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【悬赏金币】回答本帖问题，作者myw123456将赠送您 13 个金币

myw123456

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 19.8
红花: 1
帖子: 63
在线: 31.4小时
虫号: 15269799
注册: 2019-06-05
专业: 分离过程

[求助] 二维柔性扫描遇到的问题

各位老师，能帮我看看我有什么问题吗，下面是我的的gjf文件，我的报错信息如下。
%nprocshared=20
%mem=45GB
%chk=scan1.chk
#p opt=modredundant oniom(wb97xd/6-31g(d,p):uff) geom=connectivity scf=xqc

scan1

0 1 0 1 0 1
Al-Al3       -1 1.39801000 -8.24002800 -4.80794800 L
Al-Al3       -1 4.03421800 -3.96711400 -4.81009600 L
Al-Al3       -1 -1.42304200 -5.39963000 -4.80831100 H
Al-Al3       -1 -6.44160700 -5.25308300 -4.80724300 H
P-P_3+5       -1 1.47984500 -5.33111800 -3.72306900 L
Al-Al3       -1 1.43063200 -5.43027800 -0.56691400 H
O-O_3          -1 2.47999000 -4.34049500 -4.14785700 L
O-O_3          -1 1.48209500 -5.37178400 -2.26380500 L H-H_ 6 0.0000
O-O_3          -1 0.11114100 -4.93625000 -4.16406400 L H-H_ 3 0.0000
O-O_3          -1 1.84099400 -6.71013800 -4.26562300 L
P-P_3+5       -1 6.51254200 -5.49159500 -3.72415900 L
Al-Al3       -1 6.45128800 -5.39712500 -0.56812900 L
O-O_3          -1 6.87035400 -6.85337500 -4.14794700 L
O-O_3          -1 6.47622400 -5.47214000 -2.26490700 L
O-O_3          -1 7.53884100 -4.50399100 -4.16592000 L
O-O_3          -1 5.13769100 -5.11523600 -4.26695200 L
P-P_3+5       -1 3.85721700 -9.76980100 -3.72200400 L
O-O_3          -1 2.49896200 -9.39910300 -4.14602900 L
O-O_3          -1 3.89227400 -9.74701600 -2.26277000 L
O-O_3          -1 4.87055800 -8.76771300 -4.26556700 L
P-P_3+5       -1 -1.50432700 -8.30776200 -3.72131100 L
Al-Al3       -1 -1.45372900 -8.20626200 -0.56534100 H
O-O_3          -1 -2.50467400 -9.29868800 -4.14492400 L
O-O_3          -1 -1.50590900 -8.26603500 -2.26207500 L H-H_ 22 0.0000
O-O_3          -1 -0.13584100 -8.70292500 -4.16264900 L
O-O_3          -1 -1.86570900 -6.92912100 -4.26468300 L H-H_ 3 0.0000
P-P_3+5       -1 -6.53703300 -8.14728000 -3.72022200 L
O-O_3          -1 -6.89504200 -6.78579800 -4.14481800 L H-H_ 4 0.0000
O-O_3          -1 -6.50007300 -8.16569300 -2.26097300 L H-H_ 391 0.0000
O-O_3          -1 -5.16241600 -8.52402900 -4.26336900 L
P-P_3+5       0 -3.96902100 -3.97260400 -3.50194900 H
O-O_3          0 -2.49218700 -4.28104000 -3.80981200 H
O-O_3          0 -4.44972700 -4.24369600 -2.08518400 H
O-O_3          0 -4.24644100 -2.54852300 -4.02609000 H
O-O_3          0 -4.79092500 -4.93001500 -4.40599600 H
Al-Al3       -1 13.36182600 -1.51165200 -4.81311300 L
Al-Al3       -1 10.54083500 1.32876700 -4.81349900 L
Al-Al3       -1 5.52224200 1.47534400 -4.81240800 L
Al-Al3       -1 7.90457200 -2.94424000 -4.81134900 L
P-P_3+5       -1 13.44367100 1.39729700 -3.72823500 L
Al-Al3       -1 13.39448200 1.29806100 -0.57213700 L
O-O_3          -1 13.44590600 1.35659900 -2.26897100 L
O-O_3          -1 12.07498600 1.79213900 -4.16923600 L
O-O_3          -1 13.80482000 0.01825600 -4.27078700 L
P-P_3+5       -1 10.45947500 -1.57938900 -3.72647500 L
Al-Al3       -1 10.51010400 -1.47786700 -0.57047500 L
O-O_3          -1 9.45916600 -2.57026900 -4.15008800 L
O-O_3          -1 10.45790600 -1.53763400 -2.26724100 L
O-O_3          -1 11.82796900 -1.97455600 -4.16781500 L
O-O_3          -1 10.09808900 -0.20074600 -4.26986300 L
P-P_3+5       -1 5.42679300 -1.41888700 -3.72538700 L
Al-Al3       -1 5.48943500 -1.51115600 -0.56931800 L
O-O_3          -1 5.06878800 -0.05741400 -4.14999800 L
O-O_3          -1 5.46377800 -1.43728500 -2.26613900 L
O-O_3          -1 4.40029300 -2.40681000 -4.16596500 L
O-O_3          -1 6.80139800 -1.79564000 -4.26853400 L
P-P_3+5       -1 8.08212500 2.85932800 -3.72754300 L
Al-Al3       -1 7.97101100 2.85350500 -0.57146400 L
O-O_3          -1 9.44015400 2.48827100 -4.15191800 L
O-O_3          -1 8.04770500 2.83755700 -2.26827700 L
O-O_3          -1 7.73977700 4.24185300 -4.16913500 L
O-O_3          -1 7.06853600 1.85684600 -4.26991800 L
