ADF计算错误

无耻狡辩 · 发表于 Post on 2017-10-7 11:35:27

下图是我用ADF计算的NBO，不知道哪里出错了，麻烦大神给予指点，谢谢！

无耻狡辩 · 发表于 Post on 2017-10-7 11:39:57

<Oct03-2017> <18:20:14>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:14  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:14>  NORMAL TERMINATION
<Oct03-2017> <18:20:14>  END
<Oct03-2017> <18:20:14>  ADF 2013.01  RunTime: Oct03-2017 18:20:14  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:14>  Hydrogen (TZP)
<Oct03-2017> <18:20:14>  RunType : CREATE
<Oct03-2017> <18:20:14>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:14>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.H       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:14>  >>>> CORORT
<Oct03-2017> <18:20:14>  >>>> FITINT
<Oct03-2017> <18:20:14>  >>>> CLSMAT
<Oct03-2017> <18:20:14>  >>>> ORTHON
<Oct03-2017> <18:20:14>  >>>> GENPT
<Oct03-2017> <18:20:14>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:14>  Block Length=  35
<Oct03-2017> <18:20:14>  >>>> PTBAS
<Oct03-2017> <18:20:14>  >>>> CYCLE
<Oct03-2017> <18:20:14> 1
<Oct03-2017> <18:20:14> 2  ErrMat 0.00249596  MaxEl -0.00249472
<Oct03-2017> <18:20:14> 3  ErrMat 0.00062444  MaxEl  0.00061403
<Oct03-2017> <18:20:14> 4  ErrMat 0.00001581  MaxEl  0.00001400
<Oct03-2017> <18:20:14> 5  ErrMat 0.00000002  MaxEl -0.00000002
<Oct03-2017> <18:20:14> 6  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:14>  SCF converged
<Oct03-2017> <18:20:14> 7  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:14> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:14> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:14> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:14> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:14> an aufbau solution.
<Oct03-2017> <18:20:14>  >>>> POPAN
<Oct03-2017> <18:20:14>  >>>> DEBYE
<Oct03-2017> <18:20:14>  NORMAL TERMINATION
<Oct03-2017> <18:20:14>  END
<Oct03-2017> <18:20:14>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:14  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:16>  NORMAL TERMINATION
<Oct03-2017> <18:20:16>  END
<Oct03-2017> <18:20:16>  ADF 2013.01  RunTime: Oct03-2017 18:20:16  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:16>  Uranium (TZP, all electron)
<Oct03-2017> <18:20:16>  RunType : CREATE
<Oct03-2017> <18:20:16>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:16>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.U       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:16>  >>>> CORORT
<Oct03-2017> <18:20:16>  >>>> FITINT
<Oct03-2017> <18:20:16>  >>>> CLSMAT
<Oct03-2017> <18:20:16>  >>>> ORTHON
<Oct03-2017> <18:20:16>  >>>> GENPT
<Oct03-2017> <18:20:16>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:16>  Block Length=  66
<Oct03-2017> <18:20:16>  >>>> PTBAS
<Oct03-2017> <18:20:16>  >>>> CYCLE
<Oct03-2017> <18:20:16> 1
<Oct03-2017> <18:20:16> 2  ErrMat 313.22817068  MaxEl************
<Oct03-2017> <18:20:16> 3  ErrMat 947.54745289  MaxEl254.77266238
<Oct03-2017> <18:20:16> 4  ErrMat 729.36759822  MaxEl202.55230901
<Oct03-2017> <18:20:16> 5  ErrMat 558.09614847  MaxEl160.94383566
<Oct03-2017> <18:20:16> 6  ErrMat 506.06736493  MaxEl140.49326651
<Oct03-2017> <18:20:16> 7  ErrMat 433.08797096  MaxEl122.33169624
<Oct03-2017> <18:20:16> 8  ErrMat 395.81438080  MaxEl108.16461598
