Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72723/Gau-22587.inp" -scrdir="/scr/kathy/72723/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 22588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=girc.chk ---------------------------------------------------------------------- # irc=(calcfc,recorrect=never,maxpoints=30,recalc=3) b3lyp/lanl2dz geo m=connectivity ---------------------------------------------------------------------- 1/10=4,18=10,26=3,38=1,42=30,44=3,57=2,71=3,131=1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=6,6=3,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,26=3,42=30,44=3,71=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=6,6=3,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,26=3,42=30,44=3,71=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H -0.7597 0.53319 0.92513 H -0.7597 0.53324 -0.92511 H -0.75852 -1.06928 -0.00003 C -0.60581 -0.00089 0. Cl -3.24076 0.00022 0. Br 1.74302 0.00013 0. 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 = 30 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 every 3 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 1 0 -0.759701 0.533193 0.925130 2 1 0 -0.759700 0.533237 -0.925105 3 1 0 -0.758523 -1.069284 -0.000025 4 6 0 -0.605814 -0.000886 0.000000 5 17 0 -3.240761 0.000217 0.000000 6 35 0 1.743021 0.000128 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850235 0.000000 3 H 1.850364 1.850364 0.000000 4 C 1.079253 1.079253 1.079256 0.000000 5 Cl 2.701035 2.701036 2.702839 2.634947 0.000000 6 Br 2.720963 2.720962 2.720545 2.348835 4.983782 6 6 Br 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 146.4657716 0.8241276 0.8241271 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9813539542 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980351481 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.3688 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 3.14D-02 1.16D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 1.88D-03 2.40D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 2.62D-05 2.30D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 1.44D-06 3.80D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 3.76D-09 2.51D-05. 3 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 3.76D-12 6.45D-07. 1 vectors produced by pass 6 Test12= 1.09D-15 4.76D-09 XBig12= 2.92D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does 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 -- -10.08726 -0.57975 -0.51979 -0.48860 -0.28859 Alpha occ. eigenvalues -- -0.28856 -0.16205 -0.10287 -0.10287 -0.05346 Alpha occ. eigenvalues -- -0.05138 -0.05138 Alpha virt. eigenvalues -- 0.11697 0.28014 0.34283 0.34287 0.42832 Alpha virt. eigenvalues -- 0.42833 0.57000 0.69587 0.69588 0.72500 Alpha virt. eigenvalues -- 0.92828 0.93820 0.93821 1.07646 1.18536 Alpha virt. eigenvalues -- 1.28592 1.28592 5.81521 18.54411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.432885 -0.016130 -0.016136 0.369779 -0.006776 -0.029697 2 H -0.016130 0.432885 -0.016136 0.369779 -0.006776 -0.029698 3 H -0.016136 -0.016136 0.433084 0.369744 -0.006785 -0.029712 4 C 0.369779 0.369779 0.369744 5.333202 0.082260 0.101670 5 Cl -0.006776 -0.006776 -0.006785 0.082260 7.636521 0.002998 6 Br -0.029697 -0.029698 -0.029712 0.101670 0.002998 7.454652 Mulliken charges: 1 1 H 0.266076 2 H 0.266076 3 H 0.265941 4 C -0.626436 5 Cl -0.701443 6 Br -0.470214 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.171657 5 Cl -0.701443 6 Br -0.470214 APT charges: 1 1 H 0.451244 2 H 0.451244 3 H 0.451257 4 C -1.214662 5 Cl -0.701242 6 Br -0.437842 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.139084 5 Cl -0.701242 6 Br -0.437842 Electronic spatial extent (au): = 481.3378 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8827 Y= -0.0020 Z= 0.0000 Tot= 5.8827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4268 YY= -37.1948 ZZ= -37.1950 XY= 0.0007 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1546 YY= 15.0774 ZZ= 15.0772 XY= 0.0007 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.9619 YYY= -1.1648 ZZZ= 0.0001 XYY= 18.1376 XXY= -0.0002 XXZ= 0.0000 XZZ= 18.1359 YZZ= 1.1678 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1608.1621 YYYY= -53.2952 ZZZZ= -53.2987 XXXY= 0.0162 XXXZ= -0.0000 YYYX= 0.8776 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -215.4431 XXZZ= -215.4401 YYZZ= -17.7684 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.8694 N-N= 4.098135395424D+01 E-N=-2.352415848546D+02 KE= 4.975087318071D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 190.284 -0.004 15.033 -0.000 -0.000 15.031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007248 -0.000006449 0.000009394 2 1 -0.000007285 -0.000006570 -0.000009265 3 1 -0.000048576 -0.000005216 -0.000000040 4 6 0.000100818 0.000025549 -0.000000104 5 17 -0.000023609 -0.000009294 -0.000000002 6 35 -0.000014100 0.000001979 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100818 RMS 0.000028299 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 0.3387 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 1 0 -0.884668 0.535464 0.928854 2 1 0 -0.884667 0.535508 -0.928829 3 1 0 -0.883631 -1.073447 -0.000025 4 6 0 -0.766859 -0.000793 0.000000 5 17 0 -3.343482 0.000153 -0.000000 6 35 0 1.631988 0.000084 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.857684 0.000000 3 H 1.857797 1.857798 0.000000 4 C 1.078991 1.078991 1.078991 0.000000 5 Cl 2.682367 2.682368 2.683931 2.576624 0.000000 6 Br 2.735500 2.735499 2.735106 2.398847 4.975470 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.2953716 0.8254286 0.8254282 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9894476475 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.216040 -0.000052 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980693371 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.3690 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000113992 -0.000187885 -0.000304951 2 1 0.000113955 -0.000188020 0.000305069 3 1 0.000072308 0.000354699 -0.000000032 4 6 -0.001038708 0.000030174 -0.000000100 5 17 0.000365833 -0.000010976 -0.000000002 6 35 0.000372619 