 2.450701 0.000000 16 H 2.088262 1.072892 2.439593 3.051584 1.825738 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): 4.1164242 1.6155630 1.2672423 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 199.3954009295 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= 6.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000125 0.000004 0.000028 Rot= 1.000000 0.000095 -0.000038 0.000043 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656759353 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696289. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 6.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.22D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 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 0.000214685 0.000116971 -0.000010227 2 6 -0.000799397 0.000004476 0.000340141 3 1 0.000005159 0.000171925 0.000112870 4 1 -0.000214461 -0.000172814 -0.000457411 5 1 0.000054723 0.000164441 0.000379647 6 6 0.000351081 0.000081193 -0.000533866 7 6 -0.000654397 -0.000116528 0.000493291 8 1 0.000431362 -0.000221501 0.000288825 9 1 0.000068075 -0.000169174 0.000071909 10 1 -0.000555615 0.000243849 -0.000473211 11 6 0.000356473 0.000006007 0.000097615 12 6 0.000582154 -0.000090373 -0.000275420 13 1 0.000109185 -0.000067474 0.000119887 14 1 -0.000006982 -0.000013923 -0.000057974 15 1 -0.000027707 0.000058740 -0.000133954 16 1 0.000085659 0.000004185 0.000037877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799397 RMS 0.000288324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001278 at pt 13 Maximum DWI gradient std dev = 0.232806325 at pt 137 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26445 NET REACTION COORDINATE UP TO THIS POINT = 14.28286 # OF POINTS ALONG THE PATH = 54 # 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 -0.991965 -1.523459 0.604332 2 6 0 -1.704217 -0.737648 -0.182753 3 1 0 -1.144744 -2.585679 0.615535 4 1 0 -0.226419 -1.144045 1.254434 5 1 0 -2.434072 -1.180216 -0.837548 6 6 0 -1.599607 0.734051 -0.267570 7 6 0 -1.072032 1.529092 0.645937 8 1 0 -2.012134 1.169636 -1.160854 9 1 0 -1.031169 2.591913 0.502648 10 1 0 -0.673382 1.157073 1.571200 11 6 0 2.561680 0.656404 -0.396189 12 6 0 2.575403 -0.658698 -0.428831 13 1 0 1.679149 1.215319 -0.640168 14 1 0 3.429310 1.226104 -0.119889 15 1 0 3.454744 -1.223733 -0.181215 16 1 0 1.706071 -1.223296 -0.705585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320722 0.000000 3 H 1.073209 2.089377 0.000000 4 H 1.073615 2.101083 1.824780 0.000000 5 H 2.067972 1.075785 2.397737 3.041616 0.000000 6 C 2.495154 1.477847 3.465167 2.780177 2.164630 7 C 3.053884 2.494893 4.115525 2.868970 3.375830 8 H 3.377779 2.165461 4.243856 3.791505 2.409224 9 H 4.116815 3.465363 5.180068 3.894892 4.241842 10 H 2.867330 2.780097 3.891487 2.365430 3.790121 11 C 4.287334 4.492973 5.027153 3.706705 5.340928 12 C 3.813312 4.287415 4.317806 3.304413 5.053105 13 H 4.023000 3.933251 4.898851 3.575933 4.764046 14 H 5.256640 5.496669 5.999376 4.568449 6.378453 15 H 4.525498 5.181810 4.862612 3.952012 5.925438 16 H 3.014195 3.484145 3.424703 2.753629 4.142469 6 7 8 9 10 6 C 0.000000 7 C 1.320954 0.000000 8 H 1.076043 2.068211 0.000000 9 H 2.089979 1.073215 2.398418 0.000000 10 H 2.101884 1.073979 3.042456 1.824440 0.000000 11 C 4.163998 3.879622 4.665608 4.178836 3.819282 12 C 4.404141 4.386950 4.992410 4.943833 4.225133 13 H 3.334770 3.053116 3.728106 3.247594 3.229233 14 H 5.055090 4.576065 5.540407 4.706258 4.438089 15 H 5.420963 5.362268 6.047699 5.928764 5.077462 16 H 3.866597 4.137645 4.445047 4.848519 4.063459 11 12 13 14 15 11 C 0.000000 12 C 1.315578 0.000000 13 H 1.072740 2.088030 0.000000 14 H 1.074096 2.092147 1.825889 0.000000 15 H 2.092533 1.074160 3.051614 2.450737 0.000000 16 H 2.088317 1.072895 2.439641 3.051583 1.825602 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): 4.1215545 1.6065100 1.2619194 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 199.2759408320 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= 6.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000114 0.000004 0.000033 Rot= 1.000000 0.000090 -0.000023 0.000041 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656942655 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696278. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 1.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 4.88D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 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 0.000216308 0.000123564 -0.000012562 2 6 -0.000792312 0.000012997 0.000357892 3 1 0.000012856 0.000174989 0.000112006 4 1 -0.000231435 -0.000174999 -0.000446279 5 1 0.000069645 0.000171218 0.000383254 6 6 0.000393871 0.000084009 -0.000536507 7 6 -0.000702780 -0.000115632 0.000479817 8 1 0.000438197 -0.000234291 0.000322163 9 1 0.000061429 -0.000169944 0.000080751 10 1 -0.000545386 0.000252575 -0.000509444 11 6 0.000330418 -0.000036603 0.000130961 12 6 0.000590954 -0.000067146 -0.000326305 13 1 0.000083345 -0.000058808 0.000107201 14 1 0.000009369 -0.000005049 -0.000035304 15 1 -0.000003375 0.000048558 -0.000122585 16 1 0.000068896 -0.000005438 0.000014941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792312 RMS 0.000294309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001333 at pt 13 Maximum DWI gradient std dev = 0.231186396 at pt 137 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 14.54739 # OF POINTS ALONG THE PATH = 55 # 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 -0.991357 -1.522186 0.601862 2 6 0 -1.715289 -0.736300 -0.174267 3 1 0 -1.156592 -2.582221 0.630332 4 1 0 -0.202905 -1.143625 1.224512 5 1 0 -2.467112 -1.175363 -0.806299 6 6 0 -1.591341 0.732689 -0.274223 7 6 0 -1.085952 1.529805 0.649899 8 1 0 -1.968655 1.163197 -1.185490 9 1 0 -1.024739 2.590543 0.498600 10 1 0 -0.728120 1.160280 1.592727 11 6 0 2.567598 0.655279 -0.393523 12 6 0 2.585160 -0.659543 -0.434964 13 1 0 1.680358 1.212854 -0.623004 14 1 0 3.436634 1.225977 -0.123881 15 1 0 3.469167 -1.223345 -0.201681 16 1 0 1.714600 -1.225255 -0.705586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320633 0.000000 3 H 1.073213 2.089724 0.000000 4 H 1.073619 2.099952 1.825412 0.000000 5 H 2.069072 1.075862 2.400129 3.041683 0.000000 6 C 2.492383 1.477594 3.463504 2.773899 2.165813 7 C 3.053835 2.492096 4.112679 2.873530 3.368390 8 H 3.370612 2.166762 4.240851 3.774574 2.420973 9 H 4.114161 3.463740 5.176121 3.891833 4.238544 10 H 2.871712 2.773767 3.887944 2.391529 3.772883 11 C 4.289324 4.508623 5.039769 3.678284 5.373075 12 C 3.822386 4.309028 4.339615 3.280473 5.092094 13 H 4.014822 3.940937 4.901196 3.537369 4.789435 14 H 5.261768 5.513200 6.014061 4.547463 6.409863 15 H 4.542164 5.207355 4.892487 3.940113 5.967183 16 H 3.019899 3.505070 3.445254 2.721905 4.183222 6 7 8 9 10 6 C 0.000000 7 C 1.320914 0.000000 8 H 1.076155 2.069352 0.000000 9 H 2.090434 1.073221 2.400928 0.000000 10 H 2.100830 1.074019 3.042602 1.825034 0.000000 11 C 4.161370 3.898968 4.632794 4.176843 3.880976 12 C 4.405373 4.409902 4.962147 4.946309 4.289652 13 H 3.325090 3.061571 3.692445 3.236290 3.273072 14 H 5.054351 4.598351 5.508911 4.706736 4.505134 15 H 5.425871 5.390189 6.019416 5.935598 5.149640 16 H 3.866376 4.155814 4.416036 4.849160 4.115811 11 12 13 14 15 11 C 0.000000 12 C 1.315592 0.000000 13 H 1.072728 2.088036 0.000000 14 H 1.074070 2.092120 1.825870 0.000000 15 H 2.092572 1.074133 3.051625 2.450774 0.000000 16 H 2.088396 1.072913 2.439747 3.051609 1.825494 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): 4.1269805 1.5974647 1.2565859 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 199.1578979825 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= 7.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000108 0.000002 0.000035 Rot= 1.000000 0.000078 -0.000012 0.000036 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657122367 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696278. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 6.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 4.84D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.57D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 288 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 0.000175047 0.000116187 0.000004502 2 6 -0.000727888 0.000019112 0.000336372 3 1 0.000018830 0.000166475 0.000101938 4 1 -0.000236400 -0.000165602 -0.000397039 5 1 0.000083813 0.000165609 0.000355290 6 6 0.000380432 0.000092423 -0.000490827 7 6 -0.000716093 -0.000104624 0.000427941 8 1 0.000413997 -0.000235593 0.000350535 9 1 0.000046510 -0.000158779 0.000085391 10 1 -0.000500036 0.000250211 -0.000527665 11 6 0.000304161 -0.000071712 0.000161165 12 6 0.000601620 -0.000050597 -0.000370660 13 1 0.000073685 -0.000059175 0.000100621 14 1 0.000014693 -0.000000815 -0.000018457 15 1 0.000004925 0.000047553 -0.000117253 16 1 0.000062704 -0.000010673 -0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727888 RMS 0.000283922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001280 at pt 11 Maximum DWI gradient std dev = 0.234749649 at pt 137 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 14.81191 # OF POINTS ALONG THE PATH = 56 # 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 -0.991540 -1.520920 0.600078 2 6 0 -1.725792 -0.734809 -0.165860 3 1 0 -1.167865 -2.578585 0.645086 4 1 0 -0.182842 -1.143505 1.196844 5 1 0 -2.497564 -1.169956 -0.776263 6 6 0 -1.583286 0.731202 -0.280433 7 6 0 -1.100696 1.531046 0.653378 8 1 0 -1.925612 1.155761 -1.208257 9 1 0 -1.020237 2.589488 0.495195 10 1 0 -0.782895 1.164752 1.611676 11 6 0 2.573651 0.653805 -0.390035 12 6 0 2.596053 -0.660572 -0.442477 13 1 0 1.681546 1.209588 -0.604566 14 1 0 3.443410 1.225814 -0.125622 15 1 0 3.484893 -1.222684 -0.223987 16 1 0 1.724910 -1.227727 -0.708285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320514 0.000000 3 H 1.073206 2.090078 0.000000 4 H 1.073576 2.098735 1.825969 0.000000 5 H 2.070169 1.075907 2.402618 3.041676 0.000000 6 C 2.489482 1.477370 3.461770 2.767330 2.167061 7 C 3.054383 2.489176 4.110189 2.879416 3.360138 8 H 3.362616 2.168127 4.237264 3.756113 2.433661 9 H 4.111846 3.462044 5.172353 3.889572 4.234680 10 H 2.877447 2.767132 3.885237 2.420784 3.754091 11 C 4.291892 4.523683 5.051609 3.653322 5.403008 12 C 3.833789 4.331324 4.362183 3.262339 5.129895 13 H 4.006523 3.947543 4.902145 3.501152 4.812138 14 H 5.266874 5.528680 6.027544 4.529049 6.438805 15 H 4.561412 5.233798 4.923608 3.934122 6.008127 16 H 3.029336 3.527682 3.467647 2.697430 4.223417 6 7 8 9 10 6 C 0.000000 7 C 1.320851 0.000000 8 H 1.076241 2.070510 0.000000 9 H 2.090896 1.073216 2.403544 0.000000 10 H 2.099682 1.074013 3.042680 1.825577 0.000000 11 C 4.159102 3.919067 4.600523 4.176905 3.941359 12 C 4.407966 4.435092 4.932640 4.951734 4.355300 13 H 3.315576 3.070282 3.657721 3.226954 3.314696 14 H 5.053343 4.620487 5.477535 4.708414 4.569856 15 H 5.432062 5.420371 5.991606 5.945256 5.223363 16 H 3.868414 4.177201 4.388314 4.853383 4.170763 11 12 13 14 15 11 C 0.000000 12 C 1.315613 0.000000 13 H 1.072740 2.088084 0.000000 14 H 1.074052 2.092095 1.825874 0.000000 15 H 2.092640 1.074125 3.051696 2.450823 0.000000 16 H 2.088494 1.072944 2.439907 3.051655 1.825407 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): 4.1320357 1.5877630 1.2507927 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 199.0259610136 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= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000104 0.000000 0.000033 Rot= 1.000000 0.000061 -0.000003 0.000028 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657285850 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696316. 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= 4.53D-02 8.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 6.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 4.78D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 288 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 0.000101981 0.000096684 0.000041887 2 6 -0.000610250 0.000021833 0.000275615 3 1 0.000021079 0.000146486 0.000084232 4 1 -0.000222434 -0.000143759 -0.000315161 5 1 0.000090822 0.000145717 0.000296534 6 6 0.000312088 0.000108488 -0.000402458 7 6 -0.000689008 -0.000086587 0.000344152 8 1 0.000361274 -0.000223602 0.000368061 9 1 0.000026053 -0.000135653 0.000083686 10 1 -0.000426001 0.000235669 -0.000522439 11 6 0.000274302 -0.000109087 0.000186345 12 6 0.000607980 -0.000030700 -0.000403330 13 1 0.000076275 -0.000067869 0.000098301 14 1 0.000015088 0.000001266 -0.000006138 15 1 0.000000414 0.000054916 -0.000115838 16 1 0.000060339 -0.000013801 -0.000013447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689008 RMS 0.000258441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001114 at pt 13 Maximum DWI gradient std dev = 0.244480888 at pt 68 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 15.07629 # OF POINTS ALONG THE PATH = 57 # 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 -0.992997 -1.519652 0.599572 2 6 0 -1.735391 -0.733290 -0.157969 3 1 0 -1.178639 -2.574963 0.659361 4 1 0 -0.167773 -1.143521 1.173938 5 1 0 -2.523857 -1.164555 -0.749490 6 6 0 -1.576217 0.729726 -0.285951 7 6 0 -1.116484 1.533084 0.656219 8 1 0 -1.885217 1.147670 -1.228395 9 1 0 -1.019095 2.589198 0.492247 10 1 0 -0.836224 1.170825 1.627594 11 6 0 2.580230 0.651776 -0.385357 12 6 0 2.608830 -0.661874 -0.451966 13 1 0 1.682653 1.205090 -0.583006 14 1 0 3.450177 1.225529 -0.125427 15 1 0 3.503127 -1.221625 -0.250240 16 1 0 1.737575 -1.230911 -0.713540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320371 0.000000 3 H 1.073182 2.090397 0.000000 4 H 1.073483 2.097544 1.826381 0.000000 5 H 2.071133 1.075902 2.404936 3.041570 0.000000 6 C 2.486764 1.477204 3.460151 2.761167 2.168223 7 C 3.055758 2.486444 4.108519 2.886573 3.351713 8 H 3.354418 2.169394 4.233304 3.737696 2.446139 9 H 4.110334 3.460461 5.169327 3.888785 4.230471 10 H 2.884453 2.760868 3.884025 2.451291 3.735323 11 C 4.295711 4.538138 5.062843 3.634007 5.429858 12 C 3.848983 4.354743 4.386329 3.253470 5.165818 13 H 3.997726 3.952341 4.900946 3.467982 4.830907 14 H 5.272896 5.543297 6.040329 4.515563 6.464598 15 H 4.585425 5.262038 4.957603 3.938259 6.047895 16 H 3.043626 3.552151 3.492226 2.683386 4.262100 6 7 8 9 10 6 C 0.000000 7 C 1.320767 0.000000 8 H 1.076271 2.071537 0.000000 9 H 2.091319 1.073195 2.405988 0.000000 10 H 2.098526 1.073940 3.042629 1.825990 0.000000 11 C 4.158367 3.940467 4.571306 4.180782 3.999192 12 C 4.413471 4.463617 4.906500 4.962141 4.421736 13 H 3.306728 3.078705 3.626226 3.220460 3.351517 14 H 5.053338 4.643269 5.448763 4.713333 4.631339 15 H 5.441395 5.454437 5.966958 5.960214 5.299060 16 H 3.874035 4.202566 4.364326 4.862755 4.227728 11 12 13 14 15 11 C 0.000000 12 C 1.315648 0.000000 13 H 1.072785 2.088188 0.000000 14 H 1.074040 2.092076 1.825907 0.000000 15 H 2.092755 1.074142 3.051853 2.450907 0.000000 16 H 2.088607 1.072990 2.440114 3.051717 1.825351 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): 4.1358309 1.5767758 1.2441248 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 198.8643850594 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000102 -0.000003 0.000024 Rot= 1.000000 0.000033 0.000005 0.000016 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720986. