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hou_j_h鐵蟲 (小有名氣)
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[求助]
計(jì)算相互作用能出錯！！l401.exe 錯誤
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我的輸入文件是這樣的： %chk=z1-two1.chk %mem=4000MB %nprocshared=8 # b3lyp/6-311+g** counterpoise=2 geom=connectivity CSD ENTRY z1 0 1 C(PDBName=C3,ResName=UNK,ResNum=1) -6.13400000 -4.49600000 7.31400000 1 O(PDBName=O1,ResName=UNK,ResNum=1) -4.05100000 -3.33300000 7.70700000 1 O(PDBName=O2,ResName=UNK,ResNum=1) -9.86000000 -4.73400000 5.53600000 1 C(PDBName=C6,ResName=UNK,ResNum=1) -8.62400000 -4.60000000 6.08800000 1 C(PDBName=C5,ResName=UNK,ResNum=1) -7.79200000 -3.51200000 5.87600000 1 C(PDBName=C4,ResName=UNK,ResNum=1) -6.55600000 -3.46500000 6.49100000 1 N(PDBName=N2,ResName=UNK,ResNum=1) -4.25200000 -5.27100000 8.74200000 1 C(PDBName=C2,ResName=UNK,ResNum=1) -4.82700000 -4.42800000 7.95100000 1 C(PDBName=C7,ResName=UNK,ResNum=1) -8.21200000 -5.64000000 6.92300000 1 C(PDBName=C8,ResName=UNK,ResNum=1) -6.98000000 -5.58500000 7.53200000 1 C(PDBName=C1,ResName=UNK,ResNum=1) -2.95000000 -3.59800000 8.44700000 1 C(PDBName=C9,ResName=UNK,ResNum=1) -10.31300000 -3.70400000 4.64600000 1 C(PDBName=C10,ResName=UNK,ResNum=1) -11.65800000 -4.12100000 4.11400000 1 N(PDBName=N1,ResName=UNK,ResNum=1) -3.00800000 -4.71700000 9.07400000 1 C(PDBName=C12,ResName=UNK,ResNum=1) -13.60900000 -3.43200000 2.65500000 1 C(PDBName=C11,ResName=UNK,ResNum=1) -12.26200000 -3.04600000 3.23000000 1 H(PDBName=H1,ResName=UNK,ResNum=1) -9.66000000 -3.60600000 3.88700000 1 H(PDBName=H2,ResName=UNK,ResNum=1) -10.36600000 -2.87700000 5.15300000 1 H(PDBName=H3,ResName=UNK,ResNum=1) -11.62800000 -2.85300000 2.51900000 1 H(PDBName=H4,ResName=UNK,ResNum=1) -11.54500000 -4.96800000 3.60400000 1 H(PDBName=H5,ResName=UNK,ResNum=1) -6.70000000 -6.34200000 8.08800000 1 H(PDBName=H6,ResName=UNK,ResNum=1) -12.24100000 -4.28400000 4.87000000 1 H(PDBName=H7,ResName=UNK,ResNum=1) -5.99600000 -2.72900000 6.35200000 1 H(PDBName=H6,ResName=UNK,ResNum=1) -12.24100000 -4.28400000 4.87000000 1 H(PDBName=H7,ResName=UNK,ResNum=1) -5.99600000 -2.72900000 6.35200000 1 H(PDBName=H8,ResName=UNK,ResNum=1) -13.55500000 -4.20500000 2.06000000 1 H(PDBName=H9,ResName=UNK,ResNum=1) -8.83800000 -6.35500000 7.03900000 1 H(PDBName=H10,ResName=UNK,ResNum=1) -8.05200000 -2.74900000 5.32100000 1 H(PDBName=H11,ResName=UNK,ResNum=1) -12.33600000 -2.21500000 3.75800000 1 H(PDBName=H12,ResName=UNK,ResNum=1) -14.24700000 -3.67900000 3.38600000 1 H(PDBName=H13,ResName=UNK,ResNum=1) -14.04300000 -2.72300000 2.14500000 1 C(PDBName=C3,ResName=UNK,ResNum=1) 1.30200000 -1.73100000 9.57200000 1 O(PDBName=O1,ResName=UNK,ResNum=1) -0.78100000 -2.89400000 9.17900000 1 O(PDBName=O2,ResName=UNK,ResNum=1) 5.02800000 -1.49300000 11.35000000 1 C(PDBName=C6,ResName=UNK,ResNum=1) 3.79100000 -1.62700000 10.79800000 1 C(PDBName=C5,ResName=UNK,ResNum=1) 2.96000000 -2.71600000 11.01000000 1 C(PDBName=C4,ResName=UNK,ResNum=1) 1.72400000 -2.76200000 10.39500000 1 N(PDBName=N2,ResName=UNK,ResNum=1) -0.58100000 -0.95600000 8.14400000 1 C(PDBName=C2,ResName=UNK,ResNum=1) -0.00500000 -1.79900000 8.93500000 1 C(PDBName=C7,ResName=UNK,ResNum=1) 3.38000000 -0.58700000 9.96300000 1 C(PDBName=C8,ResName=UNK,ResNum=1) 2.14700000 -0.64200000 9.35400000 1 C(PDBName=C1,ResName=UNK,ResNum=1) -1.88300000 -2.63000000 8.43900000 1 C(PDBName=C9,ResName=UNK,ResNum=1) 5.48100000 -2.52300000 12.24000000 1 C(PDBName=C10,ResName=UNK,ResNum=1) 6.82600000 -2.10700000 12.77200000 1 N(PDBName=N1,ResName=UNK,ResNum=1) -1.82400000 -1.51000000 7.81200000 1 C(PDBName=C12,ResName=UNK,ResNum=1) 8.77700000 -2.79500000 14.23000000 1 C(PDBName=C11,ResName=UNK,ResNum=1) 7.43000000 -3.18200000 13.65600000 1 H(PDBName=H1,ResName=UNK,ResNum=1) 4.82700000 -2.62100000 12.99900000 1 H(PDBName=H2,ResName=UNK,ResNum=1) 5.53400000 -3.35000000 11.73300000 1 H(PDBName=H3,ResName=UNK,ResNum=1) 6.79500000 -3.37400000 14.36600000 1 H(PDBName=H4,ResName=UNK,ResNum=1) 6.71200000 -1.25900000 13.28200000 1 H(PDBName=H5,ResName=UNK,ResNum=1) 1.86800000 0.11500000 8.79800000 1 H(PDBName=H6,ResName=UNK,ResNum=1) 7.40900000 -1.94300000 12.01600000 1 H(PDBName=H7,ResName=UNK,ResNum=1) 1.16300000 -3.49800000 10.53300000 1 H(PDBName=H6,ResName=UNK,ResNum=1) 7.40900000 -1.94300000 12.01600000 1 H(PDBName=H7,ResName=UNK,ResNum=1) 1.16300000 -3.49800000 10.53300000 1 H(PDBName=H8,ResName=UNK,ResNum=1) 8.72300000 -2.02300000 14.82600000 1 H(PDBName=H9,ResName=UNK,ResNum=1) 4.00600000 0.12700000 9.84700000 1 H(PDBName=H10,ResName=UNK,ResNum=1) 3.21900000 -3.47800000 11.56500000 1 H(PDBName=H11,ResName=UNK,ResNum=1) 7.50400000 -4.01200000 13.12800000 1 H(PDBName=H12,ResName=UNK,ResNum=1) 9.41400000 -2.54800000 13.50000000 1 H(PDBName=H13,ResName=UNK,ResNum=1) 9.21000000 -3.50400000 14.74100000 1 C(PDBName=C3,ResName=UNK,ResNum=1) 1.95300000 -4.49600000 7.31400000 2 O(PDBName=O1,ResName=UNK,ResNum=1) 4.03600000 -3.33300000 7.70700000 2 O(PDBName=O2,ResName=UNK,ResNum=1) -1.77300000 -4.73400000 5.53600000 2 C(PDBName=C6,ResName=UNK,ResNum=1) -0.53600000 -4.60000000 6.08800000 2 C(PDBName=C5,ResName=UNK,ResNum=1) 0.29500000 -3.51200000 5.87600000 2 C(PDBName=C4,ResName=UNK,ResNum=1) 1.53100000 -3.46500000 6.49100000 2 N(PDBName=N2,ResName=UNK,ResNum=1) 3.83500000 -5.27100000 8.74200000 2 C(PDBName=C2,ResName=UNK,ResNum=1) 3.26000000 -4.42800000 7.95100000 2 