0.000002008 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038708 RMS 0.000313259 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 PEZero: N= 2 I= 1 D= 8.82D-04 Err= 2.20D-02 PEZero: N= 3 I= 2 D= 8.82D-04 Err= 3.76D-02 PEZero: N= 3 I= 1 D= 1.76D-03 Err= 3.44D-02 PEZero: N= 4 I= 3 D= 4.41D-04 Err= 7.05D-02 PEZero: N= 4 I= 2 D= 1.32D-03 Err= 5.63D-02 PEZero: N= 4 I= 1 D= 2.20D-03 Err= 4.70D-02 PEZero: N= 5 I= 4 D= 4.41D-04 Err= 1.03D-01 PEZero: N= 5 I= 3 D= 8.82D-04 Err= 8.41D-02 PEZero: N= 5 I= 2 D= 1.76D-03 Err= 5.59D-02 PEZero: N= 5 I= 1 D= 2.65D-03 Err= 4.03D-02 PEZero: N= 6 I= 5 D= 2.20D-04 Err= 6.45D-02 PEZero: N= 6 I= 4 D= 6.61D-04 Err= 1.70D-02 PEZero: N= 6 I= 3 D= 1.10D-03 Err= 7.08D-02 PEZero: N= 7 I= 6 D= 2.20D-04 Err= 2.03D-02 PEZero: N= 7 I= 5 D= 4.41D-04 Err= 3.41D-02 PEZero: N= 8 I= 7 D= 1.10D-04 Err= 3.84D-04 PEZero: N= 8 I= 6 D= 3.31D-04 Err= 1.98D-02 PEZero: N= 9 I= 8 D= 1.10D-04 Err= 2.57D-04 PEZero: N= 9 I= 7 D= 2.20D-04 Err= 7.12D-07 PEZero: N= 9 I= 6 D= 4.41D-04 Err= 8.49D-03 Maximum DWI energy std dev = 0.000001663 at pt 148 Maximum DWI gradient std dev = 1.186359838 at pt 5 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33824 NET REACTION COORDINATE UP TO THIS POINT = 0.33824 # 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 1 0 -0.893796 0.537878 0.932027 2 1 0 -0.893797 0.537922 -0.932001 3 1 0 -0.893859 -1.076349 -0.000025 4 6 0 -0.815188 -0.000213 0.000000 5 17 0 -3.334586 0.000053 -0.000000 6 35 0 1.635573 0.000018 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.864028 0.000000 3 H 1.863988 1.863988 0.000000 4 C 1.079072 1.079072 1.079008 0.000000 5 Cl 2.667468 2.667468 2.667544 2.519399 0.000000 6 Br 2.748760 2.748760 2.748926 2.450761 4.970160 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.3242574 0.8256612 0.8256610 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9953600951 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.07D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001293 0.000039 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000007 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0982371122 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.3693 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000222351 -0.000426336 -0.000732950 2 1 0.000222354 -0.000426347 0.000732882 3 1 0.000224395 0.000797784 0.000000015 4 6 -0.002808978 0.000058296 0.000000050 5 17 0.001070875 0.000000812 0.000000003 6 35 0.001069003 -0.000004209 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808978 RMS 0.000830223 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 4.31D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.02D-01 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 1.09D-01 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 2.07D-01 PEZero: N= 4 I= 2 D= 2.64D-03 Err= 1.75D-01 PEZero: N= 4 I= 1 D= 4.41D-03 Err= 1.49D-01 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 1.39D-01 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 2.41D-03 PEZero: N= 5 I= 2 D= 3.53D-03 Err= 8.64D-02 PEZero: N= 6 I= 5 D= 4.41D-04 Err= 2.60D-02 PEZero: N= 6 I= 4 D= 1.32D-03 Err= 1.04D-01 PEZero: N= 7 I= 6 D= 4.41D-04 Err= 1.07D-05 PEZero: N= 7 I= 5 D= 8.82D-04 Err= 2.60D-02 PEZero: N= 8 I= 7 D= 2.20D-04 Err= 7.99D-06 PEZero: N= 8 I= 6 D= 6.61D-04 Err= 5.20D-09 PEZero: N= 8 I= 5 D= 1.10D-03 Err= 1.45D-03 Maximum DWI energy std dev = 0.000005855 at pt 364 Maximum DWI gradient std dev = 0.710861388 at pt 107 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33848 NET REACTION COORDINATE UP TO THIS POINT = 0.67672 # 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 1 0 -0.900784 0.538880 0.933872 2 1 0 -0.900784 0.538925 -0.933846 3 1 0 -0.900583 -1.078574 -0.000025 4 6 0 -0.864097 -0.000205 0.000000 5 17 0 -3.326658 0.000062 0.000000 6 35 0 1.639320 0.000021 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.867718 0.000000 3 H 1.867705 1.867705 0.000000 4 C 1.078923 1.078923 1.078986 0.000000 5 Cl 2.654677 2.654677 2.655051 2.462562 0.000000 6 Br 2.759459 2.759459 2.759433 2.503417 4.965978 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7518016 0.8254568 0.8254568 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0161295600 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.07D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001494 0.000003 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0986050499 A.U. after 13 cycles NFock= 13 Conv=0.69D-09 -V/T= 2.3695 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 2.76D-02 1.13D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 3.32D-03 3.87D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 5.67D-05 2.84D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 4.41D-07 2.78D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 4.20D-10 8.61D-06. 4 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 1.35D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000235372 -0.000504315 -0.000878178 2 1 0.000235361 -0.000504379 0.000878200 3 1 0.000227144 0.001054387 0.000000028 4 6 -0.004893655 -0.000044166 -0.000000053 5 17 0.002084160 -0.000002309 -0.000000001 6 35 0.002111618 0.000000782 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893655 RMS 0.001415740 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 1.89D-01 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.74D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 1.62D-01 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 1.92D-05 PEZero: N= 4 I= 2 D= 2.64D-03 Err= 1.74D-02 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 1.28D-05 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 7.37D-08 PEZero: N= 5 I= 2 D= 3.53D-03 Err= 8.69D-03 Maximum DWI energy std dev = 0.000006238 at pt 44 Maximum DWI gradient std dev = 0.410264825 at pt 117 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33845 NET REACTION COORDINATE UP TO THIS POINT = 1.01517 # 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 1 0 -0.902864 0.538878 0.933784 2 1 0 -0.902864 0.538922 -0.933759 3 1 0 -0.902893 -1.078405 -0.000025 4 6 0 -0.912838 -0.000193 0.000000 5 17 0 -3.318239 0.000057 0.000000 6 35 0 1.643147 