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关于高斯中聚合物Error termination in NtrErr: NtrErr called from FIOCnC. 报错
用G09计算聚合物四臂聚乳酸，有两个问题
1.选用#opt b3lyp/3-21g 进行优化，优化完是下面这个图，我的核是赤藓糖醇，生成四臂聚乳酸，应该最后的结构是两两对称，为什么我优化出来是这一坨？
2.优化结束之后进行频率计算，以下是输入和输出文件：
%mem=1GB
%chk=D:\gaussian\tyz\twoIR.chk
#p freq=noraman b3lyp/3-21g int=ultrafine
下面是输出文件
Entering Link 1 = D:\gaussian\anzhuang\G09W\l1.exe PID= 7296.
******************************************
%mem=1GB
%chk=D:\gaussian\tyz\twoIR.chk
-----------------------------------------
#p freq=noraman b3lyp/3-21g int=ultrafine
-----------------------------------------
1/10=4,30=1,38=1/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Fri Sep 18 08:21:07 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\l101.exe)
-----
twoIR
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 4.31483 -0.24902 -0.419
C 2.85955 0.18149 -0.29412
H 4.68495 -0.71281 0.49503
H 4.44956 -0.89952 -1.27579
C 1.97622 -0.9861 0.13651
H 2.71547 1.0143 0.39799
C 0.48104 -0.68633 0.16753
H 2.28632 -1.34361 1.12168
H 0.28642 0.25739 0.67893
H 0.03429 -0.68586 -0.82827
O -0.12645 -1.77357 0.98576
C -1.10433 -2.5612 0.41795
O -1.57652 -2.41886 -0.6987
C -1.44056 -3.64247 1.44173
H -1.54978 -3.16194 2.41471
O -2.70756 -4.30293 1.05781
C -3.83712 -3.53941 1.20813
O -3.82369 -2.38454 1.62118
C -5.08287 -4.31571 0.79841
H -5.19415 -4.25675 -0.28928
C -5.08814 -5.75225 1.31124
H -5.99532 -6.25934 0.97429
H -4.20824 -6.27532 0.9329
H -5.06846 -5.75393 2.40416
O -6.20196 -3.60446 1.43605
C -6.75704 -2.55451 0.71471
O -6.57789 -2.36884 -0.47865
C -7.50448 -1.69165 1.71439
H -8.0054 -2.35114 2.424
C -6.51671 -0.7324 2.38769
H -6.05571 -0.09437 1.63473
H -7.03293 -0.11584 3.12651
H -5.72933 -1.3146 2.86718
O -8.51329 -0.85785 1.01637
C -9.51523 -1.57148 0.4078
O -9.54546 -2.80489 0.41442
C -10.58475 -0.71676 -0.25208
O -11.58178 -1.61369 -0.80553
H -11.23148 -2.53469 -0.63016
H -11.03347 -0.08285 0.52531
C -9.99623 0.1855 -1.35523
H -10.83217 0.48207 -1.99578
H -9.5383 1.08589 -0.9356
H -9.27565 -0.36727 -1.96675
C -0.38291 -4.74636 1.45452
H -0.60507 -5.46285 2.24953
H -0.40486 -5.26918 0.49377
H 0.60712 -4.31231 1.60622
O 5.1375 0.96111 -0.71699
C 5.38435 1.75224 0.37378
O 5.11753 1.43406 1.52814
C 5.99402 3.0913 -0.02672
H 5.90881 3.22606 -1.10294
O 5.18611 4.11871 0.69743
C 3.82916 4.06357 0.43586
O 3.35608 3.4682 -0.52407
C 3.09323 4.75845 1.56572
H 3.30559 4.17276 2.46708
C 3.51711 6.22046 1.71793
H 3.01178 6.66277 2.57964
H 4.59872 6.26666 1.85897
H 3.23875 6.77901 0.82051
O 1.65393 4.75177 1.29638
C 0.97935 3.54933 1.514
O 1.5343 2.5205 1.86404
C -0.49034 3.84486 1.30762
H -0.83646 4.51074 2.10359
C -0.78593 4.45071 -0.06943
H -0.35641 3.8078 -0.83591
H -1.86752 4.50472 -0.2066
H -0.34107 5.44649 -0.11935
O -1.21917 2.56236 1.45384
C -2.35212 2.62682 2.22546
O -2.69608 3.61367 2.88055
C -3.13303 1.32983 2.21139
O -4.36126 1.53247 2.9795
H -4.21697 2.39765 3.4647
H -3.40101 1.12553 1.17442
C -2.30588 0.19111 2.82656
H -2.88066 -0.73246 2.7603
H -1.36636 0.05441 2.28893
H -2.09573 0.42247 3.87573
C 7.40829 3.23415 0.52411
H 7.85007 4.18107 0.20519
H 7.34395 3.21421 1.61527
H 8.02433 2.39378 0.1925
O 2.24217 -2.07844 -0.85146
C 2.599 -3.31194 -0.36741
O 2.58775 -3.63971 0.81343
C 3.01834 -4.21705 -1.52925
H 2.95552 -3.66309 -2.46307
O 4.44135 -4.60359 -1.26924
C 5.40205 -3.68854 -1.62699
O 5.1797 -2.63632 -2.21276
C 6.76044 -4.21553 -1.18519
H 6.67577 -4.53605 -0.14531
C 7.25069 -5.33565 -2.10364
H 8.22373 -5.69492 -1.76028
H 6.52833 -6.15564 -2.08425
H 7.35081 -4.9566 -3.12398
O 7.73138 -3.11457 -1.302
C 7.53211 -2.07403 -0.41426
O 6.68594 -2.08898 0.46909
C 8.48787 -0.95011 -0.77254
H 9.47898 -1.37793 -0.92611
C 7.97593 -0.18313 -1.99408
H 7.02665 0.2962 -1.74784
H 8.70777 0.57165 -2.29423
H 7.8206 -0.89246 -2.81125
O 8.51556 -0.00351 0.36755
C 9.13061 -0.52015 1.49302
O 9.68966 -1.6158 1.49795
C 8.99575 0.35613 2.72143
O 10.04005 -0.01474 3.65731
H 10.2193 -0.98125 3.47349
