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[求助]
gaussian计算的out文件出错
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gaussian09计算结果out文件出现这样的错误80 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 320 roots to seek: 80 dimension of matrix: 506160 Iteration 1 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 10 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. 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= 8 NMatS0= 8 NMatT0= 0 NMatD0= 8 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. NMat= 8 NSing= 8. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. NMat= 8 NSing= 8. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 是什么原因？如何解决？求帮助 输入文件%chk=PFPFP.chk %mem=125MW %nproc=8 #p td=(nstates=20) rb3lyp/6-311g(d,p) geom=connectivity test PFPFP 0 1 C 13.22739903 -7.19780042 -5.04774818 C 12.85790819 -8.51327352 -5.32735826 C 13.68166442 -9.59134589 -4.96566446 C 14.87500606 -9.31721143 -4.27332204 C 15.25561259 -8.00177612 -3.99848222 C 14.44083122 -6.92946839 -4.40518818 S 16.83150129 -7.74639921 -3.13573474 C 16.91127871 -5.93735507 -3.01642828 C 15.92099692 -5.09145315 -3.55199268 N 14.78131451 -5.58783671 -4.19494763 C 17.97982478 -5.38687460 -2.30661119 C 18.06504957 -4.00193787 -2.13796123 C 17.12455598 -3.14014153 -2.69336994 C 16.04365244 -3.70384241 -3.42538111 C 12.22618830 -11.42408896 -6.10656580 C 13.26607620 -10.93439728 -5.38793115 C 19.33182417 -3.44403927 -1.56381504 C 20.41190922 -4.15689748 -1.20154612 C 29.33088139 6.29645707 0.52765716 C 28.69469511 5.05338972 0.47227480 C 29.36410999 3.87748547 0.84074540 C 30.70069231 3.98783481 1.27219252 C 31.34557007 5.22421724 1.32549324 C 30.66179642 6.39470209 0.94663095 S 33.06830495 5.25033436 1.89935676 C 33.49422839 7.01070517 1.78189151 C 32.57333853 7.98574860 1.34906429 N 31.26051743 7.66290019 0.97081996 C 34.79083064 7.38734390 2.13488082 C 35.17833438 8.73205443 2.06670603 C 34.26772794 9.69978142 1.65076580 C 32.96831358 9.32633994 1.28574584 C 9.49735239 -28.93454119 -11.31532132 C 9.89777873 -30.27459682 -11.27272037 C 11.06965046 -30.62630215 -10.60689282 C 11.84610017 -29.64268621 -9.98068750 C 11.45219655 -28.30334235 -10.01592544 C 10.26848144 -27.94720105 -10.69107576 S 12.50718993 -27.08106612 -9.17998801 C 11.57602596 -25.53712992 -9.40658605 C 10.38812340 -25.49270292 -10.16222366 N 9.81426346 -26.62395090 -10.75516986 C 12.05296891 -24.37635989 -8.79404427 C 11.36375302 -23.15218119 -8.90869716 C 10.23103087 -23.11246962 -9.73214071 C 9.73305752 -24.27113873 -10.33468677 C 27.44980877 2.40672584 0.42635711 C 11.11604954 -20.85801622 -8.41060895 C 11.86459045 -21.96261219 -8.19358811 C 28.74886810 2.54322424 0.78651162 C 12.55630941 -19.38137828 -7.10091960 C 11.37137398 -19.52250987 -7.84956993 C 10.56458234 -18.39635931 -8.10179718 C 10.96084367 -17.15252075 -7.61105233 C 12.15120747 -17.04963145 -6.88163581 C 12.95709686 -18.14794799 -6.59342818 C 10.28307134 -15.81134337 -7.80975359 C 11.29062133 -14.92439801 -7.10880448 C 12.36063444 -15.64688541 -6.56853087 C 11.26154700 -13.54058035 -6.96298042 C 12.30753678 -12.88314200 -6.27927907 C 13.36606874 -13.64831078 -5.75156925 C 13.41003726 -15.03481097 -5.89094696 C 22.68306277 -4.05183669 -0.72146640 C 21.49092524 -3.30548924 -0.68354302 C 21.52303467 -1.91395182 -0.88019934 C 22.72012570 -1.23284012 -0.68055588 C 23.86413036 -1.94138226 -0.29162792 C 23.87239623 -3.32542551 -0.14125026 C 22.95663433 0.25408958 -0.81186953 C 24.40002098 0.29379644 -0.36730750 C 24.92628633 -0.97124808 -0.07924402 C 25.19829549 1.41909429 -0.20463743 C 26.52541374 1.27756567 0.25229298 C 27.02238923 -0.00929428 0.53442530 C 26.23067952 -1.14827480 0.37238663 H 12.56832075 -6.37040388 -5.35609065 H 11.91409338 -8.68330894 -5.87186467 H 15.54207821 -10.13395452 -3.95891701 H 14.09813148 -4.87111326 -4.54429574 H 18.71445012 -6.04093579 -1.80815611 H 17.18199770 -2.05427228 -2.50674793 H 15.26893634 -3.03393825 -3.83316468 H 11.37636580 -10.82824295 -6.47345985 H 14.05365247 -11.62893376 -5.06238949 H 19.16007672 -2.36018521 -1.53639180 H 20.48045893 -5.25743056 -1.27311699 H 28.77485180 7.20196928 0.23573000 H 27.64763529 5.01507167 0.12868183 H 31.26682140 3.09703770 1.58149113 H 30.65802936 8.46515471 0.66105739 H 35.52347009 6.63466013 2.46948311 H 36.20443517 9.02322286 2.34391156 H 34.57201406 10.75810581 1.60342424 H 32.25921023 10.09859994 0.94561854 H 8.56480027 -28.66437256 -11.83727807 H 9.28669590 -31.05034637 -11.76241629 H 11.38561670 -31.68150321 -10.57272049 H 12.77026380 -29.94177101 -9.46017355 H 8.92366653 -26.46511728 -11.28790475 H 12.96834893 -24.42328168 -8.18139069 H 9.68183022 -22.17805142 -9.92081826 H 8.81143816 -24.21526080 -10.93707031 H 26.87653775 3.31246940 0.17785350 H 10.23478224 -20.87143772 -9.07078957 H 12.74069521 -21.99264811 -7.52620498 H 29.36485680 1.66875240 1.04608416 H 13.21418466 -20.24721947 -6.91544827 H 9.65877514 -18.45929953 -8.72298779 H 13.89262621 -18.04115874 -6.02462693 H 10.19479858 -15.55104783 -8.88807501 H 9.29490529 -15.77796911 -7.29901300 H 10.41177912 -12.97885396 -7.38257596 H 14.20364918 -13.19669116 -5.20093806 H 14.24528767 -15.62229727 -5.48077084 H 22.66496594 -5.14638557 -0.58744000 H 20.60842865 -1.30305911 -0.90042199 H 24.78446755 -3.86554406 0.15164934 H 22.85170254 0.58866325 -1.86817390 H 22.29840597 0.83862397 -0.13158366 H 24.76600827 2.40840505 -0.42356543 H 28.04274976 -0.16766873 0.91379599 H 26.61309199 -2.15025450 0.62059383 1 2 1.5 6 1.5 77 1.0 2 3 1.5 78 1.0 3 4 1.5 16 1.0 4 5 1.5 79 1.0 5 6 1.5 7 1.0 6 10 1.0 7 8 1.0 8 9 1.5 11 1.5 9 10 1.0 14 1.5 10 80 1.0 11 12 1.5 81 1.0 12 13 1.5 17 1.0 13 14 1.5 82 1.0 14 83 1.0 15 16 2.0 61 1.0 84 1.0 16 85 1.0 17 18 2.0 86 1.0 18 65 1.0 87 1.0 19 20 1.5 24 1.5 88 1.0 20 21 1.5 89 1.0 21 22 1.5 50 1.0 22 23 1.5 90 1.0 23 24 1.5 25 1.0 24 28 1.0 25 26 1.0 26 27 1.5 29 1.5 27 28 1.0 32 1.5 28 91 1.0 29 30 1.5 92 1.0 30 31 1.5 93 1.0 31 32 1.5 94 1.0 32 95 1.0 33 34 1.5 38 1.5 96 1.0 34 35 1.5 97 1.0 35 36 1.5 98 1.0 36 37 1.5 99 1.0 37 38 1.5 39 1.0 38 42 1.0 39 40 1.0 40 41 1.5 43 1.5 41 42 1.0 46 1.5 42 100 1.0 43 44 1.5 101 1.0 44 45 1.5 49 1.0 45 46 1.5 102 1.0 46 103 1.0 47 50 2.0 74 1.0 104 1.0 48 49 2.0 52 1.0 105 1.0 49 106 1.0 50 107 1.0 51 52 1.5 56 1.5 108 1.0 52 53 1.5 53 54 1.5 109 1.0 54 55 1.5 57 1.0 55 56 1.5 59 1.0 56 110 1.0 57 58 1.0 111 1.0 112 1.0 58 59 1.5 60 1.5 59 63 1.5 60 61 1.5 113 1.0 61 62 1.5 62 63 1.5 114 1.0 63 115 1.0 64 65 1.5 69 1.5 116 1.0 65 66 1.5 66 67 1.5 117 1.0 67 68 1.5 70 1.0 68 69 1.5 72 1.0 69 118 1.0 70 71 1.0 119 1.0 120 1.0 71 72 1.5 73 1.5 72 76 1.5 73 74 1.5 121 1.0 74 75 1.5 75 76 1.5 122 1.0 76 123 1.0 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 去掉H后面的数字后提交不了 [ Last edited by 迟小二儿 on 2013-4-16 at 07:56 ] |
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