0.000018 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.867543 0.000000 3 H 1.867513 1.867513 0.000000 4 C 1.078262 1.078262 1.078258 0.000000 5 Cl 2.645056 2.645056 2.645180 2.405401 0.000000 6 Br 2.764868 2.764868 2.765016 2.555985 4.961386 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.7805504 0.8253411 0.8253410 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0659163207 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.000677 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0992154982 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.3695 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016528 -0.000291660 -0.000504819 2 1 -0.000016527 -0.000291681 0.000504799 3 1 -0.000015676 0.000576128 0.000000013 4 6 -0.007004487 0.000009796 0.000000006 5 17 0.003479931 -0.000001279 0.000000001 6 35 0.003573288 -0.000001305 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004487 RMS 0.002040612 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 7.08D-06 Maximum DWI energy std dev = 0.000001753 at pt 42 Maximum DWI gradient std dev = 0.153757650 at pt 28 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33856 NET REACTION COORDINATE UP TO THIS POINT = 1.35374 # 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 1 0 -0.907693 0.538698 0.933460 2 1 0 -0.907693 0.538742 -0.933435 3 1 0 -0.907722 -1.078028 -0.000025 4 6 0 -0.961489 -0.000182 0.000000 5 17 0 -3.309816 0.000053 0.000000 6 35 0 1.646962 0.000018 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.866895 0.000000 3 H 1.866868 1.866868 0.000000 4 C 1.079182 1.079182 1.079186 0.000000 5 Cl 2.632809 2.632809 2.632929 2.348327 0.000000 6 Br 2.772686 2.772686 2.772831 2.608452 4.956779 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 143.8800231 0.8251282 0.8251282 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.1213947919 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.000919 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1000558953 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.3696 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000111854 -0.000529079 -0.000916715 2 1 -0.000111855 -0.000529123 0.000916693 3 1 -0.000112441 0.001058346 0.000000025 4 6 -0.009065872 0.000002115 -0.000000003 5 17 0.004613557 -0.000002074 0.000000001 6 35 0.004788466 -0.000000185 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009065872 RMS 0.002685379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 8.40D-06 Maximum DWI energy std dev = 0.000002112 at pt 28 Maximum DWI gradient std dev = 0.195714639 at pt 28 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33855 NET REACTION COORDINATE UP TO THIS POINT = 1.69229 # 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 1 0 -0.914674 0.537457 0.931294 2 1 0 -0.914674 0.537501 -0.931269 3 1 0 -0.914731 -1.075517 -0.000025 4 6 0 -1.010097 -0.000172 0.000000 5 17 0 -3.301450 0.000049 0.000000 6 35 0 1.650777 0.000018 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.862563 0.000000 3 H 1.862536 1.862536 0.000000 4 C 1.079564 1.079564 1.079566 0.000000 5 Cl 2.617789 2.617789 2.617875 2.291353 0.000000 6 Br 2.781670 2.781670 2.781835 2.660874 4.952227 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 144.5501048 0.8248065 0.8248064 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.2038091214 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001143 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1011075094 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.3695 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 3.05D-02 1.22D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 2.72D-03 3.68D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 6.83D-05 2.67D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 1.50D-06 3.92D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 1.81D-09 1.54D-05. 4 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 9.53D-13 2.75D-07. 1 vectors produced by pass 6 Test12= 1.09D-15 4.76D-09 XBig12= 3.99D-16 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 79 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148251 -0.000471417 -0.000816696 2 1 -0.000148250 -0.000471454 0.000816672 3 1 -0.000148179 0.000940661 0.000000022 4 6 -0.010746912 0.000004163 0.000000001 5 17 0.005427915 -0.000002472 0.000000000 6 35 0.005763677 0.000000519 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746912 RMS 0.003170240 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 1.51D-05 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.00D-05 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 1.50D-07 Maximum DWI energy std dev = 0.000002204 at pt 14 Maximum DWI gradient std dev = 0.103207262 at pt 43 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33855 NET REACTION COORDINATE UP TO THIS POINT = 2.03084 # 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 1 0 -0.922016 0.535368 0.927665 2 1 0 -0.922016 0.535412 -0.927640 3 1 0 -0.922087 -1.071326 -0.000025 4 6 0 -1.058567 -0.000166 0.000000 5 17 0 -3.293082 0.000045 0.000000 6 35 0 1.654757 0.000018 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.855305 0.000000 3 H 1.855283 1.855283 0.000000 4 C 1.079817 1.079817 1.079820 0.000000 5 Cl 2.601746 2.601746 2.601818 2.234515 0.000000 6 Br 2.790506 2.790506 2.790681 2.713324 4.947839 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 145.6827728 0.8243505 0.8243504 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.3085091184 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.95D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.000969 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1023056381 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.3694 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000285811 -0.000268277 -0.000465003 2 1 -0.000285811 -0.000268299 0.000464990 3 1 -0.000286134 0.000536786 0.000000013 4 6 -0.011701629 0.000001586 -0.000000001 5 17 0.005950502 -0.000003029 0.000000000 6 35 0.006608883 0.000001232 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011701629 RMS 0.003473101 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 2.13D-05 