<Oct03-2017> <18:20:16> 9  ErrMat 136.61795612  MaxEl-21.20562922
<Oct03-2017> <18:20:16> 10  ErrMat  85.18981091  MaxEl 12.80361519
<Oct03-2017> <18:20:16> 11  ErrMat  14.90246808  MaxEl  2.24479635
<Oct03-2017> <18:20:16> 12  ErrMat 5.72494930  MaxEl  0.86228407
<Oct03-2017> <18:20:17> 13  ErrMat 4.66768238  MaxEl  0.67965682
<Oct03-2017> <18:20:17> 14  ErrMat 0.42607277  MaxEl -0.09625206
<Oct03-2017> <18:20:17> 15  ErrMat 0.09611305  MaxEl  0.02157970
<Oct03-2017> <18:20:17> 16  ErrMat 0.00783974  MaxEl -0.00187014
<Oct03-2017> <18:20:17> 17  ErrMat 0.00034969  MaxEl  0.00006768
<Oct03-2017> <18:20:17> 18  ErrMat 0.00004447  MaxEl -0.00001000
<Oct03-2017> <18:20:17> 19  ErrMat 0.00000347  MaxEl  0.00000068
<Oct03-2017> <18:20:17> 20  ErrMat 0.00000006  MaxEl  0.00000001
<Oct03-2017> <18:20:17> 21  ErrMat 0.00000002  MaxEl  0.00000000
<Oct03-2017> <18:20:17>  SCF converged
<Oct03-2017> <18:20:17> 22  ErrMat 0.00000001  MaxEl  0.00000000
<Oct03-2017> <18:20:17> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:17> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:17> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:17> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:17> an aufbau solution.
<Oct03-2017> <18:20:17>  >>>> POPAN
<Oct03-2017> <18:20:17>  >>>> DEBYE
<Oct03-2017> <18:20:17>  NORMAL TERMINATION
<Oct03-2017> <18:20:17>  END
<Oct03-2017> <18:20:17>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:17  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:17>  NORMAL TERMINATION
<Oct03-2017> <18:20:17>  END
<Oct03-2017> <18:20:18>  ADF 2013.01  RunTime: Oct03-2017 18:20:18  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:18>  Nitrogen (TZP)
<Oct03-2017> <18:20:18>  RunType : CREATE
<Oct03-2017> <18:20:18>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:18>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.N       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:18>  >>>> CORORT
<Oct03-2017> <18:20:18>  >>>> FITINT
<Oct03-2017> <18:20:18>  >>>> CLSMAT
<Oct03-2017> <18:20:18>  >>>> ORTHON
<Oct03-2017> <18:20:18>  >>>> GENPT
<Oct03-2017> <18:20:18>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:18>  Block Length=  55
<Oct03-2017> <18:20:18>  >>>> PTBAS
<Oct03-2017> <18:20:18>  >>>> CYCLE
<Oct03-2017> <18:20:18> 1
<Oct03-2017> <18:20:18> 2  ErrMat 6.56869191  MaxEl  4.30029464
<Oct03-2017> <18:20:18> 3  ErrMat 2.43446848  MaxEl -1.91816326
<Oct03-2017> <18:20:18> 4  ErrMat 1.91745366  MaxEl -1.51713713
<Oct03-2017> <18:20:18> 5  ErrMat 1.35412428  MaxEl -1.06270390
<Oct03-2017> <18:20:18> 6  ErrMat 0.14498398  MaxEl -0.09483554
<Oct03-2017> <18:20:18> 7  ErrMat 0.03411037  MaxEl  0.02243012
<Oct03-2017> <18:20:18> 8  ErrMat 0.00024579  MaxEl -0.00016136
<Oct03-2017> <18:20:18> 9  ErrMat 0.00002016  MaxEl  0.00001178
<Oct03-2017> <18:20:18> 10  ErrMat 0.00000004  MaxEl -0.00000002
<Oct03-2017> <18:20:18> 11  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:18>  SCF converged
<Oct03-2017> <18:20:18> 12  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:18> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:18> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:18> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:18> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:18> an aufbau solution.