Al-Al3       -1  -10.41083500 -1.24325800 -4.80779000 L
Al-Al3       -1 -5.39225100 -1.38984900 -4.80890100 H
P-P_3+5       -1  -10.32899200 1.66564700 -3.72291300 L
Al-Al3       -1  -10.37818200 1.56646800 -0.56681500 L
O-O_3          -1 -9.32883700 2.65626500 -4.14770100 L
O-O_3          -1  -10.32678700 1.62500000 -2.26364900 L
O-O_3          -1  -11.69769600 2.06049900 -4.16391500 L
O-O_3          -1 -9.96789500 0.28665700 -4.26546600 L
P-P_3+5       -1 -5.29634700 1.50520100 -3.72400200 L
Al-Al3       -1 -5.35752600 1.59958500 -0.56795500 H
O-O_3          -1 -4.93851300 0.14340600 -4.14777100 L H-H_ 64 0.0000
O-O_3          -1 -5.33259000 1.52460500 -2.26475100 L H-H_ 72 0.0000
O-O_3          -1 -4.26998800 2.49276900 -4.16576400 L
O-O_3          -1 -6.67114600 1.88152900 -4.26679500 L
P-P_3+5       -1 -7.95162900 -2.77303100 -3.72184700 L
Al-Al3       -1 -7.83913200 -2.76494700 -0.56577700 H
O-O_3          -1 -9.30988600 -2.40233200 -4.14587200 L
O-O_3          -1 -7.91658200 -2.75026900 -2.26261400 L H-H_ 78 0.0000
O-O_3          -1 -7.60956300 -4.15588800 -4.16260800 L H-H_ 4 0.0000
O-O_3          -1 -6.93828300 -1.77093800 -4.26539300 L H-H_ 64 0.0000
P-P_3+5       -1  -13.31322500 -1.31096100 -3.72115600 L
Al-Al3       -1  -13.26259500 -1.20949700 -0.56515300 L
O-O_3          -1  -13.31476400 -1.26925700 -2.26192000 L
O-O_3          -1  -11.94472200 -1.70613300 -4.16249400 L
O-O_3          -1  -13.67456300 0.06764300 -4.26454100 L
Al-Al3       -1 1.55296300 5.48512800 -4.81295600 L
Al-Al3       -1 6.57156400 5.33854800 -4.81404600 L
Al-Al3       -1 -1.26806100 8.32556800 -4.81334200 L
Al-Al3       -1 -3.90423900 4.05251000 -4.81119300 L
P-P_3+5       -1 1.63481800 8.39407200 -3.72807800 L
Al-Al3       -1 1.58562900 8.29483700 -0.57198000 L
O-O_3          -1 2.63494100 9.38464000 -4.15286500 L
O-O_3          -1 1.63705100 8.35337400 -2.26881400 L
O-O_3          -1 0.26612300 8.78892000 -4.16908000 L
O-O_3          -1 1.99596500 7.01503000 -4.27063200 L
P-P_3+5       -1 6.66750900 8.23356500 -3.72916700 L
O-O_3          -1 7.02532100 6.87178500 -4.15295500 L
O-O_3          -1 6.63118900 8.25301900 -2.26991500 L
O-O_3          -1 5.29264900 8.60992900 -4.27196100 L
P-P_3+5       -1 4.01216900 3.95535500 -3.72701200 L
Al-Al3       -1 4.12472000 3.96346500 -0.57099100 L
O-O_3          -1 2.65390100 4.32601500 -4.15103700 L
O-O_3          -1 4.04725300 3.97818300 -2.26777800 L
O-O_3          -1 4.35426400 2.57242300 -4.16775900 L
O-O_3          -1 5.02550900 4.95744300 -4.27057600 L
P-P_3+5       -1 -1.34934400 5.41736500 -3.72632000 L
Al-Al3       -1 -1.29877700 5.51892400 -0.57031800 L
O-O_3          -1 -2.34966200 4.42649100 -4.14993300 L
O-O_3          -1 -1.35095500 5.45914700 -2.26708300 L
O-O_3          -1 0.01911500 5.02221900 -4.16765800 L
O-O_3          -1 -1.71076500 6.79602900 -4.26970700 L
P-P_3+5       -1 -6.38206100 5.57788900 -3.72523000 L
Al-Al3       -1 -6.31941000 5.48561500 -0.56916100 L
O-O_3          -1 -6.74006600 6.93936200 -4.14984300 L
O-O_3          -1 -6.34506000 5.55948000 -2.26598200 L
O-O_3          -1 -7.40853400 4.58995000 -4.16580900 L
O-O_3          -1 -5.00742200 5.20111600 -4.26837700 L
P-P_3+5       -1 -3.72677300 9.85613000 -3.72738500 L
O-O_3          -1 -2.36874100 9.48507000 -4.15176100 L
O-O_3          -1 -3.76116600 9.83434200 -2.26812100 L
O-O_3          -1 -4.74036100 8.85364700 -4.26976200 L
P-P_3+5       -1 1.44682900 -8.33953100 0.52002800 L
Al-Al3       -1 1.39994400 -8.23695300 3.67605200 L
O-O_3          -1 2.42435400 -9.35278800 0.09597200 L
O-O_3          -1 1.45000200 -8.29785400 1.97926300 L
O-O_3          -1 0.06956100 -8.70370100 0.07930700 L H-H_ 22 0.0000
O-O_3          -1 1.83901200 -6.96940800 -0.02352800 L H-H_ 6 0.0000
P-P_3+5       -1 6.48186600 -8.29271800 0.51886300 L
O-O_3          -1 6.87033800 -6.93967700 0.09408500 L
O-O_3          -1 6.44514300 -8.31029900 1.97812800 L