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657424443 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696337. 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= 4.53D-02 8.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 7.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.89D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.82D-07. 20 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= 4.16D-16 Solved reduced A of dimension 289 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 0.000015587 0.000072667 0.000088603 2 6 -0.000455006 0.000023567 0.000191782 3 1 0.000016745 0.000113991 0.000061992 4 1 -0.000177102 -0.000106233 -0.000208562 5 1 0.000077591 0.000108748 0.000210005 6 6 0.000207330 0.000125928 -0.000284794 7 6 -0.000626893 -0.000065732 0.000237457 8 1 0.000283949 -0.000192942 0.000354799 9 1 0.000004531 -0.000099545 0.000071984 10 1 -0.000331196 0.000202948 -0.000474192 11 6 0.000236212 -0.000156973 0.000203257 12 6 0.000603366 0.000001239 -0.000416500 13 1 0.000094077 -0.000088041 0.000100197 14 1 0.000012741 0.000002278 0.000001164 15 1 -0.000020884 0.000073865 -0.000118031 16 1 0.000058952 -0.000015765 -0.000019161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626893 RMS 0.000221791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000828 at pt 13 Maximum DWI gradient std dev = 0.254209070 at pt 91 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26403 NET REACTION COORDINATE UP TO THIS POINT = 15.34032 # OF POINTS ALONG THE PATH = 58 # 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 -0.995981 -1.518200 0.601022 2 6 0 -1.743485 -0.731929 -0.151316 3 1 0 -1.188542 -2.571498 0.672561 4 1 0 -0.159244 -1.143040 1.158902 5 1 0 -2.543794 -1.160162 -0.728869 6 6 0 -1.571208 0.728477 -0.290488 7 6 0 -1.133169 1.536053 0.658251 8 1 0 -1.850916 1.139690 -1.244898 9 1 0 -1.022726 2.590104 0.489588 10 1 0 -0.885368 1.178427 1.639938 11 6 0 2.587539 0.648934 -0.379110 12 6 0 2.623865 -0.663532 -0.463864 13 1 0 1.683523 1.198847 -0.556373 14 1 0 3.457357 1.224965 -0.123856 15 1 0 3.524607 -1.220012 -0.282502 16 1 0 1.752723 -1.234968 -0.720809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320226 0.000000 3 H 1.073142 2.090634 0.000000 4 H 1.073361 2.096546 1.826602 0.000000 5 H 2.071841 1.075846 2.406778 3.041389 0.000000 6 C 2.484599 1.477103 3.458862 2.756257 2.169115 7 C 3.057868 2.484276 4.107949 2.894256 3.344180 8 H 3.347045 2.170350 4.229456 3.721675 2.456763 9 H 4.109902 3.459213 5.167505 3.889723 4.226438 10 H 2.891951 2.755797 3.884542 2.479489 3.718955 11 C 4.301016 4.551531 5.073064 3.622356 5.452131 12 C 3.868814 4.379053 4.412057 3.257144 5.198227 13 H 3.987688 3.954283 4.896381 3.438371 4.844058 14 H 5.280400 5.556882 6.052420 4.509181 6.486038 15 H 4.615761 5.292280 4.995242 3.956555 6.085090 16 H 3.063141 3.577826 3.518357 2.682794 4.297176 6 7 8 9 10 6 C 0.000000 7 C 1.320668 0.000000 8 H 1.076211 2.072255 0.000000 9 H 2.091652 1.073158 2.407912 0.000000 10 H 2.097469 1.073783 3.042378 1.826199 0.000000 11 C 4.160452 3.963176 4.548660 4.190082 4.051913 12 C 4.423391 4.495845 4.887258 4.979242 4.487039 13 H 3.299276 3.085900 3.601365 3.217673 3.379853 14 H 5.055763 4.667055 5.426027 4.723459 4.687473 15 H 5.455640 5.493250 5.949004 5.982587 5.375516 16 H 3.884432 4.231872 4.347400 4.878459 4.284522 11 12 13 14 15 11 C 0.000000 12 C 1.315702 0.000000 13 H 1.072880 2.088363 0.000000 14 H 1.074035 2.092065 1.825990 0.000000 15 H 2.092938 1.074196 3.052127 2.451041 0.000000 16 H 2.088722 1.073055 2.440346 3.051786 1.825352 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): 4.1376186 1.5641890 1.2364115 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 198.6638251162 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000100 -0.000008 0.000012 Rot= 1.000000 -0.000006 0.000008 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720952. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657536824 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696287. 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= 4.53D-02 7.94D-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= 1.95D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 7.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 5.11D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.94D-07. 20 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= 2.64D-16 Solved reduced A of dimension 289 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 -0.000057768 0.000057418 0.000124360 2 6 -0.000292545 0.000026000 0.000116344 3 1 0.000005765 0.000072227 0.000040568 4 1 -0.000102212 -0.000056066 -0.000098531 5 1 0.000039455 0.000059096 0.000112071 6 6 0.000101711 0.000129063 -0.000163526 7 6 -0.000546627 -0.000042561 0.000125738 8 1 0.000193154 -0.000140901 0.000287369 9 1 -0.000012541 -0.000054685 0.000048929 10 1 -0.000230551 0.000148731 -0.000364815 11 6 0.000185549 -0.000217692 0.000207572 12 6 0.000583602 0.000048388 -0.000402822 13 1 0.000134270 -0.000124186 0.000105793 14 1 0.000007415 0.000003256 0.000002940 15 1 -0.000067266 0.000109337 -0.000123312 16 1 0.000058588 -0.000017425 -0.000018679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583602 RMS 0.000182808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000500 at pt 15 Maximum DWI gradient std dev = 0.247395302 at pt 90 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 15.60387 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000047 -1.516215 0.604631 2 6 0 -1.749526 -0.730889 -0.146533 3 1 0 -1.196658 -2.568145 0.684231 4 1 0 -0.157325 -1.141049 1.153272 5 1 0 -2.556002 -1.157805 -0.716333 6 6 0 -1.569010 0.727667 -0.293951 7 6 0 -1.150101 1.539727 0.659458 8 1 0 -1.825568 1.132803 -1.257286 9 1 0 -1.031399 2.592260 0.487190 10 1 0 -0.927606 1.186762 1.648660 11 6 0 2.595345 0.645110 -0.371264 12 6 0 2.640493 -0.665546 -0.477862 13 1 0 1.684009 1.190571 -0.523933 14 1 0 3.465020 1.223931 -0.121892 15 1 0 3.548597 -1.217725 -0.321233 16 1 0 1.769393 -1.239859 -0.728795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320115 0.000000 3 H 1.073102 2.090776 0.000000 4 H 1.073283 2.095908 1.826695 0.000000 5 H 2.072294 1.075794 2.407999 3.041276 0.000000 6 C 2.483179 1.477059 3.458014 2.753073 2.169692 7 C 3.060115 2.482867 4.108210 2.901037 3.338569 8 H 3.341485 2.170922 4.226350 3.710018 2.464355 9 H 4.110273 3.458414 5.166809 3.891692 4.223253 10 H 2.898505 2.752391 3.886108 2.501489 3.707002 11 C 4.307034 4.563089 5.081177 3.618255 5.468633 12 C 3.892167 4.402990 4.437801 3.273300 5.225204 13 H 3.975489 3.952671 4.887315 3.411742 4.850731 14 H 5.288957 5.568969 6.063078 4.510051 6.502210 15 H 4.651503 5.323311 5.035081 3.989224 6.117665 16 H 3.086130 3.602898 3.543790 2.695216 4.326192 6 7 8 9 10 6 C 0.000000 7 C 1.320574 0.000000 8 H 1.076091 2.072620 0.000000 9 H 2.091869 1.073123 2.409132 0.000000 10 H 2.096642 1.073596 3.042002 1.826256 0.000000 11 C 4.165891 3.986363 4.535124 4.204951 4.096909 12 C 4.437881 4.530489 4.877219 5.002741 4.548019 13 H 3.293829 3.091036 3.585844 3.218780 3.397162 14 H 5.061357 4.691436 5.411815 4.739313 4.736180 15 H 5.474961 5.535617 5.939935 6.012146 5.449626 16 H 3.899383 4.263425 4.339652 4.899816 4.337579 11 12 13 14 15 11 C 0.000000 12 C 1.315759 0.000000 13 H 1.073018 2.088577 0.000000 14 H 1.074037 2.092052 1.826129 0.000000 15 H 2.093166 1.074284 3.052485 2.451205 0.000000 16 H 2.088811 1.073134 2.440543 3.051842 1.825421 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): 4.1375530 1.5504924 1.2280516 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 198.4334068837 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000099 -0.000014 0.000004 Rot= 1.000000 -0.000047 0.000004 -0.000023 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720925. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657628590 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696255. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 7.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 7.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 5.24D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 3.01D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 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 -0.000092836 0.000060668 0.000136998 2 6 -0.000161140 0.000023279 0.000070698 3 1 -0.000004001 0.000035860 0.000025696 4 1 -0.000038188 -0.000013357 -0.000022130 5 1 0.000003921 0.000017551 0.000038808 6 6 0.000026376 0.000110721 -0.000073475 7 6 -0.000469008 -0.000015854 0.000039632 8 1 0.000112646 -0.000083099 0.000184793 9 1 -0.000022292 -0.000017495 0.000023474 10 1 -0.000147395 0.000089737 -0.000227356 11 6 0.000125700 -0.000273904 0.000198561 12 6 0.000549588 0.000094516 -0.000365381 13 1 0.000194534 -0.000171083 0.000110692 14 1 -0.000002471 0.000004981 0.000000861 15 1 -0.000136824 0.000156895 -0.000127672 16 1 0.000061390 -0.000019414 -0.000014199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549588 RMS 0.000155678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000326 at pt 17 Maximum DWI gradient std dev = 0.227164754 at pt 137 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26362 NET REACTION COORDINATE UP TO THIS POINT = 15.86749 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -0.380672 -1.407836 0.494122 2 6 0 -1.266429 -0.693218 -0.288575 3 1 0 -0.319878 -2.475253 0.384258 4 1 0 -0.106381 -1.047579 1.466014 5 1 0 -1.806637 -1.208276 -1.061525 6 6 0 -1.268162 0.690467 -0.288952 7 6 0 -0.384188 1.407782 0.493131 8 1 0 -1.809680 1.203676 -1.062217 9 1 0 -0.326017 2.475233 0.382237 10 1 0 -0.109172 1.049071 1.465410 11 6 0 1.540266 0.696590 -0.219811 12 6 0 1.540915 -0.694024 -0.221263 13 1 0 1.462885 1.224016 -1.149410 14 1 0 2.074976 1.219230 0.551940 15 1 0 2.076729 -1.217954 0.548636 16 1 0 1.462090 -1.219319 -1.152092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381252 0.000000 3 H 1.074776 2.127042 0.000000 4 H 1.072192 2.133041 1.803893 0.000000 5 H 2.119726 1.074505 2.430220 3.050434 0.000000 6 C 2.409091 1.383687 3.372571 2.729550 2.119446 7 C 2.815621 2.409070 3.885093 2.655650 3.359178 8 H 3.359204 2.119399 4.224490 3.789634 2.411954 9 H 3.885065 3.372454 4.950490 3.692291 4.224325 10 H 2.655844 2.729703 3.692444 2.096652 3.789776 11 C 2.937399 3.132704 3.726341 2.931821 3.941923 12 C 2.171129 2.808152 2.646127 2.384426 3.489499 13 H 3.609231 3.444704 4.383489 3.803049 4.075972 14 H 3.596530 3.940674 4.405979 3.276015 4.854171 15 H 2.465329 3.486112 2.711374 2.374148 4.203956 16 H 2.478171 2.909856 2.667050 3.056808 3.270000 6 7 8 9 10 6 C 0.000000 7 C 1.381161 0.000000 8 H 1.074506 2.119621 0.000000 9 H 2.126857 1.074771 2.429930 0.000000 10 H 2.132989 1.072210 3.050332 1.803946 0.000000 11 C 2.809285 2.172004 3.491264 2.647460 2.384293 12 C 3.132461 2.938362 3.941441 3.727444 2.933604 13 H 2.912676 2.478586 3.273790 2.666770 3.056019 14 H 3.487587 2.467083 4.206697 2.714979 2.373580 15 H 3.941056 3.599123 4.854206 4.409139 3.279945 16 H 3.441884 3.607930 4.072279 4.381918 3.803390 11 12 13 14 15 11 C 0.000000 12 C 1.390615 0.000000 13 H 1.071597 2.132234 0.000000 14 H 1.074554 2.131573 1.808112 0.000000 15 H 2.131615 1.074404 3.037002 2.437187 0.000000 16 H 2.132127 1.071723 2.443336 3.037412 1.808386 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): 4.4597143 3.6612914 2.3724391 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 227.8170072052 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= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.003437 0.000045 0.000565 Rot= 0.999972 -0.000660 0.007514 0.000121 Ang= -0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604170870 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-02 1.01D-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= 2.30D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 7.