H 9.13306 1.40438 2.44862
C 7.5925 0.1369 3.32981
H 7.55813 0.6521 4.29363
H 6.80182 0.51732 2.68087
H 7.43196 -0.93312 3.49897
C 2.25068 -5.53106 -1.50232
H 2.65048 -6.21097 -2.25836
H 2.36441 -5.97829 -0.51172
H 1.18914 -5.35486 -1.70161
O 2.50352 0.61133 -1.6738
C 1.53298 1.56072 -1.79721
O 0.86436 1.99797 -0.87083
C 1.43833 1.97701 -3.25266
H 1.52016 1.08295 -3.87309
O 0.13511 2.63172 -3.46472
C -0.9696 1.84629 -3.17682
O -0.90142 0.67844 -2.81921
C -2.21234 2.69146 -3.39566
H -2.17346 3.54802 -2.71925
C -2.35347 3.11362 -4.85933
H -3.24079 3.74019 -4.97752
H -1.46268 3.67015 -5.15776
H -2.46204 2.22599 -5.48821
O -3.3645 1.84614 -3.06741
C -3.77601 1.84208 -1.74554
O -3.36655 2.61401 -0.88826
C -4.73016 0.68151 -1.57435
H -5.32046 0.59179 -2.48559
C -3.96361 -0.60027 -1.244
H -3.55282 -0.5379 -0.23552
H -4.65402 -1.44427 -1.27568
H -3.14005 -0.73116 -1.9498
O -5.6252 0.97533 -0.42875
C -6.54474 1.9639 -0.68942
O -6.5773 2.57778 -1.75855
C -7.49568 2.23236 0.45683
O -8.66794 2.90155 -0.10784
H -8.32718 3.35231 -0.93494
H -7.82988 1.28282 0.87055
C -6.80076 3.10716 1.5161
H -7.53267 3.36073 2.28872
H -5.95613 2.57402 1.96311
H -6.44985 4.03584 1.05221
C 2.5152 3.01438 -3.57717
H 2.41293 3.34756 -4.61267
H 2.41541 3.86144 -2.89655
H 3.49611 2.55767 -3.42191
NAtoms= 162 NQM= 162 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= 12 12 1 1 12 1 12 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 0 1 0 1 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 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 16 12 16 12 1 16 12 16 12 1
AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250
NucSpn= 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 2.7928460
AtZNuc= 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 1 1 1 16 12 16 12 1 12
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000
NucSpn= 0 1 1 1 0 0 0 0 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000
Atom 31 32 33 34 35 36 37 38 39 40
IAtWgt= 1 1 1 16 12 16 12 16 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 1.0078250
NucSpn= 1 1 1 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= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 1.0000000 1.0000000
Atom 41 42 43 44 45 46 47 48 49 50
IAtWgt= 12 1 1 1 12 1 1 1 16 12
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000
NucSpn= 0 1 1 1 0 1 1 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000
Atom 51 52 53 54 55 56 57 58 59 60
IAtWgt= 16 12 1 16 12 16 12 1 12 1
AtmWgt= 15.9949146 12.0000000 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250
NucSpn= 0 0 1 0 0 0 0 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 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460
AtZNuc= 8.0000000 6.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000
Atom 61 62 63 64 65 66 67 68 69 70
IAtWgt= 1 1 16 12 16 12 1 12 1 1
AtmWgt= 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250
NucSpn= 1 1 0 0 0 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= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000
Atom 71 72 73 74 75 76 77 78 79 80
IAtWgt= 1 16 12 16 12 16 1 1 12 1
AtmWgt= 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 0 0 0 0 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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 81 82 83 84 85 86 87 88 89 90
IAtWgt= 1 1 12 1 1 1 16 12 16 12
AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000
NucSpn= 1 1 0 1 1 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 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000
Atom 91 92 93 94 95 96 97 98 99 100
IAtWgt= 1 16 12 16 12 1 12 1 1 1
AtmWgt= 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 1 0 0 0 0 1 0 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000
Atom 101 102 103 104 105 106 107 108 109 110
IAtWgt= 16 12 16 12 1 12 1 1 1 16
AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146
NucSpn= 0 0 0 0 1 0 1 1 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000
