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会飞的种子新虫 (小有名气)
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[求助]
高斯运算出错
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Error: illegal instruction, illegal opcode rax 0000000000000015, rbx 00002b8fa1c8b6d8, rcx 0000000000000000 rdx 00002b8fa22d59b8, rsp 00007fff4905c030, rbp 00007fff4905c110 rsi 00002b8fa22d7318, rdi 00002b8fa22d7318, r8 0000000000000019 r9 000000000000001c, r10 00002b8fa22d59b8, r11 ffffffffffffffff r12 00002b8fa1ccade0, r13 00002b8fa1ccacf8, r14 00002b8fa22d59b8 r15 0000000000000000 --- traceback not available 我的输入文件是： %chk=mpmiIrpriqabsorption.chk %nproc=4 %mem=5012mb #p B3LYP/gen pseudo=read td=(singlets,nstates=20,direct) Iop(9/40=2) test (mpmi)2Ir(priq) absorption 0,1 Ir,-0.3489909888,-0.1356191772,-0.0055992127 N,-1.9395624029,-1.3660618754,-2.1090791766 N,-0.1446821656,-0.7778620312,-3.1515267291 N,-0.7647747939,1.8562909693,2.0822796445 N,0.0817019645,0.196971514,3.1733698589 C,-2.2233640215,-0.9367893094,0.2068343129 C,-3.0241225745,-1.0401211185,1.3536982498 H,-2.6586572965,-0.6307659909,2.292986858 C,-4.2939027264,-1.6468484973,1.3539078526 C,-4.7889850214,-2.176665328,0.1566253968 H,-5.7664499531,-2.6514116707,0.1339947502 C,-4.0325010439,-2.0974870322,-1.0172554366 H,-4.4240589317,-2.5118672118,-1.942468114 C,-2.7836469306,-1.4868665105,-0.9700151997 C,-2.1068731268,-1.7700865684,-3.4229896147 H,-2.9918962055,-2.2702458426,-3.7801534109 C,-0.974181672,-1.4021211081,-4.0803330678 H,-0.688195311,-1.5260338443,-5.1129790377 C,1.1936130427,-0.2812081833,-3.4529486967 H,1.3255145016,0.7129178152,-3.0260719672 H,1.3097139001,-0.2247453124,-4.5370257729 H,1.9538014588,-0.9504743943,-3.0416711778 C,-0.7313427349,-0.7521727496,-1.9236585141 C,-0.2849627783,0.5830972191,1.9211167273 C,-0.7032365537,2.2558159837,3.4065542879 H,-1.0362904647,3.2218202536,3.7489526976 C,-0.1690956496,1.2109289871,4.0946714991 H,0.0531062489,1.0995567523,5.1445258871 C,0.6465820696,-1.0998618948,3.5352195991 H,0.6932638187,-1.7211364852,2.6434040442 H,0.0135877507,-1.5837688517,4.2852593996 H,1.6541803953,-0.9705533765,3.9418238815 C,-1.2524143054,2.5198040881,0.9195300197 C,-1.1755623111,1.732295559,-0.253459102 C,-1.6499901304,2.355218868,-1.4189947135 H,-1.6291670322,1.8041945996,-2.3574197837 C,-2.165145773,3.6646057038,-1.4402710115 C,-2.2034812401,4.3929723059,-0.2447834653 H,-2.5908981638,5.4085962365,-0.2378939084 C,-1.7456381804,3.8207794077,0.9465063286 H,-1.7773184071,4.3946026382,1.8689498578 C,-5.1126705613,-1.7043563827,2.6252459334 H,-5.4774502432,-0.7090546715,2.9096504061 H,-5.984990228,-2.3552645776,2.5094166861 H,-4.5208995692,-2.0833627766,3.4666505284 C,-2.6974357647,4.2604143862,-2.7253585567 H,-3.730512575,3.9397685687,-2.9134504796 H,-2.6959865939,5.3548252034,-2.6909643467 H,-2.1005375737,3.9488091993,-3.5895111728 C,0.4649957981,-3.2430665026,0.4151806769 C,1.6341952797,-4.0274732832,0.3647445088 C,2.7057228787,-3.1401207317,0.2063459487 C,2.1526680936,-1.833263744,0.1722411154 N,0.7738911835,-1.9388718936,0.2959840694 H,-0.5644239331,-3.5595923491,0.5230029551 H,1.6868145734,-5.1070346727,0.4208800737 H,3.7389373252,-3.4242675757,0.0773342755 C,6.4449536475,-0.660859468,0.4471709841 C,5.1153533688,-1.0403008785,0.4473635674 C,4.0946852558,-0.1494698016,0.0250554389 C,4.4743189741,1.1828797731,-0.3335930755 C,5.8476295712,1.5425197192,-0.3421253188 C,6.8188986583,0.6358008329,0.0295055364 H,7.2041395098,-1.3612169905,0.7830681981 H,4.8489424915,-2.0225510662,0.809634109 C,2.6876409281,-0.5078306481,-0.0186904204 C,3.4505730825,2.1234137258,-0.6348077492 H,6.1181901292,2.5544488812,-0.6323514706 H,7.8664948911,0.9235855627,0.0242937495 C,2.1413412169,1.7323736948,-0.5429762409 H,3.7008755478,3.1458484386,-0.8993019133 H,1.3262076065,2.4270081385,-0.7128780773 N,1.7612557708,0.4573598525,-0.2546524795 Ir 0 LANL2DZ **** C H N 0 6-31+G(d,p) **** Ir 0 LANL2DZ 那个高手可以指点一下我这个是个什么错误吗？怎么改正呀？ |
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