Entering Gaussian System, Link 0=g16 Input=IRC_microsolvation.com Output=IRC_microsolvation.log Initial command: /home/steven/g16/l1.exe "/s/steven/Gau-28598.inp" -scrdir="/s/steven/" Entering Link 1 = /home/steven/g16/l1.exe PID= 28599. Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: AM64L-G16RevC.01 3-Jul-2019 22-Dec-2023 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=10GB %oldchk=CH3F+F-_ts.chk %chk=IRC.chk Copying data from "CH3F+F-_ts.chk" to current chk file "IRC.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- #MP2/aug-cc-pvDz Geom=allChk Guess=read IRC(LQA,RCFC,StepSize=5,MaxPoi nts=200) ---------------------------------------------------------------------- 1/10=5,18=10,29=7,38=1,39=5,42=200,44=3,45=2,172=1/1,23; 2/12=2,29=1,40=1/2; 3/5=16,7=10,11=9,14=-4,25=1,30=1,71=2,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/18=10,39=5,42=200,44=3,45=2/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=16,7=10,11=9,14=-2,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/18=10,39=5,42=200,44=3,45=2/23(-12); 2/29=1/2; 6/7=2,8=2,9=2,10=2/1; 99/5=20,9=10/99; Structure from the checkpoint file: "IRC.chk" --------------- TS of F- + CH3F --------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,0.,0.,0.2686970576 C,0,0.,0.,2.1 H,0,1.0821359809,0.,2.1 H,0,-0.5410679904,0.9371572498,2.1 H,0,-0.5410679904,-0.9371572498,2.1 F,0,0.,0.,3.9313029424 Recover connectivity data from disk. 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 = 200 Step size = 0.050 bohr Integration scheme = LQA Initial Hessian = ReadFC from chk Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ ******** Start new reaction path calculation ******** RCFC Option Requested - Data Read From Chk File: "IRC.chk" Energy From Chk = -239.0865141 Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.1745 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 9 0 0.000000 -0.000000 -1.824241 2 6 0 -0.000000 -0.000000 -0.023411 3 1 0 1.082136 0.000000 0.004174 4 1 0 -0.541068 0.937157 0.004174 5 1 0 -0.541068 -0.937157 0.004174 6 9 0 0.000000 0.000000 1.838364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.800830 0.000000 3 H 2.124646 1.082488 0.000000 4 H 2.124646 1.082488 1.874314 0.000000 5 H 2.124646 1.082488 1.874314 1.874314 0.000000 6 F 3.662606 1.861776 2.129618 2.129618 2.129618 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 142.7404714 3.9113732 3.9113732 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.9997335112 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.53D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 -0.000000 -0.000059 Rot= 0.000000 0.707107 0.707107 -0.000000 Ang= 180.00 deg. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.476865177 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.18120991D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2152780078D-01 E2= -0.7933256753D-01 alpha-beta T2 = 0.1194124446D+00 E2= -0.4511558386D+00 beta-beta T2 = 0.2152780078D-01 E2= -0.7933256753D-01 ANorm= 0.1078178114D+01 E2 = -0.6098209737D+00 EUMP2 = -0.23908668615105D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565612. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.54D-03 Max=1.53D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.74D-03 Max=2.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.68D-04 Max=9.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.44D-06 Max=9.30D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.99D-07 Max=9.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.33D-07 Max=1.06D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.41D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.30D-10 Max=3.41D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.16D-11 Max=4.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -25.97372 -25.95319 -11.13693 -1.22991 -1.20758 Alpha occ. eigenvalues -- -0.73985 -0.43565 -0.43565 -0.35909 -0.31408 Alpha occ. eigenvalues -- -0.31408 -0.28056 -0.28056 -0.24899 Alpha virt. eigenvalues -- 0.16454 0.17627 0.17627 0.25273 0.28990 Alpha virt. eigenvalues -- 0.28990 0.32386 0.40617 0.44354 0.44354 Alpha virt. eigenvalues -- 0.44807 0.45150 0.45150 0.48110 0.52654 Alpha virt. eigenvalues -- 0.52654 0.56705 0.60866 0.60866 0.65329 Alpha virt. eigenvalues -- 0.67093 0.67093 0.67518 0.69000 0.74034 Alpha virt. eigenvalues -- 0.79642 0.79642 0.85490 0.85490 0.86684 Alpha virt. eigenvalues -- 0.86684 0.88997 1.11116 1.26778 1.26778 Alpha virt. eigenvalues -- 1.35231 1.41062 1.54165 1.54165 1.65553 Alpha virt. eigenvalues -- 1.65553 1.70252 1.70252 1.76746 1.77331 Alpha virt. eigenvalues -- 1.77331 1.86311 1.87824 1.87824 1.93172 Alpha virt. eigenvalues -- 1.93172 2.00657 2.03654 2.03654 2.11869 Alpha virt. eigenvalues -- 2.16044 2.16044 2.30118 2.34496 2.40517 Alpha virt. eigenvalues -- 2.40517 2.49056 2.57390 2.57390 2.59062 Alpha virt. eigenvalues -- 2.71823 2.71823 3.13063 3.25874 3.25874 Alpha virt. eigenvalues -- 3.28100 3.82630 5.24296 5.24296 5.25499 Alpha virt. eigenvalues -- 5.25499 5.32646 5.32646 5.39283 5.39390 Alpha virt. eigenvalues -- 5.39390 5.46834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 10.015735 -0.026024 -0.062917 -0.062917 -0.062917 0.036884 2 C -0.026024 4.023491 0.421831 0.421831 0.421831 -0.037575 3 H -0.062917 0.421831 0.901020 -0.088400 -0.088400 -0.058406 4 H -0.062917 0.421831 -0.088400 0.901020 -0.088400 -0.058406 5 H -0.062917 0.421831 -0.088400 -0.088400 0.901020 -0.058406 6 F 0.036884 -0.037575 -0.058406 -0.058406 -0.058406 10.038490 Mulliken charges: 1 1 F -0.837844 2 C 0.774614 3 H -0.024730 4 H -0.024730 5 H -0.024730 6 F -0.862582 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.837844 2 C 0.700426 6 F -0.862582 APT charges: 1 1 F -0.732499 2 C -0.066249 3 H 0.192865 4 H 0.192865 5 H 0.192865 6 F -0.779845 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.732499 2 C 0.512345 6 F -0.779845 Electronic spatial extent (au): = 289.4541 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.4771 Tot= 0.4771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6562 YY= -18.6562 ZZ= -45.1684 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8374 YY= 8.8374 ZZ= -17.6748 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9361 YYY= -0.0000 ZZZ= -2.7480 XYY= -0.9361 XXY= 0.0000 XXZ= -0.2010 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.2010 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.6972 YYYY= -23.6972 ZZZZ= -358.6471 XXXY= -0.0000 XXXZ= 0.0263 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -7.8991 XXZZ= -50.1654 YYZZ= -50.1654 XXYZ= -0.0000 YYXZ= -0.0263 ZZXY= -0.0000 N-N= 6.599973351119D+01 E-N=-7.092998374110D+02 KE= 2.381663320407D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 18.115 0.000 18.115 -0.000 0.000 25.395 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.002821726 2 6 0.000000000 -0.000000000 -0.005969788 3 1 -0.000231430 -0.000000000 0.000081769 4 1 0.000115715 -0.000200425 0.000081769 5 1 0.000115715 0.000200425 0.000081769 6 9 -0.000000000 0.000000000 0.002902756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969788 RMS 0.001703057 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 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17447 NET REACTION COORDINATE UP TO THIS POINT = 0.17447 # 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 9 0 -0.000000 0.000000 -1.817284 2 6 0 0.000000 -0.000000 -0.046804 3 1 0 1.081525 -0.000000 0.008250 4 1 0 -0.540763 0.936629 0.008250 5 1 0 -0.540763 -0.936629 0.008250 6 9 0 -0.000000 0.000000 1.845534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.770480 0.000000 3 H 2.121856 1.082926 0.000000 4 H 2.121856 1.082926 1.873257 0.000000 5 H 2.121856 1.082926 1.873257 1.873257 0.000000 6 F 3.662817 1.892337 2.131973 2.131973 2.131973 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 142.9016695 3.9102153 3.9102153 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0215418904 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.52D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000069 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.477543098 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17329160D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2149767785D-01 E2= -0.7929513273D-01 alpha-beta T2 = 0.1193113220D+00 E2= -0.4510609445D+00 beta-beta T2 = 0.2149767785D-01 E2= -0.7929513273D-01 ANorm= 0.1078103278D+01 E2 = -0.6096512099D+00 EUMP2 = -0.23908719430815D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.48D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.72D-03 Max=2.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.55D-04 Max=8.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=1.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.69D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.00D-05 Max=1.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.90D-06 Max=6.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.08D-07 Max=9.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-07 Max=1.03D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.07D-10 Max=3.09D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.67D-11 Max=6.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.005418069 2 6 -0.000000000 0.000000000 -0.011638671 3 1 -0.000469193 0.000000000 0.000141552 4 1 0.000234597 -0.000406333 0.000141552 5 1 0.000234597 0.000406333 0.000141552 6 9 0.000000000 0.000000000 0.005795946 ------------------------------------------------------------------- Cartesian Forces: Max 0.011638671 RMS 0.003326056 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 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17437 NET REACTION COORDINATE UP TO THIS POINT = 0.34884 # 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 9 0 -0.000000 0.000000 -1.810467 2 6 0 0.000000 -0.000000 -0.070175 3 1 0 1.080042 0.000000 0.012048 4 1 0 -0.540021 0.935344 0.012048 5 1 0 -0.540021 -0.935344 0.012048 6 9 0 -0.000000 0.000000 1.852875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.740292 0.000000 3 H 2.118502 1.083167 0.000000 4 H 2.118502 1.083167 1.870688 0.000000 5 H 2.118502 1.083167 1.870688 1.870688 0.000000 6 F 3.663342 1.923050 2.134276 2.134276 2.134276 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 143.2945073 3.9079706 3.9079706 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0612925548 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.49D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 -0.000000 -0.000099 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.478677281 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16486735D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2144647339D-01 E2= -0.7923161945D-01 alpha-beta T2 = 0.1191214208D+00 E2= -0.4508763318D+00 beta-beta T2 = 0.2144647339D-01 E2= -0.7923161945D-01 ANorm= 0.1077967702D+01 E2 = -0.6093395707D+00 EUMP2 = -0.23908801685148D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565593. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.40D-03 Max=1.38D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.69D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.35D-04 Max=8.35D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.63D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=7.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.96D-07 Max=8.89D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-07 Max=9.80D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.12D-09 Max=3.10D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.57D-10 Max=3.30D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.66D-11 Max=7.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 0.007671531 2 6 0.000000000 -0.000000000 -0.016797126 3 1 -0.000506570 0.000000000 0.000190342 4 1 0.000253285 -0.000438702 0.000190342 5 1 0.000253285 0.000438702 0.000190342 6 9 -0.000000000 -0.000000000 0.008554568 ------------------------------------------------------------------- Cartesian Forces: Max 0.016797126 RMS 0.004801938 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 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17434 NET REACTION COORDINATE UP TO THIS POINT = 0.52319 # 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 9 0 0.000000 0.000000 -1.803793 2 6 0 0.000000 -0.000000 -0.093529 3 1 0 1.077998 0.000000 0.015542 4 1 0 -0.538999 0.933573 0.015542 5 1 0 -0.538999 -0.933573 0.015542 6 9 0 -0.000000 0.000000 1.860396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.710264 0.000000 3 H 2.114724 1.083501 0.000000 4 H 2.114724 1.083501 1.867147 0.000000 5 H 2.114724 1.083501 1.867147 1.867147 0.000000 6 F 3.664189 1.953925 2.136718 2.136718 2.136718 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 143.8385200 3.9045966 3.9045966 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.1153858892 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.46D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 -0.000132 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.480205718 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.15661562D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2137779397D-01 E2= -0.7914648490D-01 alpha-beta T2 = 0.1188609224D+00 E2= -0.4506183719D+00 beta-beta T2 = 0.2137779397D-01 E2= -0.7914648490D-01 ANorm= 0.1077783146D+01 E2 = -0.6089113417D+00 EUMP2 = -0.23908911705974D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565555. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.29D-03 Max=1.25D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.08D-04 Max=7.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=1.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=4.59D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-05 Max=2.02D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-06 Max=7.23D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.73D-07 Max=8.44D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-07 Max=9.91D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.10D-08 Max=2.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.13D-09 Max=3.30D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.92D-10 Max=3.36D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-10 Max=9.79D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.72D-11 Max=1.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.009474349 2 6 -0.000000000 -0.000000000 -0.021189373 3 1 -0.000550080 -0.000000000 0.000206080 4 1 0.000275040 -0.000476383 0.000206080 5 1 0.000275040 0.000476383 0.000206080 6 9 -0.000000000 0.000000000 0.011096786 ------------------------------------------------------------------- Cartesian Forces: Max 0.021189373 RMS 0.006068711 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 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 0.69757 # 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 9 0 -0.000000 0.000000 -1.797283 2 6 0 0.000000 -0.000000 -0.116850 3 1 0 1.075435 -0.000000 0.018564 4 1 0 -0.537717 0.931354 0.018564 5 1 0 -0.537717 -0.931354 0.018564 6 9 0 -0.000000 0.000000 1.868135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.680433 0.000000 3 H 2.110417 1.083927 0.000000 4 H 2.110417 1.083927 1.862708 0.000000 5 H 2.110417 1.083927 1.862708 1.862708 0.000000 6 F 3.665418 1.984986 2.139504 2.139504 2.139504 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 144.5248842 3.8999649 3.8999649 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.1828833178 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.41D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000183 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.482070912 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.14804420D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2129425778D-01 E2= -0.7904311476D-01 alpha-beta T2 = 0.1185350594D+00 E2= -0.4502884676D+00 beta-beta T2 = 0.2129425778D-01 E2= -0.7904311476D-01 ANorm= 0.1077554442D+01 E2 = -0.6083746971D+00 EUMP2 = -0.23909044560865D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565517. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.16D-03 Max=1.14D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.76D-04 Max=6.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.35D-05 Max=4.