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liweiyi123456鐵桿木蟲 (職業(yè)作家)
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[求助]
【求助】請教用高斯09算溶劑化單點(diǎn)時，怎樣得到溶劑中的Gibbs自由能？
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輸入的作業(yè)：按說明書加入了SMD關(guān)鍵詞 %chk=D:\H2O-scrf.chk %mem=200mb %nproc=4 #p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PCM,SMD) nosymm Title Card Required 0 1 O -1.11940299 0.41044776 0.00000000 H -0.15940299 0.41044776 0.00000000 H -1.43985758 1.31538359 0.00000000 輸出的作業(yè)： Entering Link 1 = C:\G09W\l1.exe PID= 4120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2000 ****************************************** %chk=D:\H2O-scrf.chk %mem=200mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PCM,S MD) nosymm ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=32101,72=20,74=-5/1,2,3; 4//1; 5/5=2,7=2000,32=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Dec 09 17:05:51 2000, MaxMem= 26214400 cpu: 1.0 (Enter C:\G09W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.1194 0.41045 0. H -0.1594 0.41045 0. H -1.43986 1.31538 0. NAtoms= 3 NQM= 3 NQMF= 0 NMic= 0 NMicF= 0 NTot= 3. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sat Dec 09 17:05:51 2000, MaxMem= 26214400 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.119403 0.410448 0.000000 2 1 0 -0.159403 0.410448 0.000000 3 1 0 -1.439858 1.315384 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 919.6759649 407.9403258 282.5913748 Leave Link 202 at Sat Dec 09 17:05:51 2000, MaxMem= 26214400 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571159831 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. 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). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 2.294 1.000 -1.119403 0.410448 0.000000 2 H 2 1.200 1.000 -0.159403 0.410448 0.000000 3 H 3 1.200 1.000 -1.439858 1.315384 0.000000 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 3 GePol: Total number of spheres = 3 GePol: Number of exposed spheres = 1 ( 33.33%) GePol: Number of points = 434 GePol: Average weight of points = 0.15 GePol: Minimum weight of points = 0.35D-01 GePol: Maximum weight of points = 0.16851 GePol: Number of points with low weight = 0 GePol: Fraction of low-weight points (<1% of avg) = 0.00% GePol: Cavity surface area = 66.130 Ang**2 GePol: Cavity volume = 50.567 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0015840486 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 9.1555319345 Hartrees. Leave Link 301 at Sat Dec 09 17:05:51 2000, MaxMem= 26214400 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 193 NPtTot= 24528 NUsed= 25440 NTot= 25456 NSgBfM= 37 37 37 37 37 NAtAll= 3 3. Leave Link 302 at Sat Dec 09 17:05:52 2000, MaxMem= 26214400 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Dec 09 17:05:52 2000, MaxMem= 26214400 cpu: 0.0 (Enter C:\G09W\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -76.5008437147167 Leave Link 401 at Sat Dec 09 17:05:53 2000, MaxMem= 26214400 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within2000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 25403 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7364425. IEnd= 4041050 IEndB= 4041050 NGot= 26214400 MDV= 25931273 LenX= 25931273 LenY= 25929463 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.3831086131914 DIIS: error= 7.90D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3831086131914 IErMin= 1 ErrMin= 7.90D-02 ErrMax= 7.90D-02 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.13D-02 MaxDP=1.20D-01 OVMax= 2.44D-01 Cycle 2 Pass 1 IDiag 1: E= -76.3960228222956 Delta-E= -0.012914209104 Rises=F Damp=T DIIS: error= 2.80D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3960228222956 IErMin= 2 ErrMin= 2.80D-02 ErrMax= 2.80D-02 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.23D-01 IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 Coeff-Com: 0.254D+00 0.746D+00 Coeff-En: 0.433D+00 0.567D+00 Coeff: 0.304D+00 0.696D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=2.09D-02 DE=-1.29D-02 OVMax= 1.58D-01 Cycle 3 Pass 1 IDiag 1: E= -76.4652415135076 Delta-E= -0.069218691212 Rises=F Damp=F DIIS: error= 4.