<Oct03-2017> <18:20:18>  >>>> POPAN
<Oct03-2017> <18:20:18>  >>>> DEBYE
<Oct03-2017> <18:20:18>  NORMAL TERMINATION
<Oct03-2017> <18:20:18>  END
<Oct03-2017> <18:20:18>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:18  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:18>  NORMAL TERMINATION
<Oct03-2017> <18:20:18>  END
<Oct03-2017> <18:20:19>  ADF 2013.01  RunTime: Oct03-2017 18:20:19  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:19>  Oxygen (TZP)
<Oct03-2017> <18:20:19>  RunType : CREATE
<Oct03-2017> <18:20:19>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:19>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.O       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:19>  >>>> CORORT
<Oct03-2017> <18:20:19>  >>>> FITINT
<Oct03-2017> <18:20:19>  >>>> CLSMAT
<Oct03-2017> <18:20:19>  >>>> ORTHON
<Oct03-2017> <18:20:19>  >>>> GENPT
<Oct03-2017> <18:20:19>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:19>  Block Length=  58
<Oct03-2017> <18:20:19>  >>>> PTBAS
<Oct03-2017> <18:20:19>  >>>> CYCLE
<Oct03-2017> <18:20:19> 1
<Oct03-2017> <18:20:19> 2  ErrMat 8.20306701  MaxEl  5.21711031
<Oct03-2017> <18:20:19> 3  ErrMat 3.42903042  MaxEl -2.40925268
<Oct03-2017> <18:20:19> 4  ErrMat 2.80462787  MaxEl -1.89873382
<Oct03-2017> <18:20:19> 5  ErrMat 1.89952944  MaxEl -1.26346350
<Oct03-2017> <18:20:19> 6  ErrMat 0.19596939  MaxEl -0.10774442
<Oct03-2017> <18:20:19> 7  ErrMat 0.05108113  MaxEl  0.02731641
<Oct03-2017> <18:20:19> 8  ErrMat 0.00048208  MaxEl -0.00029995
<Oct03-2017> <18:20:19> 9  ErrMat 0.00002637  MaxEl  0.00001247
<Oct03-2017> <18:20:19> 10  ErrMat 0.00000048  MaxEl  0.00000030
<Oct03-2017> <18:20:19> 11  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:19>  SCF converged
<Oct03-2017> <18:20:19> 12  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:19> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:19> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:19> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:19> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:19> an aufbau solution.
<Oct03-2017> <18:20:19>  >>>> POPAN
<Oct03-2017> <18:20:19>  >>>> DEBYE
<Oct03-2017> <18:20:19>  NORMAL TERMINATION
<Oct03-2017> <18:20:19>  END
<Oct03-2017> <18:20:19>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:19  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:19>  NORMAL TERMINATION
<Oct03-2017> <18:20:19>  END
<Oct03-2017> <18:20:20>  ADF 2013.01  RunTime: Oct03-2017 18:20:20  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:20>  Carbon (TZP)
<Oct03-2017> <18:20:20>  RunType : CREATE
<Oct03-2017> <18:20:20>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:20>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.C       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:20>  >>>> CORORT
<Oct03-2017> <18:20:20>  >>>> FITINT
<Oct03-2017> <18:20:20>  >>>> CLSMAT
<Oct03-2017> <18:20:20>  >>>> ORTHON
<Oct03-2017> <18:20:20>  >>>> GENPT
<Oct03-2017> <18:20:20>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:20>  Block Length=  52
<Oct03-2017> <18:20:20>  >>>> PTBAS
<Oct03-2017> <18:20:20>  >>>> CYCLE
<Oct03-2017> <18:20:20> 1
<Oct03-2017> <18:20:20> 2  ErrMat 4.92316148  MaxEl  3.55922755
<Oct03-2017> <18:20:20> 3  ErrMat 1.63486641  MaxEl -1.31832735
<Oct03-2017> <18:20:20> 4  ErrMat 1.24415004  MaxEl -1.03809435
<Oct03-2017> <18:20:20> 5  ErrMat 0.88765140  MaxEl -0.74810656
<Oct03-2017> <18:20:20> 6  ErrMat 0.08209801  MaxEl -0.06183325
<Oct03-2017> <18:20:20> 7  ErrMat 0.01580594  MaxEl  0.01254068
<Oct03-2017> <18:20:20> 8  ErrMat 0.00030859  MaxEl  0.00014002
<Oct03-2017> <18:20:20> 9  ErrMat 0.00001025  MaxEl  0.00000627
<Oct03-2017> <18:20:20> 10  ErrMat 0.00000004  MaxEl  0.00000003
<Oct03-2017> <18:20:20> 11  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:20>  SCF converged
<Oct03-2017> <18:20:20> 12  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:20> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:20> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:20> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:20> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:20> an aufbau solution.
