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[求助]
高斯優(yōu)化The combination of multiplicity 1 and 169 electrons is impossible. 已有2人參與
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大家?guī)臀铱纯�，我用AM1優(yōu)化一個(gè)小分子，明明分子的凈電荷為0，gaussian AM1后卻提示： Rotational constants (GHZ): 0.1489640 0.0741426 0.0676461 Standard basis: VSTO-6G (5D, 7F) The combination of multiplicity 1 and 169 electrons is impossible. Error termination via Lnk1e in /public/software/gaussian/g09/l301.exe at Thu Mar 20 14:51:03 2014. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 請(qǐng)問(wèn)這是為什么 1.jpg是該分子的結(jié)構(gòu)。 mol2文件是 # Name: CNF_108330 # Creating user name: 8004 # Creation time: Thu Mar 20 14:23:15 2014 # Modifying user name: 8004 # Modification time: Thu Mar 20 14:23:33 2014 @<TRIPOS>MOLECULE CNF_108330 60 63 3 12 3 BIOPOLYMER GAST_HUCK @<TRIPOS>DICT BIOPOLYMER macromol @<TRIPOS>ATOM 1 S -28.910200 -33.982900 9.162600 S.3 1 SULFHYDRYL -0.054400 2 N2 -27.720500 -32.153600 7.467800 N.pl3 2 K9Y701 -0.238900 3 C3 -28.278800 -33.401400 7.603600 C.2 2 K9Y701 0.177900 4 N7 -28.285800 -34.063500 6.517300 N.2 2 K9Y701 -0.214100 5 C5 -27.382200 -32.130900 6.174200 C.2 2 K9Y701 0.124300 6 C6 -27.670600 -33.204800 5.551500 N.2 2 K9Y701 -0.229100 7 C10 -25.169824 -30.120425 3.788136 C.ar 2 K9Y701 -0.032500 8 C11 -25.594463 -28.813576 4.049199 C.ar 2 K9Y701 0.076800 9 C12 -26.538203 -28.592837 5.058967 C.ar 2 K9Y701 -0.032500 10 C13 -27.106111 -29.673359 5.740376 C.ar 2 K9Y701 -0.055500 11 C14 -26.714300 -30.983400 5.447000 C.ar 2 K9Y701 0.014300 12 C15 -25.707579 -31.196829 4.499732 C.ar 2 K9Y701 -0.055500 13 N16 -25.334033 -23.662391 0.941044 N.pl3 2 K9Y701 -0.106700 14 C17 -25.914602 -24.604906 1.643775 C.2 2 K9Y701 0.218900 15 C18 -27.212425 -24.288950 1.766220 C.2 2 K9Y701 -0.019400 16 C19 -27.376965 -23.012102 1.066481 C.2 2 K9Y701 -0.004100 17 N20 -26.232683 -22.708988 0.621081 N.2 2 K9Y701 -0.167200 18 C21 -28.639484 -22.198354 0.899161 C.3 2 K9Y701 -0.046300 19 C22 -24.034075 -23.616892 0.569383 C.ar 2 K9Y701 0.122800 20 C23 -23.038547 -23.585276 1.549091 C.ar 2 K9Y701 -0.026500 21 C24 -21.689931 -23.573876 1.181405 C.ar 2 K9Y701 -0.060800 22 C25 -21.326914 -23.590300 -0.170263 C.ar 2 K9Y701 -0.049300 23 C26 -22.326630 -23.584931 -1.149338 C.ar 2 K9Y701 -0.060800 24 C27 -23.675275 -23.583037 -0.781914 C.ar 2 K9Y701 -0.026500 25 C28 -19.850554 -23.611903 -0.585542 C.3 2 K9Y701 -0.032700 26 N29 -25.278688 -25.692905 2.154276 N.am 2 K9Y701 -0.178700 27 C30 -25.832829 -26.723791 2.836691 C.2 2 K9Y701 0.327100 28 O31 -27.033114 -26.765225 3.029636 O.2 2 K9Y701 -0.377000 29 N32 -25.053638 -27.731824 3.299678 N.am 2 K9Y701 -0.207800 30 C33 -29.692639 -23.057216 0.145496 C.3 2 K9Y701 -0.085900 31 C34 -29.189421 -21.802824 2.299094 C.3 2 K9Y701 -0.085900 32 C35 -28.306700 -20.917190 0.085165 C.3 