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.4652415135076 IErMin= 3 ErrMin= 4.90D-03 ErrMax= 4.90D-03 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02 Coeff-Com: 0.572D-01 0.830D-02 0.935D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.544D-01 0.790D-02 0.938D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=3.22D-03 DE=-6.92D-02 OVMax= 3.72D-03 Cycle 4 Pass 1 IDiag 1: E= -76.4654865939994 Delta-E= -0.000245080492 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.4654865939994 IErMin= 4 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 4.48D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.703D-02-0.132D-01 0.149D+00 0.857D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.700D-02-0.131D-01 0.148D+00 0.858D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.92D-04 DE=-2.45D-04 OVMax= 3.46D-04 Cycle 5 Pass 1 IDiag 1: E= -76.4654883600432 Delta-E= -0.000001766044 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.4654883600432 IErMin= 5 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 3.24D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.190D-02-0.282D-02 0.165D-01 0.107D+00 0.878D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.190D-02-0.281D-02 0.165D-01 0.106D+00 0.878D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=8.29D-05 DE=-1.77D-06 OVMax= 1.63D-04 Cycle 6 Pass 1 IDiag 1: E= -76.4654886530635 Delta-E= -0.000000293020 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.4654886530635 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-04-0.164D-03 0.839D-03-0.770D-02-0.296D-01 0.104D+01 Coeff: 0.477D-04-0.164D-03 0.839D-03-0.770D-02-0.296D-01 0.104D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=7.67D-06 DE=-2.93D-07 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: E= -76.4654886547861 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 8.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.4654886547861 IErMin= 7 ErrMin= 8.62D-07 ErrMax= 8.62D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06 0.286D-05 0.343D-05 0.357D-04-0.341D-02-0.459D-01 Coeff-Com: 0.105D+01 Coeff: -0.414D-06 0.286D-05 0.343D-05 0.357D-04-0.341D-02-0.459D-01 Coeff: 0.105D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=5.74D-07 DE=-1.72D-09 OVMax= 1.19D-06 Cycle 8 Pass 1 IDiag 1: E= -76.4654886547956 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.61D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.4654886547956 IErMin= 8 ErrMin= 7.61D-09 ErrMax= 7.61D-09 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-06 0.305D-06-0.462D-05 0.511D-05 0.431D-03 0.315D-02 Coeff-Com: -0.118D+00 0.111D+01 Coeff: -0.221D-06 0.305D-06-0.462D-05 0.511D-05 0.431D-03 0.315D-02 Coeff: -0.118D+00 0.111D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=2.19D-08 DE=-9.51D-12 OVMax= 5.31D-08 Error on total polarization charges = 0.00274 SCF Done: E(RB3LYP) = -76.4654886548 A.U. after 8 cycles Convg = 0.2270D-08 -V/T = 2.0033 KE= 7.621249562174D+01 PE=-1.992093545837D+02 EE= 3.737583837268D+01 SMD-CDS (non-electrostatic) energy (kcal/mol) = -0.99 (included in total energy above) Leave Link 502 at Sat Dec 09 17:06:03 2000, MaxMem= 26214400 cpu: 10.