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Jessica0506木蟲 (職業(yè)作家)
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[求助]
用TS找過渡態(tài)時總是出現(xiàn)l301錯誤,望大神指點 已有1人參與
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這是我的輸入文件 %chk=tsts1.chk %mem=2GB %NProcShared=4 #p opt=(TS,calcfc,noeigentest) freq=noraman m06l/gen geom=connectivity pseudo=read scf=xqc test fdsafsda 0 1 C -0.23555989 1.11192929 -0.00616835 C 1.09035611 1.11192929 -0.00616835 H 1.68394111 0.18789129 -0.00618735 C 1.92273283 2.40759475 -0.00613190 H 1.69114274 2.98032610 -0.87977074 H 1.69113274 2.98028396 0.86753192 C 3.42175674 2.05471046 -0.00613132 H 3.65338955 1.48216425 0.86761754 H 3.65331342 1.48183584 -0.87968508 C 4.25413346 3.35037590 -0.00641161 H 5.29566306 3.10519007 -0.00635504 H 4.02254125 3.92289561 -0.88018860 C 3.92080552 4.17492474 1.25081219 H 4.73955773 4.82513908 1.47833388 H 3.74983618 3.51475765 2.07534169 C 2.65515469 5.01379770 0.99386836 H 2.40649173 4.97485385 -0.04610765 O 1.57050890 4.48808124 1.76332643 C 2.91547322 6.47487652 1.40506534 H 3.71142708 6.87566539 0.81284433 H 2.02865902 7.05281515 1.24870831 H 3.18720415 6.51131374 2.43934510 C 1.00710633 5.52816800 2.56687921 H 1.74571038 5.88976214 3.25143289 H 0.68224710 6.32950119 1.93661608 C -0.19511788 4.97451506 3.35410559 H -0.52512859 5.70575011 4.06212270 H 0.09638980 4.08397979 3.87070040 C -1.34192596 4.65013551 2.37880608 H -1.44133865 3.58885753 2.28549933 H -2.25567514 5.06243412 2.75293478 H -1.12557194 5.07373442 1.42034121 H -0.81389957 0.21169420 -0.00618979 S -1.35974675 2.86195898 -0.00616835 H -2.51447781 2.63991901 -0.58357153 1 2 2.0 33 1.0 34 1.0 2 3 1.0 4 1.0 3 4 5 1.0 6 1.0 7 1.0 5 6 7 8 1.0 9 1.0 10 1.0 8 9 10 11 1.0 12 1.0 13 1.0 11 12 13 14 1.0 15 1.0 16 1.0 14 15 16 17 1.0 18 1.0 19 1.0 17 18 23 1.0 19 20 1.0 21 1.0 22 1.0 20 21 22 23 24 1.0 25 1.0 26 1.0 24 25 26 27 1.0 28 1.0 29 1.0 27 28 29 30 1.0 31 1.0 32 1.0 30 31 32 33 34 35 1.0 35 報錯: Rotational constants (GHZ): 0.6670320 0.5609578 0.3377174 General basis read from cards: (5D, 7F) End of file reading basis center. Error termination via Lnk1e in /share/apps/g09/l301.exe at Thu Feb 5 23:12:18 2015. Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 [ Last edited by zhou2009 on 2015-1-18 at 10:38 ] |
木蟲 (著名寫手)
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