求助：激发态波函数稳定性

WXX_STUDENT · 发表于 Post on 2021-11-24 09:16:34

老师，您好：
我在优化金属有机络合物的时候，基态的时候优化了结构，测试了波函数是稳定的，并且结构没有虚频。
然后，我又去优化激发态的结构（scf收敛了），之后我又去测试波函数的稳定性，输出文件报错。
发现输出文件：
The wavefunction has an RHF -> UHF instability.
我不知道如何去解决这个问题了，是重新再去优化一下激发态的结构嘛？
希望能得到老师的指点，谢谢老师。

zjxitcc · 发表于 Post on 2021-11-24 10:05:49

TDDFT直接使用基态DFT的轨道，因此不存在“检验TDDFT激发态波函数稳定性”这种东西；但有“激发态几何结构下的基态波函数”，也有“检验激发态几何结构下的基态波函数的稳定性”。

输出文件报错，就应该贴出报错提示，先解决报错。注意“The wavefunction has an RHF -> UHF instability”不是报错信息，而应该看做一种提示，或者正常输出内容。如果没有报错，就写上关键词stable=opt，获得稳定的波函数，然后读取该稳定波函数，继续做结构优化。然后再检验一次波函数稳定性，稳定的话，做频率分析，完成计算。

WXX_STUDENT · 发表于 Post on 2021-11-24 10:46:44

zjxitcc 发表于 2021-11-24 10:05
TDDFT直接使用基态DFT的轨道，因此不存在“检验TDDFT激发态波函数稳定性”这种东西；但有“激发态几何结构 ...

谢谢老师的指点，
但是老师我对“激发态几何结构下的基态波函数”不太理解，这块是指DFT的基态波函数嘛？
老师您的意思是不是，我是拿DFT计算的结构去计算TDDFT，由于我之前DFT检验过波函数的稳定性之后，就不用再检验TDDFT的波函数的稳定性了呢？
希望得到老师的回答，谢谢老师

zjxitcc · 发表于 Post on 2021-11-24 10:54:19

本帖最后由 zjxitcc 于 2021-11-24 10:56 编辑

WXX_STUDENT 发表于 2021-11-24 10:46
谢谢老师的指点，
但是老师我对“激发态几何结构下的基态波函数”不太理解，这块是指DFT的基态波函数嘛 ...

不是“不用再检验TDDFT的波函数的稳定性”，而是不存在“检验TDDFT的波函数的稳定性”这种说法，你无法检验一个确定不存在的东西的稳定性。如果你实在不理解，就把自己问题里所涉及到的结构全部标个号（1,2, ...），然后让回答者告诉你该用哪个结构做什么。

WXX_STUDENT · 发表于 Post on 2021-11-24 12:48:27

zjxitcc 发表于 2021-11-24 10:54
不是“不用再检验TDDFT的波函数的稳定性”，而是不存在“检验TDDFT的波函数的稳定性”这种说法，你无法检 ...

老师，我终究是最难带的学生了（我还是不太明白是什么意思，估计是对DFT,TDDFT解波函数那块的物理意义还是没弄清楚）
我现在想先去和实验上去比对荧光光谱，按照sob老师帖子中给出的，计算荧光光谱，需要先去得到激发态的几何结构。
所以我用的基态结构的最小点的结构作为激发态结构的初猜结构。
我就去优化了激发态结构（计算正常结束了，得到了4个yes）
所以我同样想去测试一下“优化了激发态结构”波函数的稳定性，但是我从gaussianview里面发现测试稳定性那个选项不能选择，所以我手动加上了关键词去测试稳定性。（是不是其实这步是不要进行的？直接去算荧光光谱就可以呢？）

然后发现计算报错，没有正常结束。
结尾出现 Error termination in NtrErr:
            NtrErr Called from FileIO.
我就去对比http://bbs.keinsci.com/thread-4829-1-1.html去找错误的原因。

1PDM for each excited state written to RWF  633
Ground to excited state transition densities written to RWF  633

Eigenvectors of the stability matrix:

Eigenvector 1:    Triplet-A Eigenvalue=-0.1870740  <S**2>=2.000
   174 ->192       -0.11193
   177 ->192       0.10872
   177 ->193       -0.41689
   179 ->192       0.38149

Eigenvector 2:    Triplet-A Eigenvalue=-0.1863323  <S**2>=2.000
   170 ->190       -0.25423
   170 ->191       0.35428
   171 ->188       -0.14757
   171 ->190       0.26937
   171 ->191       0.22115
   175 ->190       0.13906
   177 ->193       0.10653

Eigenvector 3:    Triplet-A Eigenvalue=-0.1779424  <S**2>=2.000
   168 ->194       0.23908
   174 ->196       -0.10753
   181 ->189       -0.12545
   181 ->196       -0.15470
   182 ->189       0.12122
   182 ->194       -0.37336
   184 ->189       -0.20991
   184 ->196       -0.13224

Eigenvector 4:    Singlet-A Eigenvalue= 0.0873199  <S**2>=0.000
   185 ->186       0.69648

Eigenvector 5:    Singlet-A Eigenvalue= 0.0981056  <S**2>=0.000
   184 ->186       0.70523

Eigenvector 6:    Singlet-A Eigenvalue= 0.1058383  <S**2>=0.000
   185 ->187       0.70643
The wavefunction has an RHF -> UHF instability.
Leave Link  914 at Tue Nov 23 18:55:16 2021, MaxMem= 536870912 cpu:          52513.8 elap:          13139.1
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l508.exe)
Two-electron integrals replicated using symmetry.
Tight linear equation convergence will be used.
UB3LYP wavefunction.
Quadratic Convergence SCF Method.
Line search only if initial step raises energy.
Fock matrices will be formed incrementally for  20 cycles.
Perform preliminary linear searches along instability eigenvector.
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)=  -554 Len=    111185 IPos=          0 Q= 47503070769016

zjxitcc · 发表于 Post on 2021-11-24 12:59:27

WXX_STUDENT 发表于 2021-11-24 12:48
老师，我终究是最难带的学生了（我还是不太明白是什么意思，估计是对DFT,TDDFT解波函数那块的物理意义还 ...

这样是看不出问题的，你得同时贴出你的输入文件关键词，包括内存、核数，即除了坐标外的所有信息你都要提供。另外，关键词直接手写，不要借助于GaussView点鼠标（那是给入门新手体验用的）选择。

WXX_STUDENT · 发表于 Post on 2021-11-24 14:10:39

******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=4GB
%chk=JFT_stable_SAVE32_stable_opt.chk
-----------------------------
#p stable=opt td b3lyp/genecp

ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
ITRead=  0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1
NAtoms=    81 NQM=    81 NQMF=    0 NMMI=    0 NMMIF=    0
            NMic=    0 NMicF=    0.
                  Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom       1          2          3          4          5          6          7          8          9       10
IAtWgt=       64       16       12       12       12       12       12       12          1          1
AtmWgt=  63.9291454  15.9949146  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000 1.0078250 1.0078250
NucSpn=          0          0          0          0          0          0          0          0          1          1
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc=  30.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000

  Atom       11       12       13       14       15       16       17       18       19       20
IAtWgt=          1          1       14       32       12       12       12       12       12       12
AtmWgt= 1.0078250 1.0078250  14.0030740  31.9720718  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000
NucSpn=          1          1          2          0          0          0          0          0          0          0
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 7.0000000  16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000

  Atom       21       22       23       24       25       26       27       28       29       30
IAtWgt=          1       12          1          1       12          1       12       12       12       12
AtmWgt= 1.0078250  12.0000000 1.0078250 1.0078250  12.0000000 1.0078250  12.0000000  12.0000000  12.0000000  12.0000000
NucSpn=          1          0          1          1          0          1          0          0          0          0
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000

  Atom       31       32       33       34       35       36       37       38       39       40
IAtWgt=       12       12          1          1          1          1       14       32       12       12
AtmWgt=  12.0000000  12.0000000 1.0078250 1.0078250 1.0078250 1.0078250  14.0030740  31.9720718  12.0000000  12.0000000
NucSpn=          0          0          1          1          1          1          2          0          0          0
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000  16.0000000 6.0000000 6.0000000