<Oct03-2017> <18:20:20>  >>>> POPAN
<Oct03-2017> <18:20:20>  >>>> DEBYE
<Oct03-2017> <18:20:20>  NORMAL TERMINATION
<Oct03-2017> <18:20:20>  END
<Oct03-2017> <18:20:20>  DIRAC 2013.01  RunTime: Oct03-2017 18:20:20  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:21>  NORMAL TERMINATION
<Oct03-2017> <18:20:21>  END
<Oct03-2017> <18:20:21>  ADF 2013.01  RunTime: Oct03-2017 18:20:21  Nodes: 1  Procs: 1
<Oct03-2017> <18:20:21>  Iron (TZP)
<Oct03-2017> <18:20:21>  RunType : CREATE
<Oct03-2017> <18:20:21>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:21>  Symmetry  : ATOM
Coordinates
Atom       X          Y          Z (Angstrom)
1.Fe       0.000000 0.000000 0.000000
<Oct03-2017> <18:20:21>  >>>> CORORT
<Oct03-2017> <18:20:21>  >>>> FITINT
<Oct03-2017> <18:20:21>  >>>> CLSMAT
<Oct03-2017> <18:20:21>  >>>> ORTHON
<Oct03-2017> <18:20:21>  >>>> GENPT
<Oct03-2017> <18:20:21>  Acc.Num.Int.=  10.000
<Oct03-2017> <18:20:21>  Block Length=  77
<Oct03-2017> <18:20:21>  >>>> PTBAS
<Oct03-2017> <18:20:21>  >>>> CYCLE
<Oct03-2017> <18:20:21> 1
<Oct03-2017> <18:20:21> 2  ErrMat  75.90373513  MaxEl 23.54215951
<Oct03-2017> <18:20:21> 3  ErrMat  28.16543578  MaxEl -7.84353936
<Oct03-2017> <18:20:21> 4  ErrMat  21.96530639  MaxEl  7.15461760
<Oct03-2017> <18:20:21> 5  ErrMat  15.34136178  MaxEl  5.88524766
<Oct03-2017> <18:20:21> 6  ErrMat 5.53325786  MaxEl -1.61822120
<Oct03-2017> <18:20:21> 7  ErrMat 4.16730615  MaxEl -1.15505048
<Oct03-2017> <18:20:21> 8  ErrMat 0.69692457  MaxEl  0.19892163
<Oct03-2017> <18:20:21> 9  ErrMat 0.02756372  MaxEl -0.00860398
<Oct03-2017> <18:20:21> 10  ErrMat 0.00133491  MaxEl  0.00035487
<Oct03-2017> <18:20:21> 11  ErrMat 0.00019709  MaxEl  0.00005913
<Oct03-2017> <18:20:21> 12  ErrMat 0.00000151  MaxEl  0.00000051
<Oct03-2017> <18:20:21> 13  ErrMat 0.00000031  MaxEl  0.00000009
<Oct03-2017> <18:20:22> 14  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:22>  SCF converged
<Oct03-2017> <18:20:22> 15  ErrMat 0.00000000  MaxEl  0.00000000
<Oct03-2017> <18:20:22> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:20:22> lowest in energy. You might consider lowering the
<Oct03-2017> <18:20:22> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:20:22> occupations. In that case always check that you obtain
<Oct03-2017> <18:20:22> an aufbau solution.