AtZNuc= 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000
Atom 111 112 113 114 115 116 117 118 119 120
IAtWgt= 12 16 12 16 1 1 12 1 1 1
AtmWgt= 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 1 1 0 1 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 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 8.0000000 6.0000000 8.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000
Atom 121 122 123 124 125 126 127 128 129 130
IAtWgt= 12 1 1 1 16 12 16 12 1 16
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 15.9949146
NucSpn= 0 1 1 1 0 0 0 0 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 8.0000000
Atom 131 132 133 134 135 136 137 138 139 140
IAtWgt= 12 16 12 1 12 1 1 1 16 12
AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000
NucSpn= 0 0 0 1 0 1 1 1 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= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000
Atom 141 142 143 144 145 146 147 148 149 150
IAtWgt= 16 12 1 12 1 1 1 16 12 16
AtmWgt= 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146
NucSpn= 0 0 1 0 1 1 1 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= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000
AtZNuc= 8.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 8.0000000
Atom 151 152 153 154 155 156 157 158 159 160
IAtWgt= 12 16 1 1 12 1 1 1 12 1
AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 0 0 1 1 0 1 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 161 162
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Fri Sep 18 08:21:07 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Sep 18 08:21:07 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\l202.exe)
Stoichiometry C52H74O36
Framework group C1[X(C52H74O36)]
Deg. of freedom 480
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.314828 0.249016 0.419004
2 6 0 2.859546 -0.181491 0.294116
3 1 0 4.684945 0.712811 -0.495027
4 1 0 4.449560 0.899515 1.275793
5 6 0 1.976215 0.986102 -0.136505
6 1 0 2.715470 -1.014297 -0.397989
7 6 0 0.481036 0.686332 -0.167531
8 1 0 2.286324 1.343614 -1.121680
9 1 0 0.286417 -0.257389 -0.678928
10 1 0 0.034293 0.685858 0.828266
11 8 0 -0.126454 1.773566 -0.985759
12 6 0 -1.104332 2.561198 -0.417952
13 8 0 -1.576524 2.418859 0.698703
14 6 0 -1.440560 3.642465 -1.441728
15 1 0 -1.549781 3.161936 -2.414709
16 8 0 -2.707557 4.302925 -1.057813
17 6 0 -3.837119 3.539407 -1.208128
18 8 0 -3.823687 2.384544 -1.621182
19 6 0 -5.082869 4.315711 -0.798411
20 1 0 -5.194149 4.256747 0.289277
21 6 0 -5.088144 5.752249 -1.311239
22 1 0 -5.995323 6.259345 -0.974292
23 1 0 -4.208236 6.275320 -0.932901
24 1 0 -5.068465 5.753925 -2.404164
25 8 0 -6.201961 3.604463 -1.436054
26 6 0 -6.757037 2.554511 -0.714705
27 8 0 -6.577887 2.368843 0.478645
28 6 0 -7.504479 1.691649 -1.714392
29 1 0 -8.005405 2.351137 -2.424002
30 6 0 -6.516712 0.732402 -2.387690
31 1 0 -6.055711 0.094367 -1.634726
32 1 0 -7.032934 0.115836 -3.126513
33 1 0 -5.729330 1.314603 -2.867178
34 8 0 -8.513291 0.857847 -1.016374
35 6 0 -9.515232 1.571479 -0.407797
36 8 0 -9.545458 2.804886 -0.414419
37 6 0 -10.584747 0.716764 0.252075
38 8 0 -11.581776 1.613688 0.805527
39 1 0 -11.231479 2.534691 0.630157
40 1 0 -11.033470 0.082852 -0.525311
41 6 0 -9.996225 -0.185504 1.355234
42 1 0 -10.832166 -0.482068 1.995784
43 1 0 -9.538302 -1.085889 0.935601
44 1 0 -9.275652 0.367267 1.966746
45 6 0 -0.382907 4.746361 -1.454519
46 1 0 -0.605065 5.462853 -2.249527
47 1 0 -0.404858 5.269183 -0.493767
48 1 0 0.607118 4.312308 -1.606216
49 8 0 5.137498 -0.961113 0.716987
50 6 0 5.384347 -1.752243 -0.373777
51 8 0 5.117526 -1.434062 -1.528141
52 6 0 5.994024 -3.091297 0.026721
53 1 0 5.908811 -3.226056 1.102937
54 8 0 5.186111 -4.118712 -0.697426
55 6 0 3.829159 -4.063570 -0.435857
56 8 0 3.356079 -3.468203 0.524068
57 6 0 3.093231 -4.758450 -1.565717
58 1 0 3.305585 -4.172763 -2.467077
59 6 0 3.517113 -6.220459 -1.717925
60 1 0 3.011778 -6.662772 -2.579635
61 1 0 4.598722 -6.266655 -1.858966
