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1175704118木虫 (正式写手)
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[求助]
优化得到的结构不能进行其他计算（求大神帮助）
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做的分层计算，发现优化之后的结构再吸附其他的分子（或者直接再用得到的结构优化）进行优化，发现总是提示如下错误， Atom 20 layer R linked to atom 17 is also bonded to atom 22 in layer M bad because scale factors are defaulted or not 1. Warning: atom H105 in layer R is uses the same element as its link atom. Warning: atom H119 in layer R is uses the same element as its link atom. Atoms are bonded to more than one atom in an inner layer and have non-unit scale factors. Correct the layer boundaries, connectivity, or scale factors. Terminating because of bad ONIOM partitioning. Error termination via Lnk1e in /vol6/home/chenth2017/g09/l101.exe at Thu Dec 21 10:44:15 2017. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 0000000000004d63, rsp 00007fff6f4696c8, rbp 00007fff6f469c40 rsi 000000000000000b, rdi 0000000000004d63, r8 00002b6f6024f1a0 r9 0000000000000000, r10 00007fff6f469450, r11 0000000000000202 r12 0000000000000000, r13 0000000000000000, r14 00007fff6f469c88 r15 00000000000003e6 --- traceback not available yhrun: error: cn2405: task 0: Exited with exit code 1 输入文件如下： %chk=acetone-opt.chk # opt oniom(b3lyp/dgdzvp2:am1) CH3COCH3-HOZ-opt 0 1 0 1 0 1 O -1 2.22578803 3.84348826 4.11395910 L O -1 -1.20898797 1.93372026 3.27801810 L O -1 1.25489103 1.40126526 4.01276610 L O -1 3.37230003 2.03815326 2.58487210 L O -1 3.55793603 1.85295126 5.19746010 L Si -1 -0.29186697 1.32503726 4.45216610 L Si -1 2.60056603 2.28445726 3.97780510 L O -1 -0.51070997 2.17366026 5.80214910 L O 0 -3.38532497 -2.35167874 -1.03936290 H O -1 -4.48174997 -3.82670974 -3.22750390 L O -1 -3.94190197 -4.82703974 -0.85449290 L Si -1 -3.49830197 -3.74076374 -1.95469290 L H 9 0.0000 O -1 -7.15333997 -3.94891674 -0.46729390 L O 0 -3.02273997 -4.25487374 1.89812310 H O -1 -7.46014397 -1.45020974 -1.22874590 L O -1 -8.03351397 -2.15529174 1.24151110 L O 0 -5.59459097 -2.22697374 0.86966510 H O 0 -4.10432097 -2.81762174 3.91269010 H O 0 -3.13625097 -1.57755974 1.71462710 H Si -1 -7.04533097 -2.41129274 -0.00537990 L H 17 0.0000 Si 0 -2.93254297 -2.88992274 2.76815410 H Al 0 -4.20338297 -1.57960074 0.18291610 H O -1 -3.52743897 2.47883626 -1.08114990 L O -1 -4.38794197 4.23546726 -2.83926290 L O -1 -3.82571997 4.99006326 -0.38174490 L Si -1 -3.40828297 4.00346826 -1.58219490 L O -1 -7.05875097 4.15346326 -0.07736390 L O -1 -2.54529897 4.04590526 2.46016410 L O -1 -7.42302197 1.74729926 -1.07487090 L O -1 -7.98242397 2.22507026 1.45232910 L O -1 -5.48368897 2.17728926 0.64717710 L O -1 -3.76354497 2.17700526 3.85163110 L O -1 -3.00678497 1.69454726 1.37672110 L Si -1 -6.98727697 2.57643026 0.23463310 L Si -1 -2.63320597 2.46222426 2.74191610 L O -1 2.13130003 -4.25890274 3.72404310 L O 0 -1.45740797 -2.56347574 3.29284810 H O -1 1.21788203 -1.79619574 3.85984510 L O -1 3.32121703 -2.34226374 2.37407110 L O -1 3.50818703 -2.41312574 4.99216110 L Si -1 -0.32810597 -1.72658474 4.30463910 L H 37 0.0000 Si -1 2.54227603 -2.70327274 3.73736310 L O -1 -0.56663197 -2.69558874 5.56803810 L O -1 -0.69800397 -0.21218874 4.70932410 L O 0 -4.27368997 0.01788126 -0.25485390 H O -1 5.75590203 1.37885926 3.46977410 L Si -1 4.78917403 1.38293126 2.18213110 L O -1 7.31005903 3.56662626 -0.31723290 L O -1 5.43064803 4.32947126 -3.68139090 L O -1 4.87305403 3.40821826 -1.28070190 L O -1 5.46470203 2.24020026 1.00029910 L Si -1 4.33207703 4.30541526 -2.50465990 L Si -1 5.74672303 3.51898226 0.06607410 L O -1 2.87689603 -3.42271174 -3.40190490 L O -1 0.25707703 -3.29577074 -3.59799190 L O -1 1.76458003 -1.99952374 -5.31529090 L O -1 1.64047103 -4.62700074 -5.38591090 L O -1 -1.98634897 -4.03319174 -2.42455090 L O -1 -0.84026097 -5.60174874 -4.20003990 L O -1 -1.98679697 -3.36197774 -4.96370890 L Si -1 1.63762403 -3.33518274 -4.42765690 L Si -1 -1.13957597 -4.07461674 -3.79337690 L O -1 2.95970503 3.67821526 -3.06018290 L O -1 0.33786303 3.63167526 -3.26461890 L O -1 1.81672103 2.47157626 -5.10012590 L O -1 1.75385603 5.09586826 -4.91801190 L O -1 -1.88920197 4.30539826 -2.02334090 L O -1 -1.90233297 3.88089026 -4.61515690 L Si -1 1.71988103 3.71843226 -4.08821190 L Si -1 -1.04002797 4.45775026 -3.38275590 L O -1 5.23124703 -5.03321874 0.37820010 L O -1 5.71852103 -1.82661274 3.31551510 L Si -1 4.75340203 -1.68454374 2.03451310 L O -1 7.22559503 -3.67624074 -0.66578590 L O -1 5.33271203 -4.06862774 -4.08553690 L O -1 4.79401503 -3.36940274 -1.60686490 L O -1 3.93238903 -5.67011074 -2.53979390 L O -1 5.41012503 -2.43986674 0.77507810 L Si -1 4.23368103 -4.13211074 -2.91070390 L Si -1 5.66336303 -3.62925874 -0.27792490 L O -1 4.55215003 -0.12763374 1.67990510 L O -1 5.34665503 4.86313226 0.85444810 L O -1 4.06623503 5.80729026 -1.98746090 L O -1 -0.70485197 6.00970726 -3.64125590 L H -1 -0.92843097 6.93976926 -3.56003090 L H -1 -4.06444297 5.79212826 0.08868410 L H -1 -7.16187397 5.06161426 0.21628210 L H -1 4.11859603 6.75104526 -2.15534290 L H -1 -2.70376197 4.94114026 2.76845510 L H -1 -0.50721597 3.03808326 6.21971510 L H -1 5.09755203 5.45179926 1.57070210 L H -1 2.42581303 4.76965926 3.95969210 L H -1 -5.26088697 4.19526226 -3.23669390 L H -1 -7.52178497 1.75079726 -2.02976990 L H -1 -2.03642397 3.89991526 -5.56555590 L H -1 1.91590903 5.77125826 -5.58072390 L H -1 8.16963503 3.93094026 -0.09361490 L H -1 6.62035003 1.30885626 3.88139210 L H -1 6.58390203 -1.81658474 3.73098510 L H -1 8.07621103 -4.08024174 -0.47914190 L H -1 4.96771403 -5.68197874 1.03490510 L H -1 2.30989503 -5.17038474 3.48134210 L H -1 3.96296603 -6.59434874 -2.79757090 L H -1 1.78750803 -5.23922874 -6.11058790 L H -1 -2.82091897 -5.10736174 2.28491910 L H 14 0.0000 H -1 -1.08550997 -6.52985674 -4.20823790 L H -1 -4.19696097 -5.66542074 -0.46247290 L H -1 -7.27772997 -4.87843674 -0.26206090 L H -1 -7.55817497 -1.35982774 -2.17945490 L H -1 -5.35339797 -3.72948374 -3.61792990 L H -1 2.05969303 -1.54644374 -6.10852890 L H -1 6.18799703 -3.88963274 -4.48308990 L H -1 2.10210003 2.09000626 -5.93352990 L H -1 6.28198103 4.16962126 -4.09524990 L H -1 -0.58511797 -3.59606374 5.90032810 L H -1 -7.91803697 -1.80755074 2.12883010 L H -1 -7.87607697 1.79107026 2.30199610 L H -1 -4.54085597 1.70999326 4.16672910 L H -1 -4.58382997 -1.98353674 3.98899510 L H 18 0.0000 H -1 3.61907103 1.46384226 6.07293510 L H -1 3.57737803 -2.11139774 5.90088210 L H -1 -2.12022997 -3.28654074 -5.91139290 L Si -1 -4.05877197 1.60305826 0.16259210 L H 45 0.0000 H 0 -2.30566997 -1.10946974 1.52836810 H C 0 0.39623355 -1.21921241 0.14741514 H O 0 -0.70518092 -1.36886493 0.66779704 H C 0 0.77536615 -1.89773210 -1.18204697 H H 0 1.77679141 -1.62930396 -1.44661035 H H 0 0.70799836 -2.95995286 -1.07228063 H H 0 0.10473183 -1.57537827 -1.95096675 H C 0 1.49099210 -0.34038528 0.78047641 H H 0 2.35526791 -0.93783786 0.98290605 H H 0 1.75191470 0.44670971 0.10423617 H H 0 1.12643728 0.08058569 1.69414113 H |
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