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杨瑞09

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[交流] 【求助】高斯计算吸收---不收敛

CP:  1.00D+00  1.27D+00 -4.48D-01 -3.39D-01  6.60D-02
                  CP:  3.77D-01 -5.56D-01  6.47D-01 -2.59D+00  2.82D+00
                  CP: -1.41D+00 -3.64D-01 -2.20D+00 -3.15D-01  9.21D-01
                  CP:  2.03D+00  1.64D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684363821    Delta-E=       0.000000007000 Rises=F Damp=F
DIIS: error= 7.13D-08 at cycle 117 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 7.13D-08 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.53D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.712D-01-0.141D+00 0.762D-01 0.439D+00 0.172D+01-0.192D+01
Coeff-Com:  0.372D+00-0.327D+00-0.105D+00 0.127D+00-0.859D-01 0.260D+00
Coeff-Com:  0.149D-01-0.317D+00 0.823D+00
Coeff:    0.712D-01-0.141D+00 0.762D-01 0.439D+00 0.172D+01-0.192D+01
Coeff:    0.372D+00-0.327D+00-0.105D+00 0.127D+00-0.859D-01 0.260D+00
Coeff:    0.149D-01-0.317D+00 0.823D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=3.73D-07 MaxDP=3.34D-05 DE= 7.00D-09 OVMax= 2.19D-08

Cycle 118  Pass 1  IDiag  1:
RMSU=  1.38D-07 CP:  1.00D+00  1.20D+00 -6.38D-02 -2.54D-01 -8.97D-02
                  CP:  1.15D-01  2.02D-01  5.65D-01 -2.48D+00  1.12D+00
                  CP: -7.87D-01 -3.02D-01 -2.69D+00  1.09D+00  9.95D-01
                  CP:  2.34D+00  1.94D+00  2.07D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684364768    Delta-E=    -0.000000009471 Rises=F Damp=F
DIIS: error= 5.83D-08 at cycle 118 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.36D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.719D-01-0.159D+00 0.620D-01 0.351D+00 0.159D+01-0.155D+01
Coeff-Com:  0.321D+00-0.447D+00-0.117D+00 0.180D+00-0.436D-01 0.246D+00
Coeff-Com: -0.441D-01 0.525D-02 0.538D+00
Coeff:    0.719D-01-0.159D+00 0.620D-01 0.351D+00 0.159D+01-0.155D+01
Coeff:    0.321D+00-0.447D+00-0.117D+00 0.180D+00-0.436D-01 0.246D+00
Coeff:    -0.441D-01 0.525D-02 0.538D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=1.88D-07 MaxDP=1.22D-05 DE=-9.47D-09 OVMax= 1.21D-08

Cycle 119  Pass 1  IDiag  1:
RMSU=  6.22D-08 CP:  1.00D+00  1.37D+00  5.49D-03 -3.19D-01 -8.80D-02
                  CP:  7.13D-02  6.31D-02  4.71D-01 -1.82D+00  9.59D-01
                  CP: -9.91D-01 -3.72D-01 -1.86D+00  8.00D-01  7.74D-01
                  CP:  2.04D+00  1.65D+00  2.52D+00  1.41D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684364195    Delta-E=       0.000000005733 Rises=F Damp=F
DIIS: error= 5.39D-08 at cycle 119 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.35D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.718D-01-0.156D+00 0.616D-01 0.380D+00 0.163D+01-0.171D+01
Coeff-Com:  0.329D+00-0.357D+00-0.109D+00 0.164D+00-0.103D+00 0.232D+00
Coeff-Com:  0.397D-02 0.109D+01-0.531D+00
Coeff:    0.718D-01-0.156D+00 0.616D-01 0.380D+00 0.163D+01-0.171D+01
Coeff:    0.329D+00-0.357D+00-0.109D+00 0.164D+00-0.103D+00 0.232D+00
Coeff:    0.397D-02 0.109D+01-0.531D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=3.59D-07 MaxDP=2.91D-05 DE= 5.73D-09 OVMax= 1.67D-08

Cycle 120  Pass 1  IDiag  1:
Restarting incremental Fock formation.
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684368355    Delta-E=    -0.000000041606 Rises=F Damp=F
DIIS: error= 6.56D-08 at cycle 120 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.45D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.731D-01-0.181D+00 0.392D-01 0.242D+00 0.154D+01-0.130D+01
Coeff-Com:  0.248D+00-0.471D+00-0.106D+00 0.155D+00-0.519D-01 0.199D+00
Coeff-Com: -0.819D-01 0.802D-01 0.615D+00
Coeff:    0.731D-01-0.181D+00 0.392D-01 0.242D+00 0.154D+01-0.130D+01
Coeff:    0.248D+00-0.471D+00-0.106D+00 0.155D+00-0.519D-01 0.199D+00
Coeff:    -0.819D-01 0.802D-01 0.615D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=6.11D-07 MaxDP=5.76D-05 DE=-4.16D-08 OVMax= 3.68D-08