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.42D-05 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 3.70D-08 Maximum DWI energy std dev = 0.000002516 at pt 34 Maximum DWI gradient std dev = 0.065559524 at pt 57 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33857 NET REACTION COORDINATE UP TO THIS POINT = 2.36941 # 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 1 0 -0.932289 0.533338 0.924138 2 1 0 -0.932289 0.533382 -0.924113 3 1 0 -0.932377 -1.067252 -0.000025 4 6 0 -1.106946 -0.000160 0.000000 5 17 0 -3.284963 0.000041 0.000000 6 35 0 1.658890 0.000019 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.848251 0.000000 3 H 1.848233 1.848233 0.000000 4 C 1.081275 1.081275 1.081277 0.000000 5 Cl 2.583314 2.583314 2.583365 2.178016 0.000000 6 Br 2.802261 2.802261 2.802451 2.765837 4.943853 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 146.7965364 0.8236587 0.8236586 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.4203763919 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.90D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001190 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1035579290 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.3693 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000469798 -0.000446858 -0.000774220 2 1 -0.000469798 -0.000446895 0.000774199 3 1 -0.000469732 0.000893179 0.000000021 4 6 -0.011493981 0.000002049 -0.000000001 5 17 0.005728205 -0.000003324 -0.000000000 6 35 0.007175105 0.000001849 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493981 RMS 0.003491769 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 5.21D-05 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 3.48D-05 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 4.61D-08 Maximum DWI energy std dev = 0.000004239 at pt 73 Maximum DWI gradient std dev = 0.109866567 at pt 57 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33853 NET REACTION COORDINATE UP TO THIS POINT = 2.70794 # 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 1 0 -0.947445 0.530662 0.919492 2 1 0 -0.947445 0.530706 -0.919467 3 1 0 -0.947543 -1.061888 -0.000025 4 6 0 -1.155122 -0.000155 0.000000 5 17 0 -3.277585 0.000036 0.000000 6 35 0 1.663413 0.000021 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.838960 0.000000 3 H 1.838947 1.838947 0.000000 4 C 1.081833 1.081833 1.081834 0.000000 5 Cl 2.560583 2.560583 2.560621 2.122463 0.000000 6 Br 2.818444 2.818444 2.818642 2.818535 4.940999 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 148.2830419 0.8224930 0.8224929 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.5554670840 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.84D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001574 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1047672322 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.3690 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 3.90D-02 1.41D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 1.02D-03 1.91D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 1.92D-05 1.88D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 3.77D-07 2.35D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 9.56D-10 1.79D-05. 3 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 7.95D-13 3.61D-07. 1 vectors produced by pass 6 Test12= 1.09D-15 4.76D-09 XBig12= 4.12D-16 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000388273 -0.000312147 -0.000540615 2 1 -0.000388273 -0.000312172 0.000540600 3 1 -0.000388119 0.000623531 0.000000015 4 6 -0.010616268 0.000001858 -0.000000000 5 17 0.004406837 -0.000003527 -0.000000000 6 35 0.007374097 0.000002456 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010616268 RMS 0.003232844 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= -0.0001286326 Current lowest Hessian eigenvalue = 0.0007233019 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 8.89D-05 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 5.94D-05 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 1.61D-07 Maximum DWI energy std dev = 0.000007282 at pt 43 Maximum DWI gradient std dev = 0.047082241 at pt 34 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33853 NET REACTION COORDINATE UP TO THIS POINT = 3.04647 # 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 1 0 -0.964082 0.527693 0.914346 2 1 0 -0.964082 0.527737 -0.914321 3 1 0 -0.964185 -1.055946 -0.000025 4 6 0 -1.203162 -0.000151 0.000000 5 17 0 -3.271907 0.000030 0.000000 6 35 0 1.668873 0.000023 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828667 0.000000 3 H 1.828658 1.828658 0.000000 4 C 1.082501 1.082501 1.082503 0.000000 5 Cl 2.537818 2.537818 2.537847 2.068745 0.000000 6 Br 2.836709 2.836709 2.836912 2.872035 4.940781 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 149.9566089 0.8203941 0.8203940 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.6936904266 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.77D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001566 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1058068208 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.3686 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000406349 -0.000184916 -0.000320251 2 1 -0.000406349 -0.000184931 0.000320242 3 1 -0.000406366 0.000369534 0.000000009 4 6 -0.008368523 0.000000817 -0.000000000 5 17 0.002218415 -0.000003529 -0.000000000 6 35 0.007369172 0.000003024 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368523 RMS 0.002689111 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 2.23D-04 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.48D-04 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 9.27D-08 Maximum DWI energy std dev = 0.000003532 at pt 32 Maximum DWI gradient std dev = 0.052997908 at pt 39 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33834 NET REACTION COORDINATE UP TO THIS POINT = 3.38481 # 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 1 0 -0.983957 0.524993 0.909670 2 1 0 -0.983957 0.525036 -0.909645 3 1 0 -0.984069 -1.050550 -0.000025 4 6 0 -1.250446 -0.000150 0.000000 5 17 0 -3.269805 0.000022 0.000000 6 35 0 