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 3.05D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.011496886 0.002720838 -0.001921022 2 6 -0.001076839 0.003533925 -0.001738987 3 1 0.000206012 0.000181955 -0.000033691 4 1 -0.000888605 -0.000378065 0.000135023 5 1 -0.000399235 0.000017179 0.000334942 6 6 -0.001058256 -0.003588228 -0.001837172 7 6 0.011554891 -0.002687016 -0.001815311 8 1 -0.000395249 -0.000019123 0.000327879 9 1 0.000237334 -0.000179173 -0.000024453 10 1 -0.000896444 0.000386441 0.000121586 11 6 -0.010378739 0.005872619 0.003700442 12 6 -0.010538584 -0.005827941 0.003571141 13 1 0.000535242 -0.000244631 -0.000009130 14 1 0.000451628 -0.000315056 -0.000474328 15 1 0.000523082 0.000266502 -0.000424935 16 1 0.000626877 0.000259775 0.000088017 ------------------------------------------------------------------- Cartesian Forces: Max 0.011554891 RMS 0.003650093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010905 at pt 43 Maximum DWI gradient std dev = 0.058413920 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 0.26462 # OF POINTS ALONG THE PATH = 61 # 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 -0.363038 -1.403708 0.490486 2 6 0 -1.268046 -0.687753 -0.291218 3 1 0 -0.316039 -2.472697 0.383976 4 1 0 -0.120673 -1.052719 1.475178 5 1 0 -1.814715 -1.208348 -1.055815 6 6 0 -1.269706 0.684978 -0.291666 7 6 0 -0.366516 1.403673 0.489588 8 1 0 -1.817632 1.203709 -1.056633 9 1 0 -0.321823 2.472650 0.382027 10 1 0 -0.123570 1.054155 1.474654 11 6 0 1.523863 0.705029 -0.214068 12 6 0 1.524463 -0.702450 -0.215470 13 1 0 1.473501 1.221874 -1.152283 14 1 0 2.086414 1.216436 0.546028 15 1 0 2.088480 -1.214997 0.542780 16 1 0 1.473404 -1.217326 -1.154756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 H 1.075310 2.132657 0.000000 4 H 1.073104 2.137713 1.801451 0.000000 5 H 2.129924 1.074465 2.432612 3.049577 0.000000 6 C 2.407575 1.372732 3.367029 2.731594 2.113207 7 C 2.807383 2.407587 3.878136 2.658136 3.362767 8 H 3.362743 2.113180 4.224463 3.792255 2.412059 9 H 3.878094 3.367008 4.945350 3.696439 4.224436 10 H 2.658387 2.731734 3.696662 2.106876 3.792382 11 C 2.916087 3.120985 3.720328 2.940702 3.938991 12 C 2.133728 2.793575 2.623082 2.384838 3.480261 13 H 3.600728 3.450244 4.383195 3.823443 4.089945 14 H 3.587207 3.947064 4.405422 3.299033 4.864595 15 H 2.459326 3.498543 2.718224 2.403343 4.217876 16 H 2.472667 2.922618 2.673156 3.079730 3.289620 6 7 8 9 10 6 C 0.000000 7 C 1.393783 0.000000 8 H 1.074466 2.129911 0.000000 9 H 2.132631 1.075304 2.432570 0.000000 10 H 2.137710 1.073098 3.049528 1.801462 0.000000 11 C 2.794718 2.134658 3.481980 2.624189 2.384891 12 C 3.120600 2.916961 3.938349 3.721160 2.942481 13 H 2.924739 2.472742 3.292572 2.672402 3.078890 14 H 3.499674 2.460713 4.220220 2.721135 2.402647 15 H 3.947609 3.589883 4.864768 4.408417 3.303121 16 H 3.447947 3.599835 4.086803 4.381834 3.824102 11 12 13 14 15 11 C 0.000000 12 C 1.407480 0.000000 13 H 1.072340 2.140850 0.000000 14 H 1.075056 2.139578 1.805534 0.000000 15 H 2.139652 1.075064 3.031465 2.431436 0.000000 16 H 2.140769 1.072364 2.439202 3.031773 1.805534 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): 4.4702258 3.6956761 2.3884242 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 228.0104376995 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= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000171 -0.000002 0.000249 Rot= 1.000000 0.000002 -0.000061 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607264146 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-02 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= 2.32D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 5.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.85D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.024136377 0.005644276 -0.004581040 2 6 -0.002165361 0.006905486 -0.003711744 3 1 0.000464845 0.000346189 -0.000060291 4 1 -0.001676463 -0.000730219 0.000662195 5 1 -0.000931850 0.000005654 0.000721312 6 6 -0.002112134 -0.006912175 -0.003732027 7 6 0.024158403 -0.005619456 -0.004518057 8 1 -0.000925022 -0.000006500 0.000716362 9 1 0.000477938 -0.000345709 -0.000058649 10 1 -0.001687059 0.000725835 0.000664521 11 6 -0.022208784 0.011971696 0.007869963 12 6 -0.022183473 -0.012003327 0.007919821 13 1 0.001199480 -0.000395445 -0.000097210 14 1 0.001118731 -0.000498646 -0.000856437 15 1 0.001127180 0.000517174 -0.000857212 16 1 0.001207193 0.000395168 -0.000081507 ------------------------------------------------------------------- Cartesian Forces: Max 0.024158403 RMS 0.007664204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003630 at pt 71 Maximum DWI gradient std dev = 0.015309741 at pt 15 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 0.52919 # OF POINTS ALONG THE PATH = 62 # 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 -0.345315 -1.399684 0.486908 2 6 0 -1.269626 -0.682692 -0.293962 3 1 0 -0.312008 -2.470081 0.383446 4 1 0 -0.134690 -1.058332 1.483344 5 1 0 -1.823406 -1.208670 -1.049579 6 6 0 -1.271252 0.679913 -0.294420 7 6 0 -0.348779 1.399670 0.486049 8 1 0 -1.826276 1.204020 -1.050427 9 1 0 -0.317702 2.470025 0.381509 10 1 0 -0.137668 1.059733 1.482856 11 6 0 1.507464 0.713686 -0.208242 12 6 0 1.508084 -0.711127 -0.209608 13 1 0 1.483827 1.219287 -1.154557 14 1 0 2.097332 1.213114 0.539907 15 1 0 2.099484 -1.211550 0.536672 16 1 0 1.483742 -1.214771 -1.156963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406480 0.000000 3 H 1.075901 2.137913 0.000000 4 H 1.074136 2.141961 1.798402 0.000000 5 H 2.140568 1.074375 2.434962 3.047960 0.000000 6 C 2.406773 1.362606 3.361862 2.733809 2.107578 7 C 2.799356 2.406783 3.871285 2.661241 3.366914 8 H 3.366886 2.107553 4.224691 3.794693 2.412692 9 H 3.871243 3.361851 4.940110 3.700924 4.224684 10 H 2.661534 2.733945 3.701173 2.118067 3.794811 11 C 2.895229 3.109573 3.714424 2.949268 3.936749 12 C 2.096266 2.779135 2.599686 2.384396 3.471588 13 H 3.591542 3.455380 4.381999 3.842612 4.104118 14 H 3.577156 3.952951 4.404013 3.321365 4.874801 15 H 2.452531 3.510063 2.724458 2.431295 4.231461 16 H 2.466161 2.934095 2.678317 3.100809 3.308897 6 7 8 9 10 6 C 0.000000 7 C 1.406463 0.000000 8 H 1.074377 2.140569 0.000000 9 H 2.137905 1.075897 2.434955 0.000000 10 H 2.141958 1.074128 3.047907 1.798416 0.000000 11 C 2.780257 2.097201 3.473259 2.600724 2.384538 12 C 3.109163 2.896091 3.936079 3.715191 2.951081 13 H 2.936191 2.466287 3.311776 2.677565 3.100105 14 H 3.511092 2.453806 4.233668 2.727143 2.430618 15 H 3.953506 3.579808 4.874983 4.406911 3.325484 16 H 3.453086 3.590671 4.100990 4.380619 3.843304 11 12 13 14 15 11 C 0.000000 12 C 1.424814 0.000000 13 H 1.073175 2.149422 0.000000 14 H 1.075686 2.147485 1.802120 0.000000 15 H 2.147538 1.075691 3.024609 2.424667 0.000000 16 H 2.149320 1.073187 2.434059 3.024977 1.802095 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): 4.4800347 3.7302092 2.4038933 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 228.2091683096 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000107 0.000001 0.000233 Rot= 1.000000 0.000001 -0.000074 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612511282 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0028 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=4700417. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 1.01D-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= 2.31D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 6.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 4.34D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 2.03D-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 0.036036465 0.008265370 -0.007114335 2 6 -0.003000825 0.009401213 -0.005579062 3 1 0.000722951 0.000494675 -0.000131768 4 1 -0.002378623 -0.001062783 0.001010403 5 1 -0.001516955 -0.000054864 0.001158454 6 6 -0.002943786 -0.009407484 -0.005588338 7 6 0.036064095 -0.008220627 -0.007044387 8 1 -0.001510598 0.000053685 0.001155017 9 1 0.000735355 -0.000495513 -0.000130319 10 1 -0.002391676 0.001057476 0.001014324 11 6 -0.033201841 0.017732584 0.011931320 12 6 -0.033153925 -0.017776524 0.011998971 13 1 0.001634435 -0.000568932 -0.000166419 14 1 0.001631064 -0.000709240 -0.001177835 15 1 0.001645598 0.000728868 -0.001178799 16 1 0.001628267 0.000562097 -0.000157227 ------------------------------------------------------------------- Cartesian Forces: Max 0.036064095 RMS 0.011411194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009360 at pt 18 Maximum DWI gradient std dev = 0.008562573 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 0.79378 # OF POINTS ALONG THE PATH = 63 # 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 -0.327478 -1.395652 0.483228 2 6 0 -1.271040 -0.678175 -0.296717 3 1 0 -0.307554 -2.467312 0.382507 4 1 0 -0.148121 -1.064128 1.490281 5 1 0 -1.832762 -1.209322 -1.042640 6 6 0 -1.272641 0.675394 -0.297178 7 6 0 -0.330929 1.395662 0.482401 8 1 0 -1.835602 1.204665 -1.043502 9 1 0 -0.313184 2.467251 0.380577 10 1 0 -0.151170 1.065501 1.489821 11 6 0 1.490957 0.722344 -0.202282 12 6 0 1.491601 -0.719808 -0.203617 13 1 0 1.492913 1.216298 -1.156143 14 1 0 2.107186 1.209409 0.533814 15 1 0 2.109426 -1.207742 0.530573 16 1 0 1.492776 -1.211818 -1.158496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418942 0.000000 3 H 1.076567 2.142582 0.000000 4 H 1.075283 2.145523 1.794856 0.000000 5 H 2.151481 1.074267 2.437179 3.045454 0.000000 6 C 2.406574 1.353570 3.357077 2.735963 2.102761 7 C 2.791316 2.406581 3.864336 2.664546 3.371526 8 H 3.371497 2.102738 4.225145 3.796719 2.413988 9 H 3.864293 3.357071 4.934567 3.705311 4.225145 10 H 2.664881 2.736098 3.705587 2.129632 3.796831 11 C 2.874463 3.098225 3.708170 2.956827 3.935053 12 C 2.058536 2.764522 2.575708 2.382548 3.463376 13 H 3.581012 3.459346 4.379281 3.859649 4.117842 14 H 3.566019 3.957924 4.401379 3.342186 4.884532 15 H 2.444597 3.520284 2.729512 2.457272 4.244508 16 H 2.458125 2.943827 2.681817 3.119355 3.327557 6 7 8 9 10 6 C 0.000000 7 C 1.418926 0.000000 8 H 1.074269 2.151488 0.000000 9 H 2.142583 1.076563 2.437188 0.000000 10 H 2.145517 1.075274 3.045391 1.794874 0.000000 11 C 2.765625 2.059469 3.465008 2.576693 2.382760 12 C 3.097801 2.875317 3.934372 3.708891 2.958674 13 H 2.945960 2.458331 3.330441 2.681114 3.118792 14 H 3.521214 2.445759 4.246590 2.732003 2.456589 15 H 3.958503 3.568664 4.884738 4.404215 3.346354 16 H 3.457018 3.580139 4.114695 4.377875 3.860353 11 12 13 14 15 11 C 0.000000 12 C 1.442153 0.000000 13 H 1.074172 2.157733 0.000000 14 H 1.076479 2.155139 1.798147 0.000000 15 H 2.155183 1.076486 3.016797 2.417154 0.000000 16 H 2.157622 1.074183 2.428117 3.017243 1.798117 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): 4.4898888 3.7658480 2.4192798 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 228.4340611181 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= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= 0.000024 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619608954 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0030 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=4700565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-02 9.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 5.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 4.26D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.045659370 0.010466786 -0.009436091 2 6 -0.003256012 0.010436669 -0.006999382 3 1 0.001036760 0.000647850 -0.000268251 4 1 -0.002797515 -0.001319139 0.001105825 5 1 -0.002053385 -0.000154626 0.001607712 6 6 -0.003199548 -0.010444144 -0.007003700 7 6 0.045696602 -0.010406924 -0.009358719 8 1 -0.002048083 0.000153063 0.001605359 9 1 0.001049408 -0.000648361 -0.000266814 10 1 -0.002812338 0.001313818 0.001109982 11 6 -0.042246047 0.022059704 0.015427600 12 6 -0.042180696 -0.022117235 0.015503897 13 1 0.001739687 -0.000747170 -0.000119904 14 1 0.001834287 -0.000914000 -0.001397135 15 1 0.001851149 0.000935541 -0.001400211 16 1 0.001726361 0.000738167 -0.000110168 ------------------------------------------------------------------- Cartesian Forces: Max 0.045696602 RMS 0.014419632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012306 at pt 28 Maximum DWI gradient std dev = 0.006109674 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 1.05837 # OF POINTS ALONG THE PATH = 64 # 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 -0.309535 -1.391546 0.479352 2 6 0 -1.272192 -0.674288 -0.299435 3 1 0 -0.302314 -2.464304 0.380981 4 1 0 -0.160514 -1.069928 1.495825 5 1 0 -1.842721 -1.210366 -1.034905 6 6 0 -1.273772 0.671504 -0.299897 7 6 0 -0.312970 1.391579 0.478553 8 1 0 -1.845541 1.205701 -1.035775 9 1 0 -0.307888 2.464240 0.379058 10 1 0 -0.163629 1.071279 1.495386 11 6 0 1.474256 0.730848 -0.196147 12 6 0 1.474926 -0.728334 -0.197454 13 1 0 1.500230 1.212994 -1.156921 14 1 0 2.115527 1.205419 0.527958 15 1 0 2.117848 -1.203659 0.524703 16 1 0 1.500025 -1.208554 -1.159228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430970 0.000000 3 H 1.077283 2.146576 0.000000 4 H 1.076505 2.148329 1.790885 0.000000 5 H 2.162512 1.074151 2.439252 3.042062 0.000000 6 C 2.406897 1.345792 3.352703 2.737982 2.098898 7 C 2.783127 2.406902 3.857132 2.667790 3.376509 8 H 3.376480 2.098877 4.225835 3.798264 2.416069 9 H 3.857091 3.352699 4.928548 3.709345 4.225841 10 H 2.668168 2.738119 3.709647 2.141210 3.798371 11 C 2.853552 3.086753 3.701117 2.962775 3.933721 12 C 2.020450 2.749541 2.550835 2.378770 3.455497 13 H 3.568790 3.461709 4.374566 3.873870 4.130724 14 H 3.553522 3.961631 4.397093 3.360705 4.893495 15 H 2.435066 3.528712 2.732593 2.480302 4.256587 16 H 2.448048 2.951249 2.682831 3.134632 3.345058 6 7 8 9 10 6 C 0.000000 7 C 1.430956 0.000000 8 H 1.074152 2.162525 0.000000 9 H 2.146583 1.077278 2.439273 0.000000 10 H 2.148320 1.076496 3.041985 1.790905 0.000000 11 C 2.750626 2.021376 3.457096 2.551773 2.379042 12 C 3.086321 2.854398 3.933036 3.701800 2.964654 13 H 2.953437 2.448339 3.347971 2.682190 3.134205 14 H 3.529556 2.436123 4.258559 2.734912 2.479609 15 H 3.962233 3.556159 4.893727 4.399875 3.364923 16 H 3.459338 3.567908 4.127552 4.373133 3.874578 11 12 13 14 15 11 C 0.000000 12 C 1.459182 0.000000 13 H 1.075280 2.165634 0.000000 14 H 1.077393 2.162404 1.793730 0.000000 15 H 2.162441 1.077402 3.008243 2.409081 0.000000 16 H 2.165518 1.075291 2.421548 3.008771 1.793698 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): 4.5003214 3.8033487 2.4349031 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 228.7015026764 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= 5.