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何飘同学

新虫 (小有名气)

应助: 8 (幼儿园)
金币: 846.4
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专业: 理论和计算化学

引用回帖:

6楼: Originally posted by beefly at 2014-11-18 10:39:52
没必要做结构优化和频率计算，只要证明单重态结构下，单重态比三重态能量低就可以了...

你好，我做了三重态的优化和频率计算，但是没成功，请问是何原因呢呢？是否输入文件存在问题？还是方法基组选取有问题？还请帮忙指出错误，解决难题！谢谢！
1.输入文件：
%chk=C2N3-2-n3-R1-3.chk
%mem=6GB
%nprocshared=8
#p ub3lyp/6-311g* opt  freq scf=(maxcycle=1000) geom=connectivity

OPT FOR C2N3-2-n3-R1-3

0 3
C                1.07544800 0.25388200 -0.00009200
C                -1.07545000 0.25388700 0.00013600
N                0.00000000 1.10100600 0.00010300
H                0.00000000 2.10872600 0.00023300
N                0.69340500 -0.99458100 -0.00023800
N                -0.69341100 -0.99457600 -0.00011900
N                2.36016200 0.78070400 -0.00012800
N                3.29128800 -0.04052500 -0.00032900
N                4.22945600 -0.66434300 -0.00042500
N                -2.36016500 0.78071300 0.00036400
N                -3.29128800 -0.04051900 0.00033900
N                -4.22944500 -0.66435500 0.00036300

1 3 1.5 5 2.0 7 1.0
2 3 1.5 6 2.0 10 1.0
3 4 1.0
4
5 6 1.0
6
7 8 2.0
8 9 3.0
9
10 11 2.0
11 12 3.0
12

2. 输出文件：
(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 3-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0202 S= 1.0067
Generating alternative initial guess.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 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.
Petite list used in FoFCou.
Harris En= -569.471577822675
Leave Link  401 at Wed Nov 19 19:35:09 2014, MaxMem=  805306368 cpu:    6.4
(Enter /share_data/apps/g09/l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1000 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.
Integral symmetry usage will be decided dynamically.
   100985 words used for storage of precomputed grid.
Keep R1 and R2 ints in memory in canonical form, NReq=515865565.
IEnd=    1245190 IEndB=    1245190 NGot= 805306368 MDV= 295319645
LenX= 295319645 LenY= 295274260
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.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
E= -569.366813219186
DIIS: error= 1.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.43D-03 MaxDP=5.69D-02             OVMax= 0.00D+00

Cycle 2  Pass 0  IDiag  1:
E= -569.346307652339    Delta-E=       0.020505566847 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 2.84D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 2.84D-02 EMaxC= 1.00D+00 BMatC= 6.33D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.712D+00 0.288D+00
Coeff:    0.712D+00 0.288D+00
Gap=    0.022 Goal= None Shift= 0.000
Gap=    0.151 Goal= None Shift= 0.000
RMSDP=1.39D-02 MaxDP=3.43D-01 DE= 2.05D-02 OVMax= 1.22D-01

Cycle 3  Pass 0  IDiag  1:
E= -569.440310676905    Delta-E=    -0.094003024565 Rises=F Damp=F
DIIS: error= 1.80D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -569.440310676905    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.80D-02 EMaxC= 1.00D+00 BMatC= 1.17D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.383D-01 0.272D+00 0.690D+00
Coeff:    0.383D-01 0.272D+00 0.690D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.132 Goal= None Shift= 0.000
RMSDP=8.33D-04 MaxDP=2.31D-02 DE=-9.40D-02 OVMax= 6.75D-02

Cycle 4  Pass 0  IDiag  1:
E= -569.452226201352    Delta-E=    -0.011915524447 Rises=F Damp=F
DIIS: error= 1.32D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.32D-02 EMaxC= 1.00D+00 BMatC= 5.26D-02 BMatP= 1.17D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Coeff:    -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Gap=    0.021 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.55D-03 MaxDP=4.93D-02 DE=-1.19D-02 OVMax= 2.96D-01

Cycle 5  Pass 0  IDiag  1:
E= -569.440810055015    Delta-E=       0.011416146337 Rises=F Damp=F
DIIS: error= 1.53D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.53D-02 EMaxC= 1.00D+00 BMatC= 5.76D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Coeff:    -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Gap=    0.015 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.29D-03 MaxDP=7.24D-02 DE= 1.14D-02 OVMax= 4.53D-01