O-O_3          -1 5.09886000 -8.63832200 -0.02366600 L
P-P_3+5       -1 3.92380900 -3.95565400 0.51787500 L
Al-Al3       -1 4.03615000 -3.96404100 3.67390300 L
O-O_3          -1 2.55752500 -4.29590600 0.09411700 L H-H_ 6 0.0000
O-O_3          -1 3.95834600 -3.97818200 1.97712600 L
O-O_3          -1 4.29706900 -2.58112300 0.07612300 L
O-O_3          -1 4.91426900 -4.98074700 -0.02495000 L
P-P_3+5       0 -1.57929200 -5.24215000 0.39586200 H
Al-Al3       -1 -1.42110800 -5.39659100 3.67562300 H
O-O_3          0 -2.47757000 -4.13126700 -0.23613500 H
O-O_3          0 -1.52902300 -5.20177600 1.91180100 H
O-O_3          0 -0.17750700 -4.88133000 -0.11046600 H
O-O_3          0 -1.96476000 -6.63218300 -0.05807400 H
P-P_3+5       0 -6.21306700 -5.51677300 0.48775000 H
Al-Al3       -1 -6.43964600 -5.24999200 3.67666000 H
O-O_3          0 -7.11538400 -6.61481900 -0.03569700 H
O-O_3          0 -6.50045200 -5.37044900 1.97953900 H
O-O_3          0 -6.46657700 -4.05026500 -0.04211500 H
O-O_3          0 -4.72979700 -5.74463700 0.13921200 H
P-P_3+5       -1 -3.94635700 -9.68015200 0.52174300 L
O-O_3          -1 -2.58027300 -9.34020200 0.09711200 L H-H_ 22 0.0000
O-O_3          -1 -3.98024000 -9.65658400 1.98099200 L
O-O_3          -1 -4.93706200 -8.65544000 -0.02139100 L H-H_ 391 0.0000
P-P_3+5       -1 1.48177800 -5.32804400 4.76098000 L
O-O_3          -1 2.48192500 -4.33742000 4.33619200 L
O-O_3          -1 0.11307300 -4.93314400 4.31993500 L H-H_ 141 0.0000
O-O_3          -1 1.84292800 -6.70706400 4.21839600 L
P-P_3+5       -1 6.51447700 -5.48852000 4.75989000 L
O-O_3          -1 6.87228700 -6.85030100 4.33610200 L
O-O_3          -1 7.54077500 -4.50091900 4.31809900 L
O-O_3          -1 5.13962300 -5.11216200 4.21706700 L
P-P_3+5       -1 3.85915000 -9.76672800 4.76204500 L
O-O_3          -1 2.50089700 -9.39602900 4.33802000 L
O-O_3          -1 4.87249100 -8.76463900 4.21845100 L
P-P_3+5       -1 -1.50239400 -8.30468800 4.76273800 L
O-O_3          -1 -2.50274200 -9.29561400 4.33912500 L
O-O_3          -1 -0.13390700 -8.69985000 4.32137000 L
O-O_3          -1 -1.86374000 -6.92606000 4.21933000 L H-H_ 141 0.0000
P-P_3+5       -1 -6.53509800 -8.14420500 4.76382600 L
O-O_3          -1 -6.89310100 -6.78274800 4.33918600 L H-H_ 147 0.0000
O-O_3          -1 -5.16048200 -8.52095500 4.22065000 L
P-P_3+5       -1 -3.87977300 -3.86599900 4.76167100 L
O-O_3          -1 -2.52174900 -4.23704300 4.33729600 L H-H_ 141 0.0000
O-O_3          -1 -4.22206000 -2.48339700 4.32004100 L H-H_ 223 0.0000
O-O_3          -1 -4.89336900 -4.86848200 4.21929100 L H-H_ 147 0.0000
P-P_3+5       -1 13.41064400 -1.61115500 0.51486300 L
Al-Al3       -1 13.36375900 -1.50857800 3.67088700 L
O-O_3          -1 13.41384500 -1.56943500 1.97409800 L
O-O_3          -1 12.03336100 -1.97534900 0.07413900 L
O-O_3          -1 13.80283000 -0.24103100 -0.02869300 L
P-P_3+5       -1 10.49444500 1.43213100 0.51442500 L
Al-Al3       -1 10.54276900 1.33184200 3.67050000 L
O-O_3          -1 9.51669700 2.44502900 0.09008100 L
O-O_3          -1 10.49191200 1.39146800 1.97369100 L
O-O_3          -1 11.87147600 1.79592100 0.07280900 L
O-O_3          -1 10.10201300 0.06161400 -0.02795900 L
P-P_3+5       -1 5.45938600 1.38528500 0.51559100 L
Al-Al3       -1 5.52417500 1.47841800 3.67159200 L
O-O_3          -1 5.07075300 0.03198700 0.09197000 L
O-O_3          -1 5.49679100 1.40395000 1.97482500 L
O-O_3          -1 4.45546400 2.39578100 0.07428300 L
O-O_3          -1 6.84215700 1.73051200 -0.02782100 L
P-P_3+5       -1 8.01746000 -2.95175400 0.51657900 L
Al-Al3       -1 7.90650600 -2.94116700 3.67264900 L
O-O_3          -1 9.38354800 -2.61181000 0.09194400 L
O-O_3          -1 7.98358800 -2.92816900 1.97582700 L
O-O_3          -1 7.64399900 -4.32660400 0.07599200 L
O-O_3          -1 7.02675300 -1.92705200 -0.02653700 L
P-P_3+5       -1 13.44560700 1.40037100 4.75581400 L
O-O_3          -1 12.07691900 1.79521300 4.31478400 L
