|
|
研究体系是一个酶与小分子的团簇模型，除了将边界氢饱和以及边界原子固定后，还将小分子的C-S键固定为1.9埃，但提示收敛失败
Old curvilinear step not converged, using linear step:
SCX= 1.03D-06 DXMaxT= 3.00D-01 SCLim= 1.50D-01 Fact= 1.00D+00
Error imposing constraints
虽然看了尝试了http://sobereva.com/61中的一些方法，诸如（1）SCF=NoVarAcc（2）SCF(novaracc,noincfock) int=acc2e=12（3）降低步数opt=(calcfc,ts,noeigen,maxstep=5)都没有用，google之后发现这个报错通常在QST2中发现，请问这该如何解决？
%mem=32GB
%chk=opt_C_S_1.9A_22_8_3.chk
%nprocshared=64
#p opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) scrf=(smd,solvent=water) em=gd3
输入文件如下
Title Card Required
2 1
C -1 49.44500000 49.13700000 47.40300000
C 0 48.42600000 49.17000000 46.29700000
C 0 48.34500000 47.79500000 45.57800000
C 0 47.52000000 47.83000000 44.23800000
N 0 47.88000000 48.66300000 43.28600000
O 0 46.70500000 46.97100000 43.84900000
H 0 47.45500000 49.37400000 46.79200000
H 0 48.70600000 49.98400000 45.59200000
H 0 49.39100000 47.55900000 45.28900000
H 0 48.08800000 46.90900000 46.25900000
H 0 47.45400000 48.66800000 42.35100000
H 0 48.67500000 49.25000000 43.51200000
C -1 45.42000000 39.95700000 44.22700000
C 0 44.77900000 41.14400000 44.96200000
C 0 44.83200000 42.47000000 44.24600000
C 0 45.52600000 43.61900000 44.50500000
N 0 43.75500000 42.81800000 43.35500000
C 0 44.05600000 44.05900000 42.99200000
N 0 45.07400000 44.58000000 43.68000000
H 0 43.71100000 40.92400000 45.15400000
H 0 45.16100000 41.32400000 45.98800000
H 0 46.43800000 43.67800000 45.10600000
H 0 43.45400000 44.64400000 42.25900000
H 0 45.54700000 45.50700000 43.55400000
C -1 40.59500000 39.88900000 42.03200000
C 0 40.72900000 40.84700000 43.27600000
C 0 40.03700000 42.21900000 42.97400000
N 0 40.44500000 43.21400000 43.73700000
O 0 39.09600000 42.23600000 42.19000000
H 0 40.14500000 40.47500000 44.01500000
H 0 41.80600000 40.83600000 43.54300000
H 0 39.94300000 44.09100000 43.57500000
H 0 41.15100000 42.92600000 44.42700000
C 0 41.36100000 40.93100000 38.58300000
C 0 42.55300000 41.94800000 38.49300000
C 0 42.29300000 43.33500000 39.16800000
C 0 41.16100000 44.18500000 38.67300000
O 0 40.48500000 44.82000000 39.43200000
O 0 40.83200000 44.08900000 37.36400000
H 0 43.39500000 41.45100000 38.92300000
H 0 42.88800000 41.93200000 37.50100000
H 0 42.32400000 43.14400000 40.24500000
H 0 43.15100000 43.99800000 38.89300000
H 0 40.21300000 44.74900000 36.99700000
C -1 37.05900000 41.58800000 35.37100000
C 0 38.50600000 41.51300000 36.05700000
O 0 39.18600000 40.41700000 35.52000000
H 0 39.08800000 42.49700000 35.93000000
H 0 38.42000000 41.32000000 37.11900000
H 0 40.06300000 40.74700000 35.16300000
C -1 34.69800000 38.03800000 31.39100000
C 0 33.66400000 39.22500000 31.59700000
C 0 34.31000000 40.55600000 32.04200000
C 0 33.31000000 41.67600000 32.17200000
N 0 34.03700000 42.90100000 32.55600000
C 0 34.05300000 43.38600000 33.74700000
N 0 33.34400000 42.99600000 34.72000000
N 0 34.78700000 44.49400000 33.93800000
H 0 33.03600000 39.36300000 30.66600000
H 0 32.96700000 38.78800000 32.28300000
H 0 34.72700000 40.39500000 32.98100000
H 0 35.02800000 40.89300000 31.33700000
H 0 32.82300000 41.84600000 31.15200000
H 0 32.57800000 41.33900000 32.89300000
H 0 34.53900000 43.32900000 31.79500000
H 0 32.72300000 42.24100000 34.67500000
H 0 33.45900000 43.54200000 35.57800000
H 0 35.25500000 44.93700000 33.14000000
H 0 34.85500000 44.91700000 34.90500000
C -1 35.08800000 50.91800000 34.98800000
C 0 36.56200000 51.01800000 35.26100000
C 0 36.95800000 50.83200000 36.68800000
C 0 37.16800000 49.56000000 37.23500000
C 0 37.25400000 51.97100000 37.42500000
C 0 37.65300000 49.35600000 38.54900000
C 0 37.70600000 51.75800000 38.74700000
C 0 37.89500000 50.47600000 39.33600000
O 0 38.26600000 50.38400000 40.62200000
H 0 37.10700000 50.23000000 34.79800000
H 0 36.93600000 51.95500000 34.96900000
H 0 36.99600000 48.68500000 36.65300000
H 0 37.20100000 52.92500000 36.99100000
H 0 37.86800000 48.31900000 38.82300000
H 0 37.95400000 52.60800000 39.39600000
H 0 38.76800000 51.10900000 40.86700000
C -1 35.07300000 48.20300000 42.16200000
C 0 36.50600000 47.82100000 41.89200000
C 0 37.54100000 47.92900000 43.06700000
C 0 38.23000000 46.67200000 43.61400000