Cycle 6  Pass 0  IDiag  1:
E= -569.444658536967    Delta-E=    -0.003848481952 Rises=F Damp=F
DIIS: error= 1.46D-02 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.46D-02 EMaxC= 1.00D+00 BMatC= 4.62D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Coeff:    -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Gap=    0.020 Goal= None Shift= 0.000
Gap=    0.129 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=3.57D-02 DE=-3.85D-03 OVMax= 2.30D-01

Cycle 7  Pass 0  IDiag  1:
E= -569.463275881986    Delta-E=    -0.018617345019 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -569.463275881986    IErMin= 7 ErrMin= 1.07D-03
ErrMax= 1.07D-03 EMaxC= 1.00D+00 BMatC= 3.78D-04 BMatP= 4.62D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff-Com:  0.620D+00
Coeff:    -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff:    0.620D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.131 Goal= None Shift= 0.000
RMSDP=6.32D-05 MaxDP=1.63D-03 DE=-1.86D-02 OVMax= 6.25D-03

Cycle 8  Pass 0  IDiag  1:
E= -569.463381084937    Delta-E=    -0.000105202951 Rises=F Damp=F
DIIS: error= 4.03D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -569.463381084937    IErMin= 8 ErrMin= 4.03D-04
ErrMax= 4.03D-04 EMaxC= 1.00D+00 BMatC= 5.94D-05 BMatP= 3.78D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff-Com:  0.319D+00 0.622D+00
Coeff:    -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff:    0.319D+00 0.622D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=6.81D-04 DE=-1.05D-04 OVMax= 3.82D-03

Cycle 9  Pass 0  IDiag  1:
E= -569.463402888420    Delta-E=    -0.000021803483 Rises=F Damp=F
DIIS: error= 2.22D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -569.463402888420    IErMin= 9 ErrMin= 2.22D-04
ErrMax= 2.22D-04 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 5.94D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff-Com:  0.175D-01 0.362D+00 0.682D+00
Coeff:    0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff:    0.175D-01 0.362D+00 0.682D+00
Gap=    0.024 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.70D-05 MaxDP=4.16D-04 DE=-2.18D-05 OVMax= 1.88D-03

Cycle  10  Pass 0  IDiag  1:

结束！

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11楼2014-11-20 16:46:24

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何飘同学

新虫 (小有名气)

应助: 8 (幼儿园)
金币: 846.4
散金: 67
红花: 1
帖子: 84
在线: 42.5小时
虫号: 2244494
注册: 2013-01-16
专业: 理论和计算化学

引用回帖:

6楼: Originally posted by beefly at 2014-11-18 10:39:52
没必要做结构优化和频率计算，只要证明单重态结构下，单重态比三重态能量低就可以了...

你好！我对某一物质的三重态（0，3）进行了优化和频率计算，但是没有计算成功（高斯没有正常终止），不知道是何原因，是否是输入文件不对？还是方法基组不正确？请帮忙指正，解决难题！谢谢！输入输出文件如下：
1.输入文件：
%chk=C2N3-2-n3-R1-3.chk
%mem=6GB
%nprocshared=8
#p ub3lyp/6-311g* opt  freq scf=(maxcycle=1000) geom=connectivity

OPT FOR C2N3-2-n3-R1-3

0 3
C                1.07544800 0.25388200 -0.00009200
C                -1.07545000 0.25388700 0.00013600
N                0.00000000 1.10100600 0.00010300
H                0.00000000 2.10872600 0.00023300
N                0.69340500 -0.99458100 -0.00023800
N                -0.69341100 -0.99457600 -0.00011900
N                2.36016200 0.78070400 -0.00012800
N                3.29128800 -0.04052500 -0.00032900
N                4.22945600 -0.66434300 -0.00042500
N                -2.36016500 0.78071300 0.00036400
N                -3.29128800 -0.04051900 0.00033900
N                -4.22944500 -0.66435500 0.00036300

1 3 1.5 5 2.0 7 1.0
2 3 1.5 6 2.0 10 1.0
3 4 1.0
4
5 6 1.0
6
7 8 2.0
8 9 3.0
9
10 11 2.0
11 12 3.0
12
结束

2.输出文件最后部分：
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 3-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0202 S= 1.0067
Generating alternative initial guess.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 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.
Petite list used in FoFCou.
Harris En= -569.471577822675
Leave Link  401 at Wed Nov 19 19:35:09 2014, MaxMem=  805306368 cpu:    6.4
(Enter /share_data/apps/g09/l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1000 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.
Integral symmetry usage will be decided dynamically.
   100985 words used for storage of precomputed grid.
Keep R1 and R2 ints in memory in canonical form, NReq=515865565.
IEnd=    1245190 IEndB=    1245190 NGot= 805306368 MDV= 295319645
LenX= 295319645 LenY= 295274260
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.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
E= -569.366813219186
DIIS: error= 1.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.43D-03 MaxDP=5.69D-02             OVMax= 0.00D+00

