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本帖最后由 QiuyuLi 于 2025-6-9 08:17 编辑
各位老师好，我想请教一下，用高斯16做柔性扫描时，用了opt=ModRedundant，但提交后马上就报错，不知道问题出在哪里，想请教一下各位老师, 我的输入文件如下：
%chk=PdH-Ts3B-scan.chk
%nprocshared=24
%mem=100GB
# opt=modredundant b3lyp/genecp nosymm em=gd3bj
Title Card Required
0 1
P -2.69309710 0.05084770 0.46581283
P -0.34302610 -0.33792930 -2.11438517
O 2.86808090 0.74237670 2.52181883
O 2.35790390 -1.24524430 1.44271983
O -0.11781310 -3.48928430 2.12331083
O -0.29161610 -5.46581530 0.93320683
C -1.02264710 0.24124470 1.21936583
C -0.69029710 1.45112770 1.84487383
H -1.44179210 2.22166670 1.94853583
C 0.59594190 1.71828570 2.34104083
H 0.83540790 2.66987270 2.80147583
C 1.53845490 0.72278270 2.19062183
C 3.37372690 -0.56055130 2.18909083
H 3.58341890 -1.11546130 3.11094383
H 4.26543490 -0.45360630 1.56767183
C 1.23051090 -0.47116230 1.54523883
C -0.01603410 -0.74421530 1.00776583
C -3.82086110 0.92147570 1.63098883
C -5.03003710 1.43103170 1.13444783
H -5.27213510 1.28329870 0.08852283
C -5.91932710 2.08876270 1.98491983
H -6.84967810 2.48218870 1.58543283
C -5.61702610 2.24307070 3.33942283
H -6.30643710 2.76372470 3.99776583
C -4.42616510 1.71851970 3.84525183
H -4.18550610 1.82465170 4.89912383
C -3.53600410 1.05609970 2.99911483
H -2.61134010 0.66327070 3.40666183
C -3.14258110 -1.72080530 0.73618683
C -3.33192410 -2.20673430 2.03673783
H -3.21004510 -1.54710930 2.88852783
C -3.68569610 -3.53985030 2.25259883
H -3.83051610 -3.90190330 3.26653883
C -3.85274410 -4.40163830 1.16688483
H -4.12856110 -5.43950130 1.33018183
C -3.66318710 -3.92223130 -0.13144917
H -3.77935510 -4.58962330 -0.97938017
C -3.30967810 -2.59352430 -0.34696017
H -3.13468010 -2.24528730 -1.35373817
C -0.24747910 -1.96229230 -1.24571717
C -0.17722110 -1.97179930 0.18146683
C -0.18649910 -3.21491930 0.78223783
C -0.37932710 -4.89454430 2.25029483
H 0.37581490 -5.34870130 2.89401783
H -1.39143510 -5.04103030 2.64356483
C -0.28815910 -4.40638530 0.06648383
C -0.34942110 -4.41646530 -1.30962617
H -0.41912310 -5.34094630 -1.87124817
C -0.32769710 -3.16468530 -1.95268917
H -0.37877310 -3.14461130 -3.03387017
C -0.11614810 -0.75414830 -3.88626417
C -1.21094910 -1.32643530 -4.55518217
H -2.14046710 -1.48594030 -4.01785517
C -1.12333610 -1.63382830 -5.91147717
H -1.97649210 -2.07820530 -6.41664917
C 0.04562790 -1.35042530 -6.62310117
H 0.10914290 -1.58032330 -7.68288617
C 1.12735190 -0.76025830 -5.96840217
H 2.03604990 -0.52752230 -6.51636917
C 1.05107490 -0.46605330 -4.60477117
H 1.89961390 -0.00833130 -4.11034317
C 1.24697790 0.43056070 -1.62158017
C 1.27975190 1.76305670 -1.20119717
H 0.36159790 2.32616070 -1.14629217
C 2.48274690 2.35418770 -0.81425717
H 2.48515990 3.38551270 -0.47398217
C 3.66566890 1.61496070 -0.84297917
H 4.60182190 2.07115070 -0.53495117
C 3.64085790 0.27850570 -1.25429817
H 4.55690490 -0.30503930 -1.26867317
C 2.43793990 -0.31355330 -1.63492017
H 2.41857390 -1.35821130 -1.92985017
Pd -2.45162110 0.92023270 -1.72288117
O -3.12413900 -1.21334400 -2.99824200
C -4.20778600 -1.51131400 -2.37586200
O -4.82984300 -0.74808000 -1.61249200
C -4.74504300 -2.95188500 -2.59098400
C -5.59771600 -2.93983000 -3.87501300
H -4.98877200 -2.65738000 -4.74116500
H -6.02515300 -3.93244400 -4.06437400
H -6.42367100 -2.22429500 -3.78896200
C -3.59551500 -3.95697500 -2.76956200
H -2.97424100 -3.69009500 -3.62877500
H -2.94779100 -3.99654300 -1.88877100
H -3.99801200 -4.96459600 -2.93254500
C -5.61161300 -3.35256800 -1.38362100
H -6.01591700 -4.36308300 -1.52514800
H -5.02927200 -3.33344200 -0.45321600
H -6.44407600 -2.65615200 -1.25934600
C -5.18797011 6.28566560 -1.67021517
C -4.37773411 7.34409460 -1.24855617
C -2.99749711 7.15567860 -1.13235317
C -2.42800111 5.91903160 -1.42889617
C -3.24179211 4.84188860 -1.83345817
C -4.62917311 5.04199160 -1.95099017
H -6.26151511 6.42108160 -1.76607517
H -4.81759811 8.30853160 -1.01311117
H -2.36092511 7.97429560 -0.80943017
H -1.35709011 5.76980460 -1.33353817
H -5.25961611 4.21218460 -2.24375417
C -2.64345811 3.55994860 -2.09398917
C -1.83031311 2.70729160 -2.53495317
C -0.64857611 2.23397160 -3.18462417
H 0.14333989 2.97370960 -3.30893017
C -0.47718211 0.98322260 -3.63911917
H -1.24036811 0.22291860 -3.50357217
H 0.44383089 0.69893760 -4.13889417
H -3.73686199 2.50128910 -1.33655400
108 101 S 10.0 -0.07
-C -H -O -P 0
6-31G(d)
****
-Pd 0
SDD
****
-Pd 0
SDD
谢谢各位老师们的帮助
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发表于 Post on 2025-6-8 23:17:41
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