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.82D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=6.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.38D-07 Max=8.00D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-07 Max=9.56D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-08 Max=2.18D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-09 Max=3.45D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.08D-10 Max=3.32D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.12D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.68D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.010691692 2 6 0.000000000 0.000000000 -0.024599868 3 1 -0.000594489 -0.000000000 0.000190370 4 1 0.000297245 -0.000514843 0.000190370 5 1 0.000297245 0.000514843 0.000190370 6 9 -0.000000000 0.000000000 0.013337066 ------------------------------------------------------------------- Cartesian Forces: Max 0.024599868 RMS 0.007065220 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 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17440 NET REACTION COORDINATE UP TO THIS POINT = 0.87197 # 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 9 0 -0.000000 0.000000 -1.790992 2 6 0 -0.000000 -0.000000 -0.140121 3 1 0 1.072399 -0.000000 0.020998 4 1 0 -0.536200 0.928725 0.020998 5 1 0 -0.536200 -0.928725 0.020998 6 9 0 -0.000000 0.000000 1.876155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.650871 0.000000 3 H 2.105552 1.084435 0.000000 4 H 2.105552 1.084435 1.857450 0.000000 5 H 2.105552 1.084435 1.857450 1.857450 0.000000 6 F 3.667148 2.016277 2.142813 2.142813 2.142813 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 145.3442086 3.8938393 3.8938393 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.2620768337 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.35D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000246 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.484202369 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.14969613D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2119880208D-01 E2= -0.7892518691D-01 alpha-beta T2 = 0.1181507179D+00 E2= -0.4498892443D+00 beta-beta T2 = 0.2119880208D-01 E2= -0.7892518691D-01 ANorm= 0.1077287483D+01 E2 = -0.6077396181D+00 EUMP2 = -0.23909194198669D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565498. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.01D-03 Max=1.12D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.52D-03 Max=2.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.42D-04 Max=5.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.43D-05 Max=4.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.01D-06 Max=5.81D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.95D-07 Max=7.56D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-07 Max=8.80D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.82D-09 Max=3.51D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-10 Max=2.86D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-10 Max=1.08D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.57D-11 Max=1.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.011201277 2 6 0.000000000 -0.000000000 -0.026841375 3 1 -0.000630279 0.000000000 0.000142415 4 1 0.000315139 -0.000545837 0.000142415 5 1 0.000315139 0.000545837 0.000142415 6 9 -0.000000000 -0.000000000 0.015212853 ------------------------------------------------------------------- Cartesian Forces: Max 0.026841375 RMS 0.007740986 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 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17441 NET REACTION COORDINATE UP TO THIS POINT = 1.04638 # 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 9 0 -0.000000 0.000000 -1.785010 2 6 0 0.000000 -0.000000 -0.163315 3 1 0 1.068947 0.000000 0.022727 4 1 0 -0.534474 0.925735 0.022727 5 1 0 -0.534474 -0.925735 0.022727 6 9 0 -0.000000 0.000000 1.884549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.621695 0.000000 3 H 2.100133 1.085016 0.000000 4 H 2.100133 1.085016 1.851471 0.000000 5 H 2.100133 1.085016 1.851471 1.851471 0.000000 6 F 3.669559 2.047864 2.146865 2.146865 2.146865 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 146.2845334 3.8858523 3.8858523 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.3501936166 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.29D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.000322 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.486518298 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.15807080D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2109453458D-01 E2= -0.7879643670D-01 alpha-beta T2 = 0.1177167707D+00 E2= -0.4494253756D+00 beta-beta T2 = 0.2109453458D-01 E2= -0.7879643670D-01 ANorm= 0.1076989248D+01 E2 = -0.6070182490D+00 EUMP2 = -0.23909353654717D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565460. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.85D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.07D-04 Max=4.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.48D-05 Max=4.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=1.90D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.70D-06 Max=5.02D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-07 Max=7.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-07 Max=7.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-08 Max=1.66D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=3.36D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.67D-10 Max=3.47D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.66D-11 Max=8.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 -0.000000000 0.010888922 2 6 -0.000000000 -0.000000000 -0.027762025 3 1 -0.000646654 -0.000000000 0.000065429 4 1 0.000323327 -0.000560018 0.000065429 5 1 0.000323327 0.000560019 0.000065429 6 9 0.000000000 -0.000000000 0.016676817 ------------------------------------------------------------------- Cartesian Forces: Max 0.027762025 RMS 0.008057716 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 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.22079 # 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 9 0 -0.000000 0.000000 -1.779484 2 6 0 0.000000 -0.000000 -0.186386 3 1 0 1.065149 0.000000 0.023622 4 1 0 -0.532574 0.922446 0.023622 5 1 0 -0.532574 -0.922446 0.023622 6 9 0 -0.000000 0.000000 1.893452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.593098 0.000000 3 H 2.094214 1.085654 0.000000 4 H 2.094214 1.085654 1.844892 0.000000 5 H 2.094214 1.085654 1.844892 1.844892 0.000000 6 F 3.672935 2.079838 2.151931 2.151931 2.151931 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 147.3296519 3.8754392 3.8754392 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.4427038360 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.22D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 -0.000411 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.488927481 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16198089D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2098469760D-01 E2= -0.7866052659D-01 alpha-beta T2 = 0.1172447509D+00 E2= -0.4489047188D+00 beta-beta T2 = 0.2098469760D-01 E2= -0.7866052659D-01 ANorm= 0.1076668076D+01 E2 = -0.6062257720D+00 EUMP2 = -0.23909515325316D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565403. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.70D-03 Max=1.06D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.39D-03 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-04 Max=4.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-04 Max=1.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.44D-05 Max=4.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=1.61D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.39D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.93D-07 Max=6.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=7.38D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=1.30D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-09 Max=2.85D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.05D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.89D-11 Max=6.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 0.009661551 2 6 0.000000000 0.000000000 -0.027254777 3 1 -0.000633633 0.000000000 -0.000033632 4 1 0.000316816 -0.000548742 -0.000033632 5 1 0.000316816 0.000548742 -0.000033632 6 9 -0.000000000 -0.000000000 0.017694123 ------------------------------------------------------------------- Cartesian Forces: Max 0.027254777 RMS 0.007994645 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 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.39521 # 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 9 0 -0.000000 0.000000 -1.774652 2 6 0 0.000000 -0.000000 -0.209242 3 1 0 1.061097 0.000000 0.023541 4 1 0 -0.530549 0.918937 0.023541 5 1 0 -0.530549 -0.918937 0.023541 6 9 0 -0.000000 0.000000 1.903069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.565410 0.000000 3 H 2.087923 1.086331 0.000000 4 H 2.087923 1.086331 1.837874 0.000000 5 H 2.087923 1.086331 1.837874 1.837874 0.000000 6 F 3.677720 2.112311 2.158368 2.158368 2.158368 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 148.4569511 3.8617319 3.8617319 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.5321350786 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.14D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563916. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.491331698 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16789733D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2087279395D-01 E2= -0.7852108204D-01 alpha-beta T2 = 0.1167499964D+00 E2= -0.4483399912D+00 beta-beta T2 = 0.2087279395D-01 E2= -0.7852108204D-01 ANorm= 0.1076334327D+01 E2 = -0.6053821553D+00 EUMP2 = -0.23909671385372D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565441. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.55D-03 Max=1.00D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=4.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=4.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-05 Max=1.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.44D-07 Max=6.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.17D-08 Max=6.75D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=1.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-10 Max=3.21D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-11 Max=5.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 -0.000000000 0.007476669 2 6 0.000000000 -0.000000000 -0.025281889 3 1 -0.000581986 0.000000000 -0.000144103 4 1 0.000290993 -0.000504015 -0.000144103 5 1 0.000290993 0.000504015 -0.000144103 6 9 0.000000000 -0.000000000 0.018237529 ------------------------------------------------------------------- Cartesian Forces: Max 0.025281889 RMS 0.007559984 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= -0.0001330715 Current lowest Hessian eigenvalue = 0.0014065838 Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.56963 # 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 9 0 -0.000000 0.000000 -1.770909 2 6 0 0.000000 -0.000000 -0.231691 3 1 0 1.056921 0.000000 0.022320 4 1 0 -0.528460 0.915320 0.022320 5 1 0 -0.528460 -0.915320 0.022320 6 9 0 -0.000000 0.000000 1.913700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.539218 0.000000 3 H 2.081526 1.087016 0.000000 4 H 2.081526 1.087016 1.830640 0.000000 5 H 2.081526 1.087016 1.830640 1.830640 0.000000 6 F 3.684609 2.145391 2.166656 2.166656 2.166656 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 149.6325202 3.8434056 3.8434056 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6059756318 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.06D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.000629 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.493628962 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16857935D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2076301379D-01 E2= -0.7838203795D-01 alpha-beta T2 = 0.1162541487D+00 E2= -0.4477520868D+00 beta-beta T2 = 0.2076301379D-01 E2= -0.7838203795D-01 ANorm= 0.1076001941D+01 E2 = -0.6045161627D+00 EUMP2 = -0.23909814512517D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565498. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.41D-03 Max=9.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-03 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.18D-04 Max=3.95D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=4.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.70D-05 Max=1.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.79D-06 Max=3.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.35D-08 Max=6.46D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.90D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.39D-09 Max=1.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.59D-10 Max=2.02D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.86D-11 Max=3.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 0.004407315 2 6 0.000000000 0.000000000 -0.021932641 3 1 -0.000484028 0.000000000 -0.000252092 4 1 0.000242014 -0.000419181 -0.000252092 5 1 0.000242014 0.000419181 -0.000252092 6 9 0.000000000 -0.000000000 0.018281601 ------------------------------------------------------------------- Cartesian Forces: Max 0.021932641 RMS 0.006813286 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 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17441 NET REACTION COORDINATE UP TO THIS POINT = 1.74405 # 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 9 0 -0.000000 0.000000 -1.768893 2 6 0 0.000000 -0.000000 -0.253315 3 1 0 1.052816 0.000000 0.019792 4 1 0 -0.526408 0.911765 0.019792 5 1 0 -0.526408 -0.911765 0.019792 6 9 0 -0.000000 -0.000000 1.925745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.515578 0.000000 3 H 2.075528 1.087662 0.000000 4 H 2.075528 1.087662 1.823531 0.000000 5 H 2.075528 1.087662 1.823531 1.823531 0.000000 6 F 3.694637 2.179060 2.177401 2.177401 2.177401 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 150.8015756 3.8185633 3.8185633 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6436434682 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.99D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 -0.000000 -0.000755 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.495718608 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17218686D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2066109610D-01 E2= -0.7824849042D-01 alpha-beta T2 = 0.1157897301D+00 E2= -0.4471762161D+00 beta-beta T2 = 0.2066109610D-01 E2= -0.7824849042D-01 ANorm= 0.1075691369D+01 E2 = -0.6036731969D+00 EUMP2 = -0.23909939180540D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.29D-03 Max=9.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.22D-03 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.99D-04 Max=3.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.65D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=1.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.53D-06 Max=3.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-07 Max=5.19D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-08 Max=6.72D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-09 Max=9.69D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-09 Max=1.03D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.03D-10 Max=3.05D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.82D-11 Max=4.