Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(UB3LYP) = -4640.79321850 A.U. after 1 cycles
NFock= 1 Conv=0.94D-10 -V/T= 2.0458
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7580 S= 1.5020
<L.S>= 0.00000000000
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7580, after 3.7500
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 1578
NBasis= 1578 NAE= 371 NBE= 368 NFC= 0 NFV= 0
NROrb= 1578 NOA= 371 NOB= 368 NVA= 1207 NVB= 1210
PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 166176 NPrTT= 1043871 LenC2= 94042 LenP2D= 268391.
LDataN: DoStor=T MaxTD1= 5 Len= 102
Number of processors reduced to 2 by ecpmxn.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 27 centers at a time, making 7 passes.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=111111111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
这是第一次log输出文件最后几行
然后我从log里面选了一个最优构象重新算了一下
No special actions if energy rises.
SCF Done: E(UB3LYP) = -4640.79321850 A.U. after 1 cycles
NFock= 1 Conv=0.81D-09 -V/T= 2.0458
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7580 S= 1.5020
<L.S>= 0.00000000000
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7580, after 3.7500
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 1578
NBasis= 1578 NAE= 371 NBE= 368 NFC= 0 NFV= 0
NROrb= 1578 NOA= 371 NOB= 368 NVA= 1207 NVB= 1210
PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 166176 NPrTT= 1043871 LenC2= 94042 LenP2D= 268392.
LDataN: DoStor=T MaxTD1= 5 Len= 102
Number of processors reduced to 2 by ecpmxn.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 27 centers at a time, making 7 passes.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=111111111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
还是这样，没看到报错信息就停了。 (, 下载次数 Times of downloads: 1)