O-O_3          -1 13.80675200 0.02132900 4.21323100 L
P-P_3+5       -1 10.46140900 -1.57631700 4.75757300 L
O-O_3          -1 9.46110000 -2.56719500 4.33396000 L
O-O_3          -1 11.82990400 -1.97148300 4.31620500 L
O-O_3          -1 10.10002200 -0.19767200 4.21415500 L
P-P_3+5       -1 5.42872600 -1.41581300 4.75866200 L
O-O_3          -1 5.07072100 -0.05434200 4.33405000 L
O-O_3          -1 4.40222800 -2.40373700 4.31805400 L
O-O_3          -1 6.80333100 -1.79256600 4.21548500 L
P-P_3+5       -1 8.08405700 2.86240300 4.75650700 L
O-O_3          -1 9.44208700 2.49134500 4.33213100 L
O-O_3          -1 7.74171000 4.24492700 4.31488300 L
O-O_3          -1 7.07046900 1.85992100 4.21410100 L
P-P_3+5       -1  -10.36206800 -1.34273100 0.52018400 L
Al-Al3       -1  -10.40890200 -1.24018400 3.67620900 L
O-O_3          -1 -9.38454500 -2.35595800 0.09610200 L H-H_ 78 0.0000
O-O_3          -1  -10.35886800 -1.30106800 1.97941900 L
O-O_3          -1  -11.73927900 -1.70692100 0.07946100 L
O-O_3          -1 -9.96988300 0.02739300 -0.02337200 L
P-P_3+5       0 -5.30041400 -1.25499300 0.34286500 H
Al-Al3       -1 -5.39024200 -1.38667100 3.67511100 H
O-O_3          0 -4.73300700 0.14335900 0.19210900 H
O-O_3          0 -5.33075700 -1.56894900 1.87871500 H
O-O_3          0 -4.26747400 -2.13241600 -0.41666100 H
O-O_3          0 -6.72970500 -1.38219600 -0.16085500 H
P-P_3+5       -1 -7.88504600 3.04112000 0.51803200 L
Al-Al3       -1 -7.77269500 3.03272900 3.67405900 L
O-O_3          -1 -9.25132700 2.70087000 0.09426600 L
O-O_3          -1 -7.85049000 3.01858400 1.97728100 L
O-O_3          -1 -7.51176000 4.41563600 0.07627900 L
O-O_3          -1 -6.89455100 2.01601800 -0.02479700 L H-H_ 72 0.0000
P-P_3+5       -1  -13.27821400 1.70049000 0.51974700 L
Al-Al3       -1  -13.22994100 1.60023000 3.67582200 L
O-O_3          -1  -13.28074900 1.65988500 1.97901200 L
O-O_3          -1  -11.90120500 2.06436100 0.07813100 L
O-O_3          -1  -13.67064700 0.32997200 -0.02263800 L
P-P_3+5       -1  -10.32705800 1.66872100 4.76113700 L
O-O_3          -1 -9.32690400 2.65934100 4.33634900 L
O-O_3          -1  -11.69576100 2.06357300 4.32010500 L
O-O_3          -1 -9.96596100 0.28973100 4.21855400 L
P-P_3+5       -1 -5.29441200 1.50827500 4.76004700 L
O-O_3          -1 -4.93662300 0.14650000 4.33625800 L H-H_ 223 0.0000
O-O_3          -1 -4.26805400 2.49584100 4.31825500 L
O-O_3          -1 -6.66921100 1.88460300 4.21722400 L
P-P_3+5       -1 -7.94969600 -2.76995800 4.76220100 L
O-O_3          -1 -9.30795200 -2.39925700 4.33817800 L
O-O_3          -1 -7.60763900 -4.15283200 4.32142800 L H-H_ 147 0.0000
O-O_3          -1 -6.93634300 -1.76790200 4.21861900 L H-H_ 223 0.0000
P-P_3+5       -1  -13.31129000 -1.30788700 4.76289500 L
O-O_3          -1  -11.94278700 -1.70305900 4.32152600 L
O-O_3          -1  -13.67262900 0.07071700 4.21947700 L
P-P_3+5       -1 1.60178200 5.38562500 0.51502000 L
Al-Al3       -1 1.55489700 5.48820300 3.67104300 L
O-O_3          -1 2.57928800 4.37233300 0.09096400 L
O-O_3          -1 1.60498100 5.42734600 1.97425400 L
O-O_3          -1 0.22449900 5.02143100 0.07429500 L
O-O_3          -1 1.99396800 6.75574900 -0.02853700 L
P-P_3+5       -1 6.63684900 5.43246700 0.51385500 L
Al-Al3       -1 6.57349800 5.34162100 3.66995200 L
O-O_3          -1 7.02528100 6.78546300 0.08907600 L
O-O_3          -1 6.60011000 5.41486000 1.97312000 L
O-O_3          -1 7.64056100 4.42165600 0.07282300 L
O-O_3          -1 5.25382400 5.08685100 -0.02867500 L
P-P_3+5       -1 4.07876700 9.76951000 0.51286600 L
O-O_3          -1 2.71248600 9.42925900 0.08910100 L
O-O_3          -1 4.11330400 9.74698400 1.97211700 L
O-O_3          -1 5.06923500 8.74441200 -0.02995800 L
P-P_3+5       -1 -1.31440000 8.42890100 0.51458200 L
Al-Al3       -1 -1.26612800 8.32864200 3.67065800 L
O-O_3          -1 -2.29215200 9.44180000 0.09023800 L
O-O_3          -1 -1.31696000 8.38825500 1.97384800 L