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000061 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000110 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628082125 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0033 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=4700489. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 9.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 8.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 7.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.56D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.93D-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 0.052421047 0.012190642 -0.011501797 2 6 -0.002865377 0.010135422 -0.007846207 3 1 0.001412052 0.000795525 -0.000464433 4 1 -0.002877459 -0.001464473 0.000975237 5 1 -0.002482921 -0.000281812 0.002035346 6 6 -0.002812270 -0.010142819 -0.007847545 7 6 0.052469278 -0.012121785 -0.011420414 8 1 -0.002478710 0.000279950 0.002033891 9 1 0.001424999 -0.000795529 -0.000462894 10 1 -0.002892961 0.001459533 0.000979161 11 6 -0.048913935 0.024514089 0.018165775 12 6 -0.048834195 -0.024580366 0.018247360 13 1 0.001505942 -0.000894485 0.000030002 14 1 0.001709004 -0.001072605 -0.001479623 15 1 0.001726846 0.001095071 -0.001484007 16 1 0.001488660 0.000883642 0.000040148 ------------------------------------------------------------------- Cartesian Forces: Max 0.052469278 RMS 0.016531275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012066 at pt 19 Maximum DWI gradient std dev = 0.004695032 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.32295 # OF POINTS ALONG THE PATH = 65 # 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 -0.291520 -1.387332 0.475213 2 6 0 -1.273008 -0.671046 -0.302083 3 1 0 -0.296002 -2.461015 0.378739 4 1 0 -0.171469 -1.075576 1.499882 5 1 0 -1.853187 -1.211840 -1.026299 6 6 0 -1.274572 0.668260 -0.302545 7 6 0 -0.294937 1.387389 0.474442 8 1 0 -1.855992 1.207167 -1.027174 9 1 0 -0.301525 2.460951 0.376822 10 1 0 -0.174644 1.076909 1.499459 11 6 0 1.457320 0.739062 -0.189818 12 6 0 1.458018 -0.736570 -0.191098 13 1 0 1.505375 1.209471 -1.156824 14 1 0 2.121988 1.201262 0.522543 15 1 0 2.124383 -1.199416 0.519271 16 1 0 1.505098 -1.205074 -1.159088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442420 0.000000 3 H 1.078017 2.149894 0.000000 4 H 1.077752 2.150375 1.786592 0.000000 5 H 2.173509 1.074036 2.441187 3.037817 0.000000 6 C 2.407645 1.339307 3.348746 2.739807 2.096041 7 C 2.774723 2.407648 3.849593 2.670762 3.381767 8 H 3.381740 2.096022 4.226785 3.799282 2.419008 9 H 3.849554 3.348746 4.921969 3.712844 4.226795 10 H 2.671184 2.739947 3.713172 2.152488 3.799386 11 C 2.832359 3.075011 3.692950 2.966640 3.932578 12 C 1.982005 2.734065 2.524878 2.372671 3.447827 13 H 3.554682 3.462129 4.367537 3.884757 4.142429 14 H 3.539503 3.963779 4.390857 3.376260 4.901426 15 H 2.423600 3.534977 2.733065 2.499574 4.267317 16 H 2.435569 2.955929 2.680721 3.146073 3.360916 6 7 8 9 10 6 C 0.000000 7 C 1.442407 0.000000 8 H 1.074038 2.173527 0.000000 9 H 2.149908 1.078012 2.441218 0.000000 10 H 2.150362 1.077743 3.037725 1.786613 0.000000 11 C 2.735133 1.982920 3.449394 2.525771 2.372995 12 C 3.074575 2.833196 3.931895 3.693598 2.968548 13 H 2.958176 2.435941 3.363867 2.680142 3.145772 14 H 3.535743 2.424559 4.269190 2.735227 2.498869 15 H 3.964402 3.542129 4.901685 4.393587 3.380524 16 H 3.459713 3.553788 4.139231 4.366079 3.885467 11 12 13 14 15 11 C 0.000000 12 C 1.475633 0.000000 13 H 1.076427 2.173004 0.000000 14 H 1.078365 2.169178 1.789009 0.000000 15 H 2.169211 1.078375 2.999200 2.400681 0.000000 16 H 2.172885 1.076437 2.414546 2.999814 1.788976 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): 4.5117468 3.8432799 2.4510024 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 229.0243035897 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= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000145 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000132 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637443650 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0035 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=4700489. 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= 4.68D-02 8.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 8.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.88D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.056420365 0.013412782 -0.013266732 2 6 -0.001953582 0.008959750 -0.008173693 3 1 0.001825246 0.000923410 -0.000697669 4 1 -0.002658906 -0.001499622 0.000695015 5 1 -0.002782614 -0.000419227 0.002421513 6 6 -0.001905377 -0.008965750 -0.008173091 7 6 0.056480006 -0.013340689 -0.013185173 8 1 -0.002779389 0.000417233 0.002420804 9 1 0.001838387 -0.000922873 -0.000695952 10 1 -0.002673946 0.001495296 0.000698421 11 6 -0.053282837 0.025211097 0.020121047 12 6 -0.053191298 -0.025281450 0.020204938 13 1 0.001009328 -0.000989818 0.000239259 14 1 0.001323149 -0.001161534 -0.001426602 15 1 0.001340830 0.001183926 -0.001431496 16 1 0.000990636 0.000977471 0.000249411 ------------------------------------------------------------------- Cartesian Forces: Max 0.056480006 RMS 0.017800961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010648 at pt 67 Maximum DWI gradient std dev = 0.003851715 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 1.58752 # OF POINTS ALONG THE PATH = 66 # 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 -0.273492 -1.383007 0.470775 2 6 0 -1.273436 -0.668418 -0.304638 3 1 0 -0.288426 -2.457445 0.375698 4 1 0 -0.180671 -1.080948 1.502442 5 1 0 -1.864042 -1.213754 -1.016761 6 6 0 -1.274985 0.665630 -0.305099 7 6 0 -0.276889 1.383087 0.470028 8 1 0 -1.866837 1.209073 -1.017637 9 1 0 -0.293900 2.457384 0.373787 10 1 0 -0.183899 1.082266 1.502033 11 6 0 1.440145 0.746875 -0.183293 12 6 0 1.440873 -0.744406 -0.184548 13 1 0 1.508081 1.205827 -1.155843 14 1 0 2.126311 1.197070 0.517751 15 1 0 2.128774 -1.195143 0.514462 16 1 0 1.507734 -1.201476 -1.158067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453200 0.000000 3 H 1.078739 2.152607 0.000000 4 H 1.078977 2.151710 1.782107 0.000000 5 H 2.184321 1.073930 2.443005 3.032780 0.000000 6 C 2.408710 1.334048 3.345202 2.741398 2.094167 7 C 2.766096 2.408710 3.841707 2.673313 3.387208 8 H 3.387182 2.094150 4.228016 3.799757 2.422829 9 H 3.841670 3.345204 4.914832 3.715707 4.228029 10 H 2.673779 2.741540 3.716061 2.163217 3.799857 11 C 2.810828 3.062890 3.683489 2.968111 3.931461 12 C 1.943273 2.718026 2.497770 2.364022 3.440252 13 H 3.538637 3.460373 4.358052 3.892005 4.152702 14 H 3.523927 3.964171 4.382535 3.388385 4.908128 15 H 2.409997 3.538841 2.730479 2.514494 4.276397 16 H 2.420506 2.957600 2.675086 3.153339 3.374758 6 7 8 9 10 6 C 0.000000 7 C 1.453191 0.000000 8 H 1.073932 2.184345 0.000000 9 H 2.152626 1.078734 2.443046 0.000000 10 H 2.151693 1.078968 3.032671 1.782130 0.000000 11 C 2.719075 1.944171 3.441786 2.498618 2.364388 12 C 3.062453 2.811654 3.930784 3.684105 2.970045 13 H 2.959905 2.420950 3.377748 2.674565 3.153152 14 H 3.539538 2.410861 4.278177 2.732497 2.513775 15 H 3.964812 3.526536 4.908411 4.385213 3.392690 16 H 3.457914 3.537731 4.149483 4.356573 3.892716 11 12 13 14 15 11 C 0.000000 12 C 1.491281 0.000000 13 H 1.077546 2.179757 0.000000 14 H 1.079334 2.175402 1.784153 0.000000 15 H 2.175432 1.079345 2.989956 2.392216 0.000000 16 H 2.179639 1.077555 2.407305 2.990657 1.784120 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): 4.5244539 3.8860247 2.4677399 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 229.4115410954 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= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000225 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647276329 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 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=4700527. 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= 4.63D-02 8.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.058045847 0.014138348 -0.014689758 2 6 -0.000706259 0.007389461 -0.008100474 3 1 0.002239006 0.001019642 -0.000940687 4 1 -0.002227960 -0.001446922 0.000346830 5 1 -0.002952170 -0.000549480 0.002755096 6 6 -0.000663291 -0.007393128 -0.008098475 7 6 0.058116644 -0.014067771 -0.014611581 8 1 -0.002949754 0.000547533 0.002755003 9 1 0.002252219 -0.001018623 -0.000938766 10 1 -0.002241561 0.001443292 0.000349547 11 6 -0.055642959 0.024500843 0.021343878 12 6 -0.055542094 -0.024571354 0.021427137 13 1 0.000360413 -0.001030316 0.000462784 14 1 0.000776388 -0.001176084 -0.001264233 15 1 0.000793178 0.001197573 -0.001268930 16 1 0.000342352 0.001016984 0.000472630 ------------------------------------------------------------------- Cartesian Forces: Max 0.058116644 RMS 0.018363638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008973 at pt 45 Maximum DWI gradient std dev = 0.003244829 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 1.85209 # OF POINTS ALONG THE PATH = 67 # 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 -0.255524 -1.378588 0.466021 2 6 0 -1.273438 -0.666338 -0.307085 3 1 0 -0.279485 -2.453627 0.371818 4 1 0 -0.187918 -1.085963 1.503570 5 1 0 -1.875163 -1.216094 -1.006243 6 6 0 -1.274975 0.663549 -0.307545 7 6 0 -0.258898 1.378688 0.465297 8 1 0 -1.877950 1.211407 -1.007119 9 1 0 -0.284910 2.453570 0.369915 10 1 0 -0.191193 1.087269 1.503171 11 6 0 1.422752 0.754194 -0.176585 12 6 0 1.423512 -0.751746 -0.177814 13 1 0 1.508229 1.202145 -1.154023 14 1 0 2.128364 1.192974 0.513728 15 1 0 2.130889 -1.190972 0.510424 16 1 0 1.507819 -1.197843 -1.156210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463264 0.000000 3 H 1.079424 2.154821 0.000000 4 H 1.080143 2.152420 1.777569 0.000000 5 H 2.194811 1.073837 2.444734 3.027027 0.000000 6 C 2.409981 1.329888 3.342053 2.742741 2.093195 7 C 2.757278 2.409979 3.833510 2.675361 3.392734 8 H 3.392710 2.093181 4.229542 3.799694 2.427503 9 H 3.833475 3.342056 4.907200 3.717913 4.229557 10 H 2.675868 2.742885 3.718292 2.173235 3.799789 11 C 2.788962 3.050308 3.672665 2.967045 3.930217 12 C 1.904368 2.701397 2.469553 2.352756 3.432662 13 H 3.520732 3.456328 4.346122 3.895530 4.161377 14 H 3.506869 3.962705 4.372136 3.396838 4.913466 15 H 2.394189 3.540199 2.724594 2.524724 4.283616 16 H 2.402848 2.956163 2.665767 3.156338 3.386353 6 7 8 9 10 6 C 0.000000 7 C 1.463258 0.000000 8 H 1.073839 2.194840 0.000000 9 H 2.154845 1.079419 2.444784 0.000000 10 H 2.152398 1.080135 3.026899 1.777591 0.000000 11 C 2.702424 1.905243 3.434161 2.470354 2.353155 12 C 3.049873 2.789775 3.929551 3.673250 2.969000 13 H 2.958519 2.403352 3.389377 2.665295 3.156250 14 H 3.540833 2.394965 4.285309 2.726477 2.523988 15 H 3.963361 3.509454 4.913772 4.374759 3.401175 16 H 3.453832 3.519813 4.158142 4.344623 3.896240 11 12 13 14 15 11 C 0.000000 12 C 1.505941 0.000000 13 H 1.078588 2.185830 0.000000 14 H 1.080254 2.181051 1.779338 0.000000 15 H 2.181080 1.080266 2.980788 2.383949 0.000000 16 H 2.185714 1.078595 2.399989 2.981572 1.779306 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): 4.5386249 3.9318091 2.4852142 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 229.8690161360 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= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000298 0.000000 0.000247 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657249701 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0037 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=4700527. 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 7.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 8.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 5.