  Atom       41       42       43       44       45       46       47       48       49       50
IAtWgt=       12       12       12       12          1       12          1          1       12          1
AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000 1.0078250  12.0000000 1.0078250 1.0078250  12.0000000 1.0078250
NucSpn=          0          0          0          0          1          0          1          1          0          1
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000

  Atom       51       52       53       54       55       56       57       58       59       60
IAtWgt=       16       14       12          1          1       12       12       12       12          1
AtmWgt=  15.9949146  14.0030740  12.0000000 1.0078250 1.0078250  12.0000000  12.0000000  12.0000000  12.0000000 1.0078250
NucSpn=          0          2          0          1          1          0          0          0          0          1
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.4037610 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460
AtZNuc= 8.0000000 7.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000

  Atom       61       62       63       64       65       66       67       68       69       70
IAtWgt=       12          1       12          1          1          1       14       12          1          1
AtmWgt=  12.0000000 1.0078250  12.0000000 1.0078250 1.0078250 1.0078250  14.0030740  12.0000000 1.0078250 1.0078250
NucSpn=          0          1          0          1          1          1          2          0          1          1
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000

  Atom       71       72       73       74       75       76       77       78       79       80
IAtWgt=       12       12       12       12          1       12          1       12          1          1
AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000 1.0078250  12.0000000 1.0078250  12.0000000 1.0078250 1.0078250
NucSpn=          0          0          0          0          1          0          1          0          1          1
AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000

  Atom       81
IAtWgt=          1
AtmWgt= 1.0078250
NucSpn=          1
AtZEff=  -0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link  101 at Tue Nov 23 14:57:02 2021, MaxMem= 536870912 cpu:             0.5 elap:             0.2
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l202.exe)
Stoichiometry C42H30N4O2S2Zn
Framework group  C1[X(C42H30N4O2S2Zn)]
Deg. of freedom 237
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1

Rotational constants (GHZ):          0.0539068          0.0457862          0.0334940
Leave Link  202 at Tue Nov 23 14:57:02 2021, MaxMem= 536870912 cpu:             0.1 elap:             0.1
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l301.exe)
General basis read from cards:  (5D, 7F)
Centers:    3    4    5    6    7    8    15    16    17    18
Centers:    19    20    22    25    27    28    29    30    31    32
Centers:    39    40    41    42    43    44    46    49    53    56
Centers:    57    58    59    61    63    68    71    72    73    74
Centers:    76    78    9    10    11    12    21    23    24    26
Centers:    33    34    35    36    45    47    48    50    54    55
Centers:    60    62    64    65    66    69    70    75    77    79
Centers:    80    81    2    51    13    37    52    67    14    38
6-31G(d)
****
Centers:    1
Lanl2DZ
****
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       30          12
                                    F and up
                                                   1    386.7379660    -18.00000000 0.00000000
                                                   2    72.8587359    -124.35274030 0.00000000
                                                   2    15.9066170    -30.66018220 0.00000000
                                                   2       4.3502340    -10.63589890 0.00000000
                                                   2       1.2842199    -0.76836230 0.00000000
                                    S - F
                                                   0    19.0867858       3.00000000 0.00000000
                                                   1       5.0231080    22.52342250 0.00000000
                                                   2       1.2701744    48.44659420 0.00000000
                                                   2       1.0671287    -44.55601190 0.00000000
                                                   2       0.9264190    12.99839580 0.00000000
                                    P - F
                                                   0    43.4927750       5.00000000 0.00000000
                                                   1    20.8692669    20.74355890 0.00000000
                                                   2    21.7118378    90.30271580 0.00000000
                                                   2       6.3616915    74.66103160 0.00000000
                                                   2       1.2291195       9.88944240 0.00000000
                                    D - F
                                                   2    13.5851800    -4.84903590 0.00000000
                                                   2       9.8373050       3.69133790 0.00000000
                                                   2       0.8373113    -0.50373190 0.00000000
2       8
                                 No pseudopotential on this center.
3       6
                                 No pseudopotential on this center.
4       6
                                 No pseudopotential on this center.
5       6
                                 No pseudopotential on this center.
6       6
                                 No pseudopotential on this center.
7       6
                                 No pseudopotential on this center.
8       6
                                 No pseudopotential on this center.
9       1
                                 No pseudopotential on this center.
10       1
                                 No pseudopotential on this center.
11       1
                                 No pseudopotential on this center.
12       1
                                 No pseudopotential on this center.
13       7
                                 No pseudopotential on this center.
14       16
                                 No pseudopotential on this center.
15       6
                                 No pseudopotential on this center.
16       6
                                 No pseudopotential on this center.
17       6
                                 No pseudopotential on this center.
18       6
                                 No pseudopotential on this center.
19       6
                                 No pseudopotential on this center.
20       6
                                 No pseudopotential on this center.
21       1
                                 No pseudopotential on this center.
22       6
                                 No pseudopotential on this center.
23       1
                                 No pseudopotential on this center.
24       1
                                 No pseudopotential on this center.
25       6
                                 No pseudopotential on this center.
26       1
                                 No pseudopotential on this center.
27       6
                                 No pseudopotential on this center.
28       6
                                 No pseudopotential on this center.
29       6
                                 No pseudopotential on this center.
30       6
                                 No pseudopotential on this center.
31       6
                                 No pseudopotential on this center.
32       6
                                 No pseudopotential on this center.
33       1
                                 No pseudopotential on this center.
34       1
                                 No pseudopotential on this center.
35       1
                                 No pseudopotential on this center.
36       1
                                 No pseudopotential on this center.
37       7
                                 No pseudopotential on this center.
38       16
                                 No pseudopotential on this center.
39       6
                                 No pseudopotential on this center.
40       6
                                 No pseudopotential on this center.
41       6
                                 No pseudopotential on this center.
42       6
                                 No pseudopotential on this center.
43       6
                                 No pseudopotential on this center.
44       6
                                 No pseudopotential on this center.
45       1
                                 No pseudopotential on this center.
46       6
                                 No pseudopotential on this center.
47       1
                                 No pseudopotential on this center.
48       1
                                 No pseudopotential on this center.
49       6
                                 No pseudopotential on this center.
50       1
                                 No pseudopotential on this center.
51       8
                                 No pseudopotential on this center.
52       7
                                 No pseudopotential on this center.
53       6
                                 No pseudopotential on this center.
54       1
                                 No pseudopotential on this center.
55       1
                                 No pseudopotential on this center.
56       6
                                 No pseudopotential on this center.
57       6
                                 No pseudopotential on this center.
58       6
                                 No pseudopotential on this center.
59       6
                                 No pseudopotential on this center.
60       1
                                 No pseudopotential on this center.
61       6
                                 No pseudopotential on this center.
62       1
                                 No pseudopotential on this center.
63       6
                                 No pseudopotential on this center.
64       1
                                 No pseudopotential on this center.
65       1
                                 No pseudopotential on this center.
66       1
                                 No pseudopotential on this center.
67       7
                                 No pseudopotential on this center.
68       6
                                 No pseudopotential on this center.
69       1
                                 No pseudopotential on this center.
70       1
                                 No pseudopotential on this center.
71       6
                                 No pseudopotential on this center.
72       6
                                 No pseudopotential on this center.
73       6
                                 No pseudopotential on this center.
74       6
                                 No pseudopotential on this center.
75       1
                                 No pseudopotential on this center.
76       6
                                 No pseudopotential on this center.
77       1
                                 No pseudopotential on this center.
78       6
                                 No pseudopotential on this center.
79       1
                                 No pseudopotential on this center.
80       1
                                 No pseudopotential on this center.
81       1
                                 No pseudopotential on this center.
======================================================================================================
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are 838 symmetry adapted cartesian basis functions of A symmetry.
There are 786 symmetry adapted basis functions of A symmetry.
786 basis functions,  1607 primitive gaussians, 838 cartesian basis functions
185 alpha electrons    185 beta electrons
   nuclear repulsion energy    6965.7585773058 Hartrees.
IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms= 81 NActive= 81 NUniq= 81 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link  301 at Tue Nov 23 14:57:02 2021, MaxMem= 536870912 cpu:             0.5 elap:             0.2
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 36046 NPrTT=  240805 LenC2= 24477 LenP2D= 78594.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 786 RedAO= T EigKep=  4.01D-04  NBF= 786
NBsUse= 786 1.00D-06 EigRej= -1.00D+00 NBFU= 786
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          5 IRanWt=       -1 IRanGd=          0 AccXCQ= 0.00D+00.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM= 800 800 800 800 800 MxSgAt= 81 MxSgA2= 81.
Leave Link  302 at Tue Nov 23 14:57:09 2021, MaxMem= 536870912 cpu:             26.2 elap:             6.7
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Tue Nov 23 14:57:09 2021, MaxMem= 536870912 cpu:             0.7 elap:             0.3
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l308.exe)
Leave Link  308 at Tue Nov 23 14:57:10 2021, MaxMem= 536870912 cpu:             1.1 elap:             0.4
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l401.exe)
ExpMin= 3.51D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -2850.26674397753
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link  401 at Tue Nov 23 14:57:40 2021, MaxMem= 536870912 cpu:          121.6 elap:             30.5
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot= 536870912 LenX= 535452631 LenY= 534749549
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.
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 800000000 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
E= -2848.85751880628
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -2848.85751880628    IErMin= 1 ErrMin= 3.06D-02
ErrMax= 3.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    0.189 Goal= None Shift= 0.000
GapD= 0.189 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.67D-03 MaxDP=2.38D-01             OVMax= 3.50D-01