1.675863 0.000026 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.819315 0.000000 3 H 1.819307 1.819307 0.000000 4 C 1.083647 1.083647 1.083649 0.000000 5 Cl 2.515590 2.515590 2.515609 2.019359 0.000000 6 Br 2.859673 2.859673 2.859886 2.926308 4.945667 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 151.5021139 0.8166081 0.8166081 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.8101192933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.71D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.001951 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1065623044 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.3682 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000449615 -0.000243420 -0.000421442 2 1 -0.000449615 -0.000243440 0.000421430 3 1 -0.000449548 0.000486234 0.000000012 4 6 -0.004710195 0.000000263 -0.000000000 5 17 -0.000976176 -0.000003181 -0.000000000 6 35 0.007035150 0.000003543 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035150 RMS 0.002026886 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 5.93D-04 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 3.95D-04 PEZero: N= 3 I= 1 D= 3.52D-03 Err= 4.49D-07 Maximum DWI energy std dev = 0.000006969 at pt 35 Maximum DWI gradient std dev = 0.117228363 at pt 59 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33699 NET REACTION COORDINATE UP TO THIS POINT = 3.72179 # 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 1 0 -1.008978 0.522932 0.906116 2 1 0 -1.008978 0.522975 -0.906091 3 1 0 -1.009100 -1.046456 -0.000025 4 6 0 -1.290306 -0.000157 0.000000 5 17 0 -3.278725 0.000011 0.000000 6 35 0 1.686484 0.000032 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.812207 0.000000 3 H 1.812200 1.812200 0.000000 4 C 1.083427 1.083427 1.083429 0.000000 5 Cl 2.499248 2.499248 2.499258 1.988419 0.000000 6 Br 2.891364 2.891364 2.891593 2.976790 4.965209 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 152.6928038 0.8084899 0.8084899 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.8234414404 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.67D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002916 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1070404981 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.3678 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 4.44D-02 1.49D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 8.90D-04 1.43D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 1.60D-05 1.55D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 3.65D-07 2.17D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 6.44D-10 1.04D-05. 3 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 4.28D-13 2.56D-07. 1 vectors produced by pass 6 Test12= 1.09D-15 4.76D-09 XBig12= 1.98D-16 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055687 0.000018270 0.000031692 2 1 -0.000055687 0.000018271 -0.000031692 3 1 -0.000055828 -0.000037088 -0.000000001 4 6 -0.002335084 -0.000000568 -0.000000000 5 17 -0.003521193 -0.000002723 -0.000000000 6 35 0.006023480 0.000003837 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023480 RMS 0.001734409 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 PEZero: N= 2 I= 1 D= 1.75D-03 Err= 6.09D-04 PEZero: N= 3 I= 2 D= 1.75D-03 Err= 4.04D-04 PEZero: N= 3 I= 1 D= 3.51D-03 Err= 3.02D-06 Maximum DWI energy std dev = 0.000005434 at pt 32 Maximum DWI gradient std dev = 0.080464806 at pt 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33312 NET REACTION COORDINATE UP TO THIS POINT = 4.05491 # 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 1 0 -1.027739 0.522285 0.905024 2 1 0 -1.027739 0.522327 -0.905000 3 1 0 -1.027875 -1.045216 -0.000025 4 6 0 -1.315567 -0.000173 0.000000 5 17 0 -3.296590 -0.000003 0.000000 6 35 0 1.699021 0.000042 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.810024 0.000000 3 H 1.810020 1.810020 0.000000 4 C 1.083917 1.083917 1.083920 0.000000 5 Cl 2.497907 2.497907 2.497907 1.981023 0.000000 6 Br 2.920107 2.920107 2.920364 3.014588 4.995611 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.0609945 0.7978213 0.7978213 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.7014033649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.66D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002254 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1073776551 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.3679 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000119995 -0.000006846 -0.000011734 2 1 -0.000119995 -0.000006846 0.000011733 3 1 -0.000120040 0.000013395 0.000000000 4 6 -0.001312914 -0.000001121 -0.000000001 5 17 -0.003159891 -0.000002413 -0.000000000 6 35 0.004832834 0.000003831 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832834 RMS 0.001396597 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 1.18D-01 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.00D-02 PEZero: N= 3 I= 1 D= 3.52D-03 Err= 1.03D-01 PEZero: N= 4 I= 3 D= 8.80D-04 Err= 5.84D-05 PEZero: N= 4 I= 2 D= 2.64D-03 Err= 9.98D-03 PEZero: N= 5 I= 4 D= 8.80D-04 Err= 3.88D-05 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 1.28D-07 PEZero: N= 5 I= 2 D= 3.52D-03 Err= 5.00D-03 Maximum DWI energy std dev = 0.000000204 at pt 17 Maximum DWI gradient std dev = 0.015546864 at pt 79 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33734 NET REACTION COORDINATE UP TO THIS POINT = 4.39226 # 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 1 0 -1.046494 0.521907 0.904411 2 1 0 -1.046494 0.521950 -0.904386 3 1 0 -1.046643 -1.044534 -0.000025 4 6 0 -1.337886 -0.000195 0.000000 5 17 0 -3.315561 -0.000018 0.000000 6 35 0 1.711537 0.000053 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808796 0.000000 3 H 1.808795 1.808795 0.000000 4 C 1.084186 1.084186 1.084189 0.000000 5 Cl 2.497805 2.497805 2.497799 1.977675 0.000000 6 Br 2.949071 2.949071 2.949359 3.049423 5.027098 6 6 Br 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.2685215 0.7871578 0.7871578 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.5648798392 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.66D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002313 