<Oct03-2017> <18:20:22>  >>>> POPAN
<Oct03-2017> <18:20:22>  >>>> DEBYE
<Oct03-2017> <18:20:22>  NORMAL TERMINATION
<Oct03-2017> <18:20:22>  END
<Oct03-2017> <18:20:22>  ADF 2013.01  RunTime: Oct03-2017 18:20:22  Nodes: 1  Procs: 16
<Oct03-2017> <18:20:22>  *** (NO TITLE) ***
<Oct03-2017> <18:20:22>  RunType : SINGLE POINT
<Oct03-2017> <18:20:22>  Net Charge: 0 (Nuclei minus Electrons)
<Oct03-2017> <18:20:22>  Spin polar: 0 (Spin_A minus Spin_B electrons)
<Oct03-2017> <18:20:22>  Symmetry  : NOSYM
<Oct03-2017> <18:20:22>  >>>> FRAGM
Coordinates
Atom       X          Y          Z (Angstrom)
1.U       2.968482 9.093387 5.066539
2.Fe       1.504317 9.890579 7.350484
3.N       2.410990 10.540485 3.321458
4.N       3.484317 6.761196 5.480401
5.C       4.877387 10.936016 4.287896
6.C       5.336473 9.678609 3.789384
7.C       5.619610 8.617042 4.661743
8.C       5.391659 8.743039 6.064945
9.C       5.042127 10.029579 6.569330
  10.C       4.795841 11.115293 5.689552
  11.C       1.831524 11.465737 6.682876
  12.C       0.198364 9.466158 6.281249
  13.C       1.417673 8.265382 8.728164
  14.C       2.720577 8.846073 8.786059
  15.C       2.545444 10.224057 9.149603
  16.C       1.143654 10.470985 9.388041
  17.C       0.449418 9.264682 9.116572
  18.O       -0.799409 9.205144 5.702818
  19.C       1.133443 10.154873 2.799940
  20.C       3.002717 5.590689 4.794608
  21.C       4.388120 11.914746 3.285707
  22.H       5.443223 9.548389 2.707729
  23.H       5.951336 7.660674 4.257166
  24.C       5.348597 7.517855 6.901480
  25.H       4.921418 10.165765 7.645707
  26.H       4.463054 12.077934 6.084566
  27.O       1.998132 12.600653 6.395393
  28.C       3.118117 11.593866 2.721874
  29.C       5.138689 12.990848 2.801122
  30.C       2.689649 12.333345 1.594089
  31.H       1.755657 12.057341 1.097556
  32.C       3.454770 13.405680 1.114783
  33.H       3.093706 13.970241 0.248048
  34.C       4.666877 13.760184 1.724414
  35.H       5.253202 14.604716 1.350426
  36.H       6.111367 13.209978 3.255588
  37.C       -0.040974 10.960330 2.968880
  38.C       1.042504 8.883658 2.138605
  39.C       -0.025162 12.365480 3.578308
  40.C       -1.270503 10.445497 2.523318
  41.H       -2.174119 11.051160 2.652692
  42.C       -1.374945 9.180255 1.939368
  43.H       -2.351139 8.797836 1.623410
  44.C       -0.224326 8.411594 1.744035
  45.H       -0.309555 7.437467 1.255092
  46.C       2.300086 8.105795 1.727494
  47.H       1.001291 12.586956 3.913053
  48.C       -0.957268 12.499398 4.801196
  49.C       -0.435116 13.434444 2.538880
  50.H       -2.013650 12.340118 4.520229
  51.H       -0.872417 13.516740 5.221432
  52.H       -0.711291 11.782320 5.595783
  53.H       -1.475326 13.278768 2.200113
  54.H       0.215086 13.432582 1.650789
  55.H       -0.379249 14.439034 2.993822
  56.H       3.042176 8.122673 2.563674