62 1 0 3.238753 -6.779005 -0.820509
63 8 0 1.653928 -4.751774 -1.296378
64 6 0 0.979352 -3.549331 -1.514000
65 8 0 1.534296 -2.520497 -1.864042
66 6 0 -0.490336 -3.844864 -1.307615
67 1 0 -0.836461 -4.510738 -2.103586
68 6 0 -0.785932 -4.450706 0.069425
69 1 0 -0.356407 -3.807796 0.835907
70 1 0 -1.867521 -4.504723 0.206596
71 1 0 -0.341067 -5.446486 0.119346
72 8 0 -1.219166 -2.562363 -1.453837
73 6 0 -2.352122 -2.626822 -2.225461
74 8 0 -2.696079 -3.613671 -2.880546
75 6 0 -3.133034 -1.329833 -2.211389
76 8 0 -4.361262 -1.532465 -2.979495
77 1 0 -4.216974 -2.397649 -3.464701
78 1 0 -3.401006 -1.125527 -1.174415
79 6 0 -2.305876 -0.191106 -2.826557
80 1 0 -2.880664 0.732461 -2.760295
81 1 0 -1.366362 -0.054412 -2.288925
82 1 0 -2.095728 -0.422470 -3.875731
83 6 0 7.408290 -3.234154 -0.524113
84 1 0 7.850070 -4.181068 -0.205193
85 1 0 7.343948 -3.214212 -1.615272
86 1 0 8.024331 -2.393776 -0.192499
87 8 0 2.242169 2.078438 0.851457
88 6 0 2.598998 3.311944 0.367413
89 8 0 2.587748 3.639710 -0.813426
90 6 0 3.018337 4.217049 1.529249
91 1 0 2.955516 3.663094 2.463070
92 8 0 4.441346 4.603592 1.269236
93 6 0 5.402048 3.688544 1.626994
94 8 0 5.179697 2.636317 2.212759
95 6 0 6.760442 4.215534 1.185192
96 1 0 6.675769 4.536050 0.145311
97 6 0 7.250692 5.335654 2.103641
98 1 0 8.223726 5.694921 1.760284
99 1 0 6.528330 6.155635 2.084245
100 1 0 7.350807 4.956597 3.123980
101 8 0 7.731381 3.114572 1.301999
102 6 0 7.532111 2.074035 0.414256
103 8 0 6.685938 2.088983 -0.469093
104 6 0 8.487871 0.950106 0.772542
105 1 0 9.478976 1.377927 0.926110
106 6 0 7.975931 0.183126 1.994078
107 1 0 7.026647 -0.296202 1.747844
108 1 0 8.707769 -0.571651 2.294230
109 1 0 7.820596 0.892463 2.811253
110 8 0 8.515558 0.003512 -0.367548
111 6 0 9.130613 0.520152 -1.493020
112 8 0 9.689663 1.615798 -1.497946
113 6 0 8.995751 -0.356129 -2.721431
114 8 0 10.040053 0.014737 -3.657314
115 1 0 10.219300 0.981252 -3.473490
116 1 0 9.133057 -1.404376 -2.448616
117 6 0 7.592499 -0.136904 -3.329814
118 1 0 7.558129 -0.652103 -4.293633
119 1 0 6.801822 -0.517324 -2.680865
120 1 0 7.431964 0.933119 -3.498968
121 6 0 2.250680 5.531057 1.502317
122 1 0 2.650484 6.210972 2.258357
123 1 0 2.364406 5.978293 0.511716
124 1 0 1.189142 5.354861 1.701607
125 8 0 2.503521 -0.611331 1.673803
126 6 0 1.532984 -1.560720 1.797207
127 8 0 0.864357 -1.997972 0.870828
128 6 0 1.438326 -1.977010 3.252655
129 1 0 1.520162 -1.082952 3.873094
130 8 0 0.135114 -2.631721 3.464720
131 6 0 -0.969597 -1.846294 3.176818
132 8 0 -0.901417 -0.678441 2.819206
133 6 0 -2.212342 -2.691456 3.395655
134 1 0 -2.173455 -3.548021 2.719250
135 6 0 -2.353473 -3.113625 4.859332
136 1 0 -3.240794 -3.740185 4.977524
137 1 0 -1.462681 -3.670150 5.157756
138 1 0 -2.462036 -2.225994 5.488206
139 8 0 -3.364496 -1.846137 3.067414
140 6 0 -3.776010 -1.842083 1.745542
141 8 0 -3.366550 -2.614011 0.888262
142 6 0 -4.730159 -0.681514 1.574348
143 1 0 -5.320457 -0.591786 2.485585
144 6 0 -3.963614 0.600272 1.244003
145 1 0 -3.552816 0.537903 0.235515
146 1 0 -4.654018 1.444267 1.275684
147 1 0 -3.140047 0.731161 1.949802
148 8 0 -5.625200 -0.975325 0.428752
149 6 0 -6.544739 -1.963902 0.689418
150 8 0 -6.577297 -2.577784 1.758552
151 6 0 -7.495685 -2.232361 -0.456826
152 8 0 -8.667938 -2.901547 0.107843
153 1 0 -8.327179 -3.352309 0.934940
154 1 0 -7.829876 -1.282817 -0.870547
155 6 0 -6.800761 -3.107163 -1.516096
156 1 0 -7.532666 -3.360727 -2.288722
157 1 0 -5.956128 -2.574020 -1.963105
158 1 0 -6.449853 -4.035836 -1.052208
159 6 0 2.515198 -3.014383 3.577167
160 1 0 2.412929 -3.347563 4.612671
161 1 0 2.415406 -3.861435 2.896547
162 1 0 3.496113 -2.557671 3.421912
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0351173 0.0118085 0.0102834
Leave Link 202 at Fri Sep 18 08:21:07 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\l301.exe)
Standard basis: 3-21G (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 940 symmetry adapted cartesian basis functions of A symmetry.