Cycle 2  Pass 1  IDiag  1:
RMSU=  9.09D-04 CP:  9.91D-01
E= -2849.27518106889    Delta-E=    -0.417662262611 Rises=F Damp=T
DIIS: error= 1.68D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -2849.27518106889    IErMin= 2 ErrMin= 1.68D-02
ErrMax= 1.68D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 1.12D+00
IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01
Coeff-Com: -0.660D+00 0.166D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    -0.549D+00 0.155D+01
Gap=    0.135 Goal= None Shift= 0.000
RMSDP=1.25D-03 MaxDP=4.74D-02 DE=-4.18D-01 OVMax= 3.55D-01

Cycle 3  Pass 1  IDiag  1:
RMSU=  1.19D-03 CP:  9.71D-01  1.31D+00
E= -2849.88006144918    Delta-E=    -0.604880380291 Rises=F Damp=F
DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -2849.88006144918    IErMin= 3 ErrMin= 1.03D-02
ErrMax= 1.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 2.53D-01
IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
Coeff-Com: -0.437D+00 0.101D+01 0.425D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff:    -0.392D+00 0.908D+00 0.484D+00
Gap=    0.124 Goal= None Shift= 0.000
RMSDP=8.11D-04 MaxDP=5.96D-02 DE=-6.05D-01 OVMax= 1.47D-01

Cycle 4  Pass 1  IDiag  1:
RMSU=  5.61D-04 CP:  9.73D-01  1.52D+00  5.34D-01
E= -2850.02319945076    Delta-E=    -0.143138001584 Rises=F Damp=F
DIIS: error= 4.81D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -2850.02319945076    IErMin= 4 ErrMin= 4.81D-03
ErrMax= 4.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-02 BMatP= 1.58D-01
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.81D-02
Coeff-Com: -0.155D+00 0.347D+00 0.313D+00 0.495D+00
Coeff-En: 0.000D+00 0.000D+00 0.182D+00 0.818D+00
Coeff:    -0.147D+00 0.330D+00 0.307D+00 0.511D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=3.06D-04 MaxDP=2.25D-02 DE=-1.43D-01 OVMax= 5.32D-02

Cycle 5  Pass 1  IDiag  1:
RMSU=  1.78D-04 CP:  9.73D-01  1.45D+00  6.53D-01  6.53D-01
E= -2850.05049026215    Delta-E=    -0.027290811386 Rises=F Damp=F
DIIS: error= 1.53D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -2850.05049026215    IErMin= 5 ErrMin= 1.53D-03
ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.14D-02
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
Coeff-Com: -0.399D-01 0.836D-01 0.140D+00 0.348D+00 0.468D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.127D+00 0.873D+00
Coeff:    -0.393D-01 0.823D-01 0.138D+00 0.345D+00 0.474D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=1.13D-04 MaxDP=8.75D-03 DE=-2.73D-02 OVMax= 1.88D-02

Cycle 6  Pass 1  IDiag  1:
RMSU=  6.84D-05 CP:  9.73D-01  1.47D+00  6.38D-01  7.07D-01  5.45D-01
E= -2850.05461094254    Delta-E=    -0.004120680394 Rises=F Damp=F
DIIS: error= 6.18D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -2850.05461094254    IErMin= 6 ErrMin= 6.18D-04
ErrMax= 6.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 4.56D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03
Coeff-Com: -0.553D-02 0.797D-02 0.405D-01 0.137D+00 0.296D+00 0.524D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.648D-01 0.935D+00
Coeff:    -0.550D-02 0.792D-02 0.402D-01 0.136D+00 0.295D+00 0.526D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=3.69D-05 MaxDP=3.23D-03 DE=-4.12D-03 OVMax= 5.44D-03

Cycle 7  Pass 1  IDiag  1:
RMSU=  2.21D-05 CP:  9.73D-01  1.47D+00  6.47D-01  7.09D-01  5.99D-01
                  CP:  6.37D-01
E= -2850.05499242255    Delta-E=    -0.000381480007 Rises=F Damp=F
DIIS: error= 1.41D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -2850.05499242255    IErMin= 7 ErrMin= 1.41D-04
ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.49D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
Coeff-Com:  0.626D-03-0.334D-02 0.734D-02 0.379D-01 0.116D+00 0.304D+00
Coeff-Com:  0.537D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.512D-01
Coeff-En: 0.949D+00
Coeff:    0.626D-03-0.333D-02 0.733D-02 0.379D-01 0.116D+00 0.303D+00
Coeff:    0.538D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=1.23D-05 MaxDP=8.95D-04 DE=-3.81D-04 OVMax= 1.76D-03

Cycle 8  Pass 1  IDiag  1:
RMSU=  7.32D-06 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.09D-01
                  CP:  6.86D-01  6.03D-01
E= -2850.05503421585    Delta-E=    -0.000041793304 Rises=F Damp=F
DIIS: error= 6.28D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -2850.05503421585    IErMin= 8 ErrMin= 6.28D-05
ErrMax= 6.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 4.26D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.828D-03-0.268D-02 0.145D-02 0.125D-01 0.490D-01 0.142D+00
Coeff-Com:  0.330D+00 0.467D+00
Coeff:    0.828D-03-0.268D-02 0.145D-02 0.125D-01 0.490D-01 0.142D+00
Coeff:    0.330D+00 0.467D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=4.04D-06 MaxDP=3.34D-04 DE=-4.18D-05 OVMax= 7.12D-04

Cycle 9  Pass 1  IDiag  1:
RMSU=  2.36D-06 CP:  9.73D-01  1.47D+00  6.46D-01  7.12D-01  6.10D-01
                  CP:  6.90D-01  6.67D-01  6.01D-01
E= -2850.05503943831    Delta-E=    -0.000005222457 Rises=F Damp=F
DIIS: error= 1.98D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -2850.05503943831    IErMin= 9 ErrMin= 1.98D-05
ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 5.26D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.391D-03-0.925D-03-0.536D-03-0.361D-03 0.621D-02 0.231D-01
Coeff-Com:  0.917D-01 0.262D+00 0.619D+00
Coeff:    0.391D-03-0.925D-03-0.536D-03-0.361D-03 0.621D-02 0.231D-01
Coeff:    0.917D-01 0.262D+00 0.619D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=1.22D-04 DE=-5.22D-06 OVMax= 2.42D-04

Cycle  10  Pass 1  IDiag  1:
RMSU=  9.81D-07 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.11D-01
                  CP:  6.89D-01  6.67D-01  6.87D-01  7.46D-01
E= -2850.05503992660    Delta-E=    -0.000000488286 Rises=F Damp=F
DIIS: error= 8.36D-06 at cycle  10 NSaved=  10.
NSaved=10 IEnMin=10 EnMin= -2850.05503992660    IErMin=10 ErrMin= 8.36D-06
ErrMax= 8.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 5.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.164D-03-0.299D-03-0.446D-03-0.150D-02-0.109D-02-0.518D-03
Coeff-Com:  0.223D-01 0.111D+00 0.386D+00 0.485D+00
Coeff:    0.164D-03-0.299D-03-0.446D-03-0.150D-02-0.109D-02-0.518D-03
Coeff:    0.223D-01 0.111D+00 0.386D+00 0.485D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=5.33D-07 MaxDP=3.70D-05 DE=-4.88D-07 OVMax= 8.37D-05