  57.C       2.046335 6.629468 1.386503
  58.C       3.000742 8.799364 0.537143
  59.H       1.514519 6.094650 2.189465
  60.H       3.005916 6.113279 1.221298
  61.H       1.461893 6.533927 0.453858
  62.H       2.331741 8.798805 -0.341970
  63.H       3.920847 8.252075 0.262720
  64.H       3.268117 9.843447 0.760389
  65.C       6.178532 7.337725 8.020609
  66.C       4.385410 6.515189 6.536819
  67.H       6.899337 8.124731 8.271071
  68.C       6.118712 6.164752 8.786936
  69.H       6.777095 6.032874 9.650539
  70.C       5.211954 5.160052 8.414336
  71.H       5.153212 4.233485 8.996156
  72.C       4.363845 5.326063 7.312842
  73.H       3.655816 4.535994 7.044961
  74.C       1.623667 5.213274 4.850060
  75.C       3.907684 4.774063 4.035658
  76.C       0.605798 5.909950 5.748940
  77.C       1.185235 4.086743 4.125687
  78.H       0.130223 3.799815 4.181307
  79.C       2.059233 3.320072 3.354559
  80.H       1.693610 2.453901 2.793250
  81.C       3.411807 3.667896 3.325382
  82.H       4.109122 3.063106 2.734563
  83.C       5.410724 5.038721 3.951812
  84.H       1.023338 6.892286 6.042275
  85.C       -0.751323 6.154037 5.063925
  86.C       0.407120 5.095151 7.046965
  87.H       -0.639811 6.723845 4.126315
  88.H       -1.413165 6.733423 5.727361
  89.H       -1.266824 5.205132 4.831645
  90.H       0.026836 4.084058 6.815035
  91.H       -0.329852 5.585035 7.709487
  92.H       1.353209 4.976782 7.602671
  93.H       5.654354 5.841813 4.661730
  94.C       5.824238 5.505302 2.540637
  95.C       6.240369 3.815568 4.393057
  96.H       5.609302 4.728910 1.784769
  97.H       6.907540 5.720765 2.499511
  98.H       5.279318 6.418741 2.241150
  99.H       5.969432 3.506007 5.416361
100.H       7.316878 4.062458 4.383933
101.H       6.092565 2.950429 3.722910
102.H       1.195040 7.228066 8.484038
103.H       3.664509 8.324256 8.634401
104.H       3.339979 10.958643 9.285440
105.H       0.702179 11.422868 9.680603
106.H       -0.629683 9.118480 9.162702
<Oct03-2017> <18:20:24>  >>>> CORORT
<Oct03-2017> <18:20:25>  >>>> FITINT
<Oct03-2017> <18:20:31>  >>>> CLSMAT
<Oct03-2017> <18:20:33>  >>>> ORTHON
<Oct03-2017> <18:20:34>  >>>> GENPT
<Oct03-2017> <18:20:37>  Block Length= 128
<Oct03-2017> <18:20:38>  >>>> PTBAS
<Oct03-2017> <18:21:09>  >>>> CYCLE
<Oct03-2017> <18:21:18> 1
<Oct03-2017> <18:21:32> 2  ErrMat 2.78690537  MaxEl -0.26883169
<Oct03-2017> <18:21:45> 3  ErrMat 2.22492700  MaxEl -0.18810320
<Oct03-2017> <18:22:00> 4  ErrMat  15.07911104  MaxEl -1.85462561
<Oct03-2017> <18:22:13> 5  ErrMat 2.33874823  MaxEl  0.15050715
<Oct03-2017> <18:22:26> 6  ErrMat 7.60474832  MaxEl  0.73873262
<Oct03-2017> <18:22:40> 7  ErrMat 1.54813280  MaxEl  0.12977396
<Oct03-2017> <18:22:52> 8  ErrMat 1.36986747  MaxEl -0.15927154
<Oct03-2017> <18:23:05> 9  ErrMat 0.76242600  MaxEl  0.07386388
<Oct03-2017> <18:23:18> 10  ErrMat 0.40438005  MaxEl  0.04224802