C(PDBName=C7,ResName=UNK,ResNum=1) -0.12500000 -5.64000000 6.92300000 2 C(PDBName=C8,ResName=UNK,ResNum=1) 1.10700000 -5.58500000 7.53200000 2 C(PDBName=C1,ResName=UNK,ResNum=1) 5.13800000 -3.59800000 8.44700000 2 C(PDBName=C9,ResName=UNK,ResNum=1) -2.22600000 -3.70400000 4.64600000 2 C(PDBName=C10,ResName=UNK,ResNum=1) -3.57100000 -4.12100000 4.11400000 2 N(PDBName=N1,ResName=UNK,ResNum=1) 5.07900000 -4.71700000 9.07400000 2 C(PDBName=C12,ResName=UNK,ResNum=1) -5.52200000 -3.43200000 2.65500000 2 C(PDBName=C11,ResName=UNK,ResNum=1) -4.17500000 -3.04600000 3.23000000 2 H(PDBName=H1,ResName=UNK,ResNum=1) -1.57300000 -3.60600000 3.88700000 2 H(PDBName=H2,ResName=UNK,ResNum=1) -2.27900000 -2.87700000 5.15300000 2 H(PDBName=H3,ResName=UNK,ResNum=1) -3.54000000 -2.85300000 2.51900000 2 H(PDBName=H4,ResName=UNK,ResNum=1) -3.45700000 -4.96800000 3.60400000 2 H(PDBName=H5,ResName=UNK,ResNum=1) 1.38700000 -6.34200000 8.08800000 2 H(PDBName=H6,ResName=UNK,ResNum=1) -4.15400000 -4.28400000 4.87000000 2 H(PDBName=H7,ResName=UNK,ResNum=1) 2.09100000 -2.72900000 6.35200000 2 H(PDBName=H12,ResName=UNK,ResNum=1) 17.50200000 -2.54800000 13.50000000 2 H(PDBName=H13,ResName=UNK,ResNum=1) 17.29700000 -3.50400000 14.74100000 2 1 6 2.0 8 1.0 10 1.5 2 8 1.0 11 1.0 3 4 1.0 12 1.0 4 5 2.0 9 1.5 5 6 2.0 26 1.0 6 23 1.0 7 8 2.0 14 1.0 8 9 10 2.0 25 1.0 10 21 1.0 11 14 2.0 40 1.5 12 13 1.0 17 1.0 18 1.0 13 16 1.0 20 1.0 22 1.0 14 15 16 1.0 24 1.0 28 1.0 29 1.0 16 19 1.0 27 1.0 17 18 19 20 21 22 23 24 25 26 27 28 第一次算的時(shí)候發(fā)生了中端，給出的信息為： (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. 然后我用checkpoint鍵字繼續(xù)算，輸入文件如下： %chk=z1-two1.chk %mem=5000MB %nprocshared=10 # b3lyp/6-311+g** counterpoise=2 geom=checkpoint CSD ENTRY z1 0 1 可是依然報(bào)錯，信息如下： N-N= 8.912096219371D+03 E-N=-2.458868614170D+04 KE= 2.899679437367D+03 Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Basis read from rwf: (5D, 7F) There are 1720 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1720 basis functions, 2720 primitive gaussians, 1784 cartesian basis functions 0 alpha electrons 0 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 116 NActive= 116 NUniq= 116 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1720 RedAO= T NBF= 1720 NBsUse= 1704 1.00D-06 NBFU= 1704 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. CalcD2 called with NTypeD=0. Error termination via Lnk1e in /home/gaussian/g09/l401.exe at Mon Oct 24 14:22:34 2011. Job cpu time: 1 days 9 hours 58 minutes 23.9 seconds. File lengths (MBytes): RWF= 1506 Int= 0 D2E= 0 Chk= 102 Scr= 1 各位高手，我實(shí)在是弄不懂了，在此懇請各位高人幫助�。≈x謝��！ [ Last edited by hou_j_h on 2011-10-25 at 07:21 ] |
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