O 0 38.24300000 46.37100000 44.74400000
O 0 38.73100000 45.84100000 42.68900000
H 0 36.58100000 46.85500000 41.49200000
H 0 36.89000000 48.42900000 41.06800000
H 0 38.30300000 48.66300000 42.85200000
H 0 36.94200000 48.43300000 43.88400000
H 0 38.74200000 46.31900000 41.81700000
C 0 49.93800000 51.55300000 40.76900000
C 0 49.04400000 52.53900000 40.02300000
C 0 48.34400000 51.94000000 38.76100000
C 0 47.21300000 50.96900000 39.10900000
O 0 46.74100000 50.84200000 40.23900000
O 0 46.85400000 50.13700000 38.09700000
H 0 48.32500000 52.92700000 40.72900000
H 0 49.63600000 53.40600000 39.86900000
H 0 47.72600000 52.73200000 38.29800000
H 0 49.05600000 51.56500000 37.96700000
H 0 47.35900000 50.44800000 37.26200000
S -1 42.91510245 48.55213275 37.09544835
S 0 41.00010245 50.49713275 30.95744835
S 0 38.42610245 46.08013275 35.59744835
O 0 41.92089755 47.92886725 39.52155165
O 0 45.96789755 47.20486725 40.51555165
O 0 43.71589755 47.61886725 42.08955165
O 0 44.84089755 46.23286725 37.87655165
O 0 41.17989755 50.81786725 39.69155165
O 0 39.29410245 47.46513275 35.82344835
O 0 39.46210245 50.45913275 30.91744835
O 0 37.10310245 46.49413275 35.40044835
O 0 38.91410245 45.44213275 34.38344835
O 0 38.67310245 45.35313275 36.84644835
N 0 40.63510245 47.40413275 36.33844835
C 0 44.80989755 47.76986725 39.91355165
C 0 43.84489755 48.49786725 40.97155165
C 0 44.04289755 46.72886725 38.96455165
C 0 42.46789755 48.89786725 40.47955165
C -1 42.70789755 47.28786725 38.49855165
C 0 42.49289755 50.38086725 39.82155165
C 0 41.31810245 48.43513275 36.32144835
C 0 40.90110245 49.76413275 35.69844835
C 0 41.38910245 49.90313275 34.25244835
C 0 40.92010245 48.82713275 33.31344835
C 0 41.54710245 48.91013275 31.80944835
C 0 41.57510245 50.08213275 29.36844835
H 0 45.01089755 48.63586725 39.24755165
H 0 44.50770859 49.57194783 41.02885657
H 0 43.72589755 45.87086725 39.57755165
H 0 41.77170859 49.11194783 41.21785657
H 0 42.03870859 46.60594783 37.92485657
H 0 42.95489755 50.44386725 38.81355165
H 0 42.99189755 51.03186725 40.47755165
H 0 46.66370859 46.98494783 39.66085657
H 0 44.63289755 47.48686725 42.46155165
H 0 44.29170859 45.63394783 37.29585657
H 0 39.74229141 49.83405217 35.75014343
H 0 41.21810245 50.60913275 36.34544835
H 0 41.16710245 50.85513275 33.88944835
H 0 42.49510245 49.94313275 34.24944835
H 0 41.10810245 47.82813275 33.72744835
H 0 39.86610245 48.86113275 33.21944835
H 0 40.71789755 50.49286725 38.85255165
H 0 42.66810245 48.88513275 31.94344835
H 0 41.28229141 47.84405217 31.34114343
H 0 41.91310245 51.05613275 28.91744835
H 0 42.49210245 49.45013275 29.34844835
H 0 40.69810245 49.65613275 28.82744835
O 0 39.54600000 46.98400000 40.44600000
H 0 40.10400000 47.73400000 40.22700000
H 0 40.01300000 46.24900000 40.00800000
H -1 50.31300000 49.68700000 47.10500000
H -1 49.02900000 49.57800000 48.28500000
H 0 49.71800000 48.12300000 47.60700000
H -1 46.48300000 39.99700000 44.34400000
H -1 45.05000000 39.04100000 44.63800000
H 0 45.17300000 40.00600000 43.18700000
H -1 41.47900000 39.95700000 41.43300000
H -1 40.47000000 38.88100000 42.37000000
H 0 39.74600000 40.17800000 41.44900000
H 0 41.03900000 40.84800000 39.60000000
H 0 40.54900000 41.27900000 37.97900000
H 0 41.68200000 39.97300000 38.23100000
H 0 36.58900000 42.51400000 35.63000000
H -1 37.16500000 41.52700000 34.30800000
H -1 36.45800000 40.77300000 35.71700000
H -1 35.54800000 38.19100000 32.02300000
H -1 34.23000000 37.10900000 31.64200000
H 0 35.01400000 38.01300000 30.36900000
H -1 34.68500000 51.89800000 34.84100000
H -1 34.92700000 50.33100000 34.10800000
H 0 34.60200000 50.45300000 35.82000000
H 0 35.04700000 49.08000000 42.77400000
H -1 34.57600000 48.40000000 41.23500000
H -1 34.57900000 47.40000000 42.66800000
H 0 50.58600000 52.08900000 41.43000000
H 0 49.33000000 50.87800000 41.33500000
H 0 50.52400000 51.00000000 40.06500000
eps=4
C H O N S 0
6-31G**
****
|
-
-
Desktop.zip
639.05 KB, 下载次数 Times of downloads: 13
输入和输出文件
|
发表于 Post on 2022-8-3 23:19:05
|
只看该作者 Only view this author
|只看大图 View big picture
|倒序浏览 Reverse view
|阅读模式 Reading model
收藏 Add to favorites
楼主 Author