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.71D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057731244 0.014392159 -0.015734388 2 6 0.000701616 0.005775211 -0.007743216 3 1 0.002613959 0.001077457 -0.001169197 4 1 -0.001680324 -0.001336884 -0.000003895 5 1 -0.003002979 -0.000658092 0.003028999 6 6 0.000739876 -0.005776028 -0.007740117 7 6 0.057812497 -0.014326788 -0.015662621 8 1 -0.003001156 0.000656356 0.003029408 9 1 0.002627132 -0.001076079 -0.001167083 10 1 -0.001691778 0.001333903 -0.000001952 11 6 -0.056313844 0.022767455 0.021903050 12 6 -0.056205933 -0.022834997 0.021982962 13 1 -0.000331383 -0.001025773 0.000666099 14 1 0.000166425 -0.001125623 -0.001029755 15 1 0.000181945 0.001145648 -0.001033717 16 1 -0.000347297 0.001012076 0.000675425 ------------------------------------------------------------------- Cartesian Forces: Max 0.057812497 RMS 0.018356697 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= -0.0034140033 Current lowest Hessian eigenvalue = 0.0001227857 Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007411 at pt 67 Maximum DWI gradient std dev = 0.002750344 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 2.11665 # OF POINTS ALONG THE PATH = 68 # 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 -0.237693 -1.374102 0.460950 2 6 0 -1.272989 -0.664726 -0.309415 3 1 0 -0.269161 -2.449611 0.367091 4 1 0 -0.193129 -1.090591 1.503391 5 1 0 -1.886427 -1.218822 -0.994709 6 6 0 -1.274515 0.661937 -0.309874 7 6 0 -0.241040 1.374222 0.460247 8 1 0 -1.889209 1.214128 -0.995583 9 1 0 -0.274537 2.449560 0.365197 10 1 0 -0.196442 1.091886 1.502999 11 6 0 1.405171 0.760945 -0.169716 12 6 0 1.405966 -0.758518 -0.170922 13 1 0 1.505846 1.198475 -1.151446 14 1 0 2.128129 1.189084 0.510568 15 1 0 2.130712 -1.187011 0.507252 16 1 0 1.505381 -1.194222 -1.153598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472588 0.000000 3 H 1.080055 2.156652 0.000000 4 H 1.081225 2.152609 1.773103 0.000000 5 H 2.204853 1.073758 2.446404 3.020630 0.000000 6 C 2.411354 1.326664 3.339274 2.743844 2.093010 7 C 2.748327 2.411350 3.825071 2.676891 3.398246 8 H 3.398224 2.092999 4.231361 3.799116 2.432951 9 H 3.825038 3.339279 4.899174 3.719513 4.231377 10 H 2.677437 2.743991 3.719916 2.182479 3.799206 11 C 2.766798 3.037202 3.660495 2.963450 3.928703 12 C 1.865428 2.684172 2.440349 2.338953 3.424960 13 H 3.501129 3.449994 4.331874 3.895446 4.168381 14 H 3.488481 3.959368 4.359780 3.401596 4.917370 15 H 2.376234 3.539055 2.715362 2.530183 4.288858 16 H 2.382736 2.951670 2.652828 3.155197 3.395617 6 7 8 9 10 6 C 0.000000 7 C 1.472585 0.000000 8 H 1.073759 2.204888 0.000000 9 H 2.156680 1.080050 2.446462 0.000000 10 H 2.152582 1.081219 3.020483 1.773125 0.000000 11 C 2.685175 1.866273 3.426422 2.441100 2.339373 12 C 3.036771 2.767595 3.928049 3.661048 2.965420 13 H 2.954069 2.383286 3.398666 2.652392 3.155190 14 H 3.539632 2.376924 4.290469 2.717119 2.529426 15 H 3.960034 3.491035 4.917697 4.362344 3.405955 16 H 3.447465 3.500198 4.165136 4.330356 3.896152 11 12 13 14 15 11 C 0.000000 12 C 1.519464 0.000000 13 H 1.079519 2.191170 0.000000 14 H 1.081091 2.186116 1.774716 0.000000 15 H 2.186145 1.081103 2.971915 2.376098 0.000000 16 H 2.191060 1.079524 2.392697 2.972778 1.774687 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): 4.5543576 3.9807375 2.5034760 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 230.3998463837 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= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000361 0.000000 0.000269 Rot= 1.000000 0.000000 -0.000209 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667105366 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0037 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=4700527. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 7.14D-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= 2.21D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 8.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.85D-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 0.055849411 0.014206921 -0.016367700 2 6 0.002129509 0.004318038 -0.007193408 3 1 0.002915596 0.001094817 -0.001364983 4 1 -0.001101820 -0.001199571 -0.000313430 5 1 -0.002951265 -0.000734836 0.003237521 6 6 0.002164073 -0.004315842 -0.007189428 7 6 0.055940087 -0.014149560 -0.016304751 8 1 -0.002949804 0.000733447 0.003238328 9 1 0.002928628 -0.001093249 -0.001362713 10 1 -0.001110715 0.001197095 -0.000312289 11 6 -0.055561902 0.020344495 0.021860631 12 6 -0.055449026 -0.020406589 0.021934865 13 1 -0.000975757 -0.000991992 0.000827420 14 1 -0.000426304 -0.001027806 -0.000761639 15 1 -0.000412191 0.001046077 -0.000764511 16 1 -0.000988520 0.000978556 0.000836085 ------------------------------------------------------------------- Cartesian Forces: Max 0.055940087 RMS 0.017889897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006223 at pt 67 Maximum DWI gradient std dev = 0.002363376 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 2.38121 # OF POINTS ALONG THE PATH = 69 # 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 -0.220073 -1.369587 0.455574 2 6 0 -1.272071 -0.663498 -0.311623 3 1 0 -0.257500 -2.445457 0.361527 4 1 0 -0.196339 -1.094854 1.502063 5 1 0 -1.897728 -1.221881 -0.982124 6 6 0 -1.273586 0.660710 -0.312081 7 6 0 -0.223389 1.369724 0.454890 8 1 0 -1.900505 1.217182 -0.982994 9 1 0 -0.262826 2.445412 0.359641 10 1 0 -0.199681 1.096141 1.501676 11 6 0 1.387436 0.767072 -0.162716 12 6 0 1.388268 -0.764664 -0.163898 13 1 0 1.501079 1.194822 -1.148217 14 1 0 2.125686 1.185472 0.508312 15 1 0 2.128322 -1.183333 0.504988 16 1 0 1.500572 -1.190618 -1.150335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481166 0.000000 3 H 1.080621 2.158209 0.000000 4 H 1.082212 2.152377 1.768811 0.000000 5 H 2.214343 1.073690 2.448037 3.013643 0.000000 6 C 2.412735 1.324209 3.336833 2.744738 2.093481 7 C 2.739313 2.412730 3.816476 2.677956 3.403650 8 H 3.403631 2.093472 4.233454 3.798052 2.439065 9 H 3.816444 3.336838 4.890873 3.720623 4.233471 10 H 2.678537 2.744886 3.721048 2.190998 3.798138 11 C 2.744390 3.023521 3.647052 2.957466 3.926788 12 C 1.826592 2.666357 2.410330 2.322807 3.417061 13 H 3.480043 3.441453 4.315502 3.892021 4.173719 14 H 3.468961 3.954205 4.345661 3.402827 4.919818 15 H 2.356288 3.535499 2.702903 2.531015 4.292093 16 H 2.360422 2.944290 2.636506 3.150221 3.402604 6 7 8 9 10 6 C 0.000000 7 C 1.481168 0.000000 8 H 1.073691 2.214384 0.000000 9 H 2.158241 1.080617 2.448103 0.000000 10 H 2.152344 1.082207 3.013476 1.768831 0.000000 11 C 2.667332 1.827398 3.418481 2.411026 2.323237 12 C 3.023097 2.745168 3.926150 3.647573 2.959445 13 H 2.946721 2.361002 3.405668 2.636091 3.150279 14 H 3.536024 2.356895 4.293625 2.704541 2.530234 15 H 3.954879 3.471477 4.920163 4.348161 3.407196 16 H 3.438900 3.479100 4.170471 4.313967 3.892722 11 12 13 14 15 11 C 0.000000 12 C 1.531736 0.000000 13 H 1.080323 2.195721 0.000000 14 H 1.081827 2.190589 1.770398 0.000000 15 H 2.190620 1.081838 2.963467 2.368808 0.000000 16 H 2.195618 1.080327 2.385440 2.964402 1.770372 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): 4.5716865 4.0328356 2.5225439 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 231.0051643040 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= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000414 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000235 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676633374 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 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=4700667. 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= 4.56D-02 6.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 7.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.052679991 0.013612401 -0.016559054 2 6 0.003471607 0.003102614 -0.006515223 3 1 0.003117299 0.001072763 -0.001516219 4 1 -0.000560053 -0.001059999 -0.000557176 5 1 -0.002814125 -0.000773684 0.003375279 6 6 0.003503669 -0.003097505 -0.006510608 7 6 0.052778711 -0.013565165 -0.016506684 8 1 -0.002812794 0.000772749 0.003376389 9 1 0.003130086 -0.001071200 -0.001513840 10 1 -0.000566256 0.001057827 -0.000556833 11 6 -0.053573295 0.017491684 0.021263474 12 6 -0.053457439 -0.017546329 0.021330187 13 1 -0.001507766 -0.000945202 0.000935500 14 1 -0.000942753 -0.000903203 -0.000493506 15 1 -0.000930044 0.000919662 -0.000495095 16 1 -0.001516839 0.000932586 0.000943408 ------------------------------------------------------------------- Cartesian Forces: Max 0.053573295 RMS 0.017038932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005440 at pt 33 Maximum DWI gradient std dev = 0.002085024 at pt 47 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 2.64577 # OF POINTS ALONG THE PATH = 70 # 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 -0.202731 -1.365084 0.449911 2 6 0 -1.270664 -0.662575 -0.313706 3 1 0 -0.244590 -2.441227 0.355131 4 1 0 -0.197679 -1.098833 1.499762 5 1 0 -1.908987 -1.225207 -0.968435 6 6 0 -1.272168 0.659790 -0.314162 7 6 0 -0.206012 1.365236 0.449243 8 1 0 -1.911759 1.220505 -0.969300 9 1 0 -0.249865 2.441188 0.353255 10 1 0 -0.201041 1.100111 1.499376 11 6 0 1.369575 0.772526 -0.155612 12 6 0 1.370446 -0.770135 -0.156774 13 1 0 1.494162 1.191144 -1.144445 14 1 0 2.121184 1.182165 0.506946 15 1 0 2.123871 -1.179962 0.503619 16 1 0 1.493625 -1.186988 -1.146531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488997 0.000000 3 H 1.081119 2.159577 0.000000 4 H 1.083099 2.151809 1.764767 0.000000 5 H 2.223192 1.073630 2.449643 3.006084 0.000000 6 C 2.414046 1.322366 3.334693 2.745470 2.094475 7 C 2.730322 2.414041 3.807821 2.678674 3.408860 8 H 3.408843 2.094468 4.235782 3.796533 2.445714 9 H 3.807791 3.334698 4.882418 3.721418 4.235800 10 H 2.679285 2.745619 3.721864 2.198947 3.796614 11 C 2.721798 3.009214 3.632437 2.949328 3.924359 12 C 1.787992 2.647954 2.379693 2.304598 3.408895 13 H 3.457704 3.430840 4.297221 3.885634 4.177458 14 H 3.448523 3.947299 4.330000 3.400847 4.920820 15 H 2.334573 3.529671 2.687460 2.527544 4.293359 16 H 2.336229 2.934263 2.617154 3.141838 3.407484 6 7 8 9 10 6 C 0.000000 7 C 1.489003 0.000000 8 H 1.073631 2.223237 0.000000 9 H 2.159612 1.081115 2.449716 0.000000 10 H 2.151770 1.083095 3.005896 1.764784 0.000000 11 C 2.648896 1.788750 3.410268 2.380328 2.305023 12 C 3.008798 2.722551 3.923738 3.632924 2.951309 13 H 2.936714 2.336822 3.410548 2.616743 3.141940 14 H 3.530146 2.335099 4.294811 2.688984 2.526733 15 H 3.947978 3.450991 4.921183 4.332431 3.405214 16 H 3.428270 3.456748 4.174215 4.295669 3.886327 11 12 13 14 15 11 C 0.000000 12 C 1.542662 0.000000 13 H 1.080996 2.199413 0.000000 14 H 1.082453 2.194449 1.766446 0.000000 15 H 2.194484 1.082462 2.955468 2.362131 0.000000 16 H 2.199319 1.080999 2.378133 2.956468 1.766424 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): 4.5906028 4.0880960 2.5424200 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 231.6848812688 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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000457 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685650057 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0036 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=4700709. 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= 4.55D-02 6.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 9.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 8.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 3.61D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.048409468 0.012627839 -0.016278926 2 6 0.004648154 0.002140686 -0.005750337 3 1 0.003200564 0.001013590 -0.001616372 4 1 -0.000102788 -0.000936460 -0.000724448 5 1 -0.002607267 -0.000771886 0.003436512 6 6 0.004678893 -0.002132946 -0.005745416 7 6 0.048514363 -0.012592297 -0.016238241 8 1 -0.002605836 0.000771478 0.003437834 9 1 0.003212980 -0.001012236 -0.001613929 10 1 -0.000106404 0.000934366 -0.000724877 11 6 -0.050452037 0.014398068 0.020141806 12 6 -0.050335299 -0.014443605 0.020199712 13 1 -0.001886980 -0.000898147 0.000986183 14 1 -0.001343474 -0.000771122 -0.000251261 15 1 -0.001332110 0.000785875 -0.000251509 16 1 -0.001892227 0.000886801 0.000993269 ------------------------------------------------------------------- Cartesian Forces: Max 0.050452037 RMS 0.015848178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005105 at pt 29 Maximum DWI gradient std dev = 0.001924607 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 2.91034 # OF POINTS ALONG THE PATH = 71 # 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 -0.185730 -1.360645 0.443980 2 6 0 -1.268743 -0.661891 -0.315662 3 1 0 -0.230535 -2.436983 0.347884 4 1 0 -0.197354 -1.102665 1.496657 5 1 0 -1.920161 -1.228731 -0.953556 6 6 0 -1.270235 0.659110 -0.316117 7 6 0 -0.188971 1.360807 0.443325 8 1 0 -1.922927 1.224027 -0.954415 9 1 0 -0.235757 2.436949 0.346018 10 1 0 -0.200726 1.103934 1.496268 11 6 0 1.351607 0.777263 -0.148434 12 6 0 1.352521 -0.774887 -0.149576 13 1 0 1.485370 1.187349 -1.140238 14 1 0 2.114811 1.179139 0.506420 15 1 0 2.117546 -1.176876 0.503095 16 1 0 1.484818 -1.183239 -1.142293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496072 0.000000 3 H 1.081548 2.160815 0.000000 4 H 1.083890 2.150966 1.761018 0.000000 5 H 2.231314 1.073574 2.451215 2.997916 0.000000 6 C 2.415225 1.321002 3.332816 2.746101 2.095871 7 C 2.721455 2.415218 3.799217 2.679230 3.413797 8 H 3.413781 2.095866 4.238298 3.794582 2.452760 9 H 3.799187 3.332820 4.873935 3.722138 4.238316 10 H 2.679866 2.746250 3.722602 2.206601 3.794657 11 C 2.699076 2.994221 3.616751 2.939342 3.921314 12 C 1.749753 2.628950 2.348637 2.284651 3.400413 13 H 3.434326 3.418297 4.277221 3.876717 4.179706 14 H 3.427374 3.938737 4.313018 3.396072 4.920403 15 H 2.311351 3.521722 2.669353 2.520205 4.292738 16 H 2.310512 2.921851 2.595176 3.130535 3.410509 6 7 8 9 10 6 C 0.000000 7 C 1.496083 0.000000 8 H 1.073575 2.231365 0.000000 9 H 2.160852 1.081544 2.451296 0.000000 10 H 2.150920 1.083887 2.997707 1.761031 0.000000 11 C 2.629854 1.750452 3.401731 2.349204 2.285059 12 C 2.993816 2.699800 3.920713 3.617199 2.941317 13 H 2.924307 2.311098 3.413556 2.594751 3.130661 14 H 3.522149 2.311795 4.294110 2.670764 2.519358 15 H 3.939418 3.429785 4.920782 4.315372 3.400422 16 H 3.415718 3.433355 4.176476 4.275653 3.877399 11 12 13 14 15 11 C 0.000000 12 C 1.552152 0.000000 13 H 1.081544 2.202143 0.000000 14 H 1.082967 2.197643 1.762880 0.000000 15 H 2.197683 1.082976 2.947838 2.356019 0.000000 16 H 2.202061 1.081546 2.370589 2.948894 1.762863 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): 4.6110689 4.1465255 2.5631043 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 232.4384512834 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000492 0.000000 0.000365 Rot= 1.000000 0.000000 -0.000287 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.693981090 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0035 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=4700709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.90D-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= 2.25D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 3.