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 0.000769882 2 6 -0.000000000 -0.000000000 -0.017546478 3 1 -0.000335381 0.000000000 -0.000341582 4 1 0.000167691 -0.000290449 -0.000341582 5 1 0.000167691 0.000290449 -0.000341582 6 9 0.000000000 0.000000000 0.017801342 ------------------------------------------------------------------- Cartesian Forces: Max 0.017801342 RMS 0.005897489 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 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 1.91842 # 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 9 0 0.000000 0.000000 -1.769482 2 6 0 0.000000 -0.000000 -0.273277 3 1 0 1.049088 0.000000 0.015860 4 1 0 -0.524544 0.908536 0.015860 5 1 0 -0.524544 -0.908536 0.015860 6 9 0 -0.000000 0.000000 1.939569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.496205 0.000000 3 H 2.070756 1.088203 0.000000 4 H 2.070756 1.088203 1.817073 0.000000 5 H 2.070756 1.088203 1.817073 1.817073 0.000000 6 F 3.709051 2.212846 2.191174 2.191174 2.191174 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 151.8753615 3.7851387 3.7851387 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6158211783 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.93D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 -0.000872 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.497511582 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17356758D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2057516441D-01 E2= -0.7812785481D-01 alpha-beta T2 = 0.1154040979D+00 E2= -0.4466684239D+00 beta-beta T2 = 0.2057516441D-01 E2= -0.7812785481D-01 ANorm= 0.1075432205D+01 E2 = -0.6029241335D+00 EUMP2 = -0.23910043571588D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565555. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.19D-03 Max=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-03 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.29D-05 Max=4.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.37D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.30D-08 Max=6.41D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.59D-09 Max=8.47D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.43D-09 Max=1.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-10 Max=2.99D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.50D-11 Max=3.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.002713421 2 6 -0.000000000 0.000000000 -0.012890966 3 1 -0.000140882 -0.000000000 -0.000396597 4 1 0.000070441 -0.000122007 -0.000396597 5 1 0.000070441 0.000122007 -0.000396597 6 9 -0.000000000 -0.000000000 0.016794180 ------------------------------------------------------------------- Cartesian Forces: Max 0.016794180 RMS 0.005033861 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 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17431 NET REACTION COORDINATE UP TO THIS POINT = 2.09273 # 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 9 0 -0.000000 0.000000 -1.773311 2 6 0 0.000000 -0.000000 -0.290459 3 1 0 1.046116 0.000000 0.010633 4 1 0 -0.523058 0.905963 0.010633 5 1 0 -0.523058 -0.905963 0.010633 6 9 0 0.000000 0.000000 1.955082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.482851 0.000000 3 H 2.068047 1.088585 0.000000 4 H 2.068047 1.088585 1.811927 0.000000 5 H 2.068047 1.088585 1.811927 1.811927 0.000000 6 F 3.728393 2.245541 2.207995 2.207995 2.207995 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 152.7392996 3.7427563 3.7427563 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.4986183261 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.89D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000953 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563878. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.498957010 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17462671D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2051332654D-01 E2= -0.7802842688D-01 alpha-beta T2 = 0.1151450959D+00 E2= -0.4462913214D+00 beta-beta T2 = 0.2051332654D-01 E2= -0.7802842688D-01 ANorm= 0.1075254272D+01 E2 = -0.6023481752D+00 EUMP2 = -0.23910130518542D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.12D-03 Max=9.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.95D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.98D-05 Max=3.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=9.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=2.94D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.14D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.94D-08 Max=5.77D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=9.48D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-10 Max=2.50D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-11 Max=3.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.005068424 2 6 0.000000000 -0.000000000 -0.009066166 3 1 0.000065942 0.000000000 -0.000404534 4 1 -0.000032971 0.000057108 -0.000404534 5 1 -0.000032971 -0.000057108 -0.000404534 6 9 -0.000000000 0.000000000 0.015348193 ------------------------------------------------------------------- Cartesian Forces: Max 0.015348193 RMS 0.004371342 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 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17425 NET REACTION COORDINATE UP TO THIS POINT = 2.26698 # 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 9 0 0.000000 -0.000000 -1.779889 2 6 0 -0.000000 -0.000000 -0.304579 3 1 0 1.044122 0.000000 0.004427 4 1 0 -0.522061 0.904237 0.004427 5 1 0 -0.522061 -0.904237 0.004427 6 9 0 0.000000 -0.000000 1.971567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.475310 0.000000 3 H 2.067359 1.088888 0.000000 4 H 2.067359 1.088888 1.808473 0.000000 5 H 2.067359 1.088888 1.808473 1.808473 0.000000 6 F 3.751456 2.276146 2.227068 2.227068 2.227068 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.3232404 3.6943823 3.6943823 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.3014654354 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.87D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.000993 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.500083205 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17168883D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047572377D-01 E2= -0.7795190165D-01 alpha-beta T2 = 0.1150171206D+00 E2= -0.4460600822D+00 beta-beta T2 = 0.2047572377D-01 E2= -0.7795190165D-01 ANorm= 0.1075159787D+01 E2 = -0.6019638855D+00 EUMP2 = -0.23910204709091D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565479. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.08D-03 Max=9.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-03 Max=2.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=3.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.75D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=8.97D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.94D-07 Max=3.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.63D-08 Max=5.07D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.36D-09 Max=9.82D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.63D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.61D-11 Max=3.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.005928695 2 6 -0.000000000 0.000000000 -0.006634306 3 1 0.000195716 -0.000000000 -0.000369279 4 1 -0.000097858 0.000169495 -0.000369279 5 1 -0.000097858 -0.000169495 -0.000369279 6 9 0.000000000 -0.000000000 0.013670837 ------------------------------------------------------------------- Cartesian Forces: Max 0.013670837 RMS 0.003848371 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 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17428 NET REACTION COORDINATE UP TO THIS POINT = 2.44126 # 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 9 0 -0.000000 0.000000 -1.787952 2 6 0 0.000000 -0.000000 -0.316697 3 1 0 1.042948 -0.000000 -0.002438 4 1 0 -0.521474 0.903219 -0.002438 5 1 0 -0.521474 -0.903219 -0.002438 6 9 0 -0.000000 0.000000 1.988376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.471255 0.000000 3 H 2.067801 1.089265 0.000000 4 H 2.067801 1.089265 1.806438 0.000000 5 H 2.067801 1.089265 1.806438 1.806438 0.000000 6 F 3.776328 2.305073 2.247461 2.247461 2.247461 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.6688037 3.6438320 3.6438320 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0603056221 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.86D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.001021 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563764. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.500980374 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17532847D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045360754D-01 E2= -0.7789122996D-01 alpha-beta T2 = 0.1149746466D+00 E2= -0.4459279416D+00 beta-beta T2 = 0.2045360754D-01 E2= -0.7789122996D-01 ANorm= 0.1075119464D+01 E2 = -0.6017104015D+00 EUMP2 = -0.23910269077557D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565365. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.06D-03 Max=9.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-03 Max=2.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-04 Max=3.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-05 Max=3.16D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-05 Max=9.16D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-07 Max=3.59D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.33D-08 Max=4.69D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.06D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.38D-10 Max=1.72D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.24D-11 Max=2.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.005835109 2 6 0.000000000 -0.000000000 -0.005173405 3 1 0.000178003 0.000000000 -0.000318317 4 1 -0.000089002 0.000154155 -0.000318317 5 1 -0.000089002 -0.000154155 -0.000318317 6 9 -0.000000000 0.000000000 0.011963466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011963466 RMS 0.003369274 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 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17435 NET REACTION COORDINATE UP TO THIS POINT = 2.61561 # 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 9 0 0.000000 -0.000000 -1.796647 2 6 0 -0.000000 0.000000 -0.327859 3 1 0 1.042183 0.000000 -0.009686 4 1 0 -0.521092 0.902557 -0.009686 5 1 0 -0.521092 -0.902557 -0.009686 6 9 0 0.000000 -0.000000 2.005274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.468788 0.000000 3 H 2.068664 1.089669 0.000000 4 H 2.068664 1.089669 1.805114 0.000000 5 H 2.068664 1.089669 1.805114 1.805114 0.000000 6 F 3.801921 2.333133 2.268527 2.268527 2.268527 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.8943411 3.5930960 3.5930960 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.8029136390 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.87D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.001042 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.501725266 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17536720D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043898024D-01 E2= -0.7783946920D-01 alpha-beta T2 = 0.1149713679D+00 E2= -0.4458439753D+00 beta-beta T2 = 0.2043898024D-01 E2= -0.7783946920D-01 ANorm= 0.1075104334D+01 E2 = -0.6015229137D+00 EUMP2 = -0.23910324817944D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565365. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.04D-03 Max=9.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.40D-05 Max=2.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-05 Max=9.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.73D-06 Max=2.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-07 Max=3.33D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.06D-08 Max=4.69D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.73D-09 Max=9.64D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-09 Max=1.16D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.13D-10 Max=1.41D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.89D-11 Max=2.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.005331682 2 6 -0.000000000 0.000000001 -0.004197024 3 1 0.000096592 -0.000000000 -0.000266303 4 1 -0.000048296 0.000083650 -0.000266303 5 1 -0.000048296 -0.000083651 -0.000266303 6 9 0.000000000 -0.000000000 0.010327616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327616 RMS 0.002914925 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 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17440 NET REACTION COORDINATE UP TO THIS POINT = 2.79000 # 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 9 0 -0.000000 0.000000 -1.805626 2 6 0 0.000000 -0.000000 -0.338580 3 1 0 1.041539 -0.000000 -0.017072 4 1 0 -0.520769 0.901999 -0.017072 5 1 0 -0.520769 -0.901999 -0.017072 6 9 0 -0.000000 0.000000 2.022200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.467046 0.000000 3 H 2.069717 1.090032 0.000000 4 H 2.069717 1.090032 1.803998 0.000000 5 H 2.069717 1.090032 1.803998 1.803998 0.000000 6 F 3.827826 2.360780 2.289855 2.289855 2.289855 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 154.0848268 3.5428719 3.5428719 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.5417407350 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.88D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.001047 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.502356620 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17462948D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042807574D-01 E2= -0.7779338580D-01 alpha-beta T2 = 0.1149842495D+00 E2= -0.4457826216D+00 beta-beta T2 = 0.2042807574D-01 E2= -0.7779338580D-01 ANorm= 0.1075100182D+01 E2 = -0.6013693932D+00 EUMP2 = -0.23910372601336D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565346. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.03D-03 Max=9.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=2.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=3.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-05 Max=9.53D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-06 Max=2.51D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.82D-08 Max=4.62D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.39D-09 Max=9.44D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.86D-10 Max=1.21D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.52D-11 Max=2.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.004653450 2 6 0.000000000 -0.000000001 -0.003458275 3 1 0.000031197 0.000000000 -0.000229563 4 1 -0.000015599 0.000027019 -0.000229562 5 1 -0.000015599 -0.000027017 -0.000229563 6 9 -0.000000000 0.000000000 0.008800413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800413 RMS 0.002485766 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 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17443 NET REACTION COORDINATE UP TO THIS POINT = 2.96443 # 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 9 0 0.000000 -0.000000 -1.814702 2 6 0 -0.000000 0.000000 -0.349108 3 1 0 1.040911 0.000000 -0.024674 4 1 0 -0.520456 0.901456 -0.024674 5 1 0 -0.520456 -0.901456 -0.024674 6 9 0 0.000000 -0.000000 2.039137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.465594 0.000000 3 H 2.070675 1.090300 0.000000 4 H 2.070675 1.090300 1.802911 0.000000 5 H 2.070675 1.090300 1.802911 1.802911 0.000000 6 F 3.853839 2.388245 2.311453 2.311453 2.311453 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 154.2706595 3.4934751 3.4934751 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.2831371695 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.89D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.001067 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563529. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.502899769 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17177747D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041872314D-01 E2= -0.7775079606D-01 alpha-beta T2 = 0.1150001055D+00 E2= -0.4457288311D+00 beta-beta T2 = 0.2041872314D-01 E2= -0.7775079606D-01 ANorm= 0.1075098857D+01 E2 = -0.6012304232D+00 EUMP2 = -0.23910413019259D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565327. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.02D-03 Max=9.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=9.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.49D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.34D-07 Max=2.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.60D-08 Max=4.53D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.04D-09 Max=9.23D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-09 Max=1.01D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.09D-11 Max=2.