Cycle 2  Pass 0  IDiag  1:
E= -569.346307652339    Delta-E=       0.020505566847 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 2.84D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 2.84D-02 EMaxC= 1.00D+00 BMatC= 6.33D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.712D+00 0.288D+00
Coeff:    0.712D+00 0.288D+00
Gap=    0.022 Goal= None Shift= 0.000
Gap=    0.151 Goal= None Shift= 0.000
RMSDP=1.39D-02 MaxDP=3.43D-01 DE= 2.05D-02 OVMax= 1.22D-01

Cycle 3  Pass 0  IDiag  1:
E= -569.440310676905    Delta-E=    -0.094003024565 Rises=F Damp=F
DIIS: error= 1.80D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -569.440310676905    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.80D-02 EMaxC= 1.00D+00 BMatC= 1.17D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.383D-01 0.272D+00 0.690D+00
Coeff:    0.383D-01 0.272D+00 0.690D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.132 Goal= None Shift= 0.000
RMSDP=8.33D-04 MaxDP=2.31D-02 DE=-9.40D-02 OVMax= 6.75D-02

Cycle 4  Pass 0  IDiag  1:
E= -569.452226201352    Delta-E=    -0.011915524447 Rises=F Damp=F
DIIS: error= 1.32D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.32D-02 EMaxC= 1.00D+00 BMatC= 5.26D-02 BMatP= 1.17D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Coeff:    -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Gap=    0.021 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.55D-03 MaxDP=4.93D-02 DE=-1.19D-02 OVMax= 2.96D-01

Cycle 5  Pass 0  IDiag  1:
E= -569.440810055015    Delta-E=       0.011416146337 Rises=F Damp=F
DIIS: error= 1.53D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.53D-02 EMaxC= 1.00D+00 BMatC= 5.76D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Coeff:    -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Gap=    0.015 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.29D-03 MaxDP=7.24D-02 DE= 1.14D-02 OVMax= 4.53D-01

Cycle 6  Pass 0  IDiag  1:
E= -569.444658536967    Delta-E=    -0.003848481952 Rises=F Damp=F
DIIS: error= 1.46D-02 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.46D-02 EMaxC= 1.00D+00 BMatC= 4.62D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Coeff:    -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Gap=    0.020 Goal= None Shift= 0.000
Gap=    0.129 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=3.57D-02 DE=-3.85D-03 OVMax= 2.30D-01

Cycle 7  Pass 0  IDiag  1:
E= -569.463275881986    Delta-E=    -0.018617345019 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -569.463275881986    IErMin= 7 ErrMin= 1.07D-03
ErrMax= 1.07D-03 EMaxC= 1.00D+00 BMatC= 3.78D-04 BMatP= 4.62D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff-Com:  0.620D+00
Coeff:    -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff:    0.620D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.131 Goal= None Shift= 0.000
RMSDP=6.32D-05 MaxDP=1.63D-03 DE=-1.86D-02 OVMax= 6.25D-03

Cycle 8  Pass 0  IDiag  1:
E= -569.463381084937    Delta-E=    -0.000105202951 Rises=F Damp=F
DIIS: error= 4.03D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -569.463381084937    IErMin= 8 ErrMin= 4.03D-04
ErrMax= 4.03D-04 EMaxC= 1.00D+00 BMatC= 5.94D-05 BMatP= 3.78D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff-Com:  0.319D+00 0.622D+00
Coeff:    -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff:    0.319D+00 0.622D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=6.81D-04 DE=-1.05D-04 OVMax= 3.82D-03

Cycle 9  Pass 0  IDiag  1:
E= -569.463402888420    Delta-E=    -0.000021803483 Rises=F Damp=F
DIIS: error= 2.22D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -569.463402888420    IErMin= 9 ErrMin= 2.22D-04
ErrMax= 2.22D-04 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 5.94D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff-Com:  0.175D-01 0.362D+00 0.682D+00
Coeff:    0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff:    0.175D-01 0.362D+00 0.682D+00
Gap=    0.024 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.70D-05 MaxDP=4.16D-04 DE=-2.18D-05 OVMax= 1.88D-03

Cycle  10  Pass 0  IDiag  1:
结束！

请大家帮忙找出问题所在，感激之至！

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12楼2014-11-20 16:54:30

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何飘同学

新虫 (小有名气)

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因为第一次做这样的三重态结构，可是高斯不能正常终止呢？还请各位高手指点，感激不尽！

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13楼2014-11-21 15:44:04

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