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.42D-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 0.043144286 0.011258118 -0.015498096 2 6 0.005593909 0.001406501 -0.004923575 3 1 0.003153457 0.000919481 -0.001662482 4 1 0.000239980 -0.000840672 -0.000813131 5 1 -0.002343694 -0.000728590 0.003414184 6 6 0.005624359 -0.001396590 -0.004918766 7 6 0.043252753 -0.011235368 -0.015469527 8 1 -0.002341961 0.000728775 0.003415605 9 1 0.003165327 -0.000918516 -0.001660013 10 1 0.000238654 0.000838425 -0.000814282 11 6 -0.046228279 0.011196138 0.018510526 12 6 -0.046113213 -0.011231204 0.018558945 13 1 -0.002092885 -0.000857867 0.000979315 14 1 -0.001604130 -0.000646885 -0.000052649 15 1 -0.001594053 0.000660136 -0.000051601 16 1 -0.002094510 0.000848119 0.000985548 ------------------------------------------------------------------- Cartesian Forces: Max 0.046228279 RMS 0.014336401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005070 at pt 29 Maximum DWI gradient std dev = 0.001901627 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.17492 # OF POINTS ALONG THE PATH = 72 # 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 -0.169137 -1.356339 0.437799 2 6 0 -1.266263 -0.661391 -0.317489 3 1 0 -0.215431 -2.432794 0.339708 4 1 0 -0.195619 -1.106560 1.492905 5 1 0 -1.931253 -1.232380 -0.937332 6 6 0 -1.267743 0.658614 -0.317941 7 6 0 -0.172333 1.356508 0.437153 8 1 0 -1.934010 1.227677 -0.938185 9 1 0 -0.220596 2.432763 0.337854 10 1 0 -0.198994 1.107817 1.492510 11 6 0 1.333543 0.781222 -0.141205 12 6 0 1.334504 -0.778858 -0.142329 13 1 0 1.474985 1.183291 -1.135693 14 1 0 2.106764 1.176322 0.506657 15 1 0 2.109547 -1.173997 0.503340 16 1 0 1.474432 -1.179224 -1.137719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502364 0.000000 3 H 1.081906 2.161950 0.000000 4 H 1.084592 2.149879 1.757599 0.000000 5 H 2.238616 1.073520 2.452728 2.989032 0.000000 6 C 2.416218 1.320005 3.331166 2.746717 2.097557 7 C 2.712848 2.416212 3.790800 2.679899 3.418383 8 H 3.418369 2.097553 4.240941 3.792211 2.460059 9 H 3.790769 3.331169 4.865561 3.723114 4.240958 10 H 2.680554 2.746863 3.723594 2.214379 3.792278 11 C 2.676278 2.978456 3.600070 2.927862 3.917564 12 C 1.712007 2.609305 2.317361 2.263329 3.391590 13 H 3.410093 3.403931 4.255630 3.865729 4.180583 14 H 3.405707 3.928577 4.294902 3.388983 4.918590 15 H 2.286907 3.511783 2.648937 2.509498 4.290339 16 H 2.283626 2.907291 2.570966 3.116815 3.411990 6 7 8 9 10 6 C 0.000000 7 C 1.502380 0.000000 8 H 1.073521 2.238672 0.000000 9 H 2.161988 1.081904 2.452814 0.000000 10 H 2.149824 1.084591 2.988800 1.757606 0.000000 11 C 2.610164 1.712634 3.392846 2.317851 2.263705 12 C 2.978062 2.676966 3.916983 3.600476 2.929822 13 H 2.909735 2.284186 3.415000 2.570509 3.116946 14 H 3.512162 2.287265 4.291627 2.650234 2.508609 15 H 3.929256 3.408051 4.918982 4.297170 3.393301 16 H 3.401353 3.409104 4.177375 4.254043 3.866395 11 12 13 14 15 11 C 0.000000 12 C 1.560081 0.000000 13 H 1.081976 2.203755 0.000000 14 H 1.083374 2.200068 1.759689 0.000000 15 H 2.200114 1.083381 2.940392 2.350323 0.000000 16 H 2.203687 1.081977 2.362515 2.941498 1.759679 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): 4.6330240 4.2081907 2.5846044 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 233.2655114523 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000521 0.000000 0.000403 Rot= 1.000000 0.000000 -0.000314 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.701449726 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0033 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=4700667. 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= 4.53D-02 6.91D-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= 2.26D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 5.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 4.08D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.28D-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 0.036931408 0.009493949 -0.014187228 2 6 0.006244798 0.000860494 -0.004047399 3 1 0.002968041 0.000791707 -0.001653279 4 1 0.000452222 -0.000778947 -0.000825653 5 1 -0.002032936 -0.000643425 0.003298262 6 6 0.006275746 -0.000848991 -0.004043244 7 6 0.037039638 -0.009484520 -0.014170428 8 1 -0.002030704 0.000644226 0.003299675 9 1 0.002979115 -0.000791297 -0.001650798 10 1 0.000452747 0.000776337 -0.000827445 11 6 -0.040870885 0.007982668 0.016372249 12 6 -0.040760958 -0.008006236 0.016411200 13 1 -0.002118887 -0.000824625 0.000916709 14 1 -0.001710381 -0.000540395 0.000091534 15 1 -0.001701582 0.000552371 0.000093754 16 1 -0.002117381 0.000816684 0.000922089 ------------------------------------------------------------------- Cartesian Forces: Max 0.040870885 RMS 0.012503642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005257 at pt 19 Maximum DWI gradient std dev = 0.002061667 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.43949 # OF POINTS ALONG THE PATH = 73 # 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 -0.153046 -1.352273 0.431373 2 6 0 -1.263146 -0.661030 -0.319176 3 1 0 -0.199344 -2.428754 0.330410 4 1 0 -0.192777 -1.110850 1.488649 5 1 0 -1.942327 -1.236068 -0.919487 6 6 0 -1.264611 0.658259 -0.319626 7 6 0 -0.156191 1.352444 0.430732 8 1 0 -1.945070 1.231371 -0.920333 9 1 0 -0.204449 2.428723 0.328571 10 1 0 -0.196144 1.112090 1.488243 11 6 0 1.315395 0.784302 -0.133946 12 6 0 1.316407 -0.781947 -0.135053 13 1 0 1.463266 1.178755 -1.130900 14 1 0 2.097235 1.173583 0.507566 15 1 0 2.100066 -1.171193 0.504264 16 1 0 1.462729 -1.174726 -1.132896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507801 0.000000 3 H 1.082196 2.162981 0.000000 4 H 1.085217 2.148548 1.754546 0.000000 5 H 2.244962 1.073466 2.454126 2.979215 0.000000 6 C 2.416985 1.319290 3.329713 2.747441 2.099430 7 C 2.704719 2.416979 3.782775 2.681108 3.422538 8 H 3.422525 2.099426 4.243634 3.789422 2.467440 9 H 3.782744 3.329714 4.857481 3.724848 4.243650 10 H 2.681775 2.747583 3.725341 2.222942 3.789480 11 C 2.653462 2.961785 3.582428 2.915304 3.913020 12 C 1.674933 2.588941 2.286074 2.241031 3.382441 13 H 3.385154 3.387777 4.232472 3.853155 4.180207 14 H 3.383714 3.916819 4.275804 3.380135 4.915380 15 H 2.261552 3.499931 2.626589 2.495953 4.286282 16 H 2.255923 2.890748 2.544865 3.101174 3.412289 6 7 8 9 10 6 C 0.000000 7 C 1.507821 0.000000 8 H 1.073466 2.245022 0.000000 9 H 2.163018 1.082194 2.454216 0.000000 10 H 2.148482 1.085216 2.978960 1.754546 0.000000 11 C 2.589748 1.675474 3.383624 2.286475 2.241359 12 C 2.961404 2.654106 3.912460 3.582786 2.917238 13 H 2.893164 2.256436 3.415240 2.544356 3.101289 14 H 3.500259 2.261819 4.287478 2.627768 2.495015 15 H 3.917492 3.385978 4.915782 4.277973 3.384402 16 H 3.385207 3.384143 4.177030 4.230865 3.853798 11 12 13 14 15 11 C 0.000000 12 C 1.566250 0.000000 13 H 1.082301 2.204003 0.000000 14 H 1.083674 2.201533 1.756847 0.000000 15 H 2.201586 1.083679 2.932836 2.344781 0.000000 16 H 2.203951 1.082302 2.353482 2.933985 1.756845 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): 4.6563681 4.2732691 2.6069388 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 234.1662788508 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000550 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000343 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.707870385 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0030 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=4700815. 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= 4.53D-02 6.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 3.68D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.029788395 0.007317000 -0.012319491 2 6 0.006521002 0.000461997 -0.003124845 3 1 0.002637662 0.000630836 -0.001587251 4 1 0.000528182 -0.000753375 -0.000766450 5 1 -0.001680281 -0.000515037 0.003073077 6 6 0.006552848 -0.000449673 -0.003121990 7 6 0.029890774 -0.007320602 -0.012313138 8 1 -0.001677397 0.000516459 0.003074343 9 1 0.002647567 -0.000631078 -0.001584740 10 1 0.000529997 0.000750223 -0.000768744 11 6 -0.034305284 0.004848608 0.013723761 12 6 -0.034205509 -0.004860200 0.013754110 13 1 -0.001966455 -0.000791079 0.000801100 14 1 -0.001653182 -0.000455339 0.000175689 15 1 -0.001645753 0.000466215 0.000178888 16 1 -0.001962567 0.000785045 0.000805679 ------------------------------------------------------------------- Cartesian Forces: Max 0.034305284 RMS 0.010340187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005596 at pt 19 Maximum DWI gradient std dev = 0.002509675 at pt 72 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.70406 # OF POINTS ALONG THE PATH = 74 # 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 -0.137615 -1.348653 0.424689 2 6 0 -1.259247 -0.660777 -0.320692 3 1 0 -0.182299 -2.425023 0.319557 4 1 0 -0.189200 -1.116122 1.484017 5 1 0 -1.953542 -1.239667 -0.899531 6 6 0 -1.260692 0.658013 -0.321142 7 6 0 -0.140703 1.348818 0.424049 8 1 0 -1.956263 1.234980 -0.900369 9 1 0 -0.187339 2.424988 0.317736 10 1 0 -0.192551 1.117337 1.483595 11 6 0 1.297187 0.786316 -0.126673 12 6 0 1.298254 -0.783964 -0.127765 13 1 0 1.450442 1.173420 -1.125940 14 1 0 2.086409 1.170716 0.509046 15 1 0 2.089288 -1.168253 0.505770 16 1 0 1.449937 -1.169427 -1.127905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512225 0.000000 3 H 1.082415 2.163863 0.000000 4 H 1.085776 2.146932 1.751924 0.000000 5 H 2.250117 1.073412 2.455310 2.968075 0.000000 6 C 2.417493 1.318790 3.328444 2.748499 2.101371 7 C 2.697473 2.417489 3.775517 2.683619 3.426150 8 H 3.426138 2.101369 4.246268 3.786224 2.474648 9 H 3.775484 3.328441 4.850015 3.728227 4.246281 10 H 2.684290 2.748633 3.728728 2.233462 3.786270 11 C 2.630732 2.943990 3.563804 2.902230 3.907576 12 C 1.638841 2.567724 2.255041 2.218263 3.373049 13 H 3.359647 3.369735 4.207624 3.839570 4.178678 14 H 3.361640 3.903363 4.255853 3.370251 4.910726 15 H 2.235669 3.486152 2.602740 2.480160 4.280706 16 H 2.227778 2.872281 2.517115 3.084113 3.411856 6 7 8 9 10 6 C 0.000000 7 C 1.512249 0.000000 8 H 1.073413 2.250178 0.000000 9 H 2.163898 1.082414 2.455400 0.000000 10 H 2.146853 1.085776 2.967794 1.751915 0.000000 11 C 2.568468 1.639278 3.374143 2.255341 2.218527 12 C 2.943619 2.631321 3.907036 3.564103 2.904123 13 H 2.874646 2.228221 3.414719 2.516534 3.084193 14 H 3.486425 2.235838 4.281796 2.603791 2.479165 15 H 3.904023 3.363805 4.911134 4.257907 3.374442 16 H 3.367182 3.358609 4.175541 4.205992 3.840181 11 12 13 14 15 11 C 0.000000 12 C 1.570280 0.000000 13 H 1.082529 2.202468 0.000000 14 H 1.083870 2.201701 1.754320 0.000000 15 H 2.201760 1.083872 2.924728 2.338973 0.000000 16 H 2.202436 1.082529 2.342847 2.925914 1.754327 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): 4.6808794 4.3421111 2.6301138 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 235.1411596907 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= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000585 0.000000 0.000484 Rot= 1.000000 0.000000 -0.000377 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.713048728 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0027 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=4700815. 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= 4.53D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 5.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 3.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021761689 0.004716796 -0.009881369 2 6 0.006299473 0.000174929 -0.002151330 3 1 0.002154586 0.000438153 -0.001460351 4 1 0.000470265 -0.000762158 -0.000641793 5 1 -0.001285389 -0.000339901 0.002712300 6 6 0.006331924 -0.000162814 -0.002150534 7 6 0.021850021 -0.004731739 -0.009882802 8 1 -0.001281771 0.000341889 0.002713248 9 1 0.002162762 -0.000439046 -0.001457739 10 1 0.000472699 0.000758340 -0.000644347 11 6 -0.026448473 0.001932822 0.010572297 12 6 -0.026366083 -0.001932924 0.010595967 13 1 -0.001640520 -0.000740332 0.000636484 14 1 -0.001425869 -0.000387977 0.000197839 15 1 -0.001420057 0.000397768 0.000201759 16 1 -0.001635256 0.000736194 0.000640371 ------------------------------------------------------------------- Cartesian Forces: Max 0.026448473 RMS 0.007842973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005956 at pt 19 Maximum DWI gradient std dev = 0.003533593 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.96858 # OF POINTS ALONG THE PATH = 75 # 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 -0.123189 -1.345953 0.417677 2 6 0 -1.254290 -0.660604 -0.321938 3 1 0 -0.164305 -2.421965 0.306105 4 1 0 -0.185454 -1.123661 1.479151 5 1 0 -1.965240 -1.242893 -0.876564 6 6 0 -1.255708 0.657850 -0.322388 7 6 0 -0.126212 1.346101 0.417035 8 1 0 -1.967925 1.238225 -0.877396 9 1 0 -0.169276 2.421917 0.304310 10 1 0 -0.188782 1.124836 1.478705 11 6 0 1.279025 0.786895 -0.119403 12 6 0 1.280150 -0.784539 -0.120477 13 1 0 1.436753 1.166763 -1.120897 14 1 0 2.074517 1.167378 0.510981 15 1 0 2.077445 -1.164826 0.507745 16 1 0 1.436302 -1.162800 -1.122825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515296 0.000000 3 H 1.082562 2.164462 0.000000 4 H 1.086286 2.144937 1.749879 0.000000 5 H 2.253627 1.073369 2.456070 2.954868 0.000000 6 C 2.417751 1.318454 3.327374 2.750412 2.103181 7 C 2.692055 2.417748 3.769890 2.689112 3.429039 8 H 3.429029 2.103178 4.248612 3.782726 2.481120 9 H 3.769856 3.327368 4.843884 3.735189 4.248621 10 H 2.689772 2.750530 3.735690 2.248499 3.782754 11 C 2.608390 2.924715 3.544156 2.889688 3.901101 12 C 1.604418 2.545454 2.224766 2.195862 3.363675 13 H 3.333822 3.349525 4.180752 3.825943 4.176086 14 H 3.339977 3.887959 4.235289 3.360607 4.904520 15 H 2.209911 3.470313 2.578080 2.462932 4.273839 16 H 2.199706 2.851825 2.487826 3.066253 3.411385 6 7 8 9 10 6 C 0.000000 7 C 1.515321 0.000000 8 H 1.073369 2.253684 0.000000 9 H 2.164491 1.082562 2.456154 0.000000 10 H 2.144841 1.086286 2.954559 1.749858 0.000000 11 C 2.546121 1.604733 3.364660 2.224951 2.196045 12 C 2.924352 2.608908 3.900576 3.544382 2.891515 13 H 2.854112 2.200058 3.414122 2.487158 3.066276 14 H 3.470522 2.209972 4.274803 2.578990 2.461874 15 H 3.888596 3.342018 4.904924 4.237200 3.364684 16 H 3.346996 3.332747 4.172998 4.179090 3.826504 11 12 13 14 15 11 C 0.000000 12 C 1.571435 0.000000 13 H 1.082667 2.198396 0.000000 14 H 1.083955 2.199940 1.752075 0.000000 15 H 2.200001 1.083955 2.915350 2.332207 0.000000 16 H 2.198387 1.082667 2.329564 2.916568 1.752092 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): 4.7058457 4.4152668 2.6539694 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 236.1863656703 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= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000638 0.000000 0.000517 Rot= 1.000000 0.000000 -0.000422 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724480. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.716795567 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0023 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=4700910. 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= 4.53D-02 5.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 3.42D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013076462 0.001745191 -0.006911299 2 6 0.005357617 -0.000031002 -0.001119235 3 1 0.001511022 0.000221448 -0.001261833 4 1 0.000293013 -0.000796269 -0.000464434 5 1 -0.000838698 -0.000112484 0.002170027 6 6 0.005388949 0.000041375 -0.001121284 7 6 0.013139623 -0.001767315 -0.006916031 8 1 -0.000834468 0.000114889 0.002170419 9 1 0.001516644 -0.000222786 -0.001258971 10 1 0.000295271 0.000791775 -0.000466826 11 6 -0.017310990 -0.000454985 0.006984230 12 6 -0.017255556 0.000464188 0.007004260 13 1 -0.001148133 -0.000640446 0.000431085 14 1 -0.001025853 -0.000323025 0.000160572 15 1 -0.001022123 0.000331399 0.000164879 16 1 -0.001142780 0.000638047 0.000434439 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310990 RMS 0.005058216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006010 at pt 28 Maximum DWI gradient std dev = 0.006095394 at pt 73 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.23293 # OF POINTS ALONG THE PATH = 76 # 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 -0.110737 -1.345671 0.410071 2 6 0 -1.247803 -0.660483 -0.322492 3 1 0 -0.145731 -2.420737 0.286933 4 1 0 -0.182789 -1.137329 1.474261 5 1 0 -1.978150 -1.244817 -0.849047 6 6 0 -1.249180 0.657742 -0.322948 7 6 0 -0.113694 1.345787 0.409423 8 1 0 -1.980767 1.240180 -0.849881 9 1 0 -0.150637 2.420663 0.285190 10 1 0 -0.186087 1.138423 1.473780 11 6 0 1.261489 0.785347 -0.112158 12 6 0 1.262669 -0.782973 -0.113205 13 1 0 1.422918 1.157879 -1.115877 14 1 0 2.062207 1.162986 0.513234 15 1 0 2.065177 -1.160312 0.510070 16 1 0 1.422548 -1.153942 -1.117750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516262 0.000000 3 H 1.082661 2.164360 0.000000 4 H 1.086783 2.142419 1.748788 0.000000 5 H 2.254503 1.073365 2.455809 2.938135 0.000000 6 C 2.418063 1.318226 3.326648 2.754891 2.104260 7 C 2.691460 2.418062 3.768652 2.702687 3.430915 8 H 3.430906 2.104257 4.249943 3.779802 2.484999 9 H 3.768615 3.326636 4.841403 3.751563 4.249946 10 H 2.703309 2.754977 3.752047 2.275754 3.779795 11 C 2.587850 2.903654 3.523991 2.880858 3.893563 12 C 1.573751 2.522157 2.196810 2.175997 3.355246 13 H 3.308834 3.326958 4.151509 3.815113 4.172698 14 H 3.320496 3.870355 4.215362 3.354852 4.896715 15 H 2.186084 3.452365 2.554717 2.446128 4.266479 16 H 2.173008 2.829613 2.457113 3.048919 3.412508 6 7 8 9 10 6 C 0.000000 7 C 1.516279 0.000000 8 H 1.073365 2.254543 0.000000 9 H 2.164375 1.082661 2.455870 0.000000 10 H 2.142300 1.086783 2.937794 1.748755 0.000000 11 C 2.522731 1.573934 3.356088 2.196871 2.176083 12 C 2.903280 2.588269 3.893034 3.524121 2.882564 13 H 2.831780 2.173252 3.415055 2.456357 3.048869 14 H 3.452500 2.186033 4.267280 2.555472 2.445011 15 H 3.870943 3.322370 4.897090 4.217082 3.358736 16 H 3.324460 3.307710 4.169667 4.149813 3.815583 11 12 13 14 15 11 C 0.000000 12 C 1.568320 0.000000 13 H 1.082724 2.190419 0.000000 14 H 1.083918 2.195095 1.750063 0.000000 15 H 2.195147 1.083917 2.903482 2.323302 0.000000 16 H 2.190433 1.082724 2.311821 2.904725 1.750089 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): 4.7278648 4.4926798 2.6770314 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 237.2583994001 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= 5.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000732 0.000000 0.000486 Rot= 1.000000 0.000000 -0.000476 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.718986754 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. 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= 4.53D-02 5.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-12 3.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.004658987 -0.001249336 -0.003659182 2 6 0.003266267 -0.000182648 -0.000052079 3 1 0.000726289 0.000023432 -0.000961983 4 1 0.000054000 -0.000817624 -0.000279814 5 1 -0.000319791 0.000158978 0.001374431 6 6 0.003291334 0.000188744 -0.000057214 7 6 0.004685923 0.001228424 -0.003660933 8 1 -0.000315726 -0.000156505 0.001373963 9 1 0.000728414 -0.000024500 -0.000958718 10 1 0.000055196 0.000812767 -0.000281245 11 6 -0.007431734 -0.001517225 0.003272707 12 6 -0.007411504 0.001530656 0.003292104 13 1 -0.000514137 -0.000432759 0.000210448 14 1 -0.000482200 -0.000220296 0.000084962 15 1 -0.000481118 0.000226237 0.000089206 16 1 -0.000510200 0.000431656 0.000213347 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431734 RMS 0.002242806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004743 at pt 28 Maximum DWI gradient std dev = 0.014708516 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26317 NET REACTION COORDINATE UP TO THIS POINT = 4.49610 # OF POINTS ALONG THE PATH = 77 # 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 -0.103933 -1.353672 0.400845 2 6 0 -1.241219 -0.660379 -0.320019 3 1 0 -0.131424 -2.426012 0.252249 4 1 0 -0.184118 -1.170621 1.469670 5 1 0 -1.992287 -1.241937 -0.819738 6 6 0 -1.242530 0.657651 -0.320494 7 6 0 -0.106843 1.353731 0.400204 8 1 0 -1.994773 1.237348 -0.820606 9 1 0 -0.136312 2.425884 0.250654 10 1 0 -0.187394 1.171524 1.469142 11 6 0 1.249481 0.782191 -0.105325 12 6 0 1.250694 -0.779769 -0.106303 13 1 0 1.415564 1.147396 -1.111014 14 1 0 2.053274 1.158158 0.516875 15 1 0 2.056240 -1.155304 0.513885 16 1 0 1.415327 -1.143493 -1.112769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514503 0.000000 3 H 1.082936 2.162544 0.000000 4 H 1.087347 2.140279 1.749542 0.000000 5 H 2.251264 1.073327 2.452347 2.918210 0.000000 6 C 2.421188 1.318031 3.327397 2.769025 2.102335 7 C 2.707404 2.421192 3.782718 2.742642 3.432295 8 H 3.432288 2.102331 4.247740 3.784461 2.479286 9 H 3.782677 3.327387 4.851899 3.797780 4.247739 10 H 2.743144 2.769027 3.798187 2.342147 3.784363 11 C 2.578729 2.886293 3.511029 2.889513 3.887999 12 C 1.556142 2.503909 2.179203 2.166827 3.352538 13 H 3.293923 3.309415 4.125640 3.819963 4.172194 14 H 3.313049 3.855017 4.205854 3.367039 4.890148 15 H 2.172205 3.437089 2.543428 2.435767 4.263405 16 H 2.154844 2.814087 2.429108 3.037754 3.421606 6 7 8 9 10 6 C 0.000000 7 C 1.514503 0.000000 8 H 1.073326 2.251266 0.000000 9 H 2.162539 1.082934 2.452364 0.000000 10 H 2.140134 1.087344 2.917858 1.749497 0.000000 11 C 2.504382 1.556223 3.353204 2.179191 2.166825 12 C 2.885866 2.579007 3.887421 3.511042 2.890963 13 H 2.816068 2.155012 3.423861 2.428372 3.037641 14 H 3.437153 2.172088 4.264013 2.544070 2.434663 15 H 3.855500 3.314680 4.890434 4.207313 3.370539 16 H 3.306966 3.292751 4.169237 4.123949 3.820245 11 12 13 14 15 11 C 0.000000 12 C 1.561961 0.000000 13 H 1.082761 2.179586 0.000000 14 H 1.083774 2.188161 1.748374 0.000000 15 H 2.188188 1.083773 2.890189 2.313465 0.000000 16 H 2.179611 1.082761 2.290890 2.891420 1.748402 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): 4.7256646 4.5573266 2.6858184 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 237.9147961369 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= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000715 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000388 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.719846110 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. 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= 4.53D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 9.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 9.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.26D-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 0.000155542 -0.002370241 -0.001385924 2 6 0.000283130 -0.000235227 0.000675124 3 1 0.000111110 0.000090298 -0.000516094 4 1 -0.000028772 -0.000662585 -0.000304262 5 1 0.000077654 0.000263282 0.000475909 6 6 0.000292319 0.000235324 0.000671625 7 6 0.000156455 0.002360367 -0.001383322 8 1 0.000079013 -0.000261400 0.000474925 9 1 0.000111021 -0.000088630 -0.000513539 10 1 -0.000028872 0.000658713 -0.000302659 11 6 -0.000577287 -0.000294028 0.000885868 12 6 -0.000577315 0.000302388 0.000901579 13 1 0.000034653 -0.000121324 0.000082387 14 1 -0.000062418 -0.000048697 0.000075293 15 1 -0.000063041 0.000051057 0.000078716 16 1 0.000036809 0.000120703 0.000084377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370241 RMS 0.000661432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000744 at pt 32 Maximum DWI gradient std dev = 0.053399560 at pt 38 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25020 NET REACTION COORDINATE UP TO THIS POINT = 4.74630 # OF POINTS ALONG THE PATH = 78 # 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 -0.102845 -1.367059 0.389775 2 6 0 -1.241808 -0.660334 -0.313647 3 1 0 -0.126977 -2.435060 0.210445 4 1 0 -0.186372 -1.214658 1.463406 5 1 0 -2.005355 -1.236321 -0.800334 6 6 0 -1.243086 0.657615 -0.314121 7 6 0 -0.105747 1.367076 0.389167 8 1 0 -2.007764 1.231765 -0.801204 9 1 0 -0.131889 2.434889 0.209031 10 1 0 -0.189642 1.215367 1.462861 11 6 0 1.249233 0.781921 -0.099654 12 6 0 1.250469 -0.779457 -0.100531 13 1 0 1.426281 1.142426 -1.105275 14 1 0 2.049949 1.156766 0.527104 15 1 0 2.052870 -1.153751 0.524400 16 1 0 1.426248 -1.138587 -1.106867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513770 0.000000 3 H 1.083221 2.160363 0.000000 4 H 1.087605 2.139891 1.750091 0.000000 5 H 2.247888 1.073140 2.446825 2.904081 0.000000 6 C 2.427947 1.317950 3.329491 2.789562 2.098679 7 C 2.734136 2.427956 3.806393 2.797471 3.435273 8 H 3.435264 2.098676 4.243395 3.798804 2.468088 9 H 3.806353 3.329493 4.869952 3.859485 4.243405 10 H 2.797851 2.789496 3.859804 2.430027 3.798637 11 C 2.585685 2.886377 3.512703 2.913837 3.893147 12 C 1.554713 2.504207 2.176025 2.167905 3.361374 13 H 3.297107 3.315919 4.116082 3.841174 4.186592 14 H 3.320101 3.852840 4.211946 3.391378 4.892284 15 H 2.170422 3.435213 2.547951 2.428919 4.269769 16 H 2.151805 2.824260 2.414262 3.035233 3.446652 6 7 8 9 10 6 C 0.000000 7 C 1.513767 0.000000 8 H 1.073140 2.247879 0.000000 9 H 2.160359 1.083217 2.446833 0.000000 10 H 2.139743 1.087600 2.903761 1.750046 0.000000 11 C 2.504616 1.554774 3.361927 2.176026 2.167877 12 C 2.885934 2.585871 3.892562 3.512658 2.915036 13 H 2.826037 2.151960 3.448638 2.413660 3.035103 14 H 3.435243 2.170318 4.270253 2.548566 2.427930 15 H 3.853245 3.321518 4.892511 4.213190 3.394450 16 H 3.313629 3.295978 4.183831 4.114501 3.841316 11 12 13 14 15 11 C 0.000000 12 C 1.561379 0.000000 13 H 1.082858 2.175789 0.000000 14 H 1.083735 2.186791 1.747520 0.000000 15 H 2.186802 1.083736 2.884595 2.310520 0.000000 16 H 2.175814 1.082860 2.281014 2.885743 1.747547 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): 4.6980887 4.5707319 2.6680561 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 237.6990575298 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= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000137 -0.000002 -0.000507 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720189502 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 9.