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.003963093 2 6 -0.000000000 0.000000002 -0.002861239 3 1 0.000023688 -0.000000000 -0.000186788 4 1 -0.000011843 0.000020513 -0.000186790 5 1 -0.000011844 -0.000020515 -0.000186788 6 9 0.000000000 -0.000000000 0.007384698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007384698 RMS 0.002088765 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 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.13887 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.823858 2 6 0 0.000000 -0.000000 -0.359514 3 1 0 1.040339 -0.000000 -0.032300 4 1 0 -0.520170 0.900960 -0.032300 5 1 0 -0.520170 -0.900960 -0.032300 6 9 0 -0.000000 0.000000 2.056079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.464344 0.000000 3 H 2.071711 1.090585 0.000000 4 H 2.071710 1.090585 1.801920 0.000000 5 H 2.071711 1.090585 1.801920 1.801920 0.000000 6 F 3.879936 2.415593 2.333159 2.333159 2.333159 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.4403726 3.4449207 3.4449207 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.0267718642 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.90D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.001066 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563510. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.503356880 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17185906D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041110430D-01 E2= -0.7771188289D-01 alpha-beta T2 = 0.1150223158D+00 E2= -0.4456856693D+00 beta-beta T2 = 0.2041110430D-01 E2= -0.7771188289D-01 ANorm= 0.1075102100D+01 E2 = -0.6011094351D+00 EUMP2 = -0.23910446631469D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.01D-03 Max=9.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=3.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-05 Max=9.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-06 Max=2.18D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-08 Max=4.42D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-09 Max=9.04D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.83D-10 Max=9.63D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-10 Max=9.09D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.53D-11 Max=1.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000001 -0.003251371 2 6 0.000000001 -0.000000005 -0.002299518 3 1 0.000007426 0.000000000 -0.000177511 4 1 -0.000003715 0.000006435 -0.000177508 5 1 -0.000003712 -0.000006429 -0.000177512 6 9 -0.000000000 0.000000000 0.006083420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083420 RMS 0.001715321 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 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.31332 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -1.832974 2 6 0 -0.000000 0.000000 -0.369849 3 1 0 1.039811 0.000000 -0.040493 4 1 0 -0.519905 0.900503 -0.040493 5 1 0 -0.519905 -0.900503 -0.040493 6 9 0 0.000000 -0.000000 2.073026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.463124 0.000000 3 H 2.072243 1.090725 0.000000 4 H 2.072243 1.090725 1.801005 0.000000 5 H 2.072243 1.090725 1.801005 1.801005 0.000000 6 F 3.906000 2.442876 2.355456 2.355456 2.355456 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.5973739 3.3973673 3.3973673 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.7767779157 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.91D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.001127 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563510. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.503753313 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17179465D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040329656D-01 E2= -0.7767418017D-01 alpha-beta T2 = 0.1150376683D+00 E2= -0.4456381067D+00 beta-beta T2 = 0.2040329656D-01 E2= -0.7767418017D-01 ANorm= 0.1075101977D+01 E2 = -0.6009864671D+00 EUMP2 = -0.23910473977973D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565175. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.00D-03 Max=9.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=3.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.91D-06 Max=9.23D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.09D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.22D-08 Max=4.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.36D-09 Max=8.87D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-10 Max=9.26D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-10 Max=8.10D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.82D-11 Max=1.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000001 0.000000003 -0.002679441 2 6 -0.000000003 0.000000013 -0.001883826 3 1 0.000064037 -0.000000001 -0.000104699 4 1 -0.000032013 0.000055448 -0.000104706 5 1 -0.000032021 -0.000055462 -0.000104696 6 9 -0.000000000 0.000000000 0.004877367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877367 RMS 0.001385683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.48776 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.842269 2 6 0 0.000000 -0.000000 -0.380055 3 1 0 1.039427 -0.000000 -0.048067 4 1 0 -0.519713 0.900170 -0.048067 5 1 0 -0.519714 -0.900170 -0.048067 6 9 0 -0.000000 0.000000 2.089973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.462214 0.000000 3 H 2.073540 1.091157 0.000000 4 H 2.073540 1.091157 1.800340 0.000000 5 H 2.073540 1.091157 1.800340 1.800340 0.000000 6 F 3.932242 2.470028 2.377314 2.377314 2.377314 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.7115744 3.3504739 3.3504739 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.5238979142 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.93D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.001056 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504052644 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17130501D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039916489D-01 E2= -0.7764221302D-01 alpha-beta T2 = 0.1150758916D+00 E2= -0.4456185258D+00 beta-beta T2 = 0.2039916489D-01 E2= -0.7764221302D-01 ANorm= 0.1075115911D+01 E2 = -0.6009029518D+00 EUMP2 = -0.23910495559544D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565061. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.00D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-04 Max=3.65D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-05 Max=2.36D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.54D-06 Max=8.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=2.17D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.07D-08 Max=4.27D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.03D-09 Max=8.76D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.08D-10 Max=8.97D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-10 Max=7.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.17D-11 Max=6.76D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000002 -0.000000008 -0.001917394 2 6 0.000000006 -0.000000030 -0.001318222 3 1 -0.000045233 0.000000002 -0.000184436 4 1 0.000022603 -0.000039149 -0.000184418 5 1 0.000022621 0.000039184 -0.000184444 6 9 0.000000000 -0.000000000 0.003788914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788914 RMS 0.001050877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.66220 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -1.851105 2 6 0 -0.000000 0.000000 -0.390392 3 1 0 1.038965 0.000000 -0.057965 4 1 0 -0.519482 0.899770 -0.057965 5 1 0 -0.519482 -0.899770 -0.057965 6 9 0 0.000000 -0.000000 2.106914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.460713 0.000000 3 H 2.072389 1.090851 0.000000 4 H 2.072390 1.090851 1.799539 0.000000 5 H 2.072389 1.090850 1.799539 1.799539 0.000000 6 F 3.958019 2.497306 2.401281 2.401280 2.401281 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8493189 3.3051584 3.3051584 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.2933108961 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.94D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.001314 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504370049 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17080485D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2038818153D-01 E2= -0.7760352404D-01 alpha-beta T2 = 0.1150593995D+00 E2= -0.4455410961D+00 beta-beta T2 = 0.2038818153D-01 E2= -0.7760352404D-01 ANorm= 0.1075098025D+01 E2 = -0.6007481442D+00 EUMP2 = -0.23910511819351D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565029. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-04 Max=3.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.81D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.18D-06 Max=8.42D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.94D-06 Max=2.23D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.92D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.66D-09 Max=8.21D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.76D-10 Max=8.28D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-10 Max=7.87D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.19D-11 Max=7.42D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000005 0.000000022 -0.001856362 2 6 -0.000000017 0.000000081 -0.001260704 3 1 0.000234713 -0.000000007 0.000120055 4 1 -0.000117322 0.000203203 0.000120006 5 1 -0.000117370 -0.000203299 0.000120078 6 9 -0.000000000 0.000000000 0.002756927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756927 RMS 0.000844741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 3.83658 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.861058 2 6 0 0.000000 -0.000000 -0.400038 3 1 0 1.038928 -0.000000 -0.063009 4 1 0 -0.519464 0.899738 -0.063010 5 1 0 -0.519464 -0.899738 -0.063009 6 9 0 -0.000000 0.000000 2.123762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.461019 0.000000 3 H 2.076620 1.092227 0.000000 4 H 2.076619 1.092227 1.799476 0.000000 5 H 2.076620 1.092227 1.799476 1.799476 0.000000 6 F 3.984820 2.523800 2.421020 2.421021 2.421020 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8603244 3.2593434 3.2593434 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.0227246806 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.97D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000766 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504439122 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.18173280D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039610028D-01 E2= -0.7758805329D-01 alpha-beta T2 = 0.1151774006D+00 E2= -0.4456152311D+00 beta-beta T2 = 0.2039610028D-01 E2= -0.7758805329D-01 ANorm= 0.1075160268D+01 E2 = -0.6007913377D+00 EUMP2 = -0.23910523045991D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564953. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-04 Max=3.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-05 Max=2.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.91D-06 Max=7.86D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-06 Max=2.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.73D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.80D-08 Max=3.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.35D-09 Max=6.46D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.48D-10 Max=6.49D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-10 Max=7.93D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.60D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000012 -0.000000056 -0.000246108 2 6 0.000000038 -0.000000183 -0.000243519 3 1 -0.000396354 0.000000016 -0.000468334 4 1 0.000198096 -0.000343103 -0.000468214 5 1 0.000198207 0.000343327 -0.000468389 6 9 0.000000000 -0.000000002 0.001894564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894564 RMS 0.000518460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17390 NET REACTION COORDINATE UP TO THIS POINT = 4.01048 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -1.867409 2 6 0 -0.000000 0.000000 -0.411092 3 1 0 1.038139 0.000000 -0.080962 4 1 0 -0.519070 0.899055 -0.080961 5 1 0 -0.519070 -0.899054 -0.080963 6 9 0 0.000000 -0.000000 2.139952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.456317 0.000000 3 H 2.066185 1.089366 0.000000 4 H 2.066187 1.089367 1.798110 0.000000 5 H 2.066185 1.089366 1.798110 1.798110 0.000000 6 F 4.007361 2.551044 2.451570 2.451569 2.451570 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 155.0956888 3.2204162 3.2204162 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.8892353151 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.96D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 -0.002214 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563021. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504933811 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.19057749D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2035574234D-01 E2= -0.7751963430D-01 alpha-beta T2 = 0.1149402827D+00 E2= -0.4452990126D+00 beta-beta T2 = 0.2035574234D-01 E2= -0.7751963430D-01 ANorm= 0.1075012450D+01 E2 = -0.6003382812D+00 EUMP2 = -0.23910527209175D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564858. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.97D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.11D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.48D-04 Max=3.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=2.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.56D-06 Max=7.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=2.16D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.58D-08 Max=3.22D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.84D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.93D-10 Max=6.77D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-10 Max=7.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-11 Max=1.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000028 0.000000132 -0.003136322 2 6 -0.000000096 0.000000457 -0.001599248 3 1 0.001223023 -0.000000032 0.001249261 4 1 -0.000611306 0.001058792 0.001248974 5 1 -0.000611592 -0.001059353 0.001249395 6 9 -0.000000001 0.000000004 0.000987940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136322 RMS 0.001118990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17100 NET REACTION COORDINATE UP TO THIS POINT = 4.18148 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.878057 2 6 0 -0.000000 0.000000 -0.418175 3 1 0 1.038948 0.000000 -0.079575 4 1 0 -0.519474 0.899755 -0.079576 5 1 0 -0.519474 -0.899756 -0.079575 6 9 0 0.000000 -0.000000 2.154854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.459882 0.000000 3 H 2.077005 1.092732 0.000000 4 H 2.077005 1.092732 1.799511 0.000000 5 H 2.077005 1.092732 1.799511 1.799511 0.000000 6 F 4.032911 2.573028 2.464160 2.464161 2.464160 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8542024 3.1789703 3.1789703 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5844173902 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.02D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563021. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504674482 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.19166947D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039012749D-01 E2= -0.7753735655D-01 alpha-beta T2 = 0.1152383563D+00 E2= -0.4455827971D+00 beta-beta T2 = 0.2039012749D-01 E2= -0.7753735655D-01 ANorm= 0.1075183059D+01 E2 = -0.6006575102D+00 EUMP2 = -0.23910533199234D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564858. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.48D-04 Max=3.80D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=1.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.49D-06 Max=7.09D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-06 Max=2.04D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.46D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.52D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.66D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.64D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-10 Max=8.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-11 Max=1.