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1076382743 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.3681 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000103504 -0.000002587 -0.000004377 2 1 -0.000103504 -0.000002587 0.000004377 3 1 -0.000103470 0.000004880 0.000000000 4 6 -0.000917000 -0.000001093 -0.000000000 5 17 -0.002486170 -0.000002267 -0.000000000 6 35 0.003713649 0.000003654 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713649 RMS 0.001076139 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 8.94D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 6.53D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 8.54D-03 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 6.45D-06 PEZero: N= 4 I= 2 D= 2.65D-03 Err= 6.53D-02 Maximum DWI energy std dev = 0.000000504 at pt 53 Maximum DWI gradient std dev = 0.023406745 at pt 80 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33858 NET REACTION COORDINATE UP TO THIS POINT = 4.73084 # 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 1 0 -1.065418 0.521616 0.903951 2 1 0 -1.065418 0.521658 -0.903927 3 1 0 -1.065578 -1.044034 -0.000025 4 6 0 -1.359569 -0.000222 -0.000000 5 17 0 -3.334812 -0.000039 0.000000 6 35 0 1.724083 0.000067 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.807878 0.000000 3 H 1.807880 1.807880 0.000000 4 C 1.084420 1.084420 1.084423 0.000000 5 Cl 2.497879 2.497879 2.497869 1.975243 0.000000 6 Br 2.978332 2.978332 2.978650 3.083652 5.058895 6 6 Br 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.4238599 0.7766342 0.7766342 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.4267789501 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.66D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002324 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1078338022 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.3682 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 4.33D-02 1.46D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 8.61D-04 1.55D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 1.37D-05 1.13D-03. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 1.64D-07 1.60D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 2.73D-10 6.03D-06. 4 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 1.43D-13 1.43D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000078676 -0.000000592 -0.000000917 2 1 -0.000078676 -0.000000592 0.000000916 3 1 -0.000078637 0.000000919 0.000000000 4 6 -0.000674275 -0.000000902 -0.000000000 5 17 -0.001786463 -0.000002211 -0.000000000 6 35 0.002696727 0.000003378 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696727 RMS 0.000779495 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 6.68D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 9.25D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 7.19D-02 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 6.97D-02 PEZero: N= 4 I= 2 D= 2.65D-03 Err= 2.27D-03 PEZero: N= 4 I= 1 D= 4.41D-03 Err= 4.26D-02 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 1.75D-07 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 6.97D-02 Maximum DWI energy std dev = 0.000000486 at pt 64 Maximum DWI gradient std dev = 0.016849258 at pt 135 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33862 NET REACTION COORDINATE UP TO THIS POINT = 5.06946 # 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 1 0 -1.084697 0.521346 0.903535 2 1 0 -1.084697 0.521389 -0.903510 3 1 0 -1.084863 -1.043585 -0.000025 4 6 0 -1.381350 -0.000252 -0.000000 5 17 0 -3.353992 -0.000068 0.000000 6 35 0 1.736632 0.000086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.807045 0.000000 3 H 1.807050 1.807050 0.000000 4 C 1.084640 1.084640 1.084643 0.000000 5 Cl 2.497588 2.497588 2.497574 1.972642 0.000000 6 Br 3.007988 3.007988 3.008336 3.117983 5.090624 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.5649866 0.7663254 0.7663254 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.2926658081 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.65D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002335 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1079704819 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.3683 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048183 -0.000000963 -0.000001578 2 1 -0.000048183 -0.000000964 0.000001577 3 1 -0.000048229 0.000001777 0.000000000 4 6 -0.000446909 -0.000000723 -0.000000000 5 17 -0.001194941 -0.000002162 -0.000000000 6 35 0.001786445 0.000003034 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786445 RMS 0.000517794 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 4.33D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 6.49D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 5.40D-02 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 9.77D-02 PEZero: N= 4 I= 2 D= 2.65D-03 Err= 6.54D-02 PEZero: N= 4 I= 1 D= 4.41D-03 Err= 4.60D-02 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 7.71D-02 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 1.79D-02 PEZero: N= 5 I= 2 D= 3.53D-03 Err= 1.48D-02 PEZero: N= 5 I= 1 D= 5.29D-03 Err= 3.01D-02 PEZero: N= 6 I= 5 D= 4.41D-04 Err= 2.31D-07 PEZero: N= 6 I= 4 D= 1.32D-03 Err= 7.71D-02 Maximum DWI energy std dev = 0.000000137 at pt 26 Maximum DWI gradient std dev = 0.017898162 at pt 161 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33862 NET REACTION COORDINATE UP TO THIS POINT = 5.40808 # 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 1 0 -1.103963 0.521073 0.903123 2 1 0 -1.103963 0.521115 -0.903099 3 1 0 -1.104128 -1.043150 -0.000025 4 6 0 -1.403080 -0.000290 -0.000000 5 17 0 -3.373193 -0.000115 -0.000000 6 35 0 1.749183 0.000114 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.806222 0.000000 3 H 1.806230 1.806230 0.000000 4 C 1.084860 1.084860 1.084863 0.000000 5 Cl 2.497334 2.497334 2.497314 1.970113 0.000000 6 Br 3.037675 3.037675 3.038056 3.152263 5.122376 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.7046871 0.7562099 0.7562099 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.1609883112 