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 3.31D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 2.23D-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 0.000035549 -0.001150719 -0.000765072 2 6 -0.000253636 -0.000111237 0.000533582 3 1 0.000027052 0.000260838 -0.000217846 4 1 0.000008061 -0.000369254 -0.000378449 5 1 -0.000011153 0.000082420 0.000195246 6 6 -0.000253047 0.000111652 0.000535489 7 6 0.000035387 0.001146529 -0.000764178 8 1 -0.000011209 -0.000081788 0.000195352 9 1 0.000027474 -0.000258035 -0.000217101 10 1 0.000007908 0.000367377 -0.000375454 11 6 0.000131188 0.000070452 0.000452824 12 6 0.000134509 -0.000069124 0.000461778 13 1 0.000091298 -0.000034455 0.000093038 14 1 -0.000030630 -0.000012078 0.000076949 15 1 -0.000031650 0.000013226 0.000078667 16 1 0.000092898 0.000034196 0.000095176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150719 RMS 0.000351374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001087 at pt 47 Maximum DWI gradient std dev = 0.099031359 at pt 49 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26084 NET REACTION COORDINATE UP TO THIS POINT = 5.00714 # OF POINTS ALONG THE PATH = 79 # 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 -0.101760 -1.378230 0.377048 2 6 0 -1.245522 -0.660251 -0.306596 3 1 0 -0.123382 -2.441249 0.169396 4 1 0 -0.187783 -1.255567 1.454363 5 1 0 -2.021613 -1.232173 -0.778389 6 6 0 -1.246806 0.657550 -0.307017 7 6 0 -0.104658 1.378218 0.376490 8 1 0 -2.024021 1.227656 -0.779159 9 1 0 -0.128295 2.441052 0.168127 10 1 0 -0.191013 1.256147 1.453842 11 6 0 1.251853 0.781979 -0.093644 12 6 0 1.253142 -0.779499 -0.094383 13 1 0 1.443822 1.139318 -1.097753 14 1 0 2.046142 1.155850 0.541866 15 1 0 2.049009 -1.152665 0.539570 16 1 0 1.444113 -1.135605 -1.099124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513623 0.000000 3 H 1.083327 2.158176 0.000000 4 H 1.087683 2.138736 1.749609 0.000000 5 H 2.245484 1.073313 2.442016 2.889405 0.000000 6 C 2.433818 1.317801 3.330406 2.807847 2.096084 7 C 2.756449 2.433831 3.825123 2.847024 3.438401 8 H 3.438392 2.096084 4.239463 3.811402 2.459831 9 H 3.825084 3.330411 4.882304 3.914452 4.239473 10 H 2.847348 2.807795 3.914730 2.511716 3.811258 11 C 2.592358 2.891757 3.514208 2.936064 3.904006 12 C 1.554505 2.510493 2.173893 2.168299 3.375914 13 H 3.301804 3.331208 4.108802 3.861464 4.211318 14 H 3.325989 3.853980 4.217189 3.411452 4.898199 15 H 2.168663 3.436918 2.552794 2.418817 4.279403 16 H 2.151204 2.843976 2.402267 3.032784 3.481874 6 7 8 9 10 6 C 0.000000 7 C 1.513621 0.000000 8 H 1.073314 2.245472 0.000000 9 H 2.158173 1.083323 2.442019 0.000000 10 H 2.138607 1.087680 2.889121 1.749571 0.000000 11 C 2.510838 1.554558 3.376375 2.173904 2.168274 12 C 2.891377 2.592506 3.903509 3.514147 2.937080 13 H 2.845496 2.151338 3.483567 2.401773 3.032651 14 H 3.436919 2.168580 4.279776 2.553351 2.417979 15 H 3.854346 3.327198 4.898423 4.218226 3.414084 16 H 3.329247 3.300824 4.208958 4.107417 3.861574 11 12 13 14 15 11 C 0.000000 12 C 1.561478 0.000000 13 H 1.082949 2.173699 0.000000 14 H 1.083765 2.186146 1.746829 0.000000 15 H 2.186153 1.083768 2.881018 2.308518 0.000000 16 H 2.173726 1.082953 2.274924 2.882022 1.746857 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): 4.6789385 4.5684978 2.6466375 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 237.3906735221 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= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian_irc.chk" B after Tr= -0.000005 -0.000001 -0.000230 Rot= 1.000000 0.000001 0.000103 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720350006 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.64D-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= 2.35D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 9.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-12 3.35D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000016199 -0.000413049 -0.000157801 2 6 -0.000129254 -0.000108267 0.000171977 3 1 0.000007922 0.000261556 -0.000039249 4 1 0.000013557 -0.000154528 -0.000321340 5 1 0.000075290 0.000060226 0.000113534 6 6 -0.000129815 0.000109160 0.000173558 7 6 -0.000016872 0.000411244 -0.000157358 8 1 0.000075580 -0.000060205 0.000113974 9 1 0.000008298 -0.000259779 -0.000038962 10 1 0.000013617 0.000153642 -0.000319286 11 6 0.000064172 0.000075753 0.000131256 12 6 0.000067169 -0.000077065 0.000135467 13 1 0.000021548 -0.000023380 0.000093835 14 1 -0.000037635 -0.000014311 0.000001780 15 1 -0.000039620 0.000015270 0.000001740 16 1 0.000022241 0.000023733 0.000096875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413049 RMS 0.000145993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000904 at pt 57 Maximum DWI gradient std dev = 0.208989556 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 5.27152 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603208 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11714 -5.27152 2 -0.11698 -5.00714 3 -0.11663 -4.74630 4 -0.11578 -4.49610 5 -0.11359 -4.23293 6 -0.10984 -3.96858 7 -0.10466 -3.70406 8 -0.09824 -3.43949 9 -0.09077 -3.17492 10 -0.08244 -2.91034 11 -0.07342 -2.64577 12 -0.06390 -2.38121 13 -0.05404 -2.11665 14 -0.04407 -1.85209 15 -0.03424 -1.58752 16 -0.02487 -1.32295 17 -0.01640 -1.05837 18 -0.00930 -0.79378 19 -0.00406 -0.52919 20 -0.00096 -0.26462 21 0.00000 0.00000 22 -0.00080 0.26455 23 -0.00281 0.52905 24 -0.00554 0.79355 25 -0.00861 1.05805 26 -0.01179 1.32258 27 -0.01493 1.58713 28 -0.01796 1.85170 29 -0.02084 2.11629 30 -0.02354 2.38090 31 -0.02605 2.64551 32 -0.02838 2.91013 33 -0.03052 3.17474 34 -0.03248 3.43936 35 -0.03428 3.70397 36 -0.03592 3.96858 37 -0.03741 4.23319 38 -0.03877 4.49780 39 -0.04000 4.76241 40 -0.04113 5.02703 41 -0.04216 5.29164 42 -0.04309 5.55625 43 -0.04394 5.82087 44 -0.04472 6.08548 45 -0.04544 6.35010 46 -0.04609 6.61472 47 -0.04669 6.87934 48 -0.04724 7.14396 49 -0.04774 7.40857 50 -0.04820 7.67319 51 -0.04862 7.93781 52 -0.04901 8.20242 53 -0.04937 8.46702 54 -0.04969 8.73163 55 -0.04999 8.99623 56 -0.05027 9.26082 57 -0.05053 9.52540 58 -0.05077 9.78999 59 -0.05100 10.05456 60 -0.05121 10.31914 61 -0.05141 10.58372 62 -0.05160 10.84830 63 -0.05179 11.11289 64 -0.05196 11.37747 65 -0.05213 11.64204 66 -0.05229 11.90659 67 -0.05245 12.17112 68 -0.05259 12.43559 69 -0.05272 12.69994 70 -0.05285 12.96403 71 -0.05297 13.22756 72 -0.05309 13.49069 73 -0.05322 13.75426 74 -0.05338 14.01842 75 -0.05355 14.28286 76 -0.05374 14.54739 77 -0.05392 14.81191 78 -0.05408 15.07629 79 -0.05422 15.34032 80 -0.05433 15.60387 81 -0.05442 15.86749 -------------------------------------------------------------------------- Total number of points: 80 Total number of gradient calculations: 81 Total number of Hessian calculations: 81 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 -0.101760 -1.378230 0.377048 2 6 0 -1.245522 -0.660251 -0.306596 3 1 0 -0.123382 -2.441249 0.169396 4 1 0 -0.187783 -1.255567 1.454363 5 1 0 -2.021613 -1.232173 -0.778389 6 6 0 -1.246806 0.657550 -0.307017 7 6 0 -0.104658 1.378218 0.376490 8 1 0 -2.024021 1.227656 -0.779159 9 1 0 -0.128295 2.441052 0.168127 10 1 0 -0.191013 1.256147 1.453842 11 6 0 1.251853 0.781979 -0.093644 12 6 0 1.253142 -0.779499 -0.094383 13 1 0 1.443822 1.139318 -1.097753 14 1 0 2.046142 1.155850 0.541866 15 1 0 2.049009 -1.152665 0.539570 16 1 0 1.444113 -1.135605 -1.099124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513623 0.000000 3 H 1.083327 2.158176 0.000000 4 H 1.087683 2.138736 1.749609 0.000000 5 H 2.245484 1.073313 2.442016 2.889405 0.000000 6 C 2.433818 1.317801 3.330406 2.807847 2.096084 7 C 2.756449 2.433831 3.825123 2.847024 3.438401 8 H 3.438392 2.096084 4.239463 3.811402 2.459831 9 H 3.825084 3.330411 4.882304 3.914452 4.239473 10 H 2.847348 2.807795 3.914730 2.511716 3.811258 11 C 2.592358 2.891757 3.514208 2.936064 3.904006 12 C 1.554505 2.510493 2.173893 2.168299 3.375914 13 H 3.301804 3.331208 4.108802 3.861464 4.211318 14 H 3.325989 3.853980 4.217189 3.411452 4.898199 15 H 2.168663 3.436918 2.552794 2.418817 4.279403 16 H 2.151204 2.843976 2.402267 3.032784 3.481874 6 7 8 9 10 6 C 0.000000 7 C 1.513621 0.000000 8 H 1.073314 2.245472 0.000000 9 H 2.158173 1.083323 2.442019 0.000000 10 H 2.138607 1.087680 2.889121 1.749571 0.000000 11 C 2.510838 1.554558 3.376375 2.173904 2.168274 12 C 2.891377 2.592506 3.903509 3.514147 2.937080 13 H 2.845496 2.151338 3.483567 2.401773 3.032651 14 H 3.436919 2.168580 4.279776 2.553351 2.417979 15 H 3.854346 3.327198 4.898423 4.218226 3.414084 16 H 3.329247 3.300824 4.208958 4.107417 3.861574 11 12 13 14 15 11 C 0.000000 12 C 1.561478 0.000000 13 H 1.082949 2.173699 0.000000 14 H 1.083765 2.186146 1.746829 0.000000 15 H 2.186153 1.083768 2.881018 2.308518 0.000000 16 H 2.173726 1.082953 2.274924 2.882022 1.746857 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): 4.6789385 4.5684978 2.6466375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16110 -11.16055 -11.15955 -11.15923 -11.15822 Alpha occ. eigenvalues -- -11.15821 -1.11977 -1.00390 -0.99584 -0.85204 Alpha occ. eigenvalues -- -0.80862 -0.69177 -0.67541 -0.64453 -0.55515 Alpha occ. eigenvalues -- -0.55345 -0.54945 -0.52528 -0.52316 -0.45394 Alpha occ. eigenvalues -- -0.44671 -0.42769 -0.34245 Alpha virt. eigenvalues -- 0.19171 0.25961 0.28566 0.30445 0.32526 Alpha virt. eigenvalues -- 0.33845 0.35558 0.36833 0.38580 0.39918 Alpha virt. eigenvalues -- 0.39964 0.41491 0.43863 0.44370 0.52227 Alpha virt. eigenvalues -- 0.59041 0.64215 0.87997 0.91696 0.95215 Alpha virt. eigenvalues -- 1.00753 1.03931 1.04310 1.04764 1.06039 Alpha virt. eigenvalues -- 1.06846 1.09332 1.12081 1.16697 1.18859 Alpha virt. eigenvalues -- 1.22702 1.27126 1.31190 1.31661 1.32836 Alpha virt. eigenvalues -- 1.35487 1.36976 1.38666 1.40555 1.41411 Alpha virt. eigenvalues -- 1.45062 1.47684 1.49628 1.64189 1.72987 Alpha virt. eigenvalues -- 1.83336 2.02618 2.20214 2.28260 2.51232 Alpha virt. eigenvalues -- 2.87725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452426 0.285467 0.392268 0.388189 -0.029718 -0.102139 2 C 0.285467 5.320950 -0.040465 -0.051861 0.405736 0.520223 3 H 0.392268 -0.040465 0.495795 -0.025073 -0.002483 0.003517 4 H 0.388189 -0.051861 -0.025073 0.508549 0.001224 -0.001630 5 H -0.029718 0.405736 -0.002483 0.001224 0.439858 -0.039152 6 C -0.102139 0.520223 0.003517 -0.001630 -0.039152 5.320918 7 C -0.026533 -0.102128 0.000034 0.000989 0.002469 0.285441 8 H 0.002469 -0.039149 -0.000042 -0.000028 -0.001611 0.405730 9 H 0.000034 0.003516 0.000002 -0.000062 -0.000042 -0.040459 10 H 0.000993 -0.001638 -0.000062 0.002808 -0.000028 -0.051882 11 C -0.059598 0.000759 0.002942 -0.001208 -0.000013 -0.095025 12 C 0.250560 -0.095132 -0.035984 -0.046960 0.001781 0.000727 13 H 0.002616 0.001359 -0.000067 0.000008 -0.000003 -0.000017 14 H 0.002752 -0.000211 -0.000049 0.000282 0.000001 0.004364 15 H -0.041725 0.004366 -0.000881 -0.001839 -0.000021 -0.000211 16 H -0.046779 -0.000029 -0.002804 0.003145 -0.000012 0.001369 7 8 9 10 11 12 1 C -0.026533 0.002469 0.000034 0.000993 -0.059598 0.250560 2 C -0.102128 -0.039149 0.003516 -0.001638 0.000759 -0.095132 3 H 0.000034 -0.000042 0.000002 -0.000062 0.002942 -0.035984 4 H 0.000989 -0.000028 -0.000062 0.002808 -0.001208 -0.046960 5 H 0.002469 -0.001611 -0.000042 -0.000028 -0.000013 0.001781 6 C 0.285441 0.405730 -0.040459 -0.051882 -0.095025 0.000727 7 C 5.452424 -0.029720 0.392261 0.388203 0.250520 -0.059543 8 H -0.029720 0.439861 -0.002482 0.001224 0.001780 -0.000013 9 H 0.392261 -0.002482 0.495795 -0.025079 -0.035981 0.002940 10 H 0.388203 0.001224 -0.025079 0.508553 -0.046966 -0.001196 11 C 0.250520 0.001780 -0.035981 -0.046966 5.449427 0.240269 12 C -0.059543 -0.000013 0.002940 -0.001196 0.240269 5.449473 13 H -0.046754 -0.000012 -0.002813 0.003143 0.388661 -0.042886 14 H -0.041743 -0.000021 -0.000873 -0.001848 0.388471 -0.041904 15 H 0.002756 0.000001 -0.000049 0.000279 -0.041894 0.388471 16 H 0.002610 -0.000003 -0.000067 0.000007 -0.042894 0.388657 13 14 15 16 1 C 0.002616 0.002752 -0.041725 -0.046779 2 C 0.001359 -0.000211 0.004366 -0.000029 3 H -0.000067 -0.000049 -0.000881 -0.002804 4 H 0.000008 0.000282 -0.001839 0.003145 5 H -0.000003 0.000001 -0.000021 -0.000012 6 C -0.000017 0.004364 -0.000211 0.001369 7 C -0.046754 -0.041743 0.002756 0.002610 8 H -0.000012 -0.000021 0.000001 -0.000003 9 H -0.002813 -0.000873 -0.000049 -0.000067 10 H 0.003143 -0.001848 0.000279 0.000007 11 C 0.388661 0.388471 -0.041894 -0.042894 12 C -0.042886 -0.041904 0.388471 0.388657 13 H 0.509029 -0.025720 0.002215 -0.004494 14 H -0.025720 0.510015 -0.003455 0.002220 15 H 0.002215 -0.003455 0.509984 -0.025714 16 H -0.004494 0.002220 -0.025714 0.509047 Mulliken charges: 1 1 C -0.471282 2 C -0.211760 3 H 0.213354 4 H 0.223466 5 H 0.222014 6 C -0.211773 7 C -0.471286 8 H 0.222016 9 H 0.213359 10 H 0.223489 11 C -0.399249 12 C -0.399260 13 H 0.215734 14 H 0.207720 15 H 0.207717 16 H 0.215741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034462 2 C 0.010254 6 C 0.010243 7 C -0.034438 11 C 0.024205 12 C 0.024198 APT charges: 1 1 C -0.972162 2 C -0.522667 3 H 0.517343 4 H 0.389901 5 H 0.588797 6 C -0.522691 7 C -0.972211 8 H 0.588783 9 H 0.517331 10 H 0.389988 11 C -0.912254 12 C -0.912044 13 H 0.423618 14 H 0.487370 15 H 0.487524 16 H 0.423375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064918 2 C 0.066130 6 C 0.066092 7 C -0.064892 11 C -0.001266 12 C -0.001145 Electronic spatial extent (au): = 545.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= 0.0003 Z= 0.0388 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1080 YY= -37.3765 ZZ= -39.4275 XY= -0.0015 XZ= 1.2492 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4707 YY= 1.2609 ZZ= -0.7902 XY= -0.0015 XZ= 1.2492 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1939 YYY= -0.0105 ZZZ= 1.1139 XYY= -2.9296 XXY= 0.0005 XXZ= -3.0952 XZZ= 0.3221 YZZ= 0.0027 YYZ= -1.7415 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.9033 YYYY= -316.9237 ZZZZ= -90.4056 XXXY= -0.0180 XXXZ= 1.6809 YYYX= -0.0043 YYYZ= -0.0029 ZZZX= -12.5052 ZZZY= -0.0039 XXYY= -105.9450 XXZZ= -68.4114 YYZZ= -70.1610 XXYZ= 0.0001 YYXZ= -0.3179 ZZXY= 0.0009 N-N= 2.373906735221D+02 E-N=-1.013335859544D+03 KE= 2.313658142113D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.664 -0.012 56.903 4.039 -0.001 40.553 This type of calculation cannot be archived. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 30 17:52:59 2013.