2 K9Y701 -0.085900 33 H -29.207159 -34.887611 8.833332 H 1 SULFHYDRYL 0.137000 34 C1 -27.459700 -31.169900 8.512000 C.3 3 ETHYL 0.018600 35 H3 -24.417877 -30.301969 3.027014 H 2 K9Y701 0.052800 36 H4 -26.831327 -27.583571 5.328130 H 2 K9Y701 0.052800 37 H5 -27.858386 -29.492842 6.502232 H 2 K9Y701 0.063800 38 H6 -25.329955 -32.196587 4.318263 H 2 K9Y701 0.063800 39 H7 -28.029786 -24.802087 2.265824 H 2 K9Y701 0.022100 40 H8 -23.317762 -23.571590 2.597933 H 2 K9Y701 0.059500 41 H9 -20.926799 -23.551472 1.953047 H 2 K9Y701 0.055000 42 H10 -22.057306 -23.578634 -2.201059 H 2 K9Y701 0.055000 43 H11 -24.444680 -23.548596 -1.547063 H 2 K9Y701 0.059500 44 H12 -19.335010 -24.500405 -0.191084 H 2 K9Y701 0.038500 45 H13 -19.357831 -22.709742 -0.193513 H 2 K9Y701 0.038500 46 H14 -19.762970 -23.621061 -1.682594 H 2 K9Y701 0.038500 47 H15 -24.292874 -25.726036 2.029491 H 2 K9Y701 0.234500 48 H16 -24.076355 -27.755995 3.096686 H 2 K9Y701 0.231200 49 H17 -29.919245 -23.970373 0.717232 H 2 K9Y701 0.013100 50 H18 -29.319670 -23.353457 -0.846673 H 2 K9Y701 0.013100 51 H19 -30.625541 -22.489248 0.008550 H 2 K9Y701 0.013100 52 H20 -29.420701 -22.700328 2.892889 H 2 K9Y701 0.013100 53 H21 -30.109584 -21.206862 2.196477 H 2 K9Y701 0.013100 54 H22 -28.447100 -21.203735 2.848888 H 2 K9Y701 0.013100 55 H23 -27.552740 -20.306844 0.604897 H 2 K9Y701 0.013100 56 H24 -29.212612 -20.306547 -0.051125 H 2 K9Y701 0.013100 57 H25 -27.911506 -21.183512 -0.906989 H 2 K9Y701 0.013100 58 H1 -28.361447 -30.562220 8.677899 H 3 ETHYL 0.044300 59 H2 -26.618699 -30.516183 8.236266 H 3 ETHYL 0.044300 60 H26 -27.195547 -31.672045 9.454465 H 3 ETHYL 0.044300 @<TRIPOS>BOND 1 1 33 1 2 2 3 am 3 5 2 am 4 4 3 2 5 3 1 1 6 6 4 1 7 5 6 2 8 11 5 1 9 8 7 ar 10 7 12 ar 11 8 9 ar 12 29 8 1 13 9 10 ar 14 10 11 ar 15 12 11 ar 16 14 13 1 17 13 17 1 18 13 19 1 19 14 15 2 20 26 14 1 21 15 16 1 22 16 17 2 23 16 18 1 24 18 30 1 25 18 31 1 26 18 32 1 27 19 20 ar 28 19 24 ar 29 20 21 ar 30 21 22 ar 31 23 22 ar 32 22 25 1 33 24 23 ar 34 27 26 1 35 27 28 2 36 29 27 1 37 34 58 1 38 7 35 1 39 9 36 1 40 10 37 1 41 12 38 1 42 15 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 29 48 1 52 30 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 2 34 1 62 34 59 1 63 34 60 1 @<TRIPOS>SUBSTRUCTURE 1 SULFHYDRYL 1 PERM 0 **** **** 1 2 K9Y701 3 GROUP 4 A **** 2 ROOT K9Y A 701 3 ETHYL 34 PERM 0 **** **** 1 @<TRIPOS>SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 32 0 0 2 3 0 0 4 5 6 7 8 9 10 11 12 13 14 15 16 \ 17 18 19 20 21 22 23 24 25 30 31 32 0 LIGDB STATIC ATOMS AMSOM **** Atom types from ligand database 4 26 27 28 29 HETATM STATIC SUBSTS AMSOM **** 1 3 @<TRIPOS>ROTATABLE_BOND 5 4 1 1 1 0 1 10 0 359 8 15 7 2 1 0 1 10 0 359 18 17 28 3 1 0 1 10 0 359 23 22 26 4 1 0 1 10 0 359 24 23 54 5 1 0 1 10 0 359 25 23 57 6 1 0 1 10 0 359 26 23 60 7 1 