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.65D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002334 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1080544634 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.3684 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000044287 -0.000001175 -0.000001979 2 1 -0.000044287 -0.000001175 0.000001979 3 1 -0.000044366 0.000002264 0.000000000 4 6 -0.000210353 -0.000000487 -0.000000000 5 17 -0.000632076 -0.000002052 -0.000000000 6 35 0.000975368 0.000002624 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975368 RMS 0.000278989 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 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 2.40D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 3.97D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 3.55D-02 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 6.36D-02 PEZero: N= 4 I= 2 D= 2.65D-03 Err= 4.52D-02 PEZero: N= 4 I= 1 D= 4.41D-03 Err= 3.30D-02 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 8.32D-02 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 6.11D-02 PEZero: N= 5 I= 2 D= 3.53D-03 Err= 3.85D-02 PEZero: N= 5 I= 1 D= 5.29D-03 Err= 2.75D-02 PEZero: N= 6 I= 5 D= 4.41D-04 Err= 1.15D-01 PEZero: N= 6 I= 4 D= 1.32D-03 Err= 6.98D-02 PEZero: N= 6 I= 3 D= 2.20D-03 Err= 4.71D-02 PEZero: N= 6 I= 2 D= 3.97D-03 Err= 2.90D-02 PEZero: N= 6 I= 1 D= 5.73D-03 Err= 2.05D-02 PEZero: N= 7 I= 6 D= 4.41D-04 Err= 3.03D-02 PEZero: N= 7 I= 5 D= 8.82D-04 Err= 6.92D-02 PEZero: N= 8 I= 7 D= 2.20D-04 Err= 2.66D-07 PEZero: N= 8 I= 6 D= 6.61D-04 Err= 3.03D-02 Maximum DWI energy std dev = 0.000000365 at pt 185 Maximum DWI gradient std dev = 0.057212972 at pt 248 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33864 NET REACTION COORDINATE UP TO THIS POINT = 5.74672 # 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 1 0 -1.123546 0.520809 0.902770 2 1 0 -1.123546 0.520852 -0.902745 3 1 0 -1.123675 -1.042804 -0.000024 4 6 0 -1.424755 -0.000359 -0.000000 5 17 0 -3.392394 -0.000242 -0.000000 6 35 0 1.761735 0.000183 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805515 0.000000 3 H 1.805526 1.805526 0.000000 4 C 1.085051 1.085051 1.085054 0.000000 5 Cl 2.496829 2.496829 2.496803 1.967639 0.000000 6 Br 3.067718 3.067718 3.068129 3.186490 5.154129 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 153.8247239 0.7462863 0.7462863 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0321200136 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.65D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= -0.002350 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.1080914359 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.3685 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988150. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 4.22D-02 1.43D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 8.64D-04 1.62D-02. 15 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 1.16D-05 8.67D-04. 15 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 1.05D-07 1.29D-04. 14 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 1.68D-10 4.44D-06. 4 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 7.72D-14 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 78 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026669 -0.000000480 -0.000000790 2 1 -0.000026669 -0.000000481 0.000000789 3 1 -0.000026690 0.000000927 0.000000000 4 6 -0.000026108 -0.000000288 -0.000000000 5 17 -0.000144119 -0.000001839 -0.000000000 6 35 0.000250255 0.000002161 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250255 RMS 0.000069212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 PEZero: N= 2 I= 1 D= 1.76D-03 Err= 1.00D-02 PEZero: N= 3 I= 2 D= 1.76D-03 Err= 1.81D-02 PEZero: N= 3 I= 1 D= 3.53D-03 Err= 1.71D-02 PEZero: N= 4 I= 3 D= 8.82D-04 Err= 3.29D-02 PEZero: N= 4 I= 2 D= 2.65D-03 Err= 2.58D-02 PEZero: N= 4 I= 1 D= 4.41D-03 Err= 2.07D-02 PEZero: N= 5 I= 4 D= 8.82D-04 Err= 4.39D-02 PEZero: N= 5 I= 3 D= 1.76D-03 Err= 3.30D-02 PEZero: N= 5 I= 2 D= 3.53D-03 Err= 2.01D-02 PEZero: N= 5 I= 1 D= 5.29D-03 Err= 1.32D-02 PEZero: N= 6 I= 5 D= 4.41D-04 Err= 6.18D-02 PEZero: N= 6 I= 4 D= 1.32D-03 Err= 3.85D-02 PEZero: N= 6 I= 3 D= 2.21D-03 Err= 2.64D-02 PEZero: N= 6 I= 2 D= 3.97D-03 Err= 1.68D-02 PEZero: N= 6 I= 1 D= 5.73D-03 Err= 1.25D-02 PEZero: N= 7 I= 6 D= 4.41D-04 Err= 7.22D-02 PEZero: N= 7 I= 5 D= 8.82D-04 Err= 4.65D-02 PEZero: N= 7 I= 4 D= 1.76D-03 Err= 2.73D-02 PEZero: N= 7 I= 3 D= 2.65D-03 Err= 1.85D-02 PEZero: N= 7 I= 2 D= 4.41D-03 Err= 1.14D-02 PEZero: N= 7 I= 1 D= 6.17D-03 Err= 7.99D-03 PEZero: N= 8 I= 7 D= 2.21D-04 Err= 8.04D-02 PEZero: N= 8 I= 6 D= 6.62D-04 Err= 3.50D-02 PEZero: N= 8 I= 5 D= 1.10D-03 Err= 1.41D-02 PEZero: N= 8 I= 4 D= 1.98D-03 Err= 3.42D-03 PEZero: N= 8 I= 3 D= 2.87D-03 Err= 1.10D-03 PEZero: N= 8 I= 2 D= 4.63D-03 Err= 2.46D-03 PEZero: N= 9 I= 8 D= 2.21D-04 Err= 5.01D-02 PEZero: N= 9 I= 7 D= 4.41D-04 Err= 5.26D-03 PEZero: N= 9 I= 6 D= 8.82D-04 Err= 2.28D-02 PEZero: N=10 I= 9 D= 1.10D-04 Err= 3.10D-02 PEZero: N=10 I= 8 D= 3.31D-04 Err= 8.73D-03 PEZero: N=10 I= 7 D= 5.51D-04 Err= 7.32D-03 PEZero: N=10 I= 6 D= 9.92D-04 Err= 1.12D-02 PEZero: N=11 I=10 D= 1.10D-04 Err= 7.33D-03 PEZero: N=11 I= 9 D= 2.21D-04 Err= 2.00D-02 Maximum DWI energy std dev = 0.000000370 at pt 377 Maximum DWI gradient std dev = 0.103032407 at pt 580 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33870 NET REACTION COORDINATE UP TO THIS POINT = 6.08542 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000449 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 1 0 -0.862257 0.530857 0.921406 2 1 0 -0.862256 0.530901 -0.921381 3 1 0 -0.860939 -1.065186 -0.000025 4 6 0 -0.672293 -0.001044 -0.000000 5 17 0 -3.365563 0.000216 0.000000 6 35 0 1.626531 0.000107 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842786 0.000000 3 H 1.842930 1.842931 0.000000 4 C 1.080738 1.080738 1.080734 0.000000 5 Cl 2.719763 2.719764 2.721806 2.693271 0.000000 6 Br 2.706428 2.706427 2.705985 2.298824 4.992094 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 147.6503429 0.8227447 0.8227441 Standard basis: LANL2DZ (5D, 7F) 