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000006 -0.000000027 0.000633905 2 6 0.000000044 -0.000000210 0.000067289 3 1 -0.000557492 -0.000000001 -0.000369221 4 1 0.000278651 -0.000482639 -0.000369130 5 1 0.000278791 0.000482877 -0.000369263 6 9 -0.000000000 0.000000000 0.000406420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633905 RMS 0.000325982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 4.33939 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 9 0 -0.000000 0.000000 -1.838364 2 6 0 0.000000 0.000000 0.023411 3 1 0 1.082136 0.000000 -0.004174 4 1 0 -0.541068 0.937157 -0.004174 5 1 0 -0.541068 -0.937157 -0.004174 6 9 0 -0.000000 -0.000000 1.824241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.861776 0.000000 3 H 2.129618 1.082488 0.000000 4 H 2.129618 1.082488 1.874314 0.000000 5 H 2.129618 1.082488 1.874314 1.874314 0.000000 6 F 3.662606 1.800830 2.124646 2.124646 2.124646 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 142.7404714 3.9113732 3.9113732 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.9997335134 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.53D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.018019 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.476865177 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.18120991D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2152780109D-01 E2= -0.7933256822D-01 alpha-beta T2 = 0.1194124466D+00 E2= -0.4511558414D+00 beta-beta T2 = 0.2152780109D-01 E2= -0.7933256822D-01 ANorm= 0.1078178116D+01 E2 = -0.6098209779D+00 EUMP2 = -0.23908668615523D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565612. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.54D-03 Max=1.53D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.74D-03 Max=2.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.68D-04 Max=9.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.44D-06 Max=9.30D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.99D-07 Max=9.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.33D-07 Max=1.06D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.41D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.30D-10 Max=3.41D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.16D-11 Max=4.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 -0.000000000 -0.002902749 2 6 0.000000000 -0.000000000 0.005969789 3 1 -0.000231423 -0.000000000 -0.000081769 4 1 0.000115712 -0.000200419 -0.000081769 5 1 0.000115712 0.000200419 -0.000081769 6 9 -0.000000000 0.000000000 -0.002821732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969789 RMS 0.001703057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17447 NET REACTION COORDINATE UP TO THIS POINT = 0.17447 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.845534 2 6 0 0.000000 -0.000000 0.046804 3 1 0 1.081525 -0.000000 -0.008250 4 1 0 -0.540763 0.936629 -0.008250 5 1 0 -0.540763 -0.936629 -0.008250 6 9 0 -0.000000 0.000000 1.817284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.892337 0.000000 3 H 2.131973 1.082926 0.000000 4 H 2.131973 1.082926 1.873257 0.000000 5 H 2.131973 1.082926 1.873257 1.873257 0.000000 6 F 3.662817 1.770480 2.121856 2.121856 2.121856 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 142.9016645 3.9102154 3.9102154 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0215420798 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.52D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000069 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.477543097 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17329161D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2149767793D-01 E2= -0.7929513290D-01 alpha-beta T2 = 0.1193113228D+00 E2= -0.4510609455D+00 beta-beta T2 = 0.2149767793D-01 E2= -0.7929513290D-01 ANorm= 0.1078103278D+01 E2 = -0.6096512113D+00 EUMP2 = -0.23908719430811D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.48D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.72D-03 Max=2.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.55D-04 Max=8.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=1.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.69D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.00D-05 Max=1.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.90D-06 Max=6.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.08D-07 Max=9.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-07 Max=1.03D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.07D-10 Max=3.09D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.67D-11 Max=6.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 -0.005795949 2 6 -0.000000000 0.000000000 0.011638669 3 1 -0.000469207 0.000000000 -0.000141551 4 1 0.000234603 -0.000406345 -0.000141551 5 1 0.000234603 0.000406345 -0.000141551 6 9 0.000000000 -0.000000000 -0.005418067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011638669 RMS 0.003326056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17437 NET REACTION COORDINATE UP TO THIS POINT = 0.34884 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.852875 2 6 0 -0.000000 -0.000000 0.070175 3 1 0 1.080042 0.000000 -0.012048 4 1 0 -0.540021 0.935344 -0.012048 5 1 0 -0.540021 -0.935344 -0.012048 6 9 0 -0.000000 0.000000 1.810467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.923050 0.000000 3 H 2.134276 1.083167 0.000000 4 H 2.134276 1.083167 1.870688 0.000000 5 H 2.134276 1.083167 1.870688 1.870688 0.000000 6 F 3.663342 1.740292 2.118502 2.118502 2.118502 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 143.2945094 3.9079706 3.9079706 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0612929149 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.49D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000099 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.478677281 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16486736D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2144647334D-01 E2= -0.7923161944D-01 alpha-beta T2 = 0.1191214202D+00 E2= -0.4508763314D+00 beta-beta T2 = 0.2144647334D-01 E2= -0.7923161944D-01 ANorm= 0.1077967702D+01 E2 = -0.6093395702D+00 EUMP2 = -0.23908801685147D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565593. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.40D-03 Max=1.38D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.69D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.35D-04 Max=8.35D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.25D-05 Max=4.63D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=7.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.96D-07 Max=8.89D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-07 Max=9.80D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.12D-09 Max=3.10D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.57D-10 Max=3.30D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.66D-11 Max=7.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.008554569 2 6 0.000000000 -0.000000000 0.016797127 3 1 -0.000506564 -0.000000000 -0.000190343 4 1 0.000253282 -0.000438697 -0.000190343 5 1 0.000253282 0.000438697 -0.000190343 6 9 0.000000000 0.000000000 -0.007671528 ------------------------------------------------------------------- Cartesian Forces: Max 0.016797127 RMS 0.004801938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17434 NET REACTION COORDINATE UP TO THIS POINT = 0.52319 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.860396 2 6 0 0.000000 -0.000000 0.093529 3 1 0 1.077998 -0.000000 -0.015542 4 1 0 -0.538999 0.933573 -0.015542 5 1 0 -0.538999 -0.933573 -0.015542 6 9 0 0.000000 0.000000 1.803793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.953925 0.000000 3 H 2.136718 1.083501 0.000000 4 H 2.136718 1.083501 1.867147 0.000000 5 H 2.136718 1.083501 1.867147 1.867147 0.000000 6 F 3.664189 1.710264 2.114724 2.114724 2.114724 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 143.8385201 3.9045966 3.9045966 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.1153861146 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.46D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 -0.000000 0.000132 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.480205718 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.15661563D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2137779396D-01 E2= -0.7914648492D-01 alpha-beta T2 = 0.1188609223D+00 E2= -0.4506183719D+00 beta-beta T2 = 0.2137779396D-01 E2= -0.7914648492D-01 ANorm= 0.1077783146D+01 E2 = -0.6089113417D+00 EUMP2 = -0.23908911705970D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565555. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.29D-03 Max=1.25D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.08D-04 Max=7.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=1.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=4.59D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-05 Max=2.02D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-06 Max=7.23D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.73D-07 Max=8.44D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-07 Max=9.91D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.10D-08 Max=2.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.13D-09 Max=3.30D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.92D-10 Max=3.36D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.09D-10 Max=9.79D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.72D-11 Max=1.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.011096788 2 6 -0.000000000 -0.000000000 0.021189373 3 1 -0.000550079 -0.000000000 -0.000206079 4 1 0.000275040 -0.000476383 -0.000206079 5 1 0.000275040 0.000476383 -0.000206079 6 9 0.000000000 0.000000000 -0.009474348 ------------------------------------------------------------------- Cartesian Forces: Max 0.021189373 RMS 0.006068711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 0.69757 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.868135 2 6 0 -0.000000 -0.000000 0.116850 3 1 0 1.075435 -0.000000 -0.018564 4 1 0 -0.537717 0.931354 -0.018564 5 1 0 -0.537717 -0.931354 -0.018564 6 9 0 0.000000 0.000000 1.797283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.984986 0.000000 3 H 2.139504 1.083927 0.000000 4 H 2.139504 1.083927 1.862708 0.000000 5 H 2.139504 1.083927 1.862708 1.862708 0.000000 6 F 3.665418 1.680433 2.110417 2.110417 2.110417 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 144.5248842 3.8999649 3.8999649 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.1828835152 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.41D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 0.000183 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.482070911 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.14804421D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2129425777D-01 E2= -0.7904311479D-01 alpha-beta T2 = 0.1185350593D+00 E2= -0.4502884676D+00 beta-beta T2 = 0.2129425777D-01 E2= -0.7904311479D-01 ANorm= 0.1077554442D+01 E2 = -0.6083746972D+00 EUMP2 = -0.23909044560860D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565517. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.16D-03 Max=1.14D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.76D-04 Max=6.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.35D-05 Max=4.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.82D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=6.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.38D-07 Max=8.00D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-07 Max=9.56D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-08 Max=2.18D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-09 Max=3.45D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.08D-10 Max=3.32D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.12D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.68D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.013337067 2 6 -0.000000000 0.000000000 0.024599868 3 1 -0.000594489 -0.000000000 -0.000190370 4 1 0.000297245 -0.000514843 -0.000190370 5 1 0.000297245 0.000514843 -0.000190370 6 9 -0.000000000 0.000000000 -0.010691691 ------------------------------------------------------------------- Cartesian Forces: Max 0.024599868 RMS 0.007065220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17440 NET REACTION COORDINATE UP TO THIS POINT = 0.87197 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.876155 2 6 0 -0.000000 -0.000000 0.140121 3 1 0 1.072399 -0.000000 -0.020998 4 1 0 -0.536200 0.928725 -0.020998 5 1 0 -0.536200 -0.928725 -0.020998 6 9 0 -0.000000 0.000000 1.790992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.016277 0.000000 3 H 2.142813 1.084435 0.000000 4 H 2.142813 1.084435 1.857450 0.000000 5 H 2.142813 1.084435 1.857450 1.857450 0.000000 6 F 3.667148 1.650871 2.105552 2.105552 2.105552 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 145.3442086 3.8938393 3.8938393 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.2620770067 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.35D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000246 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.484202368 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.14913094D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2119880206D-01 E2= -0.7892518693D-01 alpha-beta T2 = 0.1181507178D+00 E2= -0.4498892443D+00 beta-beta T2 = 0.2119880206D-01 E2= -0.7892518693D-01 ANorm= 0.1077287483D+01 E2 = -0.6077396181D+00 EUMP2 = -0.23909194198662D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565498. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.01D-03 Max=1.12D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.52D-03 Max=2.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.42D-04 Max=5.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.43D-05 Max=4.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.01D-06 Max=5.81D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.95D-07 Max=7.56D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-07 Max=8.80D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.82D-09 Max=3.51D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-10 Max=2.84D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-10 Max=1.08D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.57D-11 Max=1.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 -0.000000000 -0.015212854 2 6 0.000000000 -0.000000000 0.026841375 3 1 -0.000630279 -0.000000000 -0.000142415 4 1 0.000315139 -0.000545837 -0.000142415 5 1 0.000315139 0.000545837 -0.000142415 6 9 -0.000000000 -0.000000000 -0.011201275 ------------------------------------------------------------------- Cartesian Forces: Max 0.026841375 RMS 0.007740986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17441 NET REACTION COORDINATE UP TO THIS POINT = 1.04638 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.884549 2 6 0 0.000000 -0.000000 0.163315 3 1 0 1.068947 -0.000000 -0.022727 4 1 0 -0.534474 0.925735 -0.022727 5 1 0 -0.534474 -0.925735 -0.022727 6 9 0 -0.000000 0.000000 1.785010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.047864 0.000000 3 H 2.146865 1.085016 0.000000 4 H 2.146865 1.085016 1.851471 0.000000 5 H 2.146865 1.085016 1.851471 1.851471 0.000000 6 F 3.669559 1.621695 2.100133 2.100133 2.100133 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 146.2845334 3.8858523 3.8858523 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.3501937718 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.29D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.000322 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.486518298 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.15775207D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2109453457D-01 E2= -0.7879643672D-01 alpha-beta T2 = 0.1177167706D+00 E2= -0.4494253755D+00 beta-beta T2 = 0.2109453457D-01 E2= -0.7879643672D-01 ANorm= 0.1076989248D+01 E2 = -0.6070182490D+00 EUMP2 = -0.23909353654707D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565460. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.85D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.07D-04 Max=4.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.48D-05 Max=4.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=1.90D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.70D-06 Max=5.02D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-07 Max=7.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-07 Max=7.