Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350783/Gau-14487.inp" -scrdir="/scratch/webmo-13362/350783/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- Trifluoroacetic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 F 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.49 B6 1.49 B7 1.49 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 180. D3 -60. D4 180. D5 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.49 estimate D2E/DX2 ! ! R3 R(1,7) 1.49 estimate D2E/DX2 ! ! R4 R(1,8) 1.49 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 120.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 9 0 0.702393 1.216580 -0.496667 7 9 0 -1.404785 0.000000 -0.496667 8 9 0 0.702393 -1.216580 -0.496667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 F 1.490000 2.474153 3.098639 4.068914 3.448905 7 F 1.490000 2.474153 3.882805 4.693684 2.691009 8 F 1.490000 2.474153 3.098639 4.068914 3.448905 6 7 8 6 F 0.000000 7 F 2.433160 0.000000 8 F 2.433160 2.433160 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080612 0.620262 0.000000 2 6 0 -0.241806 -0.885609 0.000000 3 8 0 0.871422 -1.890957 0.000000 4 1 0 0.651592 -2.917687 0.000000 5 8 0 -1.454986 -1.277807 0.000000 6 9 0 0.871422 0.958867 1.216580 7 9 0 -1.189057 1.400030 0.000000 8 9 0 0.871422 0.958867 -1.216580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1811767 2.1570559 1.8005463 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.3343762152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.080612 0.620262 0.000000 2 C 2 1.9255 1.100 -0.241806 -0.885609 0.000000 3 O 3 1.7500 1.100 0.871422 -1.890957 0.000000 4 H 4 1.4430 1.100 0.651592 -2.917687 0.000000 5 O 5 1.7500 1.100 -1.454986 -1.277807 0.000000 6 F 6 1.6820 1.100 0.871422 0.958867 1.216580 7 F 7 1.6820 1.100 -1.189057 1.400030 0.000000 8 F 8 1.6820 1.100 0.871422 0.958867 -1.216580 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 2.80D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 3409068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1020 259. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 779 706. Error on total polarization charges = 0.00102 SCF Done: E(RHF) = -524.239143927 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0061 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4542264084D-01 E2= -0.1615265219D+00 alpha-beta T2 = 0.2388049179D+00 E2= -0.8409451885D+00 beta-beta T2 = 0.4542264084D-01 E2= -0.1615265219D+00 ANorm= 0.1153104592D+01 E2 = -0.1163998232D+01 EUMP2 = -0.52540314215941D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. 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=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.54D-03 Max=4.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.76D-04 Max=1.72D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.75D-04 Max=9.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-04 Max=2.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-05 Max=7.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.57D-06 Max=3.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-06 Max=1.86D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.77D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-07 Max=1.70D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-08 Max=5.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.53D-09 Max=7.32D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.79D-10 Max=8.68D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-10 Max=2.04D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=4.55D-11 Max=5.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.37842 -26.37744 -26.37743 -20.64951 -20.63275 Alpha occ. eigenvalues -- -11.60193 -11.48536 -1.67372 -1.62074 -1.62024 Alpha occ. eigenvalues -- -1.43738 -1.35341 -1.05357 -0.86521 -0.79246 Alpha occ. eigenvalues -- -0.78869 -0.76909 -0.71632 -0.70979 -0.70118 Alpha occ. eigenvalues -- -0.67276 -0.67181 -0.67179 -0.66243 -0.61030 Alpha occ. eigenvalues -- -0.59919 -0.50798 -0.50460 Alpha virt. eigenvalues -- 0.06654 0.15651 0.21401 0.23245 0.29831 Alpha virt. eigenvalues -- 0.30910 0.44632 0.49461 0.68134 0.69478 Alpha virt. eigenvalues -- 0.70611 0.76813 0.79450 0.80058 0.82594 Alpha virt. eigenvalues -- 1.02535 1.07057 1.09609 1.14462 1.16447 Alpha virt. eigenvalues -- 1.22558 1.25016 1.30348 1.32488 1.37209 Alpha virt. eigenvalues -- 1.40853 1.49115 1.51672 1.58339 1.59043 Alpha virt. eigenvalues -- 1.61389 1.62224 1.63670 1.64116 1.64312 Alpha virt. eigenvalues -- 1.70847 1.80465 1.83303 1.88454 1.91270 Alpha virt. eigenvalues -- 1.92929 1.98425 2.02028 2.06326 2.08348 Alpha virt. eigenvalues -- 2.08920 2.11045 2.11183 2.12560 2.13440 Alpha virt. eigenvalues -- 2.14704 2.16286 2.16494 2.19538 2.24436 Alpha virt. eigenvalues -- 2.30419 2.35132 2.37516 2.52237 2.53942 Alpha virt. eigenvalues -- 2.66007 2.73684 2.75888 2.80530 2.86899 Alpha virt. eigenvalues -- 2.90719 3.01058 3.17936 3.24467 3.27647 Alpha virt. eigenvalues -- 3.28208 3.34265 4.08611 4.25606 4.43492 Alpha virt. eigenvalues -- 4.44640 4.71863 4.86228 5.19920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.905053 0.327270 -0.040009 0.001640 -0.044734 0.239818 2 C 0.327270 4.214355 0.271592 -0.006627 0.509804 -0.021516 3 O -0.040009 0.271592 8.366685 0.233659 -0.059619 0.000616 4 H 0.001640 -0.006627 0.233659 0.236757 0.002232 -0.000030 5 O -0.044734 0.509804 -0.059619 0.002232 8.112485 0.000304 6 F 0.239818 -0.021516 0.000616 -0.000030 0.000304 9.181604 7 F 0.252490 -0.020090 0.000212 -0.000005 -0.001753 -0.015524 8 F 0.239818 -0.021516 0.000616 -0.000030 0.000304 -0.015376 7 8 1 C 0.252490 0.239818 2 C -0.020090 -0.021516 3 O 0.000212 0.000616 4 H -0.000005 -0.000030 5 O -0.001753 0.000304 6 F -0.015524 -0.015376 7 F 9.165413 -0.015524 8 F -0.015524 9.181604 Mulliken charges: 1 1 C 1.118655 2 C 0.746728 3 O -0.773752 4 H 0.532404 5 O -0.519024 6 F -0.369896 7 F -0.365219 8 F -0.369896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.118655 2 C 0.746728 3 O -0.241348 5 O -0.519024 6 F -0.369896 7 F -0.365219 8 F -0.369896 Electronic spatial extent (au): = 683.0416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1690 Y= -2.4625 Z= 0.0000 Tot= 2.7259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9257 YY= -28.9826 ZZ= -37.6884 XY= -2.9134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0601 YY= 7.8829 ZZ= -0.8228 XY= -2.9134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6151 YYY= -27.6674 ZZZ= 0.0000 XYY= 10.3891 XXY= 8.9901 XXZ= 0.0000 XZZ= -1.4571 YZZ= 2.1275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.3468 YYYY= -226.1202 ZZZZ= -109.4217 XXXY= -9.6883 XXXZ= 0.0000 YYYX= -33.2034 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.9530 XXZZ= -53.5284 YYZZ= -81.1604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.0440 N-N= 3.103343762152D+02 E-N=-1.865126876271D+03 KE= 5.210514228058D+02 Symmetry A' KE= 4.059487496914D+02 Symmetry A" KE= 1.151026731143D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013595507 0.000000000 -0.055386506 2 6 -0.026836165 0.000000000 0.121508284 3 8 -0.040302233 0.000000000 -0.037411559 4 1 -0.026362742 0.000000000 -0.053751276 5 8 0.073412741 0.000000000 -0.053474639 6 9 -0.044965758 -0.077668711 0.024849469 7 9 0.096424408 0.000000000 0.028816761 8 9 -0.044965758 0.077668711 0.024849469 ------------------------------------------------------------------- Cartesian Forces: Max 0.121508284 RMS 0.050442113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103307316 RMS 0.047292759 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00369 0.11243 0.11243 Eigenvalues --- 0.16000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.32377 0.33450 0.33450 Eigenvalues --- 0.33450 0.39877 0.74643 RFO step: Lambda=-1.19968146D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.08517796 RMS(Int)= 0.00163942 Iteration 2 RMS(Cart)= 0.00144768 RMS(Int)= 0.00004637 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00004631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004631 ClnCor: largest displacement from symmetrization is 5.35D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02313 0.00000 -0.03281 -0.03281 2.87737 R2 2.81569 -0.09290 0.00000 -0.11748 -0.11748 2.69821 R3 2.81569 -0.10051 0.00000 -0.12711 -0.12711 2.68858 R4 2.81569 -0.09290 0.00000 -0.11748 -0.11748 2.69821 R5 2.83459 -0.10331 0.00000 -0.13380 -0.13380 2.70079 R6 2.40940 -0.09032 0.00000 -0.05991 -0.05991 2.34949 R7 1.98421 -0.05376 0.00000 -0.05956 -0.05956 1.92465 A1 1.91063 0.00972 0.00000 0.01524 0.01514 1.92577 A2 1.91063 0.00582 0.00000 0.00876 0.00869 1.91933 A3 1.91063 0.00972 0.00000 0.01524 0.01514 1.92577 A4 1.91063 -0.00816 0.00000 -0.01296 -0.01302 1.89761 A5 1.91063 -0.00895 0.00000 -0.01334 -0.01347 1.89717 A6 1.91063 -0.00816 0.00000 -0.01296 -0.01302 1.89761 A7 2.09440 -0.04366 0.00000 -0.06782 -0.06782 2.02657 A8 2.09440 0.01027 0.00000 0.01595 0.01595 2.11035 A9 2.09440 0.03339 0.00000 0.05187 0.05187 2.14627 A10 2.09440 -0.05229 0.00000 -0.10735 -0.10735 1.98705 D1 -1.04720 -0.00047 0.00000 -0.00117 -0.00119 -1.04839 D2 2.09440 -0.00047 0.00000 -0.00117 -0.00119 2.09320 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04720 0.00047 0.00000 0.00117 0.00119 1.04839 D6 -2.09440 0.00047 0.00000 0.00117 0.00119 -2.09320 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.103307 0.000450 NO RMS Force 0.047293 0.000300 NO Maximum Displacement 0.224305 0.001800 NO RMS Displacement 0.085206 0.001200 NO Predicted change in Energy=-5.453426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013890 0.000000 0.039565 2 6 0 -0.001423 0.000000 1.562124 3 8 0 1.275489 0.000000 2.204071 4 1 0 1.225014 0.000000 3.221303 5 8 0 -1.074467 0.000000 2.190107 6 9 0 0.686871 1.160243 -0.449961 7 9 0 -1.318350 0.000000 -0.459749 8 9 0 0.686871 -1.160243 -0.449961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522636 0.000000 3 O 2.505337 1.429195 0.000000 4 H 3.404449 2.063255 1.018484 0.000000 5 O 2.410260 1.243297 2.349997 2.520115 0.000000 6 F 1.427832 2.422478 2.955760 3.887665 3.379117 7 F 1.422736 2.412937 3.718055 4.474242 2.661055 8 F 1.427832 2.422478 2.955760 3.887665 3.379117 6 7 8 6 F 0.000000 7 F 2.316716 0.000000 8 F 2.320486 2.316716 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083824 0.594748 0.000000 2 6 0 -0.260793 -0.888377 0.000000 3 8 0 0.846833 -1.791574 0.000000 4 1 0 0.577303 -2.773746 0.000000 5 8 0 -1.444354 -1.269126 0.000000 6 9 0 0.846833 0.926947 1.160243 7 9 0 -1.108701 1.370676 0.000000 8 9 0 0.846833 0.926947 -1.160243 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4385876 2.3118738 1.9195901 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5433876347 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.083824 0.594748 0.000000 2 C 2 1.9255 1.100 -0.260793 -0.888377 0.000000 3 O 3 1.7500 1.100 0.846833 -1.791574 0.000000 4 H 4 1.4430 1.100 0.577303 -2.773746 0.000000 5 O 5 1.7500 1.100 -1.444354 -1.269126 0.000000 6 F 6 1.6820 1.100 0.846833 0.926947 1.160243 7 F 7 1.6820 1.100 -1.108701 1.370676 0.000000 8 F 8 1.6820 1.100 0.846833 0.926947 -1.160243 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 2.28D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002519 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 3213675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 772 63. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-13 for 1018 1007. Error on total polarization charges = 0.00094 SCF Done: E(RHF) = -524.319217652 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0050 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4324485597D-01 E2= -0.1592606149D+00 alpha-beta T2 = 0.2237837334D+00 E2= -0.8233599310D+00 beta-beta T2 = 0.4324485597D-01 E2= -0.1592606149D+00 ANorm= 0.1144671763D+01 E2 = -0.1141881161D+01 EUMP2 = -0.52546109881301D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.38D-03 Max=1.52D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-03 Max=3.81D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.96D-04 Max=1.40D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.11D-04 Max=7.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.67D-05 Max=5.02D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.76D-06 Max=7.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-06 Max=3.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-06 Max=1.47D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.96D-07 Max=5.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.96D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.90D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.19D-09 Max=3.94D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.38D-10 Max=5.47D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.07D-10 Max=1.98D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.96D-11 Max=7.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009282415 0.000000000 -0.050411774 2 6 -0.002904543 0.000000000 0.081910216 3 8 -0.036461732 0.000000000 -0.026466785 4 1 -0.014288881 0.000000000 -0.033436325 5 8 0.039546866 0.000000000 -0.029442382 6 9 -0.030009198 -0.052349620 0.018338618 7 9 0.064844270 0.000000000 0.021169814 8 9 -0.030009198 0.052349620 0.018338618 ------------------------------------------------------------------- Cartesian Forces: Max 0.081910216 RMS 0.033994955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072235880 RMS 0.030896448 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.80D-02 DEPred=-5.45D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0003D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00271 0.00369 0.10970 0.11041 Eigenvalues --- 0.16769 0.22839 0.25000 0.25000 0.25000 Eigenvalues --- 0.25252 0.26573 0.29889 0.32839 0.33450 Eigenvalues --- 0.33450 0.39950 0.75053 RFO step: Lambda=-3.74915941D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 1.23014. Iteration 1 RMS(Cart)= 0.10613391 RMS(Int)= 0.00347570 Iteration 2 RMS(Cart)= 0.00421986 RMS(Int)= 0.00006751 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00006667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006667 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87737 -0.00730 -0.04036 0.06004 0.01967 2.89704 R2 2.69821 -0.06297 -0.14452 -0.02388 -0.16839 2.52982 R3 2.68858 -0.06814 -0.15636 -0.02589 -0.18226 2.50633 R4 2.69821 -0.06297 -0.14452 -0.02388 -0.16839 2.52982 R5 2.70079 -0.07224 -0.16459 -0.04064 -0.20523 2.49556 R6 2.34949 -0.04901 -0.07370 0.01230 -0.06140 2.28809 R7 1.92465 -0.03269 -0.07326 0.00522 -0.06804 1.85661 A1 1.92577 0.00468 0.01862 -0.01636 0.00213 1.92790 A2 1.91933 0.00356 0.01070 0.00108 0.01165 1.93098 A3 1.92577 0.00468 0.01862 -0.01636 0.00213 1.92790 A4 1.89761 -0.00418 -0.01602 0.01443 -0.00171 1.89590 A5 1.89717 -0.00492 -0.01656 0.00370 -0.01303 1.88414 A6 1.89761 -0.00418 -0.01602 0.01443 -0.00171 1.89590 A7 2.02657 -0.03069 -0.08343 -0.01528 -0.09872 1.92785 A8 2.11035 0.00897 0.01962 0.01902 0.03864 2.14898 A9 2.14627 0.02172 0.06381 -0.00373 0.06008 2.20635 A10 1.98705 -0.03063 -0.13205 0.08495 -0.04710 1.93995 D1 -1.04839 0.00005 -0.00147 0.00823 0.00674 -1.04165 D2 2.09320 0.00005 -0.00147 0.00823 0.00674 2.09995 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04839 -0.00005 0.00147 -0.00823 -0.00674 1.04165 D6 -2.09320 -0.00005 0.00147 -0.00823 -0.00674 -2.09995 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072236 0.000450 NO RMS Force 0.030896 0.000300 NO Maximum Displacement 0.271727 0.001800 NO RMS Displacement 0.106072 0.001200 NO Predicted change in Energy=-4.003219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026411 0.000000 0.065071 2 6 0 -0.018631 0.000000 1.597456 3 8 0 1.204575 0.000000 2.095182 4 1 0 1.187591 0.000000 3.077511 5 8 0 -1.051629 0.000000 2.229093 6 9 0 0.673041 1.082728 -0.384088 7 9 0 -1.200505 0.000000 -0.438637 8 9 0 0.673041 -1.082728 -0.384088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533047 0.000000 3 O 2.347215 1.320592 0.000000 4 H 3.228488 1.909328 0.982476 0.000000 5 O 2.417676 1.210805 2.260174 2.394561 0.000000 6 F 1.338721 2.361616 2.757101 3.663295 3.312929 7 F 1.326290 2.354252 3.493515 4.250447 2.671880 8 F 1.338721 2.361616 2.757101 3.663295 3.312929 6 7 8 6 F 0.000000 7 F 2.164591 0.000000 8 F 2.165456 2.164591 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084094 0.587233 0.000000 2 6 0 -0.281178 -0.901662 0.000000 3 8 0 0.810513 -1.644747 0.000000 4 1 0 0.587983 -2.601690 0.000000 5 8 0 -1.423633 -1.302720 0.000000 6 9 0 0.810513 0.890861 1.082728 7 9 0 -1.009971 1.336945 0.000000 8 9 0 0.810513 0.890861 -1.082728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8574959 2.5058472 2.0745857 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.1729005274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.084094 0.587233 0.000000 2 C 2 1.9255 1.100 -0.281178 -0.901662 0.000000 3 O 3 1.7500 1.100 0.810513 -1.644747 0.000000 4 H 4 1.4430 1.100 0.587983 -2.601690 0.000000 5 O 5 1.7500 1.100 -1.423633 -1.302720 0.000000 6 F 6 1.6820 1.100 0.810513 0.890861 1.082728 7 F 7 1.6820 1.100 -1.009971 1.336945 0.000000 8 F 8 1.6820 1.100 0.810513 0.890861 -1.082728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.76D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001113 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 2994003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 809. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 649 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 809. Iteration 1 A^-1*A deviation from orthogonality is 8.05D-15 for 971 967. Error on total polarization charges = 0.00084 SCF Done: E(RHF) = -524.378196794 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4044886715D-01 E2= -0.1561459674D+00 alpha-beta T2 = 0.2059515463D+00 E2= -0.8003494098D+00 beta-beta T2 = 0.4044886715D-01 E2= -0.1561459674D+00 ANorm= 0.1134393794D+01 E2 = -0.1112641345D+01 EUMP2 = -0.52549083813852D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.59D-03 Max=1.16D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=2.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.98D-04 Max=9.80D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=5.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.38D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.23D-05 Max=2.97D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.02D-06 Max=3.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-06 Max=3.10D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.10D-07 Max=4.48D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.60D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-08 Max=4.38D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.87D-09 Max=1.39D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.19D-09 Max=1.76D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.79D-10 Max=2.55D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.10D-10 Max=1.21D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.86D-11 Max=1.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004528264 0.000000000 0.007171110 2 6 -0.008206085 0.000000000 0.002524699 3 8 0.019978588 0.000000000 -0.001724021 4 1 -0.004845116 0.000000000 -0.001818933 5 8 -0.008933498 0.000000000 0.001182436 6 9 0.004373627 0.007888977 -0.002072999 7 9 -0.011269407 0.000000000 -0.003189293 8 9 0.004373627 -0.007888977 -0.002072999 ------------------------------------------------------------------- Cartesian Forces: Max 0.019978588 RMS 0.006338521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012670841 RMS 0.005372336 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.97D-02 DEPred=-4.00D-02 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 8.4853D-01 1.1940D+00 Trust test= 7.43D-01 RLast= 3.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00272 0.00369 0.10862 0.10959 Eigenvalues --- 0.16769 0.24266 0.25000 0.25000 0.25050 Eigenvalues --- 0.25316 0.28799 0.32690 0.33444 0.33450 Eigenvalues --- 0.39606 0.43262 0.76520 RFO step: Lambda=-1.58040171D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.08014. Iteration 1 RMS(Cart)= 0.01860452 RMS(Int)= 0.00032879 Iteration 2 RMS(Cart)= 0.00044177 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000470 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 0.00023 -0.00158 0.00117 -0.00041 2.89663 R2 2.52982 0.00919 0.01349 0.00581 0.01931 2.54912 R3 2.50633 0.01163 0.01461 0.01090 0.02551 2.53183 R4 2.52982 0.00919 0.01349 0.00581 0.01931 2.54912 R5 2.49556 0.01267 0.01645 0.01219 0.02864 2.52420 R6 2.28809 0.00824 0.00492 0.00489 0.00981 2.29791 R7 1.85661 -0.00173 0.00545 -0.01149 -0.00603 1.85058 A1 1.92790 -0.00119 -0.00017 -0.00312 -0.00330 1.92460 A2 1.93098 -0.00185 -0.00093 -0.00569 -0.00663 1.92434 A3 1.92790 -0.00119 -0.00017 -0.00312 -0.00330 1.92460 A4 1.89590 0.00140 0.00014 0.00379 0.00391 1.89981 A5 1.88414 0.00159 0.00104 0.00484 0.00588 1.89002 A6 1.89590 0.00140 0.00014 0.00379 0.00391 1.89981 A7 1.92785 -0.00608 0.00791 -0.03550 -0.02759 1.90027 A8 2.14898 -0.00115 -0.00310 0.00046 -0.00263 2.14635 A9 2.20635 0.00723 -0.00481 0.03503 0.03022 2.23657 A10 1.93995 -0.00907 0.00377 -0.06630 -0.06253 1.87743 D1 -1.04165 -0.00023 -0.00054 -0.00102 -0.00155 -1.04320 D2 2.09995 -0.00023 -0.00054 -0.00102 -0.00155 2.09839 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04165 0.00023 0.00054 0.00102 0.00155 1.04320 D6 -2.09995 0.00023 0.00054 0.00102 0.00155 -2.09839 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012671 0.000450 NO RMS Force 0.005372 0.000300 NO Maximum Displacement 0.041426 0.001800 NO RMS Displacement 0.018848 0.001200 NO Predicted change in Energy=-1.105407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029496 0.000000 0.071628 2 6 0 -0.022132 0.000000 1.603590 3 8 0 1.226496 0.000000 2.078088 4 1 0 1.171167 0.000000 3.055806 5 8 0 -1.063937 0.000000 2.230725 6 9 0 0.681947 1.093319 -0.374010 7 9 0 -1.211090 0.000000 -0.434317 8 9 0 0.681947 -1.093319 -0.374010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532832 0.000000 3 O 2.336384 1.335747 0.000000 4 H 3.195111 1.879599 0.979283 0.000000 5 O 2.420185 1.215999 2.295513 2.382529 0.000000 6 F 1.348937 2.366849 2.739464 3.632949 3.320858 7 F 1.339788 2.359382 3.500571 4.225648 2.669101 8 F 1.348937 2.366849 2.739464 3.632949 3.320858 6 7 8 6 F 0.000000 7 F 2.186909 0.000000 8 F 2.186637 2.186909 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088428 0.582640 0.000000 2 6 0 -0.294091 -0.901696 0.000000 3 8 0 0.821974 -1.635603 0.000000 4 1 0 0.555997 -2.578074 0.000000 5 8 0 -1.447078 -1.288059 0.000000 6 9 0 0.821974 0.876232 1.093319 7 9 0 -1.012968 1.345502 0.000000 8 9 0 0.821974 0.876232 -1.093319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7701488 2.5162892 2.0707856 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.6629590003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.088428 0.582640 0.000000 2 C 2 1.9255 1.100 -0.294091 -0.901696 0.000000 3 O 3 1.7500 1.100 0.821974 -1.635603 0.000000 4 H 4 1.4430 1.100 0.555997 -2.578074 0.000000 5 O 5 1.7500 1.100 -1.447078 -1.288059 0.000000 6 F 6 1.6820 1.100 0.821974 0.876232 1.093319 7 F 7 1.6820 1.100 -1.012968 1.345502 0.000000 8 F 8 1.6820 1.100 0.821974 0.876232 -1.093319 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.81D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003247 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 2946243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 5.30D-15 for 978 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 5.99D-13 for 979 978. Error on total polarization charges = 0.00085 SCF Done: E(RHF) = -524.374733939 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4085679503D-01 E2= -0.1566587478D+00 alpha-beta T2 = 0.2082429574D+00 E2= -0.8035821684D+00 beta-beta T2 = 0.4085679503D-01 E2= -0.1566587478D+00 ANorm= 0.1135762540D+01 E2 = -0.1116899664D+01 EUMP2 = -0.52549163360317D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=2.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.27D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-04 Max=6.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.84D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.40D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-06 Max=4.14D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.60D-07 Max=5.01D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-07 Max=1.73D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.02D-08 Max=4.12D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.13D-09 Max=1.29D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-09 Max=2.17D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.44D-10 Max=2.33D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-10 Max=1.02D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.26D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118512 0.000000000 0.000513493 2 6 -0.004643279 0.000000000 -0.001816182 3 8 -0.001138924 0.000000000 0.000032410 4 1 0.001000863 0.000000000 0.003316597 5 8 0.005394649 0.000000000 -0.000669224 6 9 -0.001130628 -0.001740700 -0.000296180 7 9 0.001766458 0.000000000 -0.000784734 8 9 -0.001130628 0.001740700 -0.000296180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394649 RMS 0.001831603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004964629 RMS 0.001822440 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.95D-04 DEPred=-1.11D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.4270D+00 2.6967D-01 Trust test= 7.20D-01 RLast= 8.