There are 940 symmetry adapted basis functions of A symmetry.
940 basis functions, 1542 primitive gaussians, 940 cartesian basis functions
337 alpha electrons 337 beta electrons
nuclear repulsion energy 19063.6018478849 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= 162 NActive= 162 NUniq= 162 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Sep 18 08:21:08 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\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.
NBasis= 940 RedAO= T EigKep= 8.01D-03 NBF= 940
NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940
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= 16
NSgBfM= 645 650 651 651 655 MxSgAt= 162 MxSgA2= 152.
Leave Link 302 at Fri Sep 18 08:21:52 2020, MaxMem= 134217728 cpu: 44.0
(Enter D:\gaussian\anzhuang\G09W\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Sep 18 08:21:53 2020, MaxMem= 134217728 cpu: 1.0
(Enter D:\gaussian\anzhuang\G09W\l401.exe)
ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 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= -4708.41082766720
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Fri Sep 18 08:28:06 2020, MaxMem= 134217728 cpu: 373.0
(Enter D:\gaussian\anzhuang\G09W\l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 2680887 IEndB= 2680887 NGot= 134217728 MDV= 132438022
LenX= 132438022 LenY= 131553482
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 420000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
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= -4706.38584415703
DIIS: error= 2.60D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -4706.38584415703 IErMin= 1 ErrMin= 2.60D-02
ErrMax= 2.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D+00 BMatP= 2.40D+00
IDIUse=3 WtCom= 7.40D-01 WtEn= 2.60D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.185 Goal= None Shift= 0.000
GapD= 0.185 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.82D-03 MaxDP=1.75D-01 OVMax= 2.92D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 1.91D-03 CP: 1.00D+00
E= -4706.65073510990 Delta-E= -0.264890952869 Rises=F Damp=T
DIIS: error= 1.63D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -4706.65073510990 IErMin= 2 ErrMin= 1.63D-02
ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-01 BMatP= 2.40D+00
IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01
Coeff-Com: 0.289D+00 0.711D+00
Coeff-En: 0.440D+00 0.560D+00
Coeff: 0.313D+00 0.687D+00
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=1.21D-03 MaxDP=5.17D-02 DE=-2.65D-01 OVMax= 1.68D-01
Cycle 3 Pass 0 IDiag 1:
RMSU= 1.04D-03 CP: 9.98D-01 6.75D-01
E= -4708.05290555229 Delta-E= -1.402170442394 Rises=F Damp=F
DIIS: error= 1.73D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -4708.05290555229 IErMin= 2 ErrMin= 1.63D-02
ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-01 BMatP= 5.69D-01
IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01
Coeff-Com: 0.132D+00 0.442D+00 0.426D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.109D+00 0.365D+00 0.526D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=8.66D-04 MaxDP=3.65D-02 DE=-1.40D+00 OVMax= 1.06D-01
Cycle 4 Pass 0 IDiag 1:
RMSU= 3.73D-04 CP: 1.00D+00 7.97D-01 2.85D-01
E= -4708.29361922086 Delta-E= -0.240713668569 Rises=F Damp=F
DIIS: error= 1.08D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -4708.29361922086 IErMin= 4 ErrMin= 1.08D-02
ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 3.80D-01
IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01
Coeff-Com: 0.386D-01 0.949D-01 0.342D+00 0.524D+00
Coeff-En: 0.000D+00 0.000D+00 0.243D+00 0.757D+00
Coeff: 0.344D-01 0.846D-01 0.332D+00 0.549D+00
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=3.28D-04 MaxDP=1.74D-02 DE=-2.41D-01 OVMax= 4.72D-02
Cycle 5 Pass 0 IDiag 1:
RMSU= 1.39D-04 CP: 1.00D+00 7.45D-01 4.97D-01 5.34D-01
E= -4708.36898698850 Delta-E= -0.075367767640 Rises=F Damp=F
DIIS: error= 3.52D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -4708.36898698850 IErMin= 5 ErrMin= 3.52D-03
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-03 BMatP= 1.08D-01
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
Coeff-Com: 0.108D-01 0.101D-01 0.168D+00 0.357D+00 0.454D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.355D-02 0.996D+00
Coeff: 0.104D-01 0.971D-02 0.162D+00 0.344D+00 0.473D+00
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=1.02D-04 MaxDP=6.22D-03 DE=-7.54D-02 OVMax= 1.65D-02
Cycle 6 Pass 0 IDiag 1:
RMSU= 4.79D-05 CP: 1.00D+00 7.49D-01 4.90D-01 6.22D-01 4.12D-01
E= -4708.37439912851 Delta-E= -0.005412140014 Rises=F Damp=F