Cycle 121  Pass 1  IDiag  1:
RMSU=  6.11D-07 CP:  1.00D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684367632    Delta-E=       0.000000007230 Rises=F Damp=F
DIIS: error= 6.53D-08 at cycle 121 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 6.53D-08 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.45D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.599D-01-0.157D+00 0.342D-01 0.207D+00 0.127D+01-0.107D+01
Coeff-Com:  0.208D+00-0.392D+00-0.473D-01 0.622D-01-0.101D+00 0.123D+00
Coeff-Com: -0.133D+00 0.845D-01 0.850D+00
Coeff:    0.599D-01-0.157D+00 0.342D-01 0.207D+00 0.127D+01-0.107D+01
Coeff:    0.208D+00-0.392D+00-0.473D-01 0.622D-01-0.101D+00 0.123D+00
Coeff:    -0.133D+00 0.845D-01 0.850D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=7.54D-07 MaxDP=5.65D-05 DE= 7.23D-09 OVMax= 6.21D-08

Cycle 122  Pass 1  IDiag  1:
RMSU=  4.05D-07 CP:  1.00D+00  2.03D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684366696    Delta-E=       0.000000009360 Rises=F Damp=F
DIIS: error= 6.00D-08 at cycle 122 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin= 3 ErrMin= 5.23D-08
ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.36D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.475D-01-0.150D+00 0.191D-01 0.143D+00 0.103D+01-0.716D+00
Coeff-Com:  0.758D-01-0.428D+00-0.790D-02 0.481D-01-0.666D-01 0.109D+00
Coeff-Com: -0.135D+00 0.495D+00 0.531D+00
Coeff:    0.475D-01-0.150D+00 0.191D-01 0.143D+00 0.103D+01-0.716D+00
Coeff:    0.758D-01-0.428D+00-0.790D-02 0.481D-01-0.666D-01 0.109D+00
Coeff:    -0.135D+00 0.495D+00 0.531D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=5.22D-07 MaxDP=3.95D-05 DE= 9.36D-09 OVMax= 5.92D-08

Cycle 123  Pass 1  IDiag  1:
RMSU=  1.82D-07 CP:  1.00D+00  2.68D+00  1.67D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684365984    Delta-E=       0.000000007122 Rises=F Damp=F
DIIS: error= 4.77D-08 at cycle 123 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=16 ErrMin= 4.77D-08
ErrMax= 4.77D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.34D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.405D-01-0.139D+00 0.435D-03 0.803D-01 0.983D+00-0.569D+00
Coeff-Com: -0.968D-01-0.417D+00 0.421D-01 0.116D+00-0.417D-01 0.950D-01
Coeff-Com: -0.989D-01 0.589D+00 0.417D+00
Coeff:    0.405D-01-0.139D+00 0.435D-03 0.803D-01 0.983D+00-0.569D+00
Coeff:    -0.968D-01-0.417D+00 0.421D-01 0.116D+00-0.417D-01 0.950D-01
Coeff:    -0.989D-01 0.589D+00 0.417D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=7.71D-07 MaxDP=5.97D-05 DE= 7.12D-09 OVMax= 3.31D-08

Cycle 124  Pass 1  IDiag  1:
RMSU=  5.32D-07 CP:  1.00D+00  3.00D+00  2.19D+00  3.00D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684365241    Delta-E=       0.000000007433 Rises=F Damp=F
DIIS: error= 4.57D-08 at cycle 124 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=16 ErrMin= 4.57D-08
ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 9.00D-13 BMatP= 1.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.18D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.407D-01-0.153D+00-0.796D-02 0.266D-01 0.885D+00-0.265D+00
Coeff-Com: -0.898D-01-0.500D+00 0.149D-01 0.937D-01-0.193D-01 0.799D-01
Coeff-Com: -0.500D-01 0.146D+01-0.517D+00
Coeff:    0.407D-01-0.153D+00-0.796D-02 0.266D-01 0.885D+00-0.265D+00
Coeff:    -0.898D-01-0.500D+00 0.149D-01 0.937D-01-0.193D-01 0.799D-01
Coeff:    -0.500D-01 0.146D+01-0.517D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=6.05D-07 MaxDP=3.34D-05 DE= 7.43D-09 OVMax= 7.38D-08

Cycle 125  Pass 1  IDiag  1:
RMSU=  1.42D-07 CP:  1.00D+00  2.98D+00  2.18D+00  2.14D+00 -3.59D-02
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684365159    Delta-E=       0.000000000818 Rises=F Damp=F
DIIS: error= 3.42D-08 at cycle 125 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=16 ErrMin= 3.42D-08
ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 6.19D-13 BMatP= 9.00D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.18D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.665D-01-0.126D+00 0.416D-01 0.346D+00 0.187D+01-0.197D+01
Coeff-Com:  0.122D+00-0.289D+00-0.166D-01 0.284D+00-0.130D-01 0.216D+00
Coeff-Com:  0.105D+00 0.138D+00 0.225D+00
Coeff:    0.665D-01-0.126D+00 0.416D-01 0.346D+00 0.187D+01-0.197D+01
Coeff:    0.122D+00-0.289D+00-0.166D-01 0.284D+00-0.130D-01 0.216D+00
Coeff:    0.105D+00 0.138D+00 0.225D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=2.14D-06 MaxDP=1.57D-04 DE= 8.18D-10 OVMax= 1.14D-07