O-O_3          -1 0.06257900 8.79272100 0.07296600 L
O-O_3          -1 -1.70683300 7.05838400 -0.02780100 L
P-P_3+5       -1 -6.34945100 8.38205000 0.51574500 L
O-O_3          -1 -6.73807600 7.02874700 0.09212500 L
O-O_3          -1 -6.31208800 8.40074000 1.97498000 L
O-O_3          -1 -4.96673200 8.72730900 -0.02766400 L
P-P_3+5       -1 -3.79142800 4.04504200 0.51673500 L
Al-Al3       -1 -3.90230500 4.05558300 3.67280700 L
O-O_3          -1 -2.42534000 4.38498600 0.09209900 L
O-O_3          -1 -3.82523200 4.06858600 1.97598400 L
O-O_3          -1 -4.16482500 2.67015100 0.07614800 L H-H_ 72 0.0000
O-O_3          -1 -4.78208300 5.06971100 -0.02638100 L
P-P_3+5       -1 1.63675200 8.39714700 4.75597200 L
O-O_3          -1 2.63687600 9.38771400 4.33118300 L
O-O_3          -1 0.26805600 8.79199300 4.31493900 L
O-O_3          -1 1.99790000 7.01810400 4.21338800 L
P-P_3+5       -1 6.66944300 8.23663800 4.75488200 L
O-O_3          -1 7.02725400 6.87485800 4.33109400 L
O-O_3          -1 5.29458300 8.61300200 4.21205800 L
P-P_3+5       -1 4.01410300 3.95842700 4.75703700 L
O-O_3          -1 2.65583500 4.32908900 4.33301200 L
O-O_3          -1 4.35619900 2.57549900 4.31626100 L
O-O_3          -1 5.02744500 4.96051700 4.21344300 L
P-P_3+5       -1 -1.34741100 5.42043900 4.75773000 L
O-O_3          -1 -2.34772900 4.42956400 4.33411700 L
O-O_3          -1 0.02104900 5.02529300 4.31636100 L
O-O_3          -1 -1.70883200 6.79910400 4.21431300 L
P-P_3+5       -1 -6.38012800 5.58096200 4.75881800 L
O-O_3          -1 -6.73813200 6.94243500 4.33420700 L
O-O_3          -1 -7.40660100 4.59302400 4.31821100 L
O-O_3          -1 -5.00549000 5.20419100 4.21564200 L
P-P_3+5       -1 -3.72483900 9.85920400 4.75666300 L
O-O_3          -1 -2.36680700 9.48814400 4.33228800 L
O-O_3          -1 -4.73842800 8.85672200 4.21425900 L
H-H_          -1 -1.50385700 -8.26609700 6.11218500 L
H-H_          -1 -3.91158000 -3.88609400 6.11114600 L
H-H_          -1 -5.32793700 1.52623000 6.10951200 L
H-H_          -1 -6.34590900 5.56393900 6.10827800 L
H-H_          -1 -7.91729700 -2.74887100 6.11164900 L
H-H_          -1 -6.50090600 -8.16123700 6.11328700 L
H-H_          -1  -13.31271500 -1.26932000 6.11234300 L
H-H_          -1 -3.75664500 9.83905500 6.10613700 L
H-H_          -1 -1.34890100 5.45907800 6.10717500 L
H-H_          -1 1.48385800 -5.36565800 6.11045500 L
H-H_          -1 3.89157200 -9.74565600 6.11149200 L
H-H_          -1 4.04654800 3.97954000 6.10648200 L
H-H_          -1 5.46292900 -1.43282700 6.10812100 L
H-H_          -1 6.48088900 -5.47052900 6.10935300 L
H-H_          -1 1.63881800 8.35951000 6.10544500 L
H-H_          -1 8.05222800 2.84226800 6.10598200 L
H-H_          -1 6.63585400 8.25463100 6.10434400 L
H-H_          -1 10.45995900 -1.53770000 6.10701900 L
H-H_          -1 7.59852300 9.13070300 4.35493600 L
H-H_          -1 13.44767100 1.36273400 6.10528800 L
H-H_          -1  -10.32502000 1.63113200 6.11061000 L
H-H_          -1 -1.31444700 8.37996500 -6.36169200 L
H-H_          -1 1.44368900 -8.29559900 -6.35627700 L
H-H_          -1 -3.83390900 4.06437400 -6.35955100 L
H-H_          -1 -1.46936800 -5.34519700 -6.35668300 L H-H_ 3 0.0000
H-H_          -1 -5.36800300 -1.32295800 -6.35724900 L H-H_ 64 0.0000
H-H_          -1 -6.46657300 -5.32102400 -6.35555100 L H-H_ 4 0.0000
H-H_          -1  -10.36517900 -1.29881500 -6.35612200 L
H-H_          -1 1.59866500 5.42959600 -6.36128700 L
H-H_          -1 5.49725400 1.40739100 -6.36071600 L
H-H_          -1 6.59584800 5.40537800 -6.36241500 L
H-H_          -1 7.97491000 -2.93238100 -6.35970700 L
H-H_          -1 10.49442600 1.38317800 -6.36184800 L
H-H_          -1 13.40752900 -1.56718500 -6.36144200 L
H-H_          -1 3.96322000 -3.98001900 -6.35841500 L
H-H_          -1 14.30810300 -2.54147200 0.12553000 L
H-H_          -1 14.34999600 -2.54693300 4.26389400 L
H-H_          -1 14.34807300 -2.55001800 -4.22014300 L