Cycle  11  Pass 1  IDiag  1:
RMSU=  3.13D-07 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.11D-01
                  CP:  6.90D-01  6.73D-01  6.91D-01  8.10D-01  6.18D-01
E= -2850.05504002125    Delta-E=    -0.000000094655 Rises=F Damp=F
DIIS: error= 3.01D-06 at cycle  11 NSaved=  11.
NSaved=11 IEnMin=11 EnMin= -2850.05504002125    IErMin=11 ErrMin= 3.01D-06
ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 1.01D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.465D-04-0.605D-04-0.179D-03-0.806D-03-0.131D-02-0.288D-02
Coeff-Com:  0.205D-02 0.314D-01 0.149D+00 0.280D+00 0.543D+00
Coeff:    0.465D-04-0.605D-04-0.179D-03-0.806D-03-0.131D-02-0.288D-02
Coeff:    0.205D-02 0.314D-01 0.149D+00 0.280D+00 0.543D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=1.79D-07 MaxDP=1.01D-05 DE=-9.47D-08 OVMax= 3.22D-05

Cycle  12  Pass 1  IDiag  1:
RMSU=  1.14D-07 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.11D-01
                  CP:  6.90D-01  6.74D-01  6.95D-01  8.21D-01  6.50D-01
                  CP:  6.06D-01
E= -2850.05504002925    Delta-E=    -0.000000007994 Rises=F Damp=F
DIIS: error= 7.07D-07 at cycle  12 NSaved=  12.
NSaved=12 IEnMin=12 EnMin= -2850.05504002925    IErMin=12 ErrMin= 7.07D-07
ErrMax= 7.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 9.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.659D-06 0.166D-04-0.352D-04-0.267D-03-0.669D-03-0.179D-02
Coeff-Com: -0.275D-02-0.587D-04 0.265D-01 0.867D-01 0.323D+00 0.569D+00
Coeff:    -0.659D-06 0.166D-04-0.352D-04-0.267D-03-0.669D-03-0.179D-02
Coeff:    -0.275D-02-0.587D-04 0.265D-01 0.867D-01 0.323D+00 0.569D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=6.42D-08 MaxDP=3.54D-06 DE=-7.99D-09 OVMax= 9.84D-06

Cycle  13  Pass 1  IDiag  1:
RMSU=  3.43D-08 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.11D-01
                  CP:  6.90D-01  6.74D-01  6.97D-01  8.24D-01  6.65D-01
                  CP:  7.10D-01  6.76D-01
E= -2850.05504003040    Delta-E=    -0.000000001153 Rises=F Damp=F
DIIS: error= 2.84D-07 at cycle  13 NSaved=  13.
NSaved=13 IEnMin=13 EnMin= -2850.05504003040    IErMin=13 ErrMin= 2.84D-07
ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.382D-05 0.128D-04-0.156D-05-0.702D-04-0.228D-03-0.675D-03
Coeff-Com: -0.161D-02-0.304D-02 0.126D-02 0.229D-01 0.133D+00 0.316D+00
Coeff-Com:  0.533D+00
Coeff:    -0.382D-05 0.128D-04-0.156D-05-0.702D-04-0.228D-03-0.675D-03
Coeff:    -0.161D-02-0.304D-02 0.126D-02 0.229D-01 0.133D+00 0.316D+00
Coeff:    0.533D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=2.19D-08 MaxDP=1.23D-06 DE=-1.15D-09 OVMax= 4.50D-06

Cycle  14  Pass 1  IDiag  1:
RMSU=  1.48D-08 CP:  9.73D-01  1.47D+00  6.47D-01  7.12D-01  6.11D-01
                  CP:  6.90D-01  6.74D-01  6.96D-01  8.26D-01  6.65D-01
                  CP:  7.11D-01  7.34D-01  6.43D-01
E= -2850.05504003110    Delta-E=    -0.000000000704 Rises=F Damp=F
DIIS: error= 1.06D-07 at cycle  14 NSaved=  14.
NSaved=14 IEnMin=14 EnMin= -2850.05504003110    IErMin=14 ErrMin= 1.06D-07
ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.217D-05 0.538D-05 0.411D-05-0.517D-05-0.426D-04-0.146D-03
Coeff-Com: -0.551D-03-0.179D-02-0.286D-02 0.111D-02 0.314D-01 0.991D-01
Coeff-Com:  0.313D+00 0.561D+00
Coeff:    -0.217D-05 0.538D-05 0.411D-05-0.517D-05-0.426D-04-0.146D-03
Coeff:    -0.551D-03-0.179D-02-0.286D-02 0.111D-02 0.314D-01 0.991D-01
Coeff:    0.313D+00 0.561D+00
Gap=    0.103 Goal= None Shift= 0.000
RMSDP=8.25D-09 MaxDP=4.64D-07 DE=-7.04D-10 OVMax= 1.64D-06

SCF Done:  E(RB3LYP) =  -2850.05504003    A.U. after 14 cycles
         NFock= 14  Conv=0.83D-08    -V/T= 1.9881
KE= 2.884509401301D+03 PE=-2.068054964875D+04 EE= 7.980226630116D+03
Leave Link  502 at Tue Nov 23 15:16:15 2021, MaxMem= 536870912 cpu:          4452.6 elap:          1114.4
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A)
The electronic state is 1-A.

