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[求助]
高斯出现Error: hangup的错误 已有1人参与
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我想计算一个Eu的配合物的紫外光谱，但是计算过程中出现了Error: hangup的错误，请大家看看是怎么回事 **** Warning!!: The largest alpha MO coefficient is 0.13689726D+02 Leave Link 801 at Sat Aug 30 23:19:02 2014, MaxMem= 2097152000 cpu: 0.5 (Enter /public/software/gaussian/g09c01/g09/l914.exe) RHF ground state MDV= 2097152000 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional696408500000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (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) (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) Virtual (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) (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) (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) (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) (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) (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) (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) (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) (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) 80 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-06 SkipCon=T Conv= 1.00D-06. Max sub-space: 320 roots to seek: 80 dimension of matrix: 300898 Iteration 1 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 12 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 40 NMatS0= 40 NMatT0= 0 NMatD0= 40 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 12 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. New state 11 was old state 14 New state 12 was old state 11 New state 13 was old state 15 New state 14 was old state 13 New state 15 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 2.374979489218209 Root 2 : 2.375104220907536 Root 3 : 2.376219201722472 Root 4 : 2.383380007500899 Root 5 : 2.393549225241736 Root 6 : 2.394754155236913 Root 7 : 2.640936473111811 Root 8 : 2.641747645656458 Root 9 : 2.660797880958689 Root 10 : 3.172352830250110 Root 11 : 3.173842676387297 Root 12 : 3.174381617395799 Root 13 : 3.176021030870519 Root 14 : 3.176786565298631 Root 15 : 3.234487718889530 Root 16 : 3.237458017053470 Root 17 : 3.238705551992463 Root 18 : 3.362260827530566 Root 19 : 3.363393287963464 Root 20 : 3.365940332316195 Iteration 2 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 12 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 12 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Error: hangup rax 0000000000000001, rbx 00002b287581bdb8, rcx 0000000000000100 rdx 00002b28a925c7b8, rsp 00007fff3f8c9f40, rbp 00007fff3f8c9fc0 rsi 00002b2876004278, rdi 00002b28a4b9fe38, r8 00002b2876018778 r9 00002b28a9a59178, r10 00002b287115f438, r11 00002b28a9a44c78 r12 00002b28a9a44c78, r13 00000000000009c0, r14 00002b28a925c7b8 r15 00000000013ede01 Error: hangup rax fffffffffffffffc, rbx 0000000000000000, rcx ffffffffffffffff rdx 0000000000000000, rsp 00007fffd3e3e5b0, rbp 00007fffd3e3e73c rsi 00007fffd3e3e73c, rdi 0000000000000384, r8 00007fffd3e3e5d0 r9 00002b64d722b760, r10 0000000000000000, r11 0000000000000246 r12 0000000000000384, r13 0000000000000001, r14 00007fffd3e3e670 r15 00007fffd3e42000 --- traceback not available （具体输出文件及输入文件为Eu-2p1-2.log、Eu-2p1-2.gjf) |
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