H-H_          -1 14.36193800 2.30678800 -4.11825400 L
H-H_          -1 14.40395100 2.31430700 0.02007700 L
H-H_          -1 14.36387200 2.30986300 4.36579600 L
H-H_          -1 4.16886900  -11.01866500 4.36301000 L
H-H_          -1 7.39054000 -9.20781300 0.11959400 L
H-H_          -1 4.16693500  -11.02174600 -4.12101400 L
H-H_          -1 -7.46630600 -9.04163200 -4.11908000 L
H-H_          -1 -4.28444600  -10.92478200 0.12287700 L
H-H_          -1 -7.46436600 -9.03855200 4.36494400 L
H-H_          -1  -14.23159600 -2.22081000 -4.11008800 L
H-H_          -1  -14.27180000 -2.22530200 0.02826400 L
H-H_          -1  -14.22966300 -2.21773500 4.37396300 L
H-H_          -1  -14.17587600 2.63049700 0.13015000 L
H-H_          -1  -14.21593200 2.63898900 4.26853000 L
H-H_          -1 -7.25830700 9.29685400 0.11623200 L
H-H_          -1 -4.03473600 11.11084300 4.35683900 L
H-H_          -1 -4.03667300 11.10777800 -4.12718400 L
H-H_          -1 4.41668200 11.01385100 0.11295300 L
H-H_          -1 7.59659600 9.12763400 -4.12908800 L
H-H_          -1 -4.31530700 -9.56590700 -6.24977000 L
H-H_          -1 -4.18756900  -11.07605200 -4.38817300 L
H-H_          -1 -4.51503100  -10.99963700 4.10461700 L
H-H_          -1 4.39755200  -11.10178900 -0.13932100 L
H-H_          -1 7.03949900 -7.94920200 -6.06665300 L
H-H_          -1 6.72409100 -9.80529300 -4.57741000 L
H-H_          -1 7.34175700 -9.44501200 4.10135200 L
H-H_          -1 7.55321000 9.36868500 -0.14743200 L
H-H_          -1 -5.94875800 9.84662700 -5.20910000 L
H-H_          -1 -7.55529500 8.07819800 -5.44168500 L
H-H_          -1 -7.70744600 2.99887200 -6.27808200 L
H-H_          -1  -12.92689200 2.96930000 -5.23841900 L
H-H_          -1  -14.49497700 1.16090500 -5.42068100 L
H-H_          -1 -7.20766400 9.53703300 4.09779900 L
Al-Al3       -1 6.60625500 8.32803400 -0.57313700 L
Al-Al3       -1 -7.77462800 3.02965600 -4.80994000 L
Al-Al3       -1 -6.28468700 8.47519900 3.67174800 L
Al-Al3       -1 -6.28662100 8.47212400 -4.81225000 L
Al-Al3       -1  -13.23187600 1.59715600 -4.80817700 L
Al-Al3       -1 -4.05922000 -9.67259500 -4.80618500 L
Al-Al3       -1 3.96976700 -9.76169000 -0.56598100 L
Al-Al3       -1 -4.05728600 -9.66952100 3.67781500 L
Al-Al3       -1 6.41660800 -8.38659600 -4.80903700 L
Al-Al3       -1 6.41854100 -8.38352100 3.67496000 L
Co-Co6+3       0 -4.33634000 -3.96081800 -0.26415100 H
H-H_          -1 -7.42111300 -9.27986400 -0.13727300 L H-H_ 391 0.0000
Al-Al3       -1 -6.47437300 -8.23943800 -0.56414000 H
H-H_          -1 4.64902800 11.09154800 4.09455100 L
Al-Al3       -1 4.19110900 9.76112400 3.66889500 L
H-H_          -1 -4.26529800 11.19072200 -0.14542900 L
Al-Al3       -1 -3.83783400 9.85027400 -0.57130800 L
H-H_          -1 5.01807600 10.91512700 -4.44768900 L
H-H_          -1 3.74421900 9.89697900 -6.20924200 L
Al-Al3       -1 4.18917500 9.75805000 -4.81510400 L
O-O_3          0 -4.07819800 -3.68491600 1.65299600 H
H-H_          0 -4.78903400 -3.01528000 1.88673900 H
O-O_3          0 -2.95891900 -2.82000500 1.89608200 H
H-H_          0 -2.44185300 -3.06411000 1.10341700 H
C-C_R          0 -1.36518700 -0.82510400 -0.34739200 H
C-C_R          0 -0.85466100 -2.02864800 -0.69239000 H
C-C_R          0 -0.99507000 -2.42739100 -2.06792400 H
C-C_R          0 -1.51755700 -1.58211500 -3.03985500 H
C-C_R          0 -1.93773100 -0.31100300 -2.68877700 H
C-C_R          0 -1.82680800 0.10339800 -1.32494700 H
H-H_          0 -0.34581400 -2.70010600 -0.01020500 H
H-H_          0 -0.69342000 -3.43474200 -2.32652400 H
H-H_          0 -1.63035000 -1.94064400 -4.05361500 H
H-H_          0 -2.35029600 0.37136600 -3.42390600 H
C-C_R          0 -1.91876400 1.38129600 -0.82022200 H
H-H_          0 -2.09548200 2.26977300 -1.41243100 H
C-C_R          0 -1.66068800 1.40635900 0.59938300 H
H-H_          0 -1.66325500 2.27384400 1.24488700 H
S-S_R          0 -1.31113100 -0.07098600 1.25505600 H