DIIS: error= 1.53D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -4708.37439912851 IErMin= 6 ErrMin= 1.53D-03
ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 8.08D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
Coeff-Com: 0.429D-02-0.285D-02 0.813D-01 0.185D+00 0.325D+00 0.407D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.120D+00 0.880D+00
Coeff: 0.422D-02-0.280D-02 0.800D-01 0.182D+00 0.322D+00 0.414D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=2.36D-03 DE=-5.41D-03 OVMax= 5.79D-03
Cycle 7 Pass 0 IDiag 1:
RMSU= 1.76D-05 CP: 1.00D+00 7.47D-01 4.93D-01 6.11D-01 5.10D-01
CP: 3.84D-01
E= -4708.37525474645 Delta-E= -0.000855617942 Rises=F Damp=F
DIIS: error= 2.88D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -4708.37525474645 IErMin= 7 ErrMin= 2.88D-04
ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.22D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
Coeff-Com: 0.132D-02-0.374D-02 0.251D-01 0.575D-01 0.132D+00 0.277D+00
Coeff-Com: 0.511D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.731D-01
Coeff-En: 0.927D+00
Coeff: 0.131D-02-0.373D-02 0.250D-01 0.573D-01 0.131D+00 0.276D+00
Coeff: 0.513D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=5.89D-04 DE=-8.56D-04 OVMax= 1.35D-03
Cycle 8 Pass 0 IDiag 1:
RMSU= 5.83D-06 CP: 1.00D+00 7.46D-01 4.93D-01 6.13D-01 5.03D-01
CP: 4.77D-01 5.85D-01
E= -4708.37534313035 Delta-E= -0.000088383898 Rises=F Damp=F
DIIS: error= 6.14D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -4708.37534313035 IErMin= 8 ErrMin= 6.14D-05
ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 1.21D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.411D-03-0.156D-02 0.580D-02 0.121D-01 0.382D-01 0.103D+00
Coeff-Com: 0.249D+00 0.593D+00
Coeff: 0.411D-03-0.156D-02 0.580D-02 0.121D-01 0.382D-01 0.103D+00
Coeff: 0.249D+00 0.593D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.18D-06 MaxDP=1.91D-04 DE=-8.84D-05 OVMax= 4.48D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -4708.37525546355 Delta-E= 0.000087666802 Rises=F Damp=F
DIIS: error= 7.81D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -4708.37525546355 IErMin= 1 ErrMin= 7.81D-05
ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.18D-06 MaxDP=1.91D-04 DE= 8.77D-05 OVMax= 7.73D-04
Cycle 10 Pass 1 IDiag 1:
RMSU= 1.35D-05 CP: 1.00D+00
E= -4708.37525484363 Delta-E= 0.000000619923 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -4708.37525546355 IErMin= 1 ErrMin= 7.81D-05
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 7.37D-06
IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01
Coeff-Com: 0.595D+00 0.405D+00
Coeff-En: 0.522D+00 0.478D+00
Coeff: 0.556D+00 0.444D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.94D-06 MaxDP=3.49D-04 DE= 6.20D-07 OVMax= 8.13D-04
Cycle 11 Pass 1 IDiag 1:
RMSU= 4.71D-06 CP: 1.00D+00 8.91D-01
E= -4708.37526158595 Delta-E= -0.000006742324 Rises=F Damp=F
DIIS: error= 8.12D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -4708.37526158595 IErMin= 1 ErrMin= 7.81D-05
ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 7.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.333D-02 0.362D+00 0.635D+00
Coeff: 0.333D-02 0.362D+00 0.635D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.87D-06 MaxDP=1.32D-04 DE=-6.74D-06 OVMax= 2.81D-04
Cycle 12 Pass 1 IDiag 1:
RMSU= 4.76D-07 CP: 1.00D+00 9.43D-01 6.46D-01
E= -4708.37526472492 Delta-E= -0.000003138972 Rises=F Damp=F
DIIS: error= 1.64D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -4708.37526472492 IErMin= 4 ErrMin= 1.64D-05
ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.28D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.590D-02 0.238D+00 0.427D+00 0.341D+00
Coeff: -0.590D-02 0.238D+00 0.427D+00 0.341D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=3.31D-07 MaxDP=2.57D-05 DE=-3.14D-06 OVMax= 4.48D-05
Cycle 13 Pass 1 IDiag 1:
RMSU= 1.23D-07 CP: 1.00D+00 9.43D-01 6.51D-01 3.58D-01
E= -4708.37526481016 Delta-E= -0.000000085238 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -4708.37526481016 IErMin= 5 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 1.20D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.403D-02 0.136D+00 0.245D+00 0.225D+00 0.398D+00
Coeff: -0.403D-02 0.136D+00 0.245D+00 0.225D+00 0.398D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=7.04D-08 MaxDP=4.87D-06 DE=-8.52D-08 OVMax= 8.41D-06
Cycle 14 Pass 1 IDiag 1:
RMSU= 3.64D-08 CP: 1.00D+00 9.44D-01 6.51D-01 3.87D-01 5.24D-01
E= -4708.37526481382 Delta-E= -0.000000003660 Rises=F Damp=F
DIIS: error= 3.75D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -4708.37526481382 IErMin= 6 ErrMin= 3.75D-07
ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-02 0.559D-01 0.101D+00 0.977D-01 0.220D+00 0.527D+00
Coeff: -0.175D-02 0.559D-01 0.101D+00 0.977D-01 0.220D+00 0.527D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.59D-08 MaxDP=9.39D-07 DE=-3.66D-09 OVMax= 1.93D-06
Cycle 15 Pass 1 IDiag 1:
RMSU= 1.35D-08 CP: 1.00D+00 9.44D-01 6.51D-01 3.85D-01 5.46D-01
CP: 7.88D-01
E= -4708.37526481559 Delta-E= -0.000000001772 Rises=F Damp=F
DIIS: error= 1.89D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -4708.37526481559 IErMin= 7 ErrMin= 1.89D-07
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.472D-03 0.140D-01 0.255D-01 0.266D-01 0.754D-01 0.322D+00
Coeff-Com: 0.537D+00
Coeff: -0.472D-03 0.140D-01 0.255D-01 0.266D-01 0.754D-01 0.322D+00
Coeff: 0.537D+00
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.86D-09 MaxDP=3.98D-07 DE=-1.77D-09 OVMax= 1.12D-06
SCF Done: E(RB3LYP) = -4708.37526482 A.U. after 15 cycles
NFock= 15 Conv=0.69D-08 -V/T= 2.0083
KE= 4.669613071812D+03 PE=-4.914414278650D+04 EE= 2.070255260198D+04
Leave Link 502 at Fri Sep 18 09:09:44 2020, MaxMem= 134217728 cpu: 2498.0
(Enter D:\gaussian\anzhuang\G09W\l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 940
NBasis= 940 NAE= 337 NBE= 337 NFC= 0 NFV= 0
NROrb= 940 NOA= 337 NOB= 337 NVA= 603 NVB= 603
Leave Link 801 at Fri Sep 18 09:09:44 2020, MaxMem= 134217728 cpu: 0.0
(Enter D:\gaussian\anzhuang\G09W\l1101.exe)
Using compressed storage, NAtomX= 162.
Will process 96 centers per pass.
Leave Link 1101 at Fri Sep 18 09:10:18 2020, MaxMem= 134217728 cpu: 34.0
(Enter D:\gaussian\anzhuang\G09W\l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Fri Sep 18 09:10:19 2020, MaxMem= 134217728 cpu: 1.0
(Enter D:\gaussian\anzhuang\G09W\l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 162.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 134216702.
G2DrvN: will do 41 centers at a time, making 4 passes.
G2DrvN: IPasSy=1 do centers 0 through 40.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 3107 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
G2DrvN: IPasSy=1 do centers 41 through 81.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN: IPasSy=1 do centers 82 through 122.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN: IPasSy=1 do centers 123 through 162.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
Leave Link 1110 at Fri Sep 18 16:41:55 2020, MaxMem= 134217728 cpu: 27096.0
(Enter D:\gaussian\anzhuang\G09W\l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=111111111111
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 134216120 using IRadAn= 1.
Generate precomputed XC quadrature information.
Solving linear equations simultaneously, MaxMat= 72.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 420000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.
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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
There are 489 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
Internal consistency error detected in FileIO for unit 1 I= 9 J= 0 IFail= 1.
dumping /fiocom/, unit = 1 NFiles = 89 SizExt = 32768 WInBlk = 512
defal = F LstWrd = -1830788608 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 61718382 14388126 6875351 7122944 6427136 20784052
End 61718528 14388224 6875648 7312384 6428160 60824596
End1 61718528 14388224 6875648 7312384 6428160 60824596
Wr Pntr 61718382 14388126 6875351 7122944 6427136 20580352
Rd Pntr 61718382 14388126 6875351 7122944 6427136 20580352
Length 146 98 297 189440 1024 40040544
Number 0 0 0 501 502 503
Base 11291648 6872576 -1830833860 23552 483840 96256
End 13945856 6874411 -1830788608 24552 487303 97310
End1 13945856 6874411 -1830788608 24576 487424 97792
Wr Pntr 11291648 6872576 476729856 23552 483840 96256
Rd Pntr 11291648 6872576 476729856 23552 483840 96256
Length 2654208 1835 45252 1000 3463 1054
Number 507 508 511 514 515 516
Base 97792 521728 348160 3618816 1849344 522240
End 99174 521743 466989 4061086 3618424 1849050
End1 99328 522240 467456 4061184 3618816 1849344
Wr Pntr 97792 521728 348160 3618816 1849344 522240
Rd Pntr 97792 521728 348160 3618816 1849344 522240
Length 1382 15 118829 442270 1769080 1326810
Number 517 518 520 521 522 523
Base 6272512 4945408 520192 477184 6870528 6425088
End 6424792 6272218 520197 477219 6872408 6426968
End1 6425088 6272512 520704 477696 6872576 6427136
Wr Pntr 6272512 4945408 520192 477184 6870528 6425088
Rd Pntr 6272512 4945408 520192 477184 6870528 6425088
Length 152280 1326810 5 35 1880 1880