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00273 0.00369 0.10967 0.11019 Eigenvalues --- 0.16741 0.23907 0.24999 0.25000 0.25052 Eigenvalues --- 0.26613 0.29920 0.32748 0.33415 0.33450 Eigenvalues --- 0.41473 0.47230 0.81795 RFO step: Lambda=-8.87362247D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.19380. Iteration 1 RMS(Cart)= 0.00766338 RMS(Int)= 0.00001650 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 ClnCor: largest displacement from symmetrization is 5.43D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 0.00085 0.00008 0.00185 0.00193 2.89856 R2 2.54912 -0.00186 -0.00374 0.00074 -0.00300 2.54612 R3 2.53183 -0.00134 -0.00494 0.00338 -0.00157 2.53027 R4 2.54912 -0.00186 -0.00374 0.00074 -0.00300 2.54612 R5 2.52420 0.00105 -0.00555 0.00998 0.00443 2.52863 R6 2.29791 -0.00496 -0.00190 -0.00303 -0.00493 2.29297 R7 1.85058 0.00326 0.00117 0.00534 0.00651 1.85709 A1 1.92460 0.00106 0.00064 0.00267 0.00331 1.92790 A2 1.92434 0.00197 0.00129 0.00471 0.00599 1.93034 A3 1.92460 0.00106 0.00064 0.00267 0.00331 1.92790 A4 1.89981 -0.00154 -0.00076 -0.00400 -0.00477 1.89504 A5 1.89002 -0.00114 -0.00114 -0.00235 -0.00350 1.88653 A6 1.89981 -0.00154 -0.00076 -0.00400 -0.00477 1.89504 A7 1.90027 0.00224 0.00535 0.00174 0.00709 1.90736 A8 2.14635 0.00140 0.00051 0.00351 0.00402 2.15037 A9 2.23657 -0.00365 -0.00586 -0.00525 -0.01111 2.22546 A10 1.87743 0.00218 0.01212 -0.00284 0.00928 1.88671 D1 -1.04320 0.00003 0.00030 -0.00024 0.00007 -1.04313 D2 2.09839 0.00003 0.00030 -0.00024 0.00007 2.09846 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04320 -0.00003 -0.00030 0.00024 -0.00007 1.04313 D6 -2.09839 -0.00003 -0.00030 0.00024 -0.00007 -2.09846 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.021264 0.001800 NO RMS Displacement 0.007657 0.001200 NO Predicted change in Energy=-9.182420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027824 0.000000 0.069879 2 6 0 -0.022146 0.000000 1.602917 3 8 0 1.225810 0.000000 2.085723 4 1 0 1.173520 0.000000 3.067058 5 8 0 -1.058495 0.000000 2.234023 6 9 0 0.678444 1.090649 -0.380148 7 9 0 -1.209507 0.000000 -0.441806 8 9 0 0.678444 -1.090649 -0.380148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533852 0.000000 3 O 2.344951 1.338094 0.000000 4 H 3.208692 1.890325 0.982727 0.000000 5 O 2.421489 1.213389 2.289113 2.382402 0.000000 6 F 1.347348 2.369154 2.751299 3.649363 3.322704 7 F 1.338959 2.364471 3.509868 4.241574 2.680088 8 F 1.347348 2.369154 2.751299 3.649363 3.322704 6 7 8 6 F 0.000000 7 F 2.181210 0.000000 8 F 2.181298 2.181210 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087081 0.583012 0.000000 2 6 0 -0.293914 -0.902769 0.000000 3 8 0 0.819762 -1.644536 0.000000 4 1 0 0.556058 -2.591222 0.000000 5 8 0 -1.442399 -1.294299 0.000000 6 9 0 0.819762 0.881356 1.090649 7 9 0 -1.009966 1.350671 0.000000 8 9 0 0.819762 0.881356 -1.090649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7899756 2.5019141 2.0632126 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.5615598124 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.087081 0.583012 0.000000 2 C 2 1.9255 1.100 -0.293914 -0.902769 0.000000 3 O 3 1.7500 1.100 0.819762 -1.644536 0.000000 4 H 4 1.4430 1.100 0.556058 -2.591222 0.000000 5 O 5 1.7500 1.100 -1.442399 -1.294299 0.000000 6 F 6 1.6820 1.100 0.819762 0.881356 1.090649 7 F 7 1.6820 1.100 -1.009966 1.350671 0.000000 8 F 8 1.6820 1.100 0.819762 0.881356 -1.090649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.80D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000246 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 2970075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 842 540. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 273. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 969 965. Error on total polarization charges = 0.00085 SCF Done: E(RHF) = -524.375267338 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081311593D-01 E2= -0.1565852580D+00 alpha-beta T2 = 0.2080595038D+00 E2= -0.8032749844D+00 beta-beta T2 = 0.4081311593D-01 E2= -0.1565852580D+00 ANorm= 0.1135643314D+01 E2 = -0.1116445501D+01 EUMP2 = -0.52549171283831D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.69D-03 Max=1.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.23D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.49D-04 Max=6.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.78D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.40D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.47D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.88D-06 Max=3.04D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-07 Max=5.30D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-07 Max=2.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-08 Max=6.75D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.59D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.48D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.38D-10 Max=2.21D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.00D-10 Max=1.08D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.15D-11 Max=1.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558576 0.000000000 -0.000826312 2 6 -0.000008544 0.000000000 0.000351247 3 8 -0.000771158 0.000000000 -0.000441229 4 1 -0.000208740 0.000000000 -0.000411407 5 8 0.000514245 0.000000000 -0.000095286 6 9 -0.000083419 -0.000001666 0.000404821 7 9 0.000082458 0.000000000 0.000613346 8 9 -0.000083419 0.000001666 0.000404821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826312 RMS 0.000360477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232489 RMS 0.000444368 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.92D-05 DEPred=-9.18D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.4270D+00 6.7205D-02 Trust test= 8.63D-01 RLast= 2.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00273 0.00369 0.10878 0.10940 Eigenvalues --- 0.16452 0.23557 0.24272 0.25000 0.25052 Eigenvalues --- 0.27839 0.30352 0.33372 0.33450 0.36453 Eigenvalues --- 0.45384 0.49439 0.77136 RFO step: Lambda=-9.06612995D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.12514. Iteration 1 RMS(Cart)= 0.00206119 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.98D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 -0.00058 -0.00024 -0.00099 -0.00123 2.89733 R2 2.54612 -0.00017 0.00038 -0.00073 -0.00036 2.54576 R3 2.53027 -0.00031 0.00020 -0.00072 -0.00053 2.52974 R4 2.54612 -0.00017 0.00038 -0.00073 -0.00036 2.54576 R5 2.52863 -0.00123 -0.00055 -0.00194 -0.00249 2.52614 R6 2.29297 -0.00049 0.00062 -0.00142 -0.00080 2.29217 R7 1.85709 -0.00039 -0.00081 0.00052 -0.00029 1.85679 A1 1.92790 -0.00039 -0.00041 -0.00072 -0.00113 1.92677 A2 1.93034 -0.00076 -0.00075 -0.00167 -0.00242 1.92792 A3 1.92790 -0.00039 -0.00041 -0.00072 -0.00113 1.92677 A4 1.89504 0.00055 0.00060 0.00083 0.00143 1.89647 A5 1.88653 0.00052 0.00044 0.00157 0.00201 1.88853 A6 1.89504 0.00055 0.00060 0.00083 0.00143 1.89647 A7 1.90736 -0.00056 -0.00089 -0.00058 -0.00147 1.90588 A8 2.15037 0.00048 -0.00050 0.00246 0.00195 2.15232 A9 2.22546 0.00008 0.00139 -0.00187 -0.00048 2.22498 A10 1.88671 -0.00045 -0.00116 -0.00011 -0.00127 1.88544 D1 -1.04313 -0.00007 -0.00001 -0.00051 -0.00052 -1.04365 D2 2.09846 -0.00007 -0.00001 -0.00051 -0.00052 2.09794 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04313 0.00007 0.00001 0.00051 0.00052 1.04365 D6 -2.09846 0.00007 0.00001 0.00051 0.00052 -2.09794 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.004716 