WXX_STUDENT · 发表于 Post on 2021-11-24 14:11:31

lpha  occ. eigenvalues --  -88.87214 -88.87023 -19.12846 -19.12687 -14.37760
Alpha  occ. eigenvalues --  -14.36358 -14.31072 -14.30560 -10.27467 -10.25842
Alpha  occ. eigenvalues --  -10.25568 -10.25534 -10.24141 -10.23891 -10.23332
Alpha  occ. eigenvalues --  -10.22777 -10.21752 -10.20887 -10.20831 -10.20751
Alpha  occ. eigenvalues --  -10.20721 -10.20681 -10.20523 -10.20471 -10.20016
Alpha  occ. eigenvalues --  -10.19853 -10.19679 -10.19625 -10.19571 -10.19395
Alpha  occ. eigenvalues --  -10.19237 -10.19045 -10.18978 -10.18847 -10.18839
Alpha  occ. eigenvalues --  -10.18808 -10.18755 -10.18750 -10.18749 -10.18704
Alpha  occ. eigenvalues --  -10.18304 -10.17884 -10.17765 -10.17432 -10.17370
Alpha  occ. eigenvalues --  -10.17199 -10.17106 -10.16955 -10.16817 -10.16654
Alpha  occ. eigenvalues -- -7.94589  -7.94352  -5.90937  -5.90695  -5.90584
Alpha  occ. eigenvalues -- -5.90345  -5.90186  -5.89962  -1.01590  -1.01324
Alpha  occ. eigenvalues -- -0.95148  -0.94794  -0.94365  -0.93611  -0.87598
Alpha  occ. eigenvalues -- -0.85896  -0.85176  -0.84934  -0.83150  -0.82495
Alpha  occ. eigenvalues -- -0.79937  -0.78963  -0.77981  -0.77777  -0.77140
Alpha  occ. eigenvalues -- -0.76663  -0.76561  -0.74789  -0.74490  -0.74004
Alpha  occ. eigenvalues -- -0.72092  -0.71437  -0.70983  -0.70371  -0.69767
Alpha  occ. eigenvalues -- -0.69649  -0.65173  -0.64217  -0.63452  -0.63153
Alpha  occ. eigenvalues -- -0.62815  -0.61174  -0.61126  -0.60995  -0.60508
Alpha  occ. eigenvalues -- -0.60175  -0.60020  -0.59873  -0.59028  -0.58724
Alpha  occ. eigenvalues -- -0.58651  -0.57967  -0.57571  -0.57087  -0.56118
Alpha  occ. eigenvalues -- -0.55016  -0.54939  -0.53622  -0.52004  -0.51026
Alpha  occ. eigenvalues -- -0.50693  -0.50466  -0.49958  -0.49352  -0.48577
Alpha  occ. eigenvalues -- -0.48396  -0.47498  -0.47151  -0.47064  -0.46989
Alpha  occ. eigenvalues -- -0.46518  -0.46420  -0.46332  -0.45463  -0.45038
Alpha  occ. eigenvalues -- -0.44663  -0.44223  -0.44029  -0.43984  -0.43718
Alpha  occ. eigenvalues -- -0.43259  -0.42924  -0.42334  -0.41966  -0.41768
Alpha  occ. eigenvalues -- -0.41592  -0.41553  -0.41268  -0.40622  -0.40156
Alpha  occ. eigenvalues -- -0.39936  -0.39484  -0.39286  -0.38578  -0.38151
Alpha  occ. eigenvalues -- -0.38001  -0.37549  -0.36926  -0.36807  -0.36691
Alpha  occ. eigenvalues -- -0.36459  -0.36240  -0.36118  -0.35864  -0.35442
Alpha  occ. eigenvalues -- -0.34800  -0.34652  -0.34412  -0.34341  -0.33932
Alpha  occ. eigenvalues -- -0.33377  -0.33245  -0.32852  -0.31878  -0.31866
Alpha  occ. eigenvalues -- -0.31685  -0.31561  -0.28096  -0.27888  -0.27373
Alpha  occ. eigenvalues -- -0.27263  -0.26403  -0.26269  -0.26164  -0.26035
Alpha  occ. eigenvalues -- -0.25494  -0.25373  -0.25132  -0.25035  -0.22802
Alpha  occ. eigenvalues -- -0.22355  -0.21522  -0.21249  -0.19565  -0.18453
Alpha virt. eigenvalues -- -0.08135  -0.06322  -0.03821  -0.03078  -0.02875
Alpha virt. eigenvalues -- -0.02344  -0.01073  -0.00401 0.01303 0.01866
Alpha virt. eigenvalues -- 0.02673 0.02729 0.03203 0.03284 0.03828
Alpha virt. eigenvalues -- 0.04428 0.05195 0.05954 0.06254 0.06999
Alpha virt. eigenvalues -- 0.07267 0.07457 0.08052 0.08350 0.08871
Alpha virt. eigenvalues -- 0.09946 0.10583 0.10965 0.11685 0.11775
Alpha virt. eigenvalues -- 0.12444 0.12779 0.13715 0.13890 0.13966
Alpha virt. eigenvalues -- 0.14072 0.14464 0.14792 0.15038 0.15488
Alpha virt. eigenvalues -- 0.15726 0.16207 0.16269 0.16502 0.16732
Alpha virt. eigenvalues -- 0.17282 0.17555 0.17766 0.17936 0.18104
Alpha virt. eigenvalues -- 0.18187 0.18388 0.18671 0.18836 0.19060
Alpha virt. eigenvalues -- 0.19255 0.19334 0.19527 0.19568 0.19779
Alpha virt. eigenvalues -- 0.19864 0.20540 0.21545 0.22320 0.22849
Alpha virt. eigenvalues -- 0.23234 0.24065 0.24356 0.24674 0.24785
Alpha virt. eigenvalues -- 0.26232 0.27252 0.27606 0.27773 0.28194
Alpha virt. eigenvalues -- 0.28441 0.28575 0.28771 0.29011 0.29729
Alpha virt. eigenvalues -- 0.29952 0.30452 0.30927 0.30980 0.31926
Alpha virt. eigenvalues -- 0.32425 0.32509 0.32775 0.32948 0.33284
Alpha virt. eigenvalues -- 0.33617 0.33754 0.34278 0.35487 0.35595
Alpha virt. eigenvalues -- 0.37787 0.37967 0.38314 0.38649 0.39415
Alpha virt. eigenvalues -- 0.39943 0.40279 0.40451 0.40994 0.41146
Alpha virt. eigenvalues -- 0.41335 0.41730 0.44182 0.45386 0.45909
Alpha virt. eigenvalues -- 0.46314 0.48015 0.48287 0.48570 0.49922
Alpha virt. eigenvalues -- 0.50175 0.50685 0.50878 0.51171 0.51970
Alpha virt. eigenvalues -- 0.52102 0.52458 0.52700 0.53276 0.53736
Alpha virt. eigenvalues -- 0.53805 0.54047 0.54194 0.54597 0.54725
Alpha virt. eigenvalues -- 0.54925 0.55485 0.55598 0.55794 0.55954
Alpha virt. eigenvalues -- 0.56095 0.56301 0.56790 0.56953 0.57080
Alpha virt. eigenvalues -- 0.57395 0.57478 0.57841 0.58108 0.58295
Alpha virt. eigenvalues -- 0.58716 0.58731 0.58891 0.58984 0.59553
Alpha virt. eigenvalues -- 0.59840 0.59922 0.60124 0.60360 0.60431
Alpha virt. eigenvalues -- 0.60625 0.60876 0.61089 0.61362 0.61487
Alpha virt. eigenvalues -- 0.61526 0.61593 0.61957 0.62071 0.62156
Alpha virt. eigenvalues -- 0.62358 0.62439 0.62524 0.62738 0.62842
Alpha virt. eigenvalues -- 0.62996 0.63208 0.63350 0.63460 0.63557
Alpha virt. eigenvalues -- 0.64018 0.64139 0.64417 0.64761 0.65356
Alpha virt. eigenvalues -- 0.65696 0.66117 0.66518 0.66882 0.67064
Alpha virt. eigenvalues -- 0.67430 0.67939 0.68600 0.69227 0.69897
Alpha virt. eigenvalues -- 0.70337 0.70657 0.70888 0.71245 0.71898
Alpha virt. eigenvalues -- 0.72152 0.73242 0.73765 0.74491 0.74989
Alpha virt. eigenvalues -- 0.75245 0.75817 0.76392 0.77208 0.77273
Alpha virt. eigenvalues -- 0.77528 0.77680 0.78128 0.78782 0.79414
Alpha virt. eigenvalues -- 0.79667 0.80139 0.80681 0.81552 0.82001
Alpha virt. eigenvalues -- 0.82100 0.82349 0.82496 0.82713 0.83384
Alpha virt. eigenvalues -- 0.83494 0.83771 0.83915 0.84107 0.84341
Alpha virt. eigenvalues -- 0.84414 0.84801 0.84988 0.85178 0.85436
Alpha virt. eigenvalues -- 0.85894 0.86057 0.86269 0.86480 0.86642
Alpha virt. eigenvalues -- 0.86847 0.87243 0.88418 0.88751 0.89088
Alpha virt. eigenvalues -- 0.89287 0.89708 0.90020 0.90447 0.90629
Alpha virt. eigenvalues -- 0.91019 0.91267 0.91803 0.92004 0.92083
Alpha virt. eigenvalues -- 0.92386 0.92922 0.93460 0.93865 0.94397
Alpha virt. eigenvalues -- 0.94588 0.94893 0.95413 0.95787 0.95865
Alpha virt. eigenvalues -- 0.96111 0.96302 0.97007 0.97190 0.97647
Alpha virt. eigenvalues -- 0.98087 0.98435 0.98736 0.99723 1.00198
Alpha virt. eigenvalues -- 1.00842 1.01700 1.02144 1.02799 1.03697
Alpha virt. eigenvalues -- 1.04292 1.04437 1.04938 1.05760 1.06434
Alpha virt. eigenvalues -- 1.06954 1.07132 1.07583 1.07868 1.08425
Alpha virt. eigenvalues -- 1.09349 1.09584 1.10286 1.10571 1.11180
Alpha virt. eigenvalues -- 1.11327 1.12057 1.12276 1.12524 1.12719
Alpha virt. eigenvalues -- 1.13194 1.13860 1.14182 1.15235 1.16373
Alpha virt. eigenvalues -- 1.16562 1.16896 1.17546 1.17813 1.18349
Alpha virt. eigenvalues -- 1.20039 1.20645 1.21219 1.21381 1.21996
Alpha virt. eigenvalues -- 1.23204 1.23497 1.23806 1.24041 1.24367
Alpha virt. eigenvalues -- 1.24703 1.25397 1.25423 1.25852 1.26239
Alpha virt. eigenvalues -- 1.26945 1.28191 1.28609 1.29437 1.30520
Alpha virt. eigenvalues -- 1.31808 1.32047 1.32286 1.32874 1.33796
Alpha virt. eigenvalues -- 1.33897 1.35207 1.36548 1.36765 1.37308
Alpha virt. eigenvalues -- 1.37438 1.37782 1.38030 1.38447 1.39066
Alpha virt. eigenvalues -- 1.39830 1.40362 1.41079 1.41686 1.42134
Alpha virt. eigenvalues -- 1.42646 1.43145 1.43647 1.43805 1.43932
Alpha virt. eigenvalues -- 1.44528 1.45035 1.45241 1.45453 1.45628
Alpha virt. eigenvalues -- 1.46208 1.46386 1.46474 1.46517 1.46707
Alpha virt. eigenvalues -- 1.47159 1.47933 1.48511 1.48614 1.48660
Alpha virt. eigenvalues -- 1.49106 1.49186 1.49256 1.49285 1.49781
Alpha virt. eigenvalues -- 1.50179 1.50918 1.51008 1.51296 1.52681
Alpha virt. eigenvalues -- 1.52812 1.55784 1.56798 1.58275 1.58570
Alpha virt. eigenvalues -- 1.58922 1.59897 1.60582 1.61984 1.62591
Alpha virt. eigenvalues -- 1.62938 1.65259 1.68151 1.68633 1.69936
Alpha virt. eigenvalues -- 1.70372 1.70859 1.71292 1.71980 1.75067
Alpha virt. eigenvalues -- 1.77481 1.77702 1.78182 1.78452 1.78899
Alpha virt. eigenvalues -- 1.79285 1.79560 1.80083 1.80955 1.81211
Alpha virt. eigenvalues -- 1.81555 1.81852 1.81936 1.82167 1.82928
Alpha virt. eigenvalues -- 1.83495 1.84661 1.85143 1.85299 1.85983
Alpha virt. eigenvalues -- 1.86115 1.87649 1.87888 1.88195 1.89327
Alpha virt. eigenvalues -- 1.89523 1.90026 1.90253 1.90476 1.91010
Alpha virt. eigenvalues -- 1.91257 1.91652 1.92042 1.92268 1.93143
Alpha virt. eigenvalues -- 1.93472 1.94578 1.95383 1.95761 1.95992
Alpha virt. eigenvalues -- 1.96494 1.96824 1.97488 1.97654 1.97830
Alpha virt. eigenvalues -- 1.98066 1.98375 1.98599 1.99041 2.00149
Alpha virt. eigenvalues -- 2.01052 2.02408 2.02948 2.03622 2.03712