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12669 -1.01569 -0.54548 -0.38705 -0.32002 Alpha virt. eigenvalues -- -0.01280 0.03912 0.14159 0.14719 0.15021 Alpha virt. eigenvalues -- 0.16489 0.21909 0.22557 0.51805 0.54657 Alpha virt. eigenvalues -- 0.95645 0.99356 0.99928 1.24798 1.26985 Alpha virt. eigenvalues -- 1.37877 1.49010 1.63923 2.01731 2.12313 Alpha virt. eigenvalues -- 2.42435 2.55978 3.07039 3.15758 3.29815 Alpha virt. eigenvalues -- 3.70713 3.86346 4.92541 5.27618 5.65529 Alpha virt. eigenvalues -- 49.86310 Condensed to atoms (all electrons): 1 2 3 1 O 7.914186 0.328542 0.328539 2 H 0.328542 0.407310 -0.021487 3 H 0.328539 -0.021487 0.407317 Mulliken atomic charges: 1 1 O -0.571267 2 H 0.285635 3 H 0.285632 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3088 Y= 1.8519 Z= 0.0000 Tot= 2.2676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7721 YY= -3.9888 ZZ= -7.8663 XY= -2.4775 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2297 YY= 2.5536 ZZ= -1.3239 XY= -2.4775 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2975 YYY= -5.2417 ZZZ= 0.0000 XYY= 3.1376 XXY= 1.1170 XXZ= 0.0000 XZZ= 8.5946 YZZ= -3.5271 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.8628 YYYY= -10.7257 ZZZZ= -7.8917 XXXY= 3.2768 XXXZ= 0.0000 YYYX= 3.8973 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4703 XXZZ= -12.0902 YYZZ= -4.2763 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8608 N-N= 9.155531934515D+00 E-N=-1.992093544056D+02 KE= 7.621249562174D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Dec 09 17:06:04 2000, MaxMem= 26214400 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1|UNPC-CHINESE-9420218|SP|RB3LYP|6-311++G(d,p)|H2O1|LWY|09-Dec-2000| 0||#p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PC M,SMD) nosymm||Title Card Required||0,1|O,0,-1.11940299,0.41044776,0.| H,0,-0.15940299,0.41044776,0.|H,0,-1.43985758,1.31538359,0.||Version=I A32W-G09RevA.02|HF=-76.4654887|RMSD=2.270e-009|Dipole=0.5149083,0.7285 756,0.|Quadrupole=-0.9142666,1.8985423,-0.9842757,-1.8419261,0.,0.|PG= C02V [C2(O1),SGV(H2)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 09 17:06:04 2000. 請問Gibbs自由能是哪一項(xiàng)，該怎么找？ 謝謝大家！ |
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yongleli
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3樓2011-06-30 17:01:00
yongleli
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★ ★ ★
gmy1990(金幣+3): 非常感謝你對論壇的貢獻(xiàn)，獎勵一下！ 2011-06-30 17:18:02
liweiyi123456(金幣+10): 非常感謝 2011-06-30 17:18:51
gmy1990(金幣+3): 非常感謝你對論壇的貢獻(xiàn)，獎勵一下！ 2011-06-30 17:18:02
liweiyi123456(金幣+10): 非常感謝 2011-06-30 17:18:51
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在SCRF里添加： ExternalIteration 才會打出這些東西： -------------------------------------------------------------------- Self-consistent PCM results =========================== (Polarized solute)-Solvent (kcal/mol) = -4.06 (C) -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 H1 15.27 -0.157 -2.36 0.00 0.00 2 F2 32.58 0.157 -1.70 0.00 0.00 -------------------------------------------------------------------- 其中（C）是溶劑化自由能的靜電部分，加上這個： SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.54 就是總的溶劑化自由能。 G09很多地方不如G03方便了，不爽。 |
2樓2011-06-30 16:49:51
yongleli
木蟲 (正式寫手)
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【答案】應(yīng)助回帖
★
gmy1990(金幣+1): 2011-06-30 17:18:12
gmy1990(金幣+1): 2011-06-30 17:18:12
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Self-consistent C-PCM results ============================= Total free energy in solution: - with all non electrostatic terms (a.u.) = -1.172685 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -0.17 (Polarized solute)-Solvent (kcal/mol) = -0.17 Solute polarization (kcal/mol) = 0.00 Total electrostatic (kcal/mol) = -0.17 -------------------------------------------------------------------- SMD-CDS (non-electrostatic) energy (kcal/mol) = 1.93 Total non electrostatic (kcal/mol) = 1.93 DeltaG (solv) (kcal/mol) = 1.76 -------------------------------------------------------------------- 加了我說的關(guān)鍵字的輸出文件。計(jì)算的是H2的solvation。 看來是可以直接讀出solvation free energy的（最后一行）。 |
4樓2011-06-30 17:05:54
liweiyi123456
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5樓2011-06-30 17:21:08
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