<Oct03-2017> <18:23:30> 11  ErrMat 0.23942013  MaxEl -0.02455678
<Oct03-2017> <18:23:43> 12  ErrMat 0.16274134  MaxEl  0.01926584
<Oct03-2017> <18:23:56> 13  ErrMat 0.13907110  MaxEl  0.01756101
<Oct03-2017> <18:24:08> 14  ErrMat 0.16775643  MaxEl -0.02428336
<Oct03-2017> <18:24:21> 15  ErrMat 0.07232720  MaxEl  0.01266362
<Oct03-2017> <18:24:33> 16  ErrMat 0.07714328  MaxEl  0.01016403
<Oct03-2017> <18:24:46> 17  ErrMat 0.03469814  MaxEl -0.00546822
<Oct03-2017> <18:24:58> 18  ErrMat 0.03507228  MaxEl  0.00386796
<Oct03-2017> <18:25:11> 19  ErrMat 0.01673434  MaxEl -0.00167411
<Oct03-2017> <18:25:23> 20  ErrMat 0.01770155  MaxEl  0.00211308
<Oct03-2017> <18:25:36> 21  ErrMat 0.04328181  MaxEl  0.00561093
<Oct03-2017> <18:25:49> 22  ErrMat 0.05924574  MaxEl -0.00988840
<Oct03-2017> <18:26:01> 23  ErrMat 0.00935890  MaxEl -0.00081479
<Oct03-2017> <18:26:14> 24  ErrMat 0.00943612  MaxEl -0.00140135
<Oct03-2017> <18:26:26> 25  ErrMat 0.00969894  MaxEl  0.00136031
<Oct03-2017> <18:26:39> 26  ErrMat 0.01711121  MaxEl  0.00244327
<Oct03-2017> <18:26:51> 27  ErrMat 0.02411982  MaxEl  0.00330944
<Oct03-2017> <18:27:04> 28  ErrMat 0.02166520  MaxEl  0.00325169
<Oct03-2017> <18:27:16> 29  ErrMat 0.02557513  MaxEl  0.00348864
<Oct03-2017> <18:27:29> 30  ErrMat 0.02606807  MaxEl  0.00407857
<Oct03-2017> <18:27:31>  SLOW SCF
<Oct03-2017> <18:27:31>  ... switch to A-DIIS
<Oct03-2017> <18:27:41>    31 Err 0.12250477 Max  0.01123619
<Oct03-2017> <18:27:54>    32 Err 1.66828249 Max  0.15151658
<Oct03-2017> <18:28:07>    33 Err 0.24403412 Max  0.01768220
<Oct03-2017> <18:28:20>    34 Err 0.50511566 Max  0.04223998
<Oct03-2017> <18:28:32>    35 Err 0.10017141 Max  0.00688564
<Oct03-2017> <18:28:45>    36 Err 0.24266386 Max  0.01901051
<Oct03-2017> <18:28:57>    37 Err 0.28116890 Max  0.02306662
<Oct03-2017> <18:29:10>    38 Err 0.03808236 Max  0.00248865
<Oct03-2017> <18:29:23>    39 Err 0.05181857 Max  0.00389312
<Oct03-2017> <18:29:35>    40 Err 0.10423789 Max  0.00804440
<Oct03-2017> <18:29:48>    41 Err 0.04838711 Max  0.00316698
<Oct03-2017> <18:30:00>    42 Err 0.08952471 Max  0.00648416
<Oct03-2017> <18:30:13>    43 Err 0.02020074 Max  0.00145505
<Oct03-2017> <18:30:25>    44 Err 0.00906558 Max  0.00075842
<Oct03-2017> <18:30:38>    45 Err 0.00460374 Max  0.00032802
<Oct03-2017> <18:30:51>    46 Err 0.00105951 Max  0.00007897
<Oct03-2017> <18:31:03>    47 Err 0.00068791 Max  0.00005220
<Oct03-2017> <18:31:16>    48 Err 0.00056793 Max  0.00004151
<Oct03-2017> <18:31:29>    49 Err 0.00052936 Max  0.00003828
<Oct03-2017> <18:31:41>    50 Err 0.00044058 Max  0.00003328
<Oct03-2017> <18:31:54>    51 Err 0.00046649 Max  0.00002722
<Oct03-2017> <18:32:06>    52 Err 0.00042526 Max  0.00002646
<Oct03-2017> <18:32:19>    53 Err 0.00044289 Max  0.00002825
<Oct03-2017> <18:32:31>    54 Err 0.00024691 Max  0.00001521