Alpha virt. eigenvalues -- 2.04354 2.04865 2.05788 2.06433 2.07932
Alpha virt. eigenvalues -- 2.08599 2.08848 2.09827 2.10242 2.10754
Alpha virt. eigenvalues -- 2.10916 2.11182 2.12029 2.12264 2.12746
Alpha virt. eigenvalues -- 2.13613 2.13918 2.14376 2.14650 2.14837
Alpha virt. eigenvalues -- 2.14911 2.15198 2.15369 2.15907 2.17359
Alpha virt. eigenvalues -- 2.18210 2.18566 2.18577 2.18885 2.19472
Alpha virt. eigenvalues -- 2.20809 2.21917 2.22419 2.22877 2.23246
Alpha virt. eigenvalues -- 2.23744 2.24415 2.24934 2.25290 2.25981
Alpha virt. eigenvalues -- 2.26537 2.26987 2.27366 2.28161 2.28526
Alpha virt. eigenvalues -- 2.28632 2.29098 2.29509 2.29888 2.30212
Alpha virt. eigenvalues -- 2.30830 2.30956 2.31079 2.31199 2.31486
Alpha virt. eigenvalues -- 2.31979 2.32437 2.32787 2.34503 2.35658
Alpha virt. eigenvalues -- 2.35912 2.38521 2.38968 2.39444 2.40537
Alpha virt. eigenvalues -- 2.41023 2.41848 2.45066 2.46388 2.46874
Alpha virt. eigenvalues -- 2.49848 2.50972 2.52024 2.52805 2.53217
Alpha virt. eigenvalues -- 2.53403 2.54073 2.55060 2.55500 2.55966
Alpha virt. eigenvalues -- 2.56292 2.56604 2.57777 2.58942 2.62129
Alpha virt. eigenvalues -- 2.62189 2.62291 2.62419 2.62611 2.63765
Alpha virt. eigenvalues -- 2.64444 2.64565 2.65148 2.65650 2.65961
Alpha virt. eigenvalues -- 2.66860 2.67185 2.67353 2.68363 2.68521
Alpha virt. eigenvalues -- 2.69380 2.69704 2.69853 2.71271 2.71776
Alpha virt. eigenvalues -- 2.71973 2.72651 2.72930 2.73992 2.74909
Alpha virt. eigenvalues -- 2.75217 2.75352 2.75516 2.76613 2.76953
Alpha virt. eigenvalues -- 2.77407 2.78698 2.79316 2.81071 2.82122
Alpha virt. eigenvalues -- 2.83355 2.85382 2.86117 2.86729 2.87269
Alpha virt. eigenvalues -- 2.89544 2.90347 2.91913 2.93920 2.94596
Alpha virt. eigenvalues -- 2.95310 2.96049 2.99325 2.99879 3.03240
Alpha virt. eigenvalues -- 3.05001 3.05307 3.05453 3.14965 3.16598
Alpha virt. eigenvalues -- 3.20841 3.21048 3.28787 3.29984 3.38373
Alpha virt. eigenvalues -- 3.40709 3.40872 3.41810 3.41879 3.43573
Alpha virt. eigenvalues -- 8.75150
      Condensed to atoms (all electrons):
Mulliken charges:
            1
   1  Zn 1.039157
   2  O -0.698859
   3  C 0.253467
   4  C -0.145683
   5  C -0.181570
   6  C -0.118261
   7  C -0.149344
   8  C -0.144817
   9  H 0.134804
10  H 0.124166
11  H 0.124852
12  H 0.133550
13  N -0.436619
14  S 0.259521
15  C 0.002382
16  C 0.054254
17  C 0.352682
18  C -0.149732
19  C 0.083046
20  C -0.149563
21  H 0.168615
22  C -0.186446
23  H 0.129922
24  H 0.127216
25  C 0.055074
26  H 0.139717
27  C 0.256705
28  C -0.150266
29  C -0.183204
30  C -0.125136
31  C -0.146435
32  C -0.144509
33  H 0.134364
34  H 0.120669
35  H 0.122612
36  H 0.129196
37  N -0.450600
38  S 0.283878
39  C -0.012482
40  C 0.035231
41  C 0.353905
42  C -0.122721
43  C 0.106887
44  C -0.146426
45  H 0.174671
46  C -0.208259
47  H 0.130785
48  H 0.123716
49  C 0.054284
50  H 0.153472
51  O -0.680789
52  N -0.504998
53  C -0.252708
54  H 0.181679
55  H 0.145968
56  C 0.167296
57  C -0.188385
58  C -0.160806
59  C -0.121036
60  H 0.127020
61  C -0.118139
62  H 0.128673
63  C -0.122428
64  H 0.131311
65  H 0.139600
66  H 0.137761
67  N -0.536738
68  C -0.248395
69  H 0.185137
70  H 0.157503
71  C 0.166537
72  C -0.176201
73  C -0.184616
74  C -0.129100
75  H 0.129687
76  C -0.126689
77  H 0.148194
78  C -0.129032
79  H 0.140264
80  H 0.141198
81  H 0.140365
Sum of Mulliken charges =  -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  Zn 1.039157
   2  O -0.698859
   3  C 0.253467
   4  C -0.145683
   5  C -0.046766
   6  C 0.005905
   7  C -0.024492
   8  C -0.011267
13  N -0.436619
14  S 0.259521
15  C 0.002382
16  C 0.054254
17  C 0.352682
18  C 0.018883
19  C 0.083046
20  C -0.019640
22  C -0.059230
25  C 0.194792
27  C 0.256705
28  C -0.150266
29  C -0.048840
30  C -0.004468
31  C -0.023823
32  C -0.015314
37  N -0.450600
38  S 0.283878
39  C -0.012482
40  C 0.035231
41  C 0.353905
42  C 0.051950
43  C 0.106887
44  C -0.015641
46  C -0.084542
49  C 0.207756
51  O -0.680789
52  N -0.504998
53  C 0.074940
56  C 0.167296
57  C -0.061365
58  C -0.032133
59  C 0.010275
61  C 0.021461
63  C 0.015333
67  N -0.536738
68  C 0.094245
71  C 0.166537
72  C -0.046513
73  C -0.036422
74  C 0.011164
76  C 0.014508
78  C 0.011333
Electronic spatial extent (au):  <R**2>=       34380.6959
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=          -3.6380 Y=          -8.6704 Z=          -0.2667  Tot=             9.4065
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -314.5424 YY=          -291.8712 ZZ=          -275.9505
XY=          10.6971 XZ=             4.1888 YZ=             2.5096
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -20.4211 YY=             2.2502 ZZ=          18.1709
XY=          10.6971 XZ=             4.1888 YZ=             2.5096
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          -59.5127  YYY=          -178.2582  ZZZ=          -11.0000  XYY=          -33.5241
  XXY=          -11.1754  XXZ=          -53.0005  XZZ=          -0.5767  YZZ=          -46.8999
  YYZ=          44.7172  XYZ=          -38.8229
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=       -22014.0783 YYYY=       -17220.5645 ZZZZ=       -6914.9732 XXXY=          392.9371
XXXZ=          42.3302 YYYX=          43.3685 YYYZ=          -16.0267 ZZZX=          172.8161
ZZZY=          -21.9941 XXYY=       -6544.1858 XXZZ=       -4704.0737 YYZZ=       -4070.0748
XXYZ=          -82.0150 YYXZ=          -43.4345 ZZXY=          51.9264
N-N= 6.965758577306D+03 E-N=-2.068054969269D+04  KE= 2.884509401301D+03
Leave Link  601 at Tue Nov 23 15:16:16 2021, MaxMem= 536870912 cpu:             2.0 elap:             0.7
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
ExpMin= 3.51D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
GSVD:  LWork=    -3828 too small for GESVD, short by    17690 words or    17690 for optimal perf.
Largest valence mixing into a core orbital is  7.49D-05
Largest core mixing into a valence orbital is  3.28D-05
Range of M.O.s used for correlation: 59 786
NBasis= 786 NAE= 185 NBE= 185 NFC= 58 NFV=    0
NROrb= 728 NOA= 127 NOB= 127 NVA= 601 NVB= 601
Leave Link  801 at Tue Nov 23 15:16:17 2021, MaxMem= 536870912 cpu:             4.3 elap:             1.2
(Enter /apps/chem/Gaussian/G16_A03/SSE4/g16/l914.exe)
RHF ground state
Doing stability rather than CIS.
Two-electron integrals replicated using symmetry.
MDV= 536870912 DFT=T DoStab=T Mixed=T DoRPA=T DoScal=F NonHer=T
Making orbital integer symmetry assigments:
Orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A)
24 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space:  2000 roots to seek: 24 dimension of matrix:    152654
Iteration    1 Dimension 24 NMult    0 NNew    24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 12 JSym2X= 0.
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 800000000 NMat=    24 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 24 NMatS0=    12 NMatT0= 12 NMatD0= 24 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
New state    1 was old state    2
Excitation Energies [eV] at current iteration:
Root    1 :    1.173330314278108
Root    2 :    2.053734897523765
Root    3 :    2.201560162960165
Root    4 :    2.675291109390678
Root    5 :    2.676526821233566
Root    6 :    2.769927782579200
Root    7 :    2.881758834678929
Root    8 :    2.888614489737111
Root    9 :    2.995893592701562
Root    10 :    3.090758019343067
Root    11 :    3.250977603086834
Root    12 :    3.251426015883645
Root    13 :    3.424066559673493
Root    14 :    3.432164555442890
Root    15 :    3.437643829183337
Root    16 :    3.492149369996062
Root    17 :    3.655079034668411
Root    18 :    3.664476644004337
Root    19 :    3.782797334992547
Root    20 :    3.788285619119284
Root    21 :    3.952584195401115
Root    22 :    4.360699616465352
Root    23 :    5.059150051686013
Root    24 :    5.825936018091936
Vector 4 SDiff=8.00D+00 TDiff=8.03D+00 assumed to be singlet.
Vector 6 SDiff=3.95D+01 TDiff=8.78D+01 assumed to be singlet.
Vector  10 SDiff=9.30D+00 TDiff=9.33D+00 assumed to be singlet.
Vector  12 SDiff=4.01D+01 TDiff=7.15D+01 assumed to be singlet.
Iteration    2 Dimension 30 NMult 24 NNew    6
CISAX will form    6 AO SS matrices at one time.
NMat=    6 NSing=    3 JSym2X= 0.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.465334993793948
Excitation Energies [eV] at current iteration:
Root    1 : -3.017557205549362 Change is -5.071292103073127
Root    2 : -0.958898638605546 Change is -2.132228952883653
Root    3 : -0.838629087426294 Change is -3.040189250386458
Root    4 :    2.606528175410198 Change is -0.484229843932869
Root    5 :    2.673745432121386 Change is -0.002781389112181
Root    6 :    2.887724165730542 Change is 0.005965331051614
Iteration    3 Dimension 42 NMult 30 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.258298038208242