1 10 1.0 18 1.0 25 1.0 330 1.0
2 7 1.0 16 1.0 55 1.0 342 1.0
3 9 1.0 26 1.0 32 1.0 332 1.0
4 28 1.0 35 1.0 81 1.0 334 1.0
5 7 2.0 8 2.0 9 2.0 10 2.0
6 8 1.0 129 1.0 136 1.0 144 1.0
7
8
9
10
11 13 2.0 14 2.0 15 2.0 16 2.0
12 14 1.0 131 1.0 139 1.0 199 1.0
13 387 1.0
14
15 39 1.0
16
17 18 2.0 19 2.0 20 2.0 351 1.0
18
19 385 1.0
20 387 1.0
21 23 2.0 24 2.0 25 2.0 26 2.0
22 24 1.0 128 1.0 145 1.0 153 1.0
23 384 1.0
24
25
26
27 28 2.0 29 2.0 30 2.0 352 1.0
28
29 391 1.0
30 384 1.0
31 32 1.5 33 2.0 34 1.5 35 1.5
32
33 389 1.0
34 64 1.0
35
36 44 1.0 49 1.0 341 1.0 345 1.0
37 43 1.0 50 1.0 59 1.0 340 1.0
38 53 1.0 62 1.0 106 1.0 337 1.0
39 47 1.0 56 1.0 339 1.0
40 42 2.0 43 2.0 44 2.0 346 1.0
41 42 1.0 182 1.0 187 1.0 347 1.0
42
43
44
45 47 2.0 48 2.0 49 2.0 50 2.0
46 48 1.0 181 1.0 188 1.0 197 1.0
47
48
49
50
51 53 2.0 54 2.0 55 2.0 56 2.0
52 54 1.0 138 1.0 191 1.0 200 1.0
53
54
55
56
57 59 2.0 60 2.0 61 2.0 62 2.0
58 60 1.0 185 1.0 194 1.0 264 1.0
59
60
61 89 1.0
62
63 70 1.0 79 1.0 86 1.0 335 1.0
64 73 1.0 82 1.0 333 1.0
65 67 2.0 68 2.0 69 2.0 70 2.0
66 68 1.0 221 1.0 230 1.0 237 1.0
67 380 1.0
68
69 383 1.0
70
71 73 2.0 74 2.0 75 2.0 76 2.0
72 74 1.0 224 1.0 233 1.0 284 1.0
73
74
75 91 1.0
76 380 1.0
77 79 2.0 80 2.0 81 2.0 82 2.0
78 80 1.0 150 1.0 218 1.0 227 1.0
79
80
81
82
83 85 2.0 86 2.0 87 2.0 355 1.0
84 85 1.0 220 1.0 238 1.0 356 1.0
85
86
87 383 1.0
88 97 1.0 104 1.0 112 1.0 336 1.0
89 99 1.0 107 1.0 338 1.0
90 96 1.0 113 1.0 121 1.0 329 1.0
91 110 1.0 119 1.0 331 1.0
92 94 2.0 95 2.0 96 2.0 97 2.0
93 95 1.0 259 1.0 267 1.0 274 1.0
94 398 1.0
95
96
97
98 99 2.0 100 2.0 101 2.0 364 1.0
99
100 379 1.0
101 398 1.0
102 104 2.0 105 2.0 106 2.0 107 2.0
103 105 1.0 193 1.0 256 1.0 265 1.0
104
105
106
107
108 110 2.0 111 2.0 112 2.0 113 2.0
109 111 1.0 258 1.0 275 1.0 282 1.0
110
111
112
113
114 116 2.0 117 2.0 118 2.0 119 2.0
115 117 1.0 232 1.0 277 1.0 285 1.0
116 382 1.0
117
118 380 1.0
119
120 121 2.0 122 2.0 123 2.0 362 1.0
121
122 395 1.0
123 382 1.0
124 126 2.0 127 2.0 128 2.0 129 2.0
125 127 1.0 159 1.0 165 1.0 169 1.0
126 385 1.0
127
128
129
130 131 2.0 132 2.0 133 2.0 350 1.0
131
132 388 1.0
133 385 1.0
134 136 2.0 137 2.0 138 2.0 139 2.0
135 137 1.0 157 1.0 163 1.0 210 1.0
136
137
138
139
140 142 1.5 143 2.0 144 2.0 145 2.0
141 143 1.0 158 1.0 170 1.0 175 1.0
142 389 1.0
143
144
145
146 148 2.0 149 2.0 150 1.5 151 1.5
147 149 1.0 172 1.0 177 1.0 249 1.0
148 391 1.0
149
150
151 389 1.0
152 153 2.0 154 2.0 155 2.0 353 1.0
153
154 386 1.0
155 391 1.0
156 157 2.0 158 2.0 159 2.0 317 1.0
157
158
159
160 161 2.0 162 2.0 163 2.0 321 1.0
161 388 1.0
162 196 1.0
163
164 165 2.0 166 2.0 318 1.0 349 1.0
165
166 388 1.0
167 168 2.0 169 2.0 170 2.0 308 1.0
168 386 1.0
169
170
171 172 2.0 173 2.0 313 1.0 354 1.0
172
173 386 1.0
174 175 2.0 176 2.0 177 2.0 309 1.0
175
176 223 1.0
177
178 180 2.0 181 2.0 182 2.0 343 1.0
179 180 1.0 203 1.0 206 1.0 344 1.0
180
181
182
183 185 2.0 186 2.0 187 2.0 188 2.0
184 186 1.0 202 1.0 207 1.0 213 1.0
185
186
187
188
189 191 2.0 192 2.0 193 2.0 194 2.0
190 192 1.0 209 1.0 215 1.0 295 1.0
191
192
193
194
195 197 2.0 198 2.0 199 2.0 200 2.0
196 198 1.0 205 1.0 211 1.0
197
198
199
200
201 202 2.0 203 2.0 327 1.0 348 1.0
202
203
204 205 2.0 206 2.0 207 2.0 325 1.0
205
206
207
208 209 2.0 210 2.0 211 2.0 320 1.0
209
210
211
212 213 2.0 214 2.0 215 2.0 323 1.0
213
214 261 1.0
215
216 218 2.0 219 2.0 220 2.0 221 2.0
217 219 1.0 242 1.0 248 1.0 252 1.0
218
219
220
221
222 224 2.0 225 1.5 226 1.5 227 2.0
223 225 1.0 244 1.0 250 1.0
224
225
226 389 1.0
227
228 230 2.0 231 2.0 232 2.0 233 2.0
229 231 1.0 240 1.0 246 1.0 303 1.0
230
231
232
233
234 236 2.0 237 2.0 238 2.0 358 1.0
235 236 1.0 241 1.0 253 1.0 359 1.0
236
237
238
239 240 2.0 241 2.0 242 2.0 328 1.0
240
241
242
243 244 2.0 245 2.0 246 2.0 310 1.0
244
245 281 1.0
246
247 248 2.0 249 2.0 250 2.0 312 1.0
248
249
250
251 252 2.0 253 2.0 314 1.0 357 1.0
252
253