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-6.183901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028573 0.000000 0.069708 2 6 0 -0.022422 0.000000 1.602060 3 8 0 1.224684 0.000000 2.083407 4 1 0 1.171931 0.000000 3.064563 5 8 0 -1.057605 0.000000 2.234263 6 9 0 0.679060 1.091290 -0.378390 7 9 0 -1.209389 0.000000 -0.439721 8 9 0 0.679060 -1.091290 -0.378390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533200 0.000000 3 O 2.342150 1.336776 0.000000 4 H 3.205686 1.888225 0.982573 0.000000 5 O 2.421792 1.212964 2.287269 2.379124 0.000000 6 F 1.347160 2.367525 2.747556 3.645238 3.321576 7 F 1.338681 2.361728 3.505836 4.236826 2.678288 8 F 1.347160 2.367525 2.747556 3.645238 3.321576 6 7 8 6 F 0.000000 7 F 2.181952 0.000000 8 F 2.182579 2.181952 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087556 0.583528 0.000000 2 6 0 -0.293810 -0.901484 0.000000 3 8 0 0.819594 -1.641283 0.000000 4 1 0 0.555783 -2.587778 0.000000 5 8 0 -1.441266 -1.294710 0.000000 6 9 0 0.819594 0.880254 1.091290 7 9 0 -1.010842 1.348766 0.000000 8 9 0 0.819594 0.880254 -1.091290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7898073 2.5055915 2.0665600 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.7102243026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.087556 0.583528 0.000000 2 C 2 1.9255 1.100 -0.293810 -0.901484 0.000000 3 O 3 1.7500 1.100 0.819594 -1.641283 0.000000 4 H 4 1.4430 1.100 0.555783 -2.587778 0.000000 5 O 5 1.7500 1.100 -1.441266 -1.294710 0.000000 6 F 6 1.6820 1.100 0.819594 0.880254 1.091290 7 F 7 1.6820 1.100 -1.010842 1.348766 0.000000 8 F 8 1.6820 1.100 0.819594 0.880254 -1.091290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.80D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000195 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 2958147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 980 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-14 for 967 963. Error on total polarization charges = 0.00085 SCF Done: E(RHF) = -524.375428896 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0031 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4079552938D-01 E2= -0.1565712532D+00 alpha-beta T2 = 0.2079434625D+00 E2= -0.8031469011D+00 beta-beta T2 = 0.4079552938D-01 E2= -0.1565712532D+00 ANorm= 0.1135576735D+01 E2 = -0.1116289407D+01 EUMP2 = -0.52549171830330D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.69D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.48D-04 Max=6.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.74D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.39D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.86D-06 Max=3.03D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.85D-07 Max=5.23D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.01D-08 Max=6.69D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.45D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.46D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.44D-10 Max=2.32D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-10 Max=1.08D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.15D-11 Max=1.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062035 0.000000000 0.000057690 2 6 0.000039559 0.000000000 -0.000148041 3 8 0.000291585 0.000000000 0.000236059 4 1 -0.000012008 0.000000000 -0.000223603 5 8 -0.000302090 0.000000000 0.000186547 6 9 -0.000049297 -0.000153966 -0.000020984 7 9 0.000019511 0.000000000 -0.000066684 8 9 -0.000049297 0.000153966 -0.000020984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302090 RMS 0.000129997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357237 RMS 0.000118163 Search for a local minimum. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.46D-06 DEPred=-6.18D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-03 DXNew= 1.4270D+00 1.7607D-02 Trust test= 8.84D-01 RLast= 5.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00272 0.00369 0.10915 0.11090 Eigenvalues --- 0.16263 0.22391 0.24862 0.25000 0.25686 Eigenvalues --- 0.27817 0.30123 0.33291 0.33450 0.41171 Eigenvalues --- 0.45705 0.46840 0.82499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.87018133D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88649 0.11351 Iteration 1 RMS(Cart)= 0.00037964 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.86D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00005 0.00014 -0.00002 0.00012 2.89744 R2 2.54576 -0.00014 0.00004 -0.00042 -0.00038 2.54538 R3 2.52974 0.00000 0.00006 -0.00008 -0.00002 2.52973 R4 2.54576 -0.00014 0.00004 -0.00042 -0.00038 2.54538 R5 2.52614 0.00025 0.00028 0.00026 0.00054 2.52668 R6 2.29217 0.00036 0.00009 0.00029 0.00038 2.29255 R7 1.85679 -0.00022 0.00003 -0.00053 -0.00049 1.85630 A1 1.92677 0.00007 0.00013 0.00001 0.00014 1.92691 A2 1.92792 0.00012 0.00027 0.00008 0.00036 1.92827 A3 1.92677 0.00007 0.00013 0.00001 0.00014 1.92691 A4 1.89647 -0.00008 -0.00016 0.00007 -0.00009 1.89638 A5 1.88853 -0.00012 -0.00023 -0.00025 -0.00048 1.88805 A6 1.89647 -0.00008 -0.00016 0.00007 -0.00009 1.89638 A7 1.90588 -0.00007 0.00017 -0.00054 -0.00038 1.90551 A8 2.15232 0.00003 -0.00022 0.00044 0.00022 2.15255 A9 2.22498 0.00005 0.00005 0.00010 0.00015 2.22513 A10 1.88544 -0.00006 0.00014 -0.00057 -0.00043 1.88501 D1 -1.04365 0.00003 0.00006 0.00015 0.00021 -1.04345 D2 2.09794 0.00003 0.00006 0.00015 0.00021 2.09815 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04365 -0.00003 -0.00006 -0.00015 -0.00021 1.04345 D6 -2.09794 -0.00003 -0.00006 -0.00015 -0.00021 -2.09815 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-3.612889D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3472 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3387 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3472 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3368 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.213 -DE/DX = 0.0004 ! ! R7 R(3,4) 0.9826 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 110.3956 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 110.4615 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 110.3956 -DE/DX = 0.0001 ! ! A4 A(6,1,7) 108.6599 -DE/DX = -0.0001 ! ! A5 A(6,1,8) 108.205 -DE/DX = -0.0001 ! ! A6 A(7,1,8) 108.6599 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 109.1991 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 123.3191 -DE/DX = 0.0 ! ! A9 A(3,2,5) 127.4818 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.0275 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -59.797 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.203 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.797 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.203 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028573 0.000000 0.069708 2 6 0 -0.022422 0.000000 1.602060 3 8 0 1.224684 0.000000 2.083407 4 1 0 1.171931 0.000000 3.064563 5 8 0 -1.057605 0.000000 2.234263 6 9 0 0.679060 1.091290 -0.378390 7 9 0 -1.209389 0.000000 -0.439721 8 9 0 0.679060 -1.091290 -0.378390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533200 0.000000 3 O 2.342150 1.336776 0.000000 4 H 3.205686 1.888225 0.982573 0.000000 5 O 2.421792 1.212964 2.287269 2.379124 0.000000 6 F 1.347160 2.367525 2.747556 3.645238 3.321576 7 F 1.338681 2.361728 3.505836 4.236826 2.678288 8 F 1.347160 2.367525 2.747556 3.645238 3.321576 6 7 8 6 F 0.000000 7 F 2.181952 0.000000 8 F 2.182579 2.181952 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087556 0.583528 0.000000 2 6 0 -0.293810 -0.901484 0.000000 3 8 0 0.819594 -1.641283 0.000000 4 1 0 0.555783 -2.587778 0.000000 5 8 0 -1.441266 -1.294710 0.000000 6 9 0 0.819594 0.880254 1.091290 7 9 0 -1.010842 1.348766 0.000000 8 9 0 0.819594 0.880254 -1.091290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7898073 2.5055915 2.0665600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.36494 -26.36493 -26.36455 -20.65662 -20.60652 Alpha occ. eigenvalues -- -11.54332 -11.44209 -1.74514 -1.65205 -1.65063 Alpha occ. eigenvalues -- -1.49872 -1.40204 -1.04411 -0.91093 -0.84187 Alpha occ. eigenvalues -- -0.83845 -0.80612 -0.73657 -0.72591 -0.72184 Alpha occ. eigenvalues -- -0.68259 -0.68077 -0.67707 -0.66304 -0.64825 Alpha occ. eigenvalues -- -0.60733 -0.51497 -0.49826 Alpha virt. eigenvalues -- 0.12909 0.21974 0.33609 