Number 524 526 528 530 532 534
Base 7312384 9080832 8196096 6428160 8638464 9964544
End 8195984 9964432 8638366 6870430 9080734 10406814
End1 8196096 9964544 8638464 6870528 9080832 10406912
Wr Pntr 7312384 9080832 8196096 6428160 8638464 9964544
Rd Pntr 7312384 9080832 8196096 6428160 8638464 9964544
Length 883600 883600 442270 442270 442270 442270
Number 536 538 545 547 548 551
Base 10406912 10849280 6876160 6877184 14388224 474624
End 10849182 11291550 6876174 6879064 15271824 474649
End1 10849280 11291648 6876672 6879232 15271936 475136
Wr Pntr 10406912 10849280 6876160 6877184 14388224 474624
Rd Pntr 10406912 10849280 6876160 6877184 14388224 474624
Length 442270 442270 14 1880 883600 25
Number 552 559 561 562 565 569
Base 22016 43520 475136 467456 489984 6875648
End 22032 43521 475137 473800 490190 6875649
End1 22528 44032 475648 474112 490496 6876160
Wr Pntr 22016 43520 475136 467456 489984 6875648
Rd Pntr 22016 43520 475136 467456 489984 6875648
Length 16 1 1 6344 206 1
Number 571 575 577 579 580 581
Base 13945856 103424 489472 474112 41472 42496
End 14388126 347917 489498 474193 42412 43472
End1 14388126 348160 489984 474624 42496 43520
Wr Pntr 13945856 103424 489472 474112 41472 42496
Rd Pntr 13945856 103424 489472 474112 41472 42496
Length 442270 244493 26 81 940 976
Number 582 583 584 588 590 598
Base 487936 487424 490496 15271936 61718528 44032
End 489346 487506 491468 16598746 277988558 44033
End1 489472 487936 491520 16599040 277988864 44544
Wr Pntr 487936 487424 490496 15271936 61718528 44032
Rd Pntr 487936 487424 490496 15271936 61718528 44032
Length 1410 82 972 1326810 216270030 1
Number 600 603 605 606 607 619
Base 7120896 520704 521216 6874411 6876672 491520
End 7122465 520705 521217 6875351 6877142 514901
End1 7122944 521216 521728 6875351 6877184 515072
Wr Pntr 7120896 520704 521216 6874411 6876672 491520
Rd Pntr 7120896 520704 521216 6874411 6876672 491520
Length 1569 1 1 940 470 23381
Number 634 670 674 685 694 695
Base 60824596 477696 99328 4061184 6879232 515072
End 61718382 483670 100478 4944784 6881112 520122
End1 61718382 483840 100864 4944896 6881280 520192
Wr Pntr 60824596 477696 99328 4061184 6879232 515072
Rd Pntr 60824596 477696 99328 4061184 6879232 515072
Length 893786 5974 1150 883600 1880 5050
Number 698 742 761 989 991 992
Base 476160 4944896 475648 24576 37888 37376
End 477132 4944912 475649 37076 41169 37381
End1 477184 4945408 476160 37376 41472 37888
Wr Pntr 476160 4944896 475648 24576 37888 37376
Rd Pntr 476160 4944896 475648 24576 37888 37376
Length 972 16 1 12500 3281 5
Number 993 994 995 996 997 998
Base 23040 20480 22528 21504 100864 20992
End 23140 20510 22538 21604 103188 21192
End1 23552 20992 23040 22016 103424 21504
Wr Pntr 23040 20480 22528 21504 100864 20992
Rd Pntr 23040 20480 22528 21504 100864 20992
Length 100 30 10 100 2324 200
Number 999 2999 3001 3003 3005 3007
Base 44544 6881280 277988864 377359360 17926144 19253248
End 95796 7120401 377359043 476729539 19252954 20580058
End1 96256 7120896 377359360 476729856 19253248 20580352
Wr Pntr 44544 6881280 277988864 377359360 17926144 19253248
Rd Pntr 44544 6881280 277988864 377359360 17926144 19253248
Length 51252 239121 99370179 99370179 1326810 1326810
Number 3026 9996 9997 9998 9999
Base 17483776 1470431646 476729856 20580352 16599040
End 17926046 -1830833860 1470431646 20784052 17483580
End1 17926144 -1830833860 1470431646 20784052 17483776
Wr Pntr 17483776 1470431646 476729856 20580352 16599040
Rd Pntr 17483776 1470431646 476729856 20580352 16599040
Length 442270 993701790 993701790 203700 884540
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 0 WInBlk = 512
defal = F LstWrd = 1802752 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 1800901 20480 20695 916361 1358631 22575
End 1802752 20495 22575 1358631 1800901 916361
End1 1802752 20495 22575 1358631 1800901 916361
Wr Pntr 1800901 20480 20695 916361 1358631 22575
Rd Pntr 1800901 20480 20695 916361 1358631 22575
Length 1851 15 1880 442270 442270 893786
Number 998
Base 20495
End 20695
End1 20695
Wr Pntr 20495
Rd Pntr 20495
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 67072 FType=2 FMxFil=10000
Number 0
Base 20480
End 67072
End1 67072
Wr Pntr 20480
Rd Pntr 20480
Length 46592
Error termination in NtrErr:
NtrErr called from FIOCnC.
按照疑难杂症解决办法的帖子尝试解决了，还是出错
实在是看不懂，能不能求助大神帮忙看看，谢谢啦
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优化后.png
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优化后的结构
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发表于 Post on 2020-9-18 14:15:45
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