254 256 2.0 257 2.0 258 2.0 259 2.0
255 257 1.0 289 1.0 294 1.0 299 1.0
256
257
258
259
260 262 2.0 263 2.0 264 2.0 265 2.0
261 263 1.0 291 1.0 296 1.0
262 379 1.0
263
264
265
266 267 2.0 268 2.0 269 2.0 363 1.0
267
268 393 1.0
269 379 1.0
270 272 2.0 273 2.0 274 2.0 275 2.0
271 273 1.0 288 1.0 300 1.0 306 1.0
272 395 1.0
273
274
275
276 277 2.0 278 2.0 279 2.0 360 1.0
277
278 381 1.0
279 395 1.0
280 282 2.0 283 2.0 284 2.0 285 2.0
281 283 1.0 298 1.0 304 1.0
282
283
284
285
286 287 2.0 288 2.0 289 2.0 322 1.0
287 393 1.0
288
289
290 291 2.0 292 2.0 324 1.0 326 1.0
291
292 393 1.0
293 294 2.0 295 2.0 296 2.0 319 1.0
294
295
296
297 298 2.0 299 2.0 300 2.0 316 1.0
298
299
300
301 302 2.0 303 2.0 304 2.0 311 1.0
302 381 1.0
303
304
305 306 2.0 307 2.0 315 1.0 361 1.0
306
307 381 1.0
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365 384 1.0
366 384 1.0
367 386 1.0
368 385 1.0
369 387 1.0
370 387 1.0
371 388 1.0
372 379 1.0
373 382 1.0
374 382 1.0
375 380 1.0
376 383 1.0
377 383 1.0
378 381 1.0
379
380
381
382
383
384
385
386
387
388
389
390 391 1.0
391
392 393 1.0
393
394 395 1.0
395
396 398 1.0
397 398 1.0
398
399 400 1.0
400
401 402 1.0
402
403 404 2.0 408 1.5 417 1.0
404 405 1.5 409 1.0
405 406 1.5 410 1.0
406 407 2.0 411 1.0
407 408 1.5 412 1.0
408 413 2.0
409
410
411
412
413 414 1.0 415 1.5
414
415 416 1.0 417 1.5
416
417

B 401 417 S 17 -0.100000
B 402 399 S 9 -0.100000

下面是我log文件报错内容。
Cartesian Forces:  Max    0.023185436 RMS    0.001551466
Leave Link  716 at Tue Nov 17 03:22:42 2020, MaxMem=  6039797760 cpu:       0.6
(Enter /public/software/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal  Forces:  Max    0.084627845 RMS    0.008557914
Search for a local minimum.
Step number 3 out of a maximum of  467 on scan point    1 out of 180
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .99985D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 1
ITU=  0 -1  0
Use linear search instead of GDIIS.
Generate structures for explicit line search
   Point E(MM,Real) E(MM,Model) E(QM,Model)    E(Total)
1  -1.500 24.35300940 7.12035497          NaN          NaN

g09 job started: Tue Nov 17 02:18:34 CST 2020
g09 job finished: Tue Nov 17 03:22:55 CST 2020
Elapsed time: 3861

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[硕博家园] 找工作千万不能来差学校 +11	YN完蛋 2024-05-02	11/550	2024-05-06 13:45 by 半生梦君
[考博] 华南理工大学彭新文教授课题组招聘博士研究生1名（2024年9月份入学） +4	不吃魚的貓 2024-05-04	4/200	2024-05-06 13:06 by 没博读的孩子
[论文投稿] 审稿人一收一拒，编辑给了修 +8	njuyck 2024-04-30	20/1000	2024-05-06 12:44 by foolishmani
[论文投稿] 数据共用 +3	Zzd-zzd 2024-05-06	3/150	2024-05-06 12:31 by sxpahu
[教师之家] 七级岗，到手不到8000，带本科论文12教学分/生，额定教学分280 +23	河西夜郎 2024-05-02	26/1300	2024-05-06 11:59 by 慢慢有点懂
[基金申请] 基金函评开始了吗 +5	fuzy 2024-05-05	5/250	2024-05-06 11:57 by hdzw9071
[基金申请] 2024国家自然科学基金资助额度 +11	i6277 2024-05-05	12/600	2024-05-06 11:09 by 水木寸芳
[基金申请] 多大算大龄？ +5	wyjecho666 2024-05-01	6/300	2024-05-06 11:06 by 梦想成真2014
[基金申请] 特聘教授，算高级职称吗？青年基金还没结题的情况下还能报面上吗？ +9	aasahr 2024-05-05	10/500	2024-05-06 10:43 by zwdct
[考博] 食品专业寻博士导师 +4	里氏什么棱 2024-04-29	9/450	2024-05-06 10:31 by 完美世界荒天帝
[论文投稿] Optics Express一直卡在Final Decision +3	MissPro 2024-05-05	7/350	2024-05-06 08:44 by MissPro
[论文投稿] 审稿人评审完成状态还是under review 5+3	ZH0826 2024-04-30	12/600	2024-05-06 08:01 by ZH0826
[教师之家] 说同学对待毕业论文不认真后她很不悦 +14	河西夜郎 2024-04-30	17/850	2024-05-06 00:27 by SensorHa
[有机交流] DMF怎么除水 +7	爱吃香菜的小黄� 2024-05-01	12/600	2024-05-05 10:53 by ppttjjboy
[论文投稿] 投稿某一SCI期刊，论文被拒绝，是否可以再次投稿到这个期刊？ 4+3	ilyzm 2024-05-03	7/350	2024-05-05 09:20 by bobvan
[硕博家园] 去美国的华人导师底下读博后会很难出站吗？ +6	Aries-FZU 2024-05-03	6/300	2024-05-04 07:32 by 晓目崇
[基金申请] 今年面上预计又打酱油了 +15	speedxyl 2024-04-30	17/850	2024-05-04 02:07 by jbb0523
[无机/物化] 过氧化氢氧化 10(金币+5) +3	15132328891 2024-04-29	6/300	2024-05-03 13:39 by tan151646
[论文投稿] 第一篇论文终于进去审稿状态了 +5	lizhengke06 2024-05-01	8/400	2024-05-03 09:14 by nono2009
[论文投稿] 求助，论文小修返修以后ScholarOne审稿系统状态 20+5	15546226191 2024-04-30	9/450	2024-05-02 12:28 by ca0yan9