0.39643 0.41853 Alpha virt. eigenvalues -- 0.41890 0.48245 0.57909 0.66363 0.70260 Alpha virt. eigenvalues -- 0.72969 0.79361 0.79798 0.84836 0.88512 Alpha virt. eigenvalues -- 1.01093 1.05461 1.08532 1.14910 1.17980 Alpha virt. eigenvalues -- 1.25092 1.27193 1.32128 1.33319 1.37167 Alpha virt. eigenvalues -- 1.39616 1.48353 1.58943 1.59134 1.61636 Alpha virt. eigenvalues -- 1.62024 1.62199 1.64657 1.64953 1.67065 Alpha virt. eigenvalues -- 1.72110 1.86671 1.87218 1.92116 1.95313 Alpha virt. eigenvalues -- 1.99620 2.00487 2.04607 2.09118 2.10691 Alpha virt. eigenvalues -- 2.10703 2.13977 2.18013 2.22119 2.24376 Alpha virt. eigenvalues -- 2.27216 2.32010 2.33687 2.34539 2.39893 Alpha virt. eigenvalues -- 2.43480 2.50619 2.51879 2.64082 2.79256 Alpha virt. eigenvalues -- 2.80766 2.89673 2.95528 3.01332 3.10824 Alpha virt. eigenvalues -- 3.11989 3.22550 3.29484 3.36837 3.39833 Alpha virt. eigenvalues -- 3.43320 3.45693 4.19414 4.44110 4.68514 Alpha virt. eigenvalues -- 4.70047 4.91191 5.16500 5.84450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801669 0.379485 -0.083565 0.005389 -0.052863 0.270131 2 C 0.379485 4.152915 0.302196 -0.007881 0.570715 -0.031168 3 O -0.083565 0.302196 8.294351 0.245888 -0.070502 0.003424 4 H 0.005389 -0.007881 0.245888 0.236170 0.003954 -0.000160 5 O -0.052863 0.570715 -0.070502 0.003954 8.105526 0.000510 6 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 9.178726 7 F 0.289693 -0.030781 0.000772 -0.000036 -0.000059 -0.029897 8 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 -0.030382 7 8 1 C 0.289693 0.270131 2 C -0.030781 -0.031168 3 O 0.000772 0.003424 4 H -0.000036 -0.000160 5 O -0.000059 0.000510 6 F -0.029897 -0.030382 7 F 9.156506 -0.029897 8 F -0.029897 9.178726 Mulliken charges: 1 1 C 1.119929 2 C 0.695686 3 O -0.695988 4 H 0.516836 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.119929 2 C 0.695686 3 O -0.179152 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 Electronic spatial extent (au): = 597.4047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4381 Y= -2.3075 Z= 0.0000 Tot= 2.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1236 YY= -29.9004 ZZ= -36.5164 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6101 YY= 6.6131 ZZ= -0.0029 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5419 YYY= -16.3268 ZZZ= 0.0000 XYY= 9.9094 XXY= 9.5776 XXZ= 0.0000 XZZ= -0.8658 YZZ= 1.9952 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.3248 YYYY= -228.7005 ZZZZ= -91.2861 XXXY= -19.9913 XXXZ= 0.0000 YYYX= -32.8551 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.1181 XXZZ= -46.8981 YYZZ= -68.3348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8277 N-N= 3.357102243026D+02 E-N=-1.917048307876D+03 KE= 5.227375774135D+02 Symmetry A' KE= 4.071071132636D+02 Symmetry A" KE= 1.156304641499D+02 B after Tr= -0.036105 0.000000 -0.065917 Rot= 1.000000 0.000000 -0.000593 0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 F,1,B7,2,A6,3,D5,0 Variables: B1=1.53319996 B2=1.33677601 B3=0.98257277 B4=1.21296419 B5=1.3471596 B6=1.33868137 B7=1.3471596 A1=109.1990912 A2=108.0275309 A3=123.31913399 A4=110.39563621 A5=110.46145486 A6=110.39563621 D1=180. D2=180. D3=-59.79695948 D4=180. D5=59.79695948 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H1F3O2\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\Trifluoroacetic acid\\0,1\C,0.0293541257,0.,0.0696256933\C,-0. 0216412145,0.,1.6019773485\O,1.2254654935,0.,2.0833243636\H,1.17271251 97,0.,3.0644799914\O,-1.056823434,0.,2.2341797742\F,0.6798414157,1.091 2897095,-0.3784725691\F,-1.2086075425,0.,-0.4398041103\F,0.6798414157, -1.0912897095,-0.3784725691\\Version=EM64L-G09RevD.01\State=1-A'\HF=-5 24.3754289\MP2=-525.4917183\RMSD=2.035e-09\RMSF=1.300e-04\Dipole=0.646 7435,0.,0.7963267\PG=CS [SG(C2H1F1O2),X(F2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 54.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:04:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=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=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" -------------------- Trifluoroacetic acid -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0285730059,0.,0.0697084531 C,0,-0.0224223343,0.,1.6020601084 O,0,1.2246843737,0.,2.0834071235 H,0,1.1719313999,0.,3.0645627513 O,0,-1.0576045538,0.,2.2342625341 F,0,0.6790602959,1.0912897095,-0.3783898092 F,0,-1.2093886623,0.,-0.4397213504 F,0,0.6790602959,-1.0912897095,-0.3783898092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3472 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3387 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.3472 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3368 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.213 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.3956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4615 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.3956 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.6599 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.205 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.6599 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.1991 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 123.3191 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 127.4818 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.0275 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.797 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 120.203 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.797 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.203 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028573 0.000000 0.069708 2 6 0 -0.022422 0.000000 1.602060 3 8 0 1.224684 0.000000 2.083407 4 1 0 1.171931 0.000000 3.064563 5 8 0 -1.057605 0.000000 2.234263 6 9 0 0.679060 1.091290 -0.378390 7 9 0 -1.209389 0.000000 -0.439721 8 9 0 0.679060 -1.091290 -0.378390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533200 0.000000 3 O 2.342150 1.336776 0.000000 4 H 3.205686 1.888225 0.982573 0.000000 5 O 2.421792 1.212964 2.287269 2.379124 0.000000 6 F 1.347160 2.367525 2.747556 3.645238 3.321576 7 F 1.338681 2.361728 3.505836 4.236826 2.678288 8 F 1.347160 2.367525 2.747556 3.645238 3.321576 6 7 8 6 F 0.000000 7 F 2.181952 0.000000 8 F 2.182579 2.181952 0.000000 Stoichiometry C2HF3O2 Framework group CS[SG(C2HFO2),X(F2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087556 0.583528 0.000000 2 6 0 -0.293810 -0.901484 0.000000 3 8 0 0.819594 -1.641283 0.000000 4 1 0 0.555783 -2.587778 0.000000 5 8 0 -1.441266 -1.294710 0.000000 6 9 0 0.819594 0.880254 1.091290 7 9 0 -1.010842 1.348766 0.000000 8 9 0 0.819594 0.880254 -1.091290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7898073 2.5055915 2.0665600 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 107 basis functions, 200 primitive gaussians, 107 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.7102243026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.087556 0.583528 0.000000 2 C 2 1.9255 1.100 -0.293810 -0.901484 0.000000 3 O 3 1.7500 1.100 0.819594 -1.641283 0.000000 4 H 4 1.4430 1.100 0.555783 -2.587778 0.000000 5 O 5 1.7500 1.100 -1.441266 -1.294710 0.000000 6 F 6 1.6820 1.100 0.819594 0.880254 1.091290 7 F 7 1.6820 1.100 -1.010842 1.348766 0.000000 8 F 8 1.6820 1.100 0.819594 0.880254 -1.091290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 107 RedAO= T EigKep= 1.80D-03 NBF= 72 35 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 72 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/350783/Gau-14488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=25248251. 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. Inv3: Mode=1 IEnd= 2958147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 258 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-14 for 968 963. Error on total polarization charges = 0.00085 SCF Done: E(RHF) = -524.375428896 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0031 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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: 8 107 NBasis= 107 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 Disk-based method using ON**2 memory for 21 occupieds at a time. Permanent disk used for amplitudes= 6057562 words. Estimated scratch disk usage= 39351712 words. Actual scratch disk usage= 36267424 words. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4079552936D-01 E2= -0.1565712532D+00 alpha-beta T2 = 0.2079434623D+00 E2= -0.8031469008D+00 beta-beta T2 = 0.4079552936D-01 E2= -0.1565712532D+00 ANorm= 0.1135576735D+01 E2 = -0.1116289407D+01 EUMP2 = -0.52549171830295D+03 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=25195074. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 27. 24 vectors produced by pass 0 Test12= 8.19D-15 3.70D-09 XBig12= 7.10D+00 1.69D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.19D-15 3.70D-09 XBig12= 5.61D-01 1.81D-01. 24 vectors produced by pass 2 Test12= 8.19D-15 3.70D-09 XBig12= 2.49D-02 4.51D-02. 24 vectors produced by pass 3 Test12= 8.19D-15 3.70D-09 XBig12= 9.93D-04 5.72D-03. 24 vectors produced by pass 4 Test12= 8.19D-15 3.70D-09 XBig12= 1.71D-05 8.21D-04. 24 vectors produced by pass 5 Test12= 8.19D-15 3.70D-09 XBig12= 1.00D-07 6.81D-05. 24 vectors produced by pass 6 Test12= 8.19D-15 3.70D-09 XBig12= 4.51D-10 6.24D-06. 10 vectors produced by pass 7 Test12= 8.19D-15 3.70D-09 XBig12= 2.21D-12 2.31D-07. 3 vectors produced by pass 8 Test12= 8.19D-15 3.70D-09 XBig12= 1.12D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 181 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9785888 In DefCFB: NBatch= 1 ICI= 28 ICA= 79 LFMax= 20 Large arrays: LIAPS= 101300752 LIARS= 24851820 words. Semi-Direct transformation. ModeAB= 4 MOrb= 28 LenV= 33181485 LASXX= 13780501 LTotXX= 13780501 LenRXX= 28009233 LTotAB= 14228732 MaxLAS= 13622812 LenRXY= 0 NonZer= 41789734 LenScr= 63452160 LnRSAI= 13622812 LnScr1= 21219840 LExtra= 0 Total= 126304045 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 28. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4079552936D-01 E2= -0.1565712532D+00 alpha-beta T2 = 0.2079434623D+00 E2= -0.8031469008D+00 beta-beta T2 = 0.4079552936D-01 E2= -0.1565712532D+00 ANorm= 0.1605948020D+01 E2 = -0.1116289407D+01 EUMP2 = -0.52549171830295D+03 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.69D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.48D-04 Max=6.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.74D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.39D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.86D-06 Max=3.03D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.85D-07 Max=5.23D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.01D-08 Max=6.69D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.45D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.46D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.44D-10 Max=2.32D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-10 Max=1.08D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.15D-11 Max=1.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 656803 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 812 IRICut= 1015 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 812 NMatS0= 0 NMatT0= 406 NMatD0= 812 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -26.36494 -26.36493 -26.36455 -20.65662 -20.60652 Alpha occ. eigenvalues -- -11.54332 -11.44209 -1.74514 -1.65205 -1.65063 Alpha occ. eigenvalues -- -1.49872 -1.40204 -1.04411 -0.91093 -0.84187 Alpha occ. eigenvalues -- -0.83845 -0.80612 -0.73657 -0.72591 -0.72184 Alpha occ. eigenvalues -- -0.68259 -0.68077 -0.67707 -0.66304 -0.64825 Alpha occ. eigenvalues -- -0.60733 -0.51497 -0.49826 Alpha virt. eigenvalues -- 0.12909 0.21974 0.33609 0.39643 0.41853 Alpha virt. eigenvalues -- 0.41890 0.48245 0.57909 0.66363 0.70260 Alpha virt. eigenvalues -- 0.72969 0.79361 0.79798 0.84836 0.88512 Alpha virt. eigenvalues -- 1.01093 1.05461 1.08532 1.14910 1.17980 Alpha virt. eigenvalues -- 1.25092 1.27193 1.32128 1.33319 1.37167 Alpha virt. eigenvalues -- 1.39616 1.48353 1.58943 1.59134 1.61636 Alpha virt. eigenvalues -- 1.62024 1.62199 1.64657 1.64953 1.67065 Alpha virt. eigenvalues -- 1.72110 1.86671 1.87218 1.92116 1.95313 Alpha virt. eigenvalues -- 1.99620 2.00487 2.04607 2.09118 2.10691 Alpha virt. eigenvalues -- 2.10703 2.13977 2.18013 2.22119 2.24376 Alpha virt. eigenvalues -- 2.27216 2.32010 2.33687 2.34539 2.39893 Alpha virt. eigenvalues -- 2.43480 2.50619 2.51879 2.64082 2.79256 Alpha virt. eigenvalues -- 2.80766 2.89673 2.95528 3.01332 3.10824 Alpha virt. eigenvalues -- 3.11989 3.22550 3.29484 3.36837 3.39833 Alpha virt. eigenvalues -- 3.43320 3.45693 4.19414 4.44110 4.68514 Alpha virt. eigenvalues -- 4.70047 4.91191 5.16500 5.84450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801669 0.379485 -0.083565 0.005389 -0.052863 0.270131 2 C 0.379485 4.152915 0.302196 -0.007881 0.570715 -0.031168 3 O -0.083565 0.302196 8.294351 0.245888 -0.070502 0.003424 4 H 0.005389 -0.007881 0.245888 0.236170 0.003954 -0.000160 5 O -0.052863 0.570715 -0.070502 0.003954 8.105526 0.000510 6 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 9.178726 7 F 0.289693 -0.030781 0.000772 -0.000036 -0.000059 -0.029897 8 F 0.270131 -0.031168 0.003424 -0.000160 0.000510 -0.030382 7 8 1 C 0.289693 0.270131 2 C -0.030781 -0.031168 3 O 0.000772 0.003424 4 H -0.000036 -0.000160 5 O -0.000059 0.000510 6 F -0.029897 -0.030382 7 F 9.156506 -0.029897 8 F -0.029897 9.178726 Mulliken charges: 1 1 C 1.119929 2 C 0.695686 3 O -0.695988 4 H 0.516836 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.119929 2 C 0.695686 3 O -0.179152 5 O -0.557791 6 F -0.361186 7 F -0.356301 8 F -0.361186 APT charges: 1 1 C 1.792665 2 C 1.109526 3 O -0.843294 4 H 0.398820 5 O -0.689114 6 F -0.595347 7 F -0.577908 8 F -0.595347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.792665 2 C 1.109526 3 O -0.444475 5 O -0.689114 6 F -0.595347 7 F -0.577908 8 F -0.595347 Electronic spatial extent (au): = 597.4047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4381 Y= -2.3075 Z= 0.0000 Tot= 2.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1236 YY= -29.9004 ZZ= -36.5164 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6101 YY= 6.6131 ZZ= -0.0029 XY= -3.3055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5419 YYY= -16.3268 ZZZ= 0.0000 XYY= 9.9094 XXY= 9.5776 XXZ= 0.0000 XZZ= -0.8658 YZZ= 1.9952 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.3248 YYYY= -228.7005 ZZZZ= -91.2861 XXXY= -19.9913 XXXZ= 0.0000 YYYX= -32.8551 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.1181 XXZZ= -46.8981 YYZZ= -68.3348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8277 N-N= 3.357102243026D+02 E-N=-1.917048307638D+03 KE= 5.227375773067D+02 Symmetry A' KE= 4.071071131365D+02 Symmetry A" KE= 1.156304641702D+02 Exact polarizability: 37.906 -0.387 32.192 0.000 0.000 22.858 Approx polarizability: 28.968 0.463 21.844 0.000 0.000 19.030 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -30.0071 -18.3736 -17.3245 -0.0006 0.0008 0.0009 Low frequencies --- 22.9437 240.5725 242.3368 Diagonal vibrational polarizability: 14.5356408 15.4971290 418.0491499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 11.6518 240.5581 242.3352 Red. masses -- 14.1321 9.8417 11.6596 Frc consts -- 0.0011 0.3356 0.4034 IR Inten -- 2.0006 0.1491 1.9243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.22 0.14 -0.02 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.11 0.13 -0.03 0.00 3 8 0.00 0.00 0.53 0.00 0.00 0.23 -0.14 -0.41 0.00 4 1 0.00 0.00 0.42 0.00 0.00 0.68 -0.50 -0.31 0.00 5 8 0.00 0.00 -0.55 0.00 0.00 0.23 0.00 0.33 0.00 6 9 0.24 -0.03 -0.15 -0.05 -0.42 -0.06 0.06 0.26 -0.03 7 9 0.00 0.00 0.28 0.00 0.00 -0.09 -0.14 -0.40 0.00 8 9 -0.24 0.03 -0.15 0.05 0.42 -0.06 0.06 0.26 0.03 4 5 6 A' A' A" Frequencies -- 396.6857 425.6453 500.0973 Red. masses -- 12.0353 15.4024 6.5801 Frc consts -- 1.1158 1.6441 0.9696 IR Inten -- 3.8009 0.1718 1.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.17 2 6 0.04 0.19 0.00 0.33 0.00 0.00 0.00 0.00 0.21 3 8 0.15 0.37 0.00 0.15 -0.34 0.00 0.00 0.00 0.00 4 1 0.47 0.29 0.00 -0.23 -0.23 0.00 0.00 0.00 -0.81 5 8 -0.05 0.49 0.00 0.24 0.31 0.00 0.00 0.00 -0.05 6 9 0.00 -0.24 0.04 -0.35 -0.10 0.27 0.23 -0.10 0.09 7 9 -0.15 -0.32 0.00 0.17 0.23 0.00 0.00 0.00 -0.35 8 9 0.00 -0.24 -0.04 -0.35 -0.10 -0.27 -0.23 0.10 0.09 7 8 9 A' A" A' Frequencies -- 592.0679 605.5223 659.5346 Red. masses -- 13.7076 1.2943 5.3860 Frc consts -- 2.8311 0.2796 1.3804 IR Inten -- 15.5260 170.8628 104.