Cycle 126  Pass 1  IDiag  1:
RMSU=  3.13D-07 CP:  1.00D+00  7.75D-01  1.68D-02  3.00D+00  2.49D+00
                  CP:  8.62D-01
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684366807    Delta-E=    -0.000000016483 Rises=F Damp=F
DIIS: error= 3.44D-08 at cycle 126 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=15 ErrMin= 3.42D-08
ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 7.67D-13 BMatP= 6.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.48D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.716D-01-0.122D+00 0.507D-01 0.378D+00 0.193D+01-0.214D+01
Coeff-Com:  0.171D+00-0.241D+00-0.305D-01 0.301D+00-0.537D-01 0.228D+00
Coeff-Com:  0.483D-01 0.221D+00 0.195D+00
Coeff:    0.716D-01-0.122D+00 0.507D-01 0.378D+00 0.193D+01-0.214D+01
Coeff:    0.171D+00-0.241D+00-0.305D-01 0.301D+00-0.537D-01 0.228D+00
Coeff:    0.483D-01 0.221D+00 0.195D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=1.82D-05 DE=-1.65D-08 OVMax= 1.22D-08

Cycle 127  Pass 1  IDiag  1:
RMSU=  1.14D-07 CP:  1.00D+00  6.39D-01 -1.56D-01  3.00D+00  2.80D+00
                  CP:  2.36D-01  1.14D+00
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684365998    Delta-E=       0.000000008094 Rises=F Damp=F
DIIS: error= 6.56D-08 at cycle 127 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=14 ErrMin= 3.42D-08
ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.50D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.863D-01-0.143D+00 0.639D-01 0.437D+00 0.212D+01-0.242D+01
Coeff-Com:  0.285D+00-0.255D+00-0.662D-01 0.337D+00-0.104D+00 0.239D+00
Coeff-Com:  0.188D-01 0.284D+00 0.118D+00
Coeff:    0.863D-01-0.143D+00 0.639D-01 0.437D+00 0.212D+01-0.242D+01
Coeff:    0.285D+00-0.255D+00-0.662D-01 0.337D+00-0.104D+00 0.239D+00
Coeff:    0.188D-01 0.284D+00 0.118D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=3.88D-07 MaxDP=2.69D-05 DE= 8.09D-09 OVMax= 3.14D-08

Cycle 128  Pass 1  IDiag  1:
RMSU=  1.45D-07 CP:  1.00D+00  3.37D-01 -7.56D-01  2.72D+00  3.00D+00
                  CP: -3.84D-01  1.10D+00  7.68D-01
PrismC:  NFx=    2048 NFxT=       10 NFxU=       10.
E= -1902.74684367036    Delta-E=    -0.000000010378 Rises=F Damp=F
DIIS: error= 7.11D-08 at cycle 128 NSaved=  16.
NSaved=16 IEnMin=11 EnMin= -1902.74684389060    IErMin=14 ErrMin= 3.44D-08
ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 7.67D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.59D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.913D-01-0.170D+00 0.754D-01 0.499D+00 0.219D+01-0.252D+01
Coeff-Com:  0.375D+00-0.328D+00-0.742D-01 0.306D+00-0.114D+00 0.236D+00
Coeff-Com:  0.225D-01-0.550D-01 0.469D+00
Coeff:    0.913D-01-0.170D+00 0.754D-01 0.499D+00 0.219D+01-0.252D+01
Coeff:    0.375D+00-0.328D+00-0.742D-01 0.306D+00-0.114D+00 0.236D+00
Coeff:    0.225D-01-0.550D-01 0.469D+00
Gap=    0.104 Goal= None Shift= 0.000
RMSDP=4.35D-07 MaxDP=3.57D-05 DE=-1.04D-08 OVMax= 4.38D-08

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =  -1902.74684367    A.U. after  129 cycles
         Convg  = 0.4354D-06          -V/T =  2.0097
         S**2 = 0.0000
KE= 1.884544561681D+03 PE=-1.371154878270D+04 EE= 5.277092276908D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/modeling/program/g03/l502.exe这是计算结果出错！！！
输入文件
B3lyp/6-31g(d) TD(singlets,nstates=5)
希望大家赐教！！不甚感激！！！

[ Last edited by 杨瑞09 on 2011-3-3 at 20:11 ]

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1楼 2011-03-02 17:18:23

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杨瑞09(金币+1): 谢谢 2011-04-26 08:53:57
杨瑞09(金币+1): 谢谢 2011-05-06 08:20:06

百度一下，解决这个问题的方法很多种。不是别人不愿意帮你，你说的不明不白，别人也不知道如何帮你。

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