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9807565589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.01D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "girc.chk" B after Tr= 0.031724 -0.000054 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000030 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=986166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980581383 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.3686 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000164517 -0.000187486 -0.000303757 2 1 0.000164479 -0.000187620 0.000303875 3 1 0.000122661 0.000352935 -0.000000032 4 6 -0.000056944 0.000027356 -0.000000103 5 17 -0.000387687 -0.000007314 -0.000000002 6 35 -0.000007025 0.000002128 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387687 RMS 0.000183043 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 PEZero: N= 2 I= 1 D= 8.82D-04 Err= 2.02D-02 PEZero: N= 3 I= 2 D= 8.82D-04 Err= 2.73D-02 PEZero: N= 3 I= 1 D= 1.76D-03 Err= 2.07D-02 PEZero: N= 4 I= 3 D= 4.41D-04 Err= 3.88D-02 PEZero: N= 4 I= 2 D= 1.32D-03 Err= 2.44D-02 PEZero: N= 4 I= 1 D= 2.20D-03 Err= 1.69D-02 PEZero: N= 5 I= 4 D= 4.41D-04 Err= 4.65D-02 PEZero: N= 5 I= 3 D= 8.82D-04 Err= 3.10D-02 PEZero: N= 5 I= 2 D= 1.76D-03 Err= 1.88D-02 PEZero: N= 5 I= 1 D= 2.65D-03 Err= 1.31D-02 PEZero: N= 6 I= 5 D= 2.20D-04 Err= 6.19D-02 PEZero: N= 6 I= 4 D= 6.61D-04 Err= 3.60D-02 PEZero: N= 6 I= 3 D= 1.10D-03 Err= 2.47D-02 PEZero: N= 6 I= 2 D= 1.98D-03 Err= 1.57D-02 PEZero: N= 6 I= 1 D= 2.87D-03 Err= 1.14D-02 PEZero: N= 7 I= 6 D= 2.20D-04 Err= 6.90D-02 PEZero: N= 7 I= 5 D= 4.41D-04 Err= 4.17D-02 PEZero: N= 7 I= 4 D= 8.82D-04 Err= 2.36D-02 PEZero: N= 7 I= 3 D= 1.32D-03 Err= 1.54D-02 PEZero: N= 7 I= 2 D= 2.20D-03 Err= 9.19D-03 PEZero: N= 7 I= 1 D= 3.09D-03 Err= 6.25D-03 PEZero: N= 8 I= 7 D= 1.10D-04 Err= 3.35D-02 PEZero: N= 8 I= 6 D= 3.31D-04 Err= 2.44D-02 PEZero: N= 8 I= 5 D= 5.51D-04 Err= 5.42D-02 PEZero: N= 9 I= 8 D= 1.10D-04 Err= 2.30D-04 PEZero: N= 9 I= 7 D= 2.20D-04 Err= 3.32D-02 PEZero: N=10 I= 9 D= 5.51D-05 Err= 1.70D-04 PEZero: N=10 I= 8 D= 1.65D-04 Err= 3.99D-06 PEZero: N=10 I= 7 D= 2.76D-04 Err= 1.46D-02 Maximum DWI energy std dev = 0.000005683 at pt 2 Maximum DWI gradient std dev = 1.253710354 at pt 14 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.33758 NET REACTION COORDINATE UP TO THIS POINT = 0.33758 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000728 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -68.098035 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00002 -0.33758 2 0.00000 0.00000 3 -0.00004 0.33824 4 -0.00021 0.67672 5 -0.00058 1.01517 6 -0.00118 1.35374 7 -0.00203 1.69229 8 -0.00308 2.03084 9 -0.00427 2.36941 10 -0.00553 2.70794 11 -0.00673 3.04647 12 -0.00777 3.38481 13 -0.00853 3.72179 14 -0.00901 4.05491 15 -0.00934 4.39226 16 -0.00960 4.73084 17 -0.00980 5.06946 18 -0.00994 5.40808 19 -0.01002 5.74672 20 -0.01006 6.08542 -------------------------------------------------------------------------- Total number of points: 19 Total number of gradient calculations: 20 Total number of Hessian calculations: 7 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.862257 0.530857 0.921406 2 1 0 -0.862256 0.530901 -0.921381 3 1 0 -0.860939 -1.065186 -0.000025 4 6 0 -0.672293 -0.001044 -0.000000 5 17 0 -3.365563 0.000216 0.000000 6 35 0 1.626531 0.000107 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842786 0.000000 3 H 1.842930 1.842931 0.000000 4 C 1.080738 1.080738 1.080734 0.000000 5 Cl 2.719763 2.719764 2.721806 2.693271 0.000000 6 Br 2.706428 2.706427 2.705985 2.298824 4.992094 6 6 Br 0.000000 Symmetry turned off by external request. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 147.6503429 0.8227447 0.8227441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.08533 -0.58629 -0.51907 -0.48360 -0.28671 Alpha occ. eigenvalues -- -0.28666 -0.17086 -0.10941 -0.10941 -0.04720 Alpha occ. eigenvalues -- -0.04429 -0.04428 Alpha virt. eigenvalues -- 0.11865 0.28225 0.34205 0.34209 0.42876 Alpha virt. eigenvalues -- 0.42878 0.56478 0.69109 0.69110 0.71425 Alpha virt. eigenvalues -- 0.93316 0.94329 0.94331 1.08931 1.18817 Alpha virt. eigenvalues -- 1.28322 1.28322 5.72782 18.59926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434371 -0.015581 -0.015588 0.366625 -0.004148 -0.031941 2 H -0.015581 0.434371 -0.015588 0.366625 -0.004148 -0.031941 3 H -0.015588 -0.015588 0.434605 0.366599 -0.004170 -0.031961 4 C 0.366625 0.366625 0.366599 5.358625 0.074868 0.103326 5 Cl -0.004148 -0.004148 -0.004170 0.074868 7.662529 0.002903 6 Br -0.031941 -0.031941 -0.031961 0.103326 0.002903 7.423739 Mulliken charges: 1 1 H 0.266262 2 H 0.266261 3 H 0.266104 4 C -0.636668 5 Cl -0.727834 6 Br -0.434125 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.161959 5 Cl -0.727834 6 Br -0.434125 APT charges: 1 1 H 0.450186 2 H 0.450186 3 H 0.450212 4 C -1.237062 5 Cl -0.720810 6 Br -0.392712 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.113523 5 Cl -0.720810 6 Br -0.392712 Electronic spatial extent (au): = 497.4408 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.1242 Y= -0.0021 Z= -0.0000 Tot= 7.1242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.8599 YY= -37.1903 ZZ= -37.1905 XY= 0.0012 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7797 YY= 15.8900 ZZ= 15.8897 XY= 0.0012 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 201.6048 YYY= -1.1369 ZZZ= 0.0001 XYY= 22.6737 XXY= 0.0017 XXZ= 0.0000 XZZ= 22.6718 YZZ= 1.1458 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1713.4332 YYYY= -53.2404 ZZZZ= -53.2446 XXXY= 0.0183 XXXZ= -0.0000 YYYX= 0.9763 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0000 XXYY= -220.8271 XXZZ= -220.8234 YYZZ= -17.7507 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.9676 N-N= 4.098075655891D+01 E-N=-2.352530972101D+02 KE= 4.975848531161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 185.052 -0.003 15.125 -0.000 -0.000 15.123 This type of calculation cannot be archived. ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 5 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 57.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 29 20:36:31 2020.