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【求助】高斯计算吸收---不收敛
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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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