<Oct03-2017> <18:32:44>    55 Err 0.00013093 Max  0.00001101
<Oct03-2017> <18:32:57>    56 Err 0.00028691 Max  0.00002495
<Oct03-2017> <18:33:09>    57 Err 0.00016934 Max  0.00000918
<Oct03-2017> <18:33:22>    58 Err 0.00007277 Max  0.00000655
<Oct03-2017> <18:33:34>    59 Err 0.00006025 Max  0.00000443
<Oct03-2017> <18:33:47>    60 Err 0.00006595 Max  0.00000354
<Oct03-2017> <18:34:00>    61 Err 0.00005230 Max  0.00000379
<Oct03-2017> <18:34:12>    62 Err 0.00005402 Max  0.00000272
<Oct03-2017> <18:34:25>    63 Err 0.00003628 Max  0.00000195
<Oct03-2017> <18:34:38>    64 Err 0.00003306 Max  0.00000198
<Oct03-2017> <18:34:51>    65 Err 0.00003975 Max  0.00000308
<Oct03-2017> <18:35:04>    66 Err 0.00001263 Max  0.00000085
<Oct03-2017> <18:35:17>    67 Err 0.00001478 Max  0.00000118
<Oct03-2017> <18:35:31>    68 Err 0.00001058 Max  0.00000062
<Oct03-2017> <18:35:44>    69 Err 0.00001522 Max  0.00000101
<Oct03-2017> <18:35:56>    70 Err 0.00000673 Max  0.00000056
<Oct03-2017> <18:35:59>  SCF converged
<Oct03-2017> <18:36:09>    71 Err 0.00000594 Max  0.00000044
<Oct03-2017> <18:36:11>  WARNING: partially occupied orbitals
<Oct03-2017> <18:36:11> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:36:11> lowest in energy. You might consider lowering the
<Oct03-2017> <18:36:11> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:36:11> occupations. In that case always check that you obtain
<Oct03-2017> <18:36:11> an aufbau solution.
<Oct03-2017> <18:36:11>  WARNING: partially occupied orbitals
<Oct03-2017> <18:36:11> Solutions with partially occupied orbitals may not be
<Oct03-2017> <18:36:11> lowest in energy. You might consider lowering the
<Oct03-2017> <18:36:11> symmetry in the input and explicitly specifying integer
<Oct03-2017> <18:36:11> occupations. In that case always check that you obtain
<Oct03-2017> <18:36:11> an aufbau solution.
<Oct03-2017> <18:36:15>  >>>> TOTEN
<Oct03-2017> <18:38:42>  >>>> POPAN
<Oct03-2017> <18:39:54>  >>>> DEBYE
<Oct03-2017> <18:39:54>  >>>> AMETS
<Oct03-2017> <18:39:56> Bond Energy       -24.76930437 a.u.
<Oct03-2017> <18:39:56> Bond Energy       -674.00706550 eV
<Oct03-2017> <18:39:56> Bond Energy    -15542.97    kcal/mol
<Oct03-2017> <18:39:56>  >>>> POPUL
<Oct03-2017> <18:41:06>  NORMAL TERMINATION
<Oct03-2017> <18:41:06>  END
<Oct03-2017> <18:41:24>  ADFNBO 2013.01  RunTime: Oct03-2017 18:41:24  Nodes: 1  Procs: 1
<Oct03-2017> <18:42:03>  NORMAL TERMINATION
<Oct03-2017> <18:42:04>  END
<Oct03-2017> <18:53:51>  ADFNBO 2013.01  RunTime: Oct03-2017 18:53:51  Nodes: 1  Procs: 1

无耻狡辩 · 发表于 Post on 2017-10-7 11:40:24

这是logfile文件

jiangning198511 · 发表于 Post on 2017-10-7 13:39:36

无耻狡辩发表于 2017-10-7 11:40
这是logfile文件

文件显示正常呀
把报错的信息发出了看看

无耻狡辩 · 发表于 Post on 2017-10-7 17:44:11

jiangning198511 发表于 2017-10-7 13:39
文件显示正常呀
把报错的信息发出了看看

没有报错信息，刚问老师了，重新提交计算，等结果在

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