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.00 0.00 0.00 0.04 -0.07 -0.17 0.00 2 6 -0.21 -0.08 0.00 0.00 0.00 -0.03 -0.04 -0.26 0.00 3 8 -0.08 0.23 0.00 0.00 0.00 -0.08 0.23 -0.04 0.00 4 1 0.45 0.09 0.00 0.00 0.00 0.99 0.81 -0.20 0.00 5 8 -0.23 -0.13 0.00 0.00 0.00 -0.02 -0.20 0.16 0.00 6 9 -0.11 0.16 0.30 0.05 0.01 0.03 -0.05 0.06 -0.16 7 9 0.41 -0.28 0.00 0.00 0.00 -0.04 0.11 0.07 0.00 8 9 -0.11 0.16 -0.30 -0.05 -0.01 0.03 -0.05 0.06 0.16 10 11 12 A" A' A' Frequencies -- 783.4235 806.2327 1160.3400 Red. masses -- 10.0100 8.7549 4.8497 Frc consts -- 3.6197 3.3529 3.8472 IR Inten -- 47.7446 8.1778 435.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 -0.16 0.00 0.03 0.25 0.00 2 6 0.00 0.00 0.77 0.08 0.21 0.00 -0.14 0.21 0.00 3 8 0.00 0.00 -0.18 -0.18 0.11 0.00 0.30 -0.12 0.00 4 1 0.00 0.00 0.50 -0.68 0.25 0.00 -0.83 0.16 0.00 5 8 0.00 0.00 -0.18 0.22 -0.01 0.00 -0.18 -0.07 0.00 6 9 -0.13 -0.09 -0.11 -0.16 0.00 -0.26 -0.03 -0.03 -0.04 7 9 0.00 0.00 0.06 0.30 -0.13 0.00 0.07 -0.09 0.00 8 9 0.13 0.09 -0.11 -0.16 0.00 0.26 -0.03 -0.03 0.04 13 14 15 A" A' A' Frequencies -- 1219.4671 1241.8573 1287.8092 Red. masses -- 13.1025 3.4235 3.6186 Frc consts -- 11.4801 3.1108 3.5359 IR Inten -- 366.9443 362.3834 113.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.90 0.35 0.19 0.00 0.31 -0.28 0.00 2 6 0.00 0.00 -0.12 -0.03 0.05 0.00 0.00 -0.03 0.00 3 8 0.00 0.00 0.01 -0.07 -0.04 0.00 0.07 0.06 0.00 4 1 0.00 0.00 0.07 0.85 -0.27 0.00 -0.84 0.28 0.00 5 8 0.00 0.00 0.03 0.01 -0.03 0.00 -0.04 0.00 0.00 6 9 -0.13 -0.07 -0.24 -0.07 -0.04 -0.07 -0.02 0.01 -0.01 7 9 0.00 0.00 -0.05 -0.05 0.01 0.00 -0.13 0.10 0.00 8 9 0.13 0.07 -0.24 -0.07 -0.04 0.07 -0.02 0.01 0.01 16 17 18 A' A' A' Frequencies -- 1484.4966 1862.5620 3660.6127 Red. masses -- 5.0865 11.6170 1.0647 Frc consts -- 6.6043 23.7446 8.4056 IR Inten -- 60.6399 321.3026 181.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.32 0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 2 6 -0.19 0.42 0.00 0.73 0.29 0.00 0.00 0.00 0.00 3 8 0.06 -0.14 0.00 -0.09 0.00 0.00 -0.01 -0.06 0.00 4 1 0.74 -0.30 0.00 0.34 -0.10 0.00 0.24 0.97 0.00 5 8 0.06 -0.03 0.00 -0.46 -0.17 0.00 0.00 0.00 0.00 6 9 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 9 -0.03 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 9 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 113.99286 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 476.209221 720.285505 873.306932 X 0.181195 0.983447 0.000000 Y 0.983447 -0.181195 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18188 0.12025 0.09918 Rotational constants (GHZ): 3.78981 2.50559 2.06656 Zero-point vibrational energy 102764.6 (Joules/Mol) 24.56133 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.76 346.11 348.67 570.74 612.41 (Kelvin) 719.53 851.85 871.21 948.92 1127.17 1159.99 1669.47 1754.54 1786.75 1852.87 2135.86 2679.81 5266.80 Zero-point correction= 0.039141 (Hartree/Particle) Thermal correction to Energy= 0.045389 Thermal correction to Enthalpy= 0.046333 Thermal correction to Gibbs Free Energy= 0.006920 Sum of electronic and zero-point Energies= -525.452577 Sum of electronic and thermal Energies= -525.446329 Sum of electronic and thermal Enthalpies= -525.445385 Sum of electronic and thermal Free Energies= -525.484798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.482 20.797 82.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.108 Rotational 0.889 2.981 27.196 Vibrational 26.705 14.835 15.648 Vibration 1 0.593 1.987 7.707 Vibration 2 0.658 1.778 1.799 Vibration 3 0.659 1.775 1.786 Vibration 4 0.763 1.477 0.975 Vibration 5 0.787 1.414 0.873 Vibration 6 0.856 1.250 0.658 Vibration 7 0.950 1.049 0.464 Vibration 8 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.656195D-03 -3.182967 -7.329052 Total V=0 0.661593D+15 14.820591 34.125671 Vib (Bot) 0.700133D-16 -16.154820 -37.197847 Vib (Bot) 1 0.177824D+02 1.249990 2.878208 Vib (Bot) 2 0.814901D+00 -0.088895 -0.204689 Vib (Bot) 3 0.808266D+00 -0.092446 -0.212864 Vib (Bot) 4 0.450401D+00 -0.346401 -0.797617 Vib (Bot) 5 0.410739D+00 -0.386434 -0.889798 Vib (Bot) 6 0.328614D+00 -0.483314 -1.112872 Vib (Bot) 7 0.254256D+00 -0.594729 -1.369415 Vib (Bot) 8 0.245195D+00 -0.610488 -1.405701 Vib (V=0) 0.705891D+02 1.848738 4.256876 Vib (V=0) 1 0.182894D+02 1.262200 2.906322 Vib (V=0) 2 0.145607D+01 0.163181 0.375739 Vib (V=0) 3 0.145042D+01 0.161493 0.371852 Vib (V=0) 4 0.117295D+01 0.069279 0.159522 Vib (V=0) 5 0.114708D+01 0.059592 0.137215 Vib (V=0) 6 0.109832D+01 0.040729 0.093782 Vib (V=0) 7 0.106093D+01 0.025688 0.059149 Vib (V=0) 8 0.105688D+01 0.024028 0.055326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478379D+08 7.679772 17.683328 Rotational 0.195921D+06 5.292081 12.185467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062035 0.000000000 0.000057685 2 6 0.000039550 0.000000000 -0.000148047 3 8 0.000291591 0.000000000 0.000236062 4 1 -0.000012008 0.000000000 -0.000223602 5 8 -0.000302086 0.000000000 0.000186549 6 9 -0.000049297 -0.000153969 -0.000020981 7 9 0.000019513 0.000000000 -0.000066684 8 9 -0.000049297 0.000153969 -0.000020981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302086 RMS 0.000129998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357234 RMS 0.000118164 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00028 0.01928 0.04525 0.11833 0.13532 Eigenvalues --- 0.15312 0.19316 0.21546 0.23774 0.25239 Eigenvalues --- 0.28986 0.38637 0.39771 0.40211 0.46794 Eigenvalues --- 0.49522 0.54403 0.89259 Angle between quadratic step and forces= 28.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033595 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00005 0.00000 0.00010 0.00010 2.89743 R2 2.54576 -0.00014 0.00000 -0.00027 -0.00027 2.54549 R3 2.52974 0.00000 0.00000 0.00007 0.00007 2.52981 R4 2.54576 -0.00014 0.00000 -0.00027 -0.00027 2.54549 R5 2.52614 0.00025 0.00000 0.00057 0.00057 2.52671 R6 2.29217 0.00036 0.00000 0.00033 0.00033 2.29250 R7 1.85679 -0.00022 0.00000 -0.00042 -0.00042 1.85637 A1 1.92677 0.00007 0.00000 0.00014 0.00014 1.92691 A2 1.92792 0.00012 0.00000 0.00033 0.00033 1.92825 A3 1.92677 0.00007 0.00000 0.00014 0.00014 1.92691 A4 1.89647 -0.00008 0.00000 -0.00013 -0.00013 1.89635 A5 1.88853 -0.00012 0.00000 -0.00039 -0.00039 1.88814 A6 1.89647 -0.00008 0.00000 -0.00013 -0.00013 1.89635 A7 1.90588 -0.00007 0.00000 -0.00033 -0.00033 1.90555 A8 2.15232 0.00003 0.00000 0.00026 0.00026 2.15258 A9 2.22498 0.00005 0.00000 0.00008 0.00008 2.22505 A10 1.88544 -0.00006 0.00000 -0.00040 -0.00040 1.88503 D1 -1.04365 0.00003 0.00000 0.00015 0.00015 -1.04350 D2 2.09794 0.00003 0.00000 0.00015 0.00015 2.09809 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04365 -0.00003 0.00000 -0.00015 -0.00015 1.04350 D6 -2.09794 -0.00003 0.00000 -0.00015 -0.00015 -2.09809 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-3.223795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3472 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3387 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3472 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3368 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.213 -DE/DX = 0.0004 ! ! R7 R(3,4) 0.9826 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 110.3956 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 110.4615 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 110.3956 -DE/DX = 0.0001 ! ! A4 A(6,1,7) 108.6599 -DE/DX = -0.0001 ! ! A5 A(6,1,8) 108.205 -DE/DX = -0.0001 ! ! A6 A(7,1,8) 108.6599 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 109.1991 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 123.3191 -DE/DX = 0.0 ! ! A9 A(3,2,5) 127.4818 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.0275 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -59.797 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 120.203 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.797 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.203 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 4 minutes 47.6 seconds. File lengths (MBytes): RWF= 1132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:09:12 2019.