0 1 10 0 359 32 31 49 8 1 0 1 10 0 359 61 3 63 9 1 0 1 10 0 359 @<TRIPOS>ANCHOR_ATOM 3 @<TRIPOS>NORMAL @<TRIPOS>FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0 @<TRIPOS>SEARCH_OPTS 1 0 1 1 3.000000e+001 0 9.500000e-001 6.500000e-001 8.700000e-001 0 0 高斯輸入文件： %chk=CNF_108330.chk %mem=100MW %nproc=1 # opt=(maxcycle=10000,maxstep=5000) am1 scf=(maxcycle=5000) CNF_108330.mol2 file convert to .com file 0 1 S -28.9102000 -33.9829000 9.1626000 N2 -27.7205000 -32.1536000 7.4678000 C3 -28.2788000 -33.4014000 7.6036000 N7 -28.2858000 -34.0635000 6.5173000 C5 -27.3822000 -32.1309000 6.1742000 C6 -27.6706000 -33.2048000 5.5515000 C10 -25.1698240 -30.1204250 3.7881360 C11 -25.5944630 -28.8135760 4.0491990 C12 -26.5382030 -28.5928370 5.0589670 C13 -27.1061110 -29.6733590 5.7403760 C14 -26.7143000 -30.9834000 5.4470000 C15 -25.7075790 -31.1968290 4.4997320 N16 -29.0063010 -26.6930400 3.4269560 C17 -27.7693120 -26.8677010 3.0287470 C18 -27.7398810 -27.9472850 2.2332660 C19 -29.1164130 -28.4479470 2.1939280 N20 -29.7922260 -27.6666650 2.9236630 C21 -29.6485900 -29.6503110 1.4487800 C22 -29.4664730 -25.6984040 4.2200720 C23 -29.1278200 -25.6860100 5.5754560 C24 -29.5660690 -24.6461390 6.4004970 C25 -30.3500950 -23.6120020 5.8761670 C26 -30.7180740 -23.6465860 4.5265590 C27 -30.2908840 -24.6932370 3.7044410 C28 -30.8088080 -22.4483140 6.7638470 N29 -26.7215300 -26.0795640 3.3889420 C30 -25.4253530 -26.4483800 3.5282010 O31 -24.5845030 -25.6395650 3.8723230 N32 -25.0536380 -27.7318240 3.2996780 C33 -29.3893040 -29.4528980 -0.0706230 C34 -28.9179790 -30.9308450 1.9438830 C35 -31.1728440 -29.7767350 1.7233370 H -29.2071590 -34.8876110 8.8333320 C1 -27.4597000 -31.1699000 8.5120000 H3 -24.4178770 -30.3019690 3.0270140 H4 -26.8313270 -27.5835710 5.3281300 H5 -27.8583860 -29.4928420 6.5022320 H6 -25.3299550 -32.1965870 4.3182630 H7 -26.9194380 -28.4230400 1.7026770 H8 -28.5206390 -26.4874340 5.9844420 H9 -29.2937300 -24.6479450 7.4512750 H10 -31.3415610 -22.8599190 4.1129020 H11 -30.6053190 -24.7287170 2.6659350 H12 -29.9515900 -21.9039810 7.1877530 H13 -31.4199870 -22.8483280 7.5865280 H14 -31.4134630 -21.7381820 6.1795680 H15 -26.9338600 -25.1297030 3.5918580 H16 -24.4083460 -27.9542620 2.5709870 H17 -28.3100130 -29.3517750 -0.2629520 H18 -29.8932640 -28.5468820 -0.4399850 H19 -29.7673000 -30.3153330 -0.6406890 H20 -27.8345560 -30.8528160 1.7658120 H21 -29.2949090 -31.8184590 1.4124110 H22 -29.0836570 -31.0755800 3.0226930 H23 -31.3685380 -29.9055690 2.7986040 H24 -31.5850640 -30.6469680 1.1895720 H25 -31.7015470 -28.8738410 1.3816700 H1 -28.3614470 -30.5622200 8.6778990 H2 -26.6186990 -30.5161830 8.2362660 H26 -27.1955470 -31.6720450 9.4544650 AMQ后出錯(cuò)： 1.jpg |
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2樓2014-03-20 17:35:25
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