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-08 Max=1.66D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=3.36D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.67D-10 Max=3.47D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.66D-11 Max=8.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.016676818 2 6 -0.000000000 0.000000000 0.027762025 3 1 -0.000646654 -0.000000000 -0.000065429 4 1 0.000323327 -0.000560018 -0.000065429 5 1 0.000323327 0.000560018 -0.000065429 6 9 0.000000000 0.000000000 -0.010888920 ------------------------------------------------------------------- Cartesian Forces: Max 0.027762025 RMS 0.008057716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.22079 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.893452 2 6 0 0.000000 -0.000000 0.186386 3 1 0 1.065149 -0.000000 -0.023622 4 1 0 -0.532574 0.922446 -0.023622 5 1 0 -0.532574 -0.922446 -0.023622 6 9 0 0.000000 0.000000 1.779484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.079838 0.000000 3 H 2.151931 1.085654 0.000000 4 H 2.151931 1.085654 1.844892 0.000000 5 H 2.151931 1.085654 1.844892 1.844892 0.000000 6 F 3.672935 1.593098 2.094214 2.094214 2.094214 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 147.3296519 3.8754392 3.8754392 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.4427039738 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.22D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000411 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12564011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.488927481 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16417496D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2098469759D-01 E2= -0.7866052660D-01 alpha-beta T2 = 0.1172447508D+00 E2= -0.4489047187D+00 beta-beta T2 = 0.2098469759D-01 E2= -0.7866052660D-01 ANorm= 0.1076668076D+01 E2 = -0.6062257719D+00 EUMP2 = -0.23909515325305D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565403. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.70D-03 Max=1.06D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.39D-03 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-04 Max=4.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-04 Max=1.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.44D-05 Max=4.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=1.61D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.39D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.93D-07 Max=6.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=7.38D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=1.30D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-09 Max=2.85D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.05D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.89D-11 Max=6.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.017694124 2 6 -0.000000000 -0.000000000 0.027254776 3 1 -0.000633633 0.000000000 0.000033632 4 1 0.000316816 -0.000548742 0.000033632 5 1 0.000316816 0.000548742 0.000033632 6 9 -0.000000000 0.000000000 -0.009661550 ------------------------------------------------------------------- Cartesian Forces: Max 0.027254776 RMS 0.007994645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.39521 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.903069 2 6 0 0.000000 -0.000000 0.209242 3 1 0 1.061097 -0.000000 -0.023541 4 1 0 -0.530549 0.918937 -0.023541 5 1 0 -0.530549 -0.918937 -0.023541 6 9 0 -0.000000 0.000000 1.774651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.112311 0.000000 3 H 2.158368 1.086331 0.000000 4 H 2.158368 1.086331 1.837874 0.000000 5 H 2.158368 1.086331 1.837874 1.837874 0.000000 6 F 3.677720 1.565410 2.087923 2.087923 2.087923 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 148.4569511 3.8617319 3.8617319 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.5321351989 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.14D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 0.000513 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563916. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.491331698 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16696744D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2087279394D-01 E2= -0.7852108205D-01 alpha-beta T2 = 0.1167499963D+00 E2= -0.4483399911D+00 beta-beta T2 = 0.2087279394D-01 E2= -0.7852108205D-01 ANorm= 0.1076334327D+01 E2 = -0.6053821552D+00 EUMP2 = -0.23909671385359D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565441. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.55D-03 Max=1.00D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=4.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=4.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-05 Max=1.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.44D-07 Max=6.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.17D-08 Max=6.75D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=1.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-10 Max=3.21D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-11 Max=5.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 -0.018237530 2 6 0.000000000 -0.000000000 0.025281889 3 1 -0.000581986 -0.000000000 0.000144103 4 1 0.000290993 -0.000504015 0.000144103 5 1 0.000290993 0.000504015 0.000144103 6 9 -0.000000000 0.000000000 -0.007476668 ------------------------------------------------------------------- Cartesian Forces: Max 0.025281889 RMS 0.007559984 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= -0.0001330713 Current lowest Hessian eigenvalue = 0.0014065840 Pt 34 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17442 NET REACTION COORDINATE UP TO THIS POINT = 1.56963 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.913700 2 6 0 0.000000 -0.000000 0.231691 3 1 0 1.056921 -0.000000 -0.022320 4 1 0 -0.528460 0.915320 -0.022320 5 1 0 -0.528460 -0.915320 -0.022320 6 9 0 -0.000000 0.000000 1.770909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.145391 0.000000 3 H 2.166656 1.087016 0.000000 4 H 2.166656 1.087016 1.830640 0.000000 5 H 2.166656 1.087016 1.830640 1.830640 0.000000 6 F 3.684609 1.539218 2.081526 2.081526 2.081526 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 149.6325202 3.8434056 3.8434056 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6059757339 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.06D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.000629 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.493628962 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16972790D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2076301379D-01 E2= -0.7838203796D-01 alpha-beta T2 = 0.1162541487D+00 E2= -0.4477520868D+00 beta-beta T2 = 0.2076301379D-01 E2= -0.7838203796D-01 ANorm= 0.1076001941D+01 E2 = -0.6045161627D+00 EUMP2 = -0.23909814512502D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565498. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.41D-03 Max=9.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-03 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.18D-04 Max=3.95D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=4.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.70D-05 Max=1.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.79D-06 Max=3.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.35D-08 Max=6.46D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.90D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.39D-09 Max=1.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.59D-10 Max=2.02D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.86D-11 Max=3.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 -0.018281602 2 6 -0.000000000 0.000000000 0.021932640 3 1 -0.000484028 -0.000000000 0.000252092 4 1 0.000242014 -0.000419181 0.000252092 5 1 0.000242014 0.000419181 0.000252092 6 9 -0.000000000 0.000000000 -0.004407314 ------------------------------------------------------------------- Cartesian Forces: Max 0.021932640 RMS 0.006813286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17441 NET REACTION COORDINATE UP TO THIS POINT = 1.74405 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -1.925745 2 6 0 0.000000 -0.000000 0.253315 3 1 0 1.052816 -0.000000 -0.019792 4 1 0 -0.526408 0.911765 -0.019792 5 1 0 -0.526408 -0.911765 -0.019792 6 9 0 -0.000000 0.000000 1.768893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.179060 0.000000 3 H 2.177401 1.087662 0.000000 4 H 2.177401 1.087662 1.823531 0.000000 5 H 2.177401 1.087662 1.823531 1.823531 0.000000 6 F 3.694637 1.515578 2.075528 2.075528 2.075528 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 150.8015756 3.8185633 3.8185633 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6436435511 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.99D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000755 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.495718608 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17165731D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2066109609D-01 E2= -0.7824849042D-01 alpha-beta T2 = 0.1157897301D+00 E2= -0.4471762161D+00 beta-beta T2 = 0.2066109609D-01 E2= -0.7824849042D-01 ANorm= 0.1075691369D+01 E2 = -0.6036731969D+00 EUMP2 = -0.23909939180524D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.29D-03 Max=9.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.22D-03 Max=2.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.99D-04 Max=3.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.65D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.53D-06 Max=3.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-07 Max=5.19D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-08 Max=6.72D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-09 Max=9.69D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-09 Max=1.03D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.03D-10 Max=3.05D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.82D-11 Max=4.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.017801342 2 6 0.000000000 -0.000000000 0.017546477 3 1 -0.000335381 0.000000000 0.000341582 4 1 0.000167691 -0.000290449 0.000341582 5 1 0.000167691 0.000290449 0.000341582 6 9 0.000000000 0.000000000 -0.000769881 ------------------------------------------------------------------- Cartesian Forces: Max 0.017801342 RMS 0.005897489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 1.91842 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.939569 2 6 0 0.000000 -0.000000 0.273277 3 1 0 1.049088 -0.000000 -0.015860 4 1 0 -0.524544 0.908536 -0.015860 5 1 0 -0.524544 -0.908536 -0.015860 6 9 0 -0.000000 0.000000 1.769482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.212846 0.000000 3 H 2.191174 1.088203 0.000000 4 H 2.191174 1.088203 1.817073 0.000000 5 H 2.191174 1.088203 1.817073 1.817073 0.000000 6 F 3.709051 1.496205 2.070756 2.070756 2.070756 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 151.8753615 3.7851387 3.7851387 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.6158212429 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.93D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 -0.000000 0.000872 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.497511582 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17176440D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2057516441D-01 E2= -0.7812785482D-01 alpha-beta T2 = 0.1154040979D+00 E2= -0.4466684239D+00 beta-beta T2 = 0.2057516441D-01 E2= -0.7812785482D-01 ANorm= 0.1075432205D+01 E2 = -0.6029241335D+00 EUMP2 = -0.23910043571573D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565555. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.19D-03 Max=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-03 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.29D-05 Max=4.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-05 Max=1.02D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.37D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.30D-08 Max=6.41D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.59D-09 Max=8.47D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.43D-09 Max=1.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-10 Max=2.99D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.50D-11 Max=3.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.016794180 2 6 -0.000000000 0.000000000 0.012890966 3 1 -0.000140882 0.000000000 0.000396597 4 1 0.000070441 -0.000122007 0.000396597 5 1 0.000070441 0.000122007 0.000396597 6 9 -0.000000000 -0.000000000 0.002713422 ------------------------------------------------------------------- Cartesian Forces: Max 0.016794180 RMS 0.005033861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17431 NET REACTION COORDINATE UP TO THIS POINT = 2.09273 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.955082 2 6 0 0.000000 -0.000000 0.290459 3 1 0 1.046116 -0.000000 -0.010633 4 1 0 -0.523058 0.905963 -0.010633 5 1 0 -0.523058 -0.905963 -0.010633 6 9 0 -0.000000 0.000000 1.773311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.245541 0.000000 3 H 2.207995 1.088585 0.000000 4 H 2.207995 1.088585 1.811927 0.000000 5 H 2.207995 1.088585 1.811927 1.811927 0.000000 6 F 3.728393 1.482851 2.068047 2.068047 2.068047 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 152.7392995 3.7427563 3.7427563 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.4986183790 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.89D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 0.000000 0.000953 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563878. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.498957010 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17469203D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2051332654D-01 E2= -0.7802842689D-01 alpha-beta T2 = 0.1151450959D+00 E2= -0.4462913214D+00 beta-beta T2 = 0.2051332654D-01 E2= -0.7802842689D-01 ANorm= 0.1075254272D+01 E2 = -0.6023481752D+00 EUMP2 = -0.23910130518527D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565536. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.12D-03 Max=9.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.98D-05 Max=3.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=9.61D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=2.94D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.14D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.94D-08 Max=5.77D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=9.48D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-10 Max=2.50D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-11 Max=3.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.015348193 2 6 0.000000000 0.000000000 0.009066166 3 1 0.000065942 0.000000000 0.000404534 4 1 -0.000032971 0.000057108 0.000404534 5 1 -0.000032971 -0.000057108 0.000404534 6 9 0.000000000 -0.000000000 0.005068425 ------------------------------------------------------------------- Cartesian Forces: Max 0.015348193 RMS 0.004371342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17425 NET REACTION COORDINATE UP TO THIS POINT = 2.26698 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.971567 2 6 0 -0.000000 -0.000000 0.304579 3 1 0 1.044122 -0.000000 -0.004427 4 1 0 -0.522061 0.904237 -0.004427 5 1 0 -0.522061 -0.904237 -0.004427 6 9 0 0.000000 0.000000 1.779889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.276146 0.000000 3 H 2.227068 1.088888 0.000000 4 H 2.227068 1.088888 1.808473 0.000000 5 H 2.227068 1.088888 1.808473 1.808473 0.000000 6 F 3.751456 1.475310 2.067359 2.067359 2.067359 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.3232403 3.6943823 3.6943823 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.3014654830 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.87D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.000993 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.500083205 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17503686D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047572377D-01 E2= -0.7795190167D-01 alpha-beta T2 = 0.1150171206D+00 E2= -0.4460600822D+00 beta-beta T2 = 0.2047572377D-01 E2= -0.7795190167D-01 ANorm= 0.1075159787D+01 E2 = -0.6019638855D+00 EUMP2 = -0.23910204709078D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565479. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.08D-03 Max=9.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-03 Max=1.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=3.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.75D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=8.82D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=2.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.94D-07 Max=3.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.63D-08 Max=5.07D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.36D-09 Max=9.82D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.63D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.61D-11 Max=3.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 0.000000000 -0.013670837 2 6 -0.000000000 0.000000000 0.006634306 3 1 0.000195716 -0.000000000 0.000369279 4 1 -0.000097858 0.000169495 0.000369279 5 1 -0.000097858 -0.000169495 0.000369279 6 9 -0.000000000 0.000000000 0.005928695 ------------------------------------------------------------------- Cartesian Forces: Max 0.013670837 RMS 0.003848371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17428 NET REACTION COORDINATE UP TO THIS POINT = 2.44126 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.988376 2 6 0 -0.000000 -0.000000 0.316697 3 1 0 1.042948 -0.000000 0.002438 4 1 0 -0.521474 0.903219 0.002438 5 1 0 -0.521474 -0.903219 0.002438 6 9 0 -0.000000 0.000000 1.787952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.305073 0.000000 3 H 2.247461 1.089265 0.000000 4 H 2.247461 1.089265 1.806438 0.000000 5 H 2.247461 1.089265 1.806438 1.806438 0.000000 6 F 3.776328 1.471255 2.067801 2.067801 2.067801 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.6688036 3.6438320 3.6438320 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 66.0603056692 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.86D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.001021 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563764. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.500980374 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0011 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17089604D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045360754D-01 E2= -0.7789122996D-01 alpha-beta T2 = 0.1149746466D+00 E2= -0.4459279416D+00 beta-beta T2 = 0.2045360754D-01 E2= -0.7789122996D-01 ANorm= 0.1075119464D+01 E2 = -0.6017104015D+00 EUMP2 = -0.23910269077546D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565365. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.06D-03 Max=9.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-03 Max=1.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-04 Max=3.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-05 Max=3.16D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-05 Max=9.16D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-07 Max=3.59D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.33D-08 Max=4.69D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.06D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.38D-10 Max=1.72D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.24D-11 Max=2.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.011963466 2 6 0.000000000 -0.000000000 0.005173405 3 1 0.000178003 0.000000000 0.000318317 4 1 -0.000089002 0.000154155 0.000318317 5 1 -0.000089002 -0.000154155 0.000318317 6 9 0.000000000 -0.000000000 0.005835110 ------------------------------------------------------------------- Cartesian Forces: Max 0.011963466 RMS 0.003369274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17435 NET REACTION COORDINATE UP TO THIS POINT = 2.61561 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -2.005274 2 6 0 -0.000000 -0.000000 0.327859 3 1 0 1.042183 0.000000 0.009686 4 1 0 -0.521092 0.902557 0.009686 5 1 0 -0.521092 -0.902557 0.009686 6 9 0 0.000000 0.000000 1.796647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.333133 0.000000 3 H 2.268527 1.089669 0.000000 4 H 2.268527 1.089669 1.805114 0.000000 5 H 2.268527 1.089669 1.805114 1.805114 0.000000 6 F 3.801921 1.468788 2.068664 2.068664 2.068664 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 153.8943411 3.5930961 3.5930961 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.8029136850 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.87D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.001042 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.501725266 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17528225D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043898024D-01 E2= -0.7783946921D-01 alpha-beta T2 = 0.1149713679D+00 E2= -0.4458439753D+00 beta-beta T2 = 0.2043898024D-01 E2= -0.7783946921D-01 ANorm= 0.1075104334D+01 E2 = -0.6015229137D+00 EUMP2 = -0.23910324817935D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565365. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.04D-03 Max=9.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.40D-05 Max=2.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-05 Max=9.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.73D-06 Max=2.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-07 Max=3.33D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.06D-08 Max=4.69D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.73D-09 Max=9.64D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-09 Max=1.16D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.13D-10 Max=1.41D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.89D-11 Max=2.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.010327616 2 6 -0.000000000 0.000000000 0.004197024 3 1 0.000096591 -0.000000000 0.000266303 4 1 -0.000048296 0.000083651 0.000266303 5 1 -0.000048296 -0.000083651 0.000266303 6 9 -0.000000000 0.000000000 0.005331682 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327616 RMS 0.002914926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17440 NET REACTION COORDINATE UP TO THIS POINT = 2.79000 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -2.022200 2 6 0 0.000000 -0.000000 0.338580 3 1 0 1.041539 -0.000000 0.017072 4 1 0 -0.520769 0.901999 0.017072 5 1 0 -0.520769 -0.901999 0.017072 6 9 0 -0.000000 0.000000 1.805626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.360780 0.000000 3 H 2.289855 1.090032 0.000000 4 H 2.289855 1.090032 1.803998 0.000000 5 H 2.289855 1.090032 1.803998 1.803998 0.000000 6 F 3.827826 1.467046 2.069717 2.069717 2.069717 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 154.0848267 3.5428720 3.5428720 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.5417407839 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.88D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.001047 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.502356620 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17404077D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042807574D-01 E2= -0.7779338581D-01 alpha-beta T2 = 0.1149842495D+00 E2= -0.4457826216D+00 beta-beta T2 = 0.2042807574D-01 E2= -0.7779338581D-01 ANorm= 0.1075100182D+01 E2 = -0.6013693932D+00 EUMP2 = -0.23910372601328D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565346. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.03D-03 Max=9.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=2.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=3.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-05 Max=9.53D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.82D-08 Max=4.62D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.39D-09 Max=9.44D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.86D-10 Max=1.21D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.52D-11 Max=2.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.008800414 2 6 0.000000000 -0.000000000 0.003458276 3 1 0.000031197 0.000000000 0.000229563 4 1 -0.000015599 0.000027018 0.000229562 5 1 -0.000015599 -0.000027018 0.000229563 6 9 0.000000000 -0.000000000 0.004653450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800414 RMS 0.002485766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17443 NET REACTION COORDINATE UP TO THIS POINT = 2.96443 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -2.039137 2 6 0 -0.000000 0.000000 0.349108 3 1 0 1.040911 0.000000 0.024674 4 1 0 -0.520456 0.901456 0.024674 5 1 0 -0.520456 -0.901456 0.024674 6 9 0 0.000000 -0.000000 1.814702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.388245 0.000000 3 H 2.311453 1.090300 0.000000 4 H 2.311453 1.090300 1.802911 0.000000 5 H 2.311453 1.090300 1.802911 1.802911 0.000000 6 F 3.853839 1.465594 2.070675 2.070675 2.070675 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 154.2706595 3.4934751 3.4934751 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.2831372127 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.89D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.001067 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563529. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.502899769 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0012 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17414007D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041872314D-01 E2= -0.7775079607D-01 alpha-beta T2 = 0.1150001055D+00 E2= -0.4457288311D+00 beta-beta T2 = 0.2041872314D-01 E2= -0.7775079607D-01 ANorm= 0.1075098857D+01 E2 = -0.6012304232D+00 EUMP2 = -0.23910413019253D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565327. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.02D-03 Max=9.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=9.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.49D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.34D-07 Max=2.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.60D-08 Max=4.53D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.04D-09 Max=9.23D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-09 Max=1.01D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.09D-11 Max=2.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.007384698 2 6 -0.000000000 0.000000000 0.002861239 3 1 0.000023688 -0.000000000 0.000186789 4 1 -0.000011844 0.000020514 0.000186789 5 1 -0.000011844 -0.000020514 0.000186789 6 9 -0.000000000 0.000000000 0.003963093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007384698 RMS 0.002088765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.13887 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -2.056079 2 6 0 0.000000 -0.000000 0.359514 3 1 0 1.040339 -0.000000 0.032300 4 1 0 -0.520170 0.900960 0.032300 5 1 0 -0.520170 -0.900960 0.032300 6 9 0 -0.000000 0.000000 1.823858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.415593 0.000000 3 H 2.333159 1.090585 0.000000 4 H 2.333159 1.090585 1.801920 0.000000 5 H 2.333159 1.090585 1.801920 1.801920 0.000000 6 F 3.879936 1.464344 2.071711 2.071711 2.071711 6 6 F 0.000000 Symmetry turned off by external request. Stoichiometry CH3F2(1-) Framework group C3V[C3(FCF),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Rotational constants (GHZ): 154.4403726 3.4449207 3.4449207 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 65.0267719191 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.90D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.001066 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563510. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.503356880 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17380177D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041110430D-01 E2= -0.7771188290D-01 alpha-beta T2 = 0.1150223158D+00 E2= -0.4456856692D+00 beta-beta T2 = 0.2041110430D-01 E2= -0.7771188290D-01 ANorm= 0.1075102100D+01 E2 = -0.6011094350D+00 EUMP2 = -0.23910446631464D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.01D-03 Max=9.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=3.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-05 Max=9.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-06 Max=2.18D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-08 Max=4.42D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-09 Max=9.04D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.83D-10 Max=9.63D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-10 Max=9.09D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.53D-11 Max=1.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.006083420 2 6 0.000000001 -0.000000001 0.002299519 3 1 0.000007427 0.000000000 0.000177510 4 1 -0.000003714 0.000006433 0.000177510 5 1 -0.000003714 -0.000006432 0.000177510 6 9 0.000000000 -0.000000000 0.003251371 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083420 RMS 0.001715321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.31332 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -2.073026 2 6 0 -0.000000 0.000000 0.369849 3 1 0 1.039811 0.000000 0.040493 4 1 0 -0.519905 0.900503 0.040493 5 1 0 -0.519905 -0.900503 0.040493 6 9 0 0.000000 -0.000000 1.832974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.442876 0.000000 3 H 2.355456 1.090725 0.000000 4 H 2.355456 1.090725 1.801005 0.000000 5 H 2.355456 1.090725 1.801005 1.801005 0.000000 6 F 3.906000 1.463124 2.072243 2.072243 2.072243 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.5973738 3.3973673 3.3973673 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.7767779389 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.91D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.001127 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563510. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.503753313 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.17047325D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040329657D-01 E2= -0.7767418019D-01 alpha-beta T2 = 0.1150376684D+00 E2= -0.4456381068D+00 beta-beta T2 = 0.2040329657D-01 E2= -0.7767418019D-01 ANorm= 0.1075101977D+01 E2 = -0.6009864672D+00 EUMP2 = -0.23910473977968D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565175. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.00D-03 Max=9.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=3.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.91D-06 Max=9.23D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.09D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.22D-08 Max=4.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.36D-09 Max=8.87D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-10 Max=9.26D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-10 Max=8.10D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.82D-11 Max=1.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.004877367 2 6 -0.000000002 0.000000001 0.001883825 3 1 0.000064036 -0.000000000 0.000104700 4 1 -0.000032016 0.000055454 0.000104702 5 1 -0.000032017 -0.000055456 0.000104701 6 9 -0.000000000 0.000000000 0.002679440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877367 RMS 0.001385683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.48776 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -2.089973 2 6 0 0.000000 -0.000000 0.380055 3 1 0 1.039427 -0.000000 0.048067 4 1 0 -0.519714 0.900170 0.048067 5 1 0 -0.519714 -0.900170 0.048067 6 9 0 -0.000000 0.000000 1.842269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.470028 0.000000 3 H 2.377314 1.091157 0.000000 4 H 2.377314 1.091157 1.800340 0.000000 5 H 2.377314 1.091157 1.800340 1.800340 0.000000 6 F 3.932242 1.462214 2.073540 2.073540 2.073540 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.7115745 3.3504739 3.3504739 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.5238980123 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.93D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.001056 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504052644 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16942836D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039916487D-01 E2= -0.7764221299D-01 alpha-beta T2 = 0.1150758914D+00 E2= -0.4456185256D+00 beta-beta T2 = 0.2039916487D-01 E2= -0.7764221299D-01 ANorm= 0.1075115911D+01 E2 = -0.6009029516D+00 EUMP2 = -0.23910495559541D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565061. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.00D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-04 Max=3.65D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-05 Max=2.36D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.54D-06 Max=8.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=2.17D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.07D-08 Max=4.27D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.03D-09 Max=8.76D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.08D-10 Max=8.97D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-10 Max=7.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.17D-11 Max=6.76D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.003788914 2 6 0.000000005 -0.000000003 0.001318224 3 1 -0.000045230 0.000000000 0.000184434 4 1 0.000022611 -0.000039164 0.000184429 5 1 0.000022613 0.000039168 0.000184431 6 9 0.000000001 -0.000000001 0.001917396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788914 RMS 0.001050877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 3.66220 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -2.106914 2 6 0 -0.000000 0.000000 0.390392 3 1 0 1.038965 0.000000 0.057965 4 1 0 -0.519482 0.899770 0.057965 5 1 0 -0.519482 -0.899770 0.057965 6 9 0 0.000000 -0.000000 1.851105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.497305 0.000000 3 H 2.401280 1.090851 0.000000 4 H 2.401280 1.090851 1.799539 0.000000 5 H 2.401280 1.090851 1.799539 1.799539 0.000000 6 F 3.958019 1.460713 2.072389 2.072390 2.072390 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8493185 3.3051584 3.3051584 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.2933107549 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.94D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.001314 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504370049 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.16843869D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2038818160D-01 E2= -0.7760352413D-01 alpha-beta T2 = 0.1150594001D+00 E2= -0.4455410967D+00 beta-beta T2 = 0.2038818160D-01 E2= -0.7760352413D-01 ANorm= 0.1075098025D+01 E2 = -0.6007481450D+00 EUMP2 = -0.23910511819352D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12565029. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-04 Max=3.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.81D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.18D-06 Max=8.42D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.94D-06 Max=2.23D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.92D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.66D-09 Max=8.21D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.76D-10 Max=8.28D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-10 Max=7.87D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.19D-11 Max=7.42D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.002756928 2 6 -0.000000013 0.000000008 0.001260699 3 1 0.000234706 -0.000000001 -0.000120049 4 1 -0.000117342 0.000203244 -0.000120036 5 1 -0.000117347 -0.000203254 -0.000120043 6 9 -0.000000004 0.000000002 0.001856356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756928 RMS 0.000844740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 3.83658 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 -2.123762 2 6 0 0.000000 -0.000000 0.400038 3 1 0 1.038928 -0.000000 0.063009 4 1 0 -0.519464 0.899738 0.063009 5 1 0 -0.519464 -0.899738 0.063009 6 9 0 -0.000000 0.000000 1.861058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.523800 0.000000 3 H 2.421020 1.092227 0.000000 4 H 2.421020 1.092227 1.799476 0.000000 5 H 2.421020 1.092227 1.799476 1.799476 0.000000 6 F 3.984820 1.461019 2.076620 2.076619 2.076620 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8603254 3.2593434 3.2593434 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 64.0227249403 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.97D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000766 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504439123 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.18173280D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039610017D-01 E2= -0.7758805317D-01 alpha-beta T2 = 0.1151773998D+00 E2= -0.4456152302D+00 beta-beta T2 = 0.2039610017D-01 E2= -0.7758805317D-01 ANorm= 0.1075160267D+01 E2 = -0.6007913365D+00 EUMP2 = -0.23910523045999D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564953. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-04 Max=3.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=1.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-05 Max=2.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.91D-06 Max=7.86D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-06 Max=2.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.73D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.80D-08 Max=3.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.35D-09 Max=6.46D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.48D-10 Max=6.49D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.11D-10 Max=7.93D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.60D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 0.000000000 -0.000000000 -0.001894563 2 6 0.000000029 -0.000000018 0.000243525 3 1 -0.000396341 0.000000002 0.000468323 4 1 0.000198146 -0.000343202 0.000468291 5 1 0.000198157 0.000343224 0.000468308 6 9 0.000000009 -0.000000005 0.000246117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894563 RMS 0.000518459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17390 NET REACTION COORDINATE UP TO THIS POINT = 4.01048 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -2.139955 2 6 0 -0.000000 0.000000 0.411094 3 1 0 1.038139 0.000000 0.080965 4 1 0 -0.519070 0.899055 0.080964 5 1 0 -0.519070 -0.899055 0.080964 6 9 0 0.000000 -0.000000 1.867410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.551048 0.000000 3 H 2.451574 1.089366 0.000000 4 H 2.451574 1.089366 1.798109 0.000000 5 H 2.451574 1.089366 1.798109 1.798109 0.000000 6 F 4.007365 1.456316 2.066185 2.066185 2.066185 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 155.0957156 3.2204091 3.2204091 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.8892042737 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 6.96D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= -0.000000 0.000000 0.002214 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563021. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504933859 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0013 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.19057842D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2035573848D-01 E2= -0.7751962618D-01 alpha-beta T2 = 0.1149402645D+00 E2= -0.4452989832D+00 beta-beta T2 = 0.2035573848D-01 E2= -0.7751962618D-01 ANorm= 0.1075012438D+01 E2 = -0.6003382355D+00 EUMP2 = -0.23910527209410D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564858. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.97D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.11D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.48D-04 Max=3.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=2.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.56D-06 Max=7.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=2.16D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.58D-08 Max=3.22D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.84D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.93D-10 Max=6.77D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-10 Max=7.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-11 Max=1.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000001 0.000000000 -0.000987801 2 6 -0.000000073 0.000000045 0.001599286 3 1 0.001223129 -0.000000003 -0.001249385 4 1 -0.000611503 0.001059160 -0.001249306 5 1 -0.000611531 -0.001059215 -0.001249347 6 9 -0.000000021 0.000000013 0.003136554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136554 RMS 0.001119071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17103 NET REACTION COORDINATE UP TO THIS POINT = 4.18151 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 -2.154858 2 6 0 -0.000000 0.000000 0.418177 3 1 0 1.038948 0.000000 0.079578 4 1 0 -0.519474 0.899756 0.079578 5 1 0 -0.519474 -0.899756 0.079578 6 9 0 -0.000000 0.000000 1.878060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.573036 0.000000 3 H 2.464167 1.092732 0.000000 4 H 2.464167 1.092732 1.799511 0.000000 5 H 2.464167 1.092732 1.799511 1.799511 0.000000 6 F 4.032918 1.459883 2.077006 2.077006 2.077006 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8541992 3.1789578 3.1789578 Standard basis: Aug-CC-pVDZ (5D, 7F) 96 basis functions, 162 primitive gaussians, 102 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 63.5843447279 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 7.02D-04 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Initial guess from the checkpoint file: "IRC.chk" B after Tr= 0.000000 -0.000000 0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12563021. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -238.504674485 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0014 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 96 NBasis= 96 NAE= 14 NBE= 14 NFC= 3 NFV= 0 NROrb= 93 NOA= 11 NOB= 11 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.19167016D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 14 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039012870D-01 E2= -0.7753735140D-01 alpha-beta T2 = 0.1152383798D+00 E2= -0.4455828084D+00 beta-beta T2 = 0.2039012870D-01 E2= -0.7753735140D-01 ANorm= 0.1075183072D+01 E2 = -0.6006575112D+00 EUMP2 = -0.23910533199664D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12564858. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.99D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.48D-04 Max=3.80D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=1.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.49D-06 Max=7.09D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-06 Max=2.04D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.46D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.52D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.66D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.64D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-10 Max=8.90D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-11 Max=1.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 10002127 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 9 -0.000000000 0.000000000 -0.000406213 2 6 0.000000034 -0.000000021 -0.000067398 3 1 -0.000557577 -0.000000000 0.000369294 4 1 0.000278763 -0.000482831 0.000369268 5 1 0.000278776 0.000482854 0.000369282 6 9 0.000000004 -0.000000003 -0.000634233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634233 RMS 0.000326045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 4.33944 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -239.086514 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01882 -4.33944 2 -0.01876 -4.18151 3 -0.01872 -4.01048 4 -0.01860 -3.83658 5 -0.01844 -3.66220 6 -0.01823 -3.48776 7 -0.01795 -3.31332 8 -0.01762 -3.13887 9 -0.01721 -2.96443 10 -0.01673 -2.79000 11 -0.01618 -2.61561 12 -0.01553 -2.44126 13 -0.01479 -2.26698 14 -0.01392 -2.09273 15 -0.01288 -1.91842 16 -0.01163 -1.74405 17 -0.01020 -1.56963 18 -0.00864 -1.39521 19 -0.00702 -1.22079 20 -0.00543 -1.04638 21 -0.00393 -0.87197 22 -0.00260 -0.69757 23 -0.00150 -0.52319 24 -0.00068 -0.34884 25 -0.00017 -0.17447 26 0.00000 0.00000 27 -0.00017 0.17447 28 -0.00068 0.34884 29 -0.00150 0.52319 30 -0.00260 0.69757 31 -0.00393 0.87197 32 -0.00543 1.04638 33 -0.00702 1.22079 34 -0.00864 1.39521 35 -0.01020 1.56963 36 -0.01163 1.74405 37 -0.01288 1.91842 38 -0.01392 2.09273 39 -0.01479 2.26698 40 -0.01553 2.44126 41 -0.01618 2.61561 42 -0.01673 2.79000 43 -0.01721 2.96443 44 -0.01762 3.13887 45 -0.01795 3.31332 46 -0.01823 3.48776 47 -0.01844 3.66220 48 -0.01860 3.83658 49 -0.01872 4.01048 50 -0.01876 4.18148 51 -0.01882 4.33939 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 50 Total number of Hessian calculations: 0 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 9 0 0.000000 -0.000000 -2.154858 2 6 0 -0.000000 0.000000 0.418177 3 1 0 1.038948 0.000000 0.079578 4 1 0 -0.519474 0.899756 0.079578 5 1 0 -0.519474 -0.899756 0.079578 6 9 0 -0.000000 0.000000 1.878060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 2.573036 0.000000 3 H 2.464167 1.092732 0.000000 4 H 2.464167 1.092732 1.799511 0.000000 5 H 2.464167 1.092732 1.799511 1.799511 0.000000 6 F 4.032918 1.459883 2.077006 2.077006 2.077006 6 6 F 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 CH3F2(1-) Framework group C1[X(CH3F2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 154.8541992 3.1789578 3.1789578 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -26.11419 -25.87661 -11.13393 -1.39834 -1.11464 Alpha occ. eigenvalues -- -0.76622 -0.50537 -0.50537 -0.47879 -0.35737 Alpha occ. eigenvalues -- -0.35737 -0.21530 -0.21322 -0.21322 Alpha virt. eigenvalues -- 0.15944 0.17980 0.17980 0.24147 0.27552 Alpha virt. eigenvalues -- 0.27552 0.31639 0.39858 0.42914 0.42914 Alpha virt. eigenvalues -- 0.45508 0.45508 0.47998 0.48867 0.52421 Alpha virt. eigenvalues -- 0.52421 0.56702 0.59635 0.59635 0.64471 Alpha virt. eigenvalues -- 0.64471 0.64866 0.67557 0.68999 0.73999 Alpha virt. eigenvalues -- 0.76182 0.76182 0.85964 0.85964 0.86144 Alpha virt. eigenvalues -- 0.92831 0.92831 1.05050 1.13907 1.13907 Alpha virt. eigenvalues -- 1.21497 1.35925 1.46706 1.46706 1.62865 Alpha virt. eigenvalues -- 1.62865 1.73007 1.73007 1.75375 1.75375 Alpha virt. eigenvalues -- 1.85541 1.86991 1.86991 1.92589 1.95126 Alpha virt. eigenvalues -- 1.95126 2.03819 2.09246 2.09302 2.09302 Alpha virt. eigenvalues -- 2.11698 2.11698 2.17316 2.37258 2.40165 Alpha virt. eigenvalues -- 2.40165 2.43298 2.43298 2.49339 2.65098 Alpha virt. eigenvalues -- 2.84448 2.84448 2.92694 3.06863 3.06863 Alpha virt. eigenvalues -- 3.16226 3.62106 5.14441 5.14441 5.24792 Alpha virt. eigenvalues -- 5.24792 5.28330 5.29149 5.29149 5.37272 Alpha virt. eigenvalues -- 5.37272 5.47660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 10.016410 -0.054317 -0.005189 -0.005189 -0.005189 0.011495 2 C -0.054317 3.947310 0.425609 0.425609 0.425609 -0.020225 3 H -0.005189 0.425609 0.882067 -0.081155 -0.081155 -0.063113 4 H -0.005189 0.425609 -0.081155 0.882067 -0.081155 -0.063113 5 H -0.005189 0.425609 -0.081155 -0.081155 0.882067 -0.063113 6 F 0.011495 -0.020225 -0.063113 -0.063113 -0.063113 9.859268 Mulliken charges: 1 1 F -0.958021 2 C 0.850406 3 H -0.077062 4 H -0.077063 5 H -0.077062 6 F -0.661198 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.958021 2 C 0.619218 6 F -0.661198 APT charges: 1 1 F -0.963958 2 C 0.058762 3 H 0.119277 4 H 0.119277 5 H 0.119277 6 F -0.452635 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.963958 2 C 0.416593 6 F -0.452635 Electronic spatial extent (au): = 342.4966 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 6.4759 Tot= 6.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0078 YY= -19.0078 ZZ= -48.7669 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9197 YY= 9.9197 ZZ= -19.8394 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6780 YYY= 0.0000 ZZZ= 40.9423 XYY= -0.6780 XXY= 0.0000 XXZ= 2.4920 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.4920 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.6086 YYYY= -24.6086 ZZZZ= -460.1198 XXXY= -0.0000 XXXZ= -0.1559 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2029 XXZZ= -60.1297 YYZZ= -60.1297 XXYZ= -0.0000 YYXZ= 0.1559 ZZXY= -0.0000 N-N= 6.358434472789D+01 E-N=-7.038422134755D+02 KE= 2.381640610616D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 18.409 0.000 18.409 -0.000 0.000 20.268 This type of calculation cannot be archived. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 20 minutes 54.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 56.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 22 14:18:42 2023.