Excitation Energies [eV] at current iteration:
Root    1 : -4.345808528244719 Change is -1.328251322695356
Root    2 : -3.752405011168864 Change is -2.913775923742571
Root    3 : -2.328213058520251 Change is -1.369314419914706
Root    4 :    2.459109555411332 Change is -0.147418619998867
Root    5 :    2.670324702264304 Change is -0.003420729857082
Root    6 :    2.881525234144976 Change is -0.006198931585566
Iteration    4 Dimension 54 NMult 42 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.124810665580093
Excitation Energies [eV] at current iteration:
Root    1 : -4.566104767227624 Change is -0.220296238982905
Root    2 : -4.393732861442634 Change is -0.641327850273769
Root    3 : -3.735749766357763 Change is -1.407536707837512
Root    4 :    2.399836761566124 Change is -0.059272793845208
Root    5 :    2.669871735744736 Change is -0.000452966519568
Root    6 :    2.880523441381045 Change is -0.001001792763931
Iteration    5 Dimension 66 NMult 54 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.041127203843155
Excitation Energies [eV] at current iteration:
Root    1 : -4.628588669248341 Change is -0.062483902020717
Root    2 : -4.626762003667593 Change is -0.233029142224959
Root    3 : -4.001290912422187 Change is -0.265541146064424
Root    4 :    2.384067780382806 Change is -0.015768981183317
Root    5 :    2.669705927397277 Change is -0.000165808347459
Root    6 :    2.880216301014748 Change is -0.000307140366297
Iteration    6 Dimension 78 NMult 66 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.117241621766154
Excitation Energies [eV] at current iteration:
Root    1 : -4.714907561852626 Change is -0.086318892604285
Root    2 : -4.704116962921718 Change is -0.077354959254125
Root    3 : -4.226105772952915 Change is -0.224814860530728
Root    4 :    2.378232033392427 Change is -0.005835746990379
Root    5 :    2.669630231843131 Change is -0.000075695554147
Root    6 :    2.880085686986960 Change is -0.000130614027788
Iteration    7 Dimension 90 NMult 78 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.066439328061433
Excitation Energies [eV] at current iteration:
Root    1 : -4.836671303069489 Change is -0.132554340147771
Root    2 : -4.726725375796767 Change is -0.011817813944142
Root    3 : -4.369860932197552 Change is -0.143755159244637
Root    4 :    2.376696343243234 Change is -0.001535690149193
Root    5 :    2.669603606071126 Change is -0.000026625772004
Root    6 :    2.880036937028717 Change is -0.000048749958243
Iteration    8 Dimension 102 NMult 90 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.010453135117357
Excitation Energies [eV] at current iteration:
Root    1 : -4.827097297067105 Change is 0.009574006002383
Root    2 : -4.749378272440118 Change is -0.022652896643350
Root    3 : -4.418913772289468 Change is -0.049052840091916
Root    4 :    2.376259914602344 Change is -0.000436428640891
Root    5 :    2.669592145620619 Change is -0.000011460450507
Root    6 :    2.880016780092208 Change is -0.000020156936510
Iteration    9 Dimension 114 NMult 102 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.012028002077243
Excitation Energies [eV] at current iteration:
Root    1 : -4.828431100435580 Change is -0.001333803368475
Root    2 : -4.754382790561517 Change is -0.005004518121400
Root    3 : -4.426087615933946 Change is -0.007173843644479
Root    4 :    2.376133394393916 Change is -0.000126520208427
Root    5 :    2.669589361317675 Change is -0.000002784302945
Root    6 :    2.880010710923249 Change is -0.000006069168959
Iteration 10 Dimension 126 NMult 114 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.050324603802171
Excitation Energies [eV] at current iteration:
Root    1 : -4.853286839642199 Change is -0.024855739206618
Root    2 : -4.759127682124106 Change is -0.004744891562589
Root    3 : -4.433271425758925 Change is -0.007183809824978
Root    4 :    2.376103386984100 Change is -0.000030007409816
Root    5 :    2.669588580724371 Change is -0.000000780593304
Root    6 :    2.880008658762895 Change is -0.000002052160354
Iteration 11 Dimension 138 NMult 126 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.010451354704656
Excitation Energies [eV] at current iteration:
Root    1 : -4.845152088794584 Change is 0.008134750847615
Root    2 : -4.760068402462991 Change is -0.000940720338885
Root    3 : -4.433599733815751 Change is -0.000328308056827
Root    4 :    2.376096773046534 Change is -0.000006613937566
Root    5 :    2.669588383723537 Change is -0.000000197000833
Root    6 :    2.880007953252550 Change is -0.000000705510345
Iteration 12 Dimension 150 NMult 138 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.381646163429957
Excitation Energies [eV] at current iteration:
Root    1 : -4.889323821214991 Change is -0.129255418752000
Root    2 : -4.854896387896328 Change is -0.009744299101743
Root    3 : -4.756647861481100
Root    4 :    2.376095333447238 Change is -0.000001439599297
Root    5 :    2.669588335898577 Change is -0.000000047824961
Root    6 :    2.880007686023844 Change is -0.000000267228706
Iteration 13 Dimension 162 NMult 150 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.064372086413626
Excitation Energies [eV] at current iteration:
Root    1 : -5.041947967074330 Change is -0.152624145859339
Root    2 : -4.846653500769015 Change is 0.008242887127311
Root    3 : -4.758428498847410 Change is -0.001780637366310
Root    4 :    2.376095000520479 Change is -0.000000332926758
Root    5 :    2.669588312164440 Change is -0.000000023734137
Root    6 :    2.880007581347265 Change is -0.000000104676579
Iteration 14 Dimension 174 NMult 162 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.011140844298572
Excitation Energies [eV] at current iteration:
Root    1 : -5.073102180696126 Change is -0.031154213621796
Root    2 : -4.844013766940141 Change is 0.002639733828875
Root    3 : -4.758720099271691 Change is -0.000291600424280
Root    4 :    2.376094909299558 Change is -0.000000091220921
Root    5 :    2.669588287955705 Change is -0.000000024208735
Root    6 :    2.880007539896718 Change is -0.000000041450548
Iteration 15 Dimension 186 NMult 174 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.036434566746489
Excitation Energies [eV] at current iteration:
Root    1 : -5.079374305991379 Change is -0.006272125295252
Root    2 : -4.843803317808294 Change is 0.000210449131847
Root    3 : -4.833001265812676 Change is -0.074281166540985
Root    4 :    2.376094883877899 Change is -0.000000025421659
Root    5 :    2.669588254026726 Change is -0.000000033928979
Root    6 :    2.880007515002520 Change is -0.000000024894198
Iteration 16 Dimension 198 NMult 186 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.104498013501826
Excitation Energies [eV] at current iteration:
Root    1 : -5.078432147810085 Change is 0.000942158181293
Root    2 : -5.058771741071594 Change is -0.225770475258918
Root    3 : -4.843568721402307 Change is 0.000234596405987
Root    4 :    2.376094869491190 Change is -0.000000014386710
Root    5 :    2.669588220222831 Change is -0.000000033803894
Root    6 :    2.880007491648510 Change is -0.000000023354010
Iteration 17 Dimension 210 NMult 198 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.259970654749895
Excitation Energies [eV] at current iteration:
Root    1 : -5.090303812459973 Change is -0.011871664649887
Root    2 : -5.069789936532947 Change is -0.011018195461354
Root    3 : -4.843623652763125 Change is -0.000054931360819
Root    4 :    2.376094854023474 Change is -0.000000015467716
Root    5 :    2.669588196192701 Change is -0.000000024030130
Root    6 :    2.880007464987369 Change is -0.000000026661141
Iteration 18 Dimension 222 NMult 210 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.049687994194334
Excitation Energies [eV] at current iteration:
Root    1 : -5.092681458870799 Change is -0.002377646410826
Root    2 : -5.070784791703312 Change is -0.000994855170364
Root    3 : -4.843174932612944 Change is 0.000448720150181
Root    4 :    2.376094838812715 Change is -0.000000015210759
Root    5 :    2.669588182171016 Change is -0.000000014021684
Root    6 :    2.880007441983025 Change is -0.000000023004344
Iteration 19 Dimension 234 NMult 222 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing=    6 JSym2X= 0.
Root    1 not converged, maximum delta is 0.002936447450447
Excitation Energies [eV] at current iteration:
Root    1 : -5.090543579845538 Change is 0.002137879025260
Root    2 : -5.070360381708610 Change is 0.000424409994702
Root    3 : -4.842060412431271 Change is 0.001114520181672
Root    4 :    2.376094826641264 Change is -0.000000012171451
Root    5 :    2.669588171785866 Change is -0.000000010385150
Root    6 :    2.880007425256294 Change is -0.000000016726731
Cease iterating as an instability has been found.
***********************************************************************
Stability analysis using <AA,BB:AA,BB> singles matrix:

WXX_STUDENT · 发表于 Post on 2021-11-24 14:11:59

本帖最后由 WXX_STUDENT 于 2021-11-24 15:23 编辑

****

hebrewsnabla · 发表于 Post on 2021-11-24 14:16:45

过长的文本文件应该使用文件上传，不要刷屏

WXX_STUDENT · 发表于 Post on 2021-11-24 14:25:25

本帖最后由 WXX_STUDENT 于 2021-11-24 15:28 编辑

zjxitcc 发表于 2021-11-24 12:59
这样是看不出问题的，你得同时贴出你的输入文件关键词，包括内存、核数，即除了坐标外的所有信息你都要提 ...

老师，我还是把我的输出文件上传吧。麻烦您帮我看一下了。
确实没考虑到文本太长，考虑不周。

WXX_STUDENT · 发表于 Post on 2021-11-24 14:25:50

hebrewsnabla 发表于 2021-11-24 14:16
过长的文本文件应该使用文件上传，不要刷屏

好的，老师，不好意思，我重新上传一下文件。

zjxitcc · 发表于 Post on 2021-11-24 15:08:37

本帖最后由 zjxitcc 于 2021-11-24 15:10 编辑

WXX_STUDENT 发表于 2021-11-24 14:25
老师，我还是把我的输出文件上传吧。麻烦您帮我看一下了。
确实没考虑到文本太长，考虑不周。

（1）你应该直接在7L帖子基础上编辑，删掉冗长的粘贴内容，方便大家看下方的帖子。

（2）stable=opt td不能一起使用，这也是我一早就说的：你没法检验TDDFT波函数稳定性（因为这个命题不成立）。这是你文件报错的原因。如果你想检验当前结构下基态DFT波函数稳定性，有两种办法：（用你的计算级别做示例）
（i）#p ub3lyp/genecp nosymm guess=mix stable=opt
（ii）#p b3lyp/genecp stable=opt
虽然你这是个错误关键词计算的文件，但还是可以看出基态DFT波函数不稳定，所以用（1）大概率会省点时间。用（2）的话相当于先算出RB3LYP解，然后再通过stable=opt的算法优化到UB3LYP上，是比较耗时的。

（3）最后，4GB内存太小了，用于检验波函数稳定性是不够的。

WXX_STUDENT · 发表于 Post on 2021-11-24 15:22:37

本帖最后由 WXX_STUDENT 于 2021-11-24 15:24 编辑

zjxitcc 发表于 2021-11-24 15:08
（1）你应该直接在7L帖子基础上编辑，删掉冗长的粘贴内容，方便大家看下方的帖子。

（2）stable=opt t ...

谢谢您老师，我这就重新去提交任务，再次去算看一下DFT波函数的稳定性。

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[新手求助] 求助：激发态波函数稳定性