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phoenixrxh金虫 (小有名气)
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[求助]
求助有关贋式机组的问题,有输入输出文件
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求助高手指点,第一次使用贋式机组,报错301,贴出输入文件,计算得内盐 %chk=14.chk %mem=200MW %nproc=1 # opt b3lyp geom=connectivity gen pseudo=cards co-salen 1 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 N 2 B6 1 A5 6 D4 N 3 B7 2 A6 1 D5 C 7 B8 2 A7 1 D6 C 8 B9 3 A8 2 D7 C 9 B10 7 A9 2 D8 C 10 B11 8 A10 3 D9 C 11 B12 9 A11 7 D10 C 13 B13 11 A12 9 D11 C 14 B14 13 A13 11 D12 C 15 B15 14 A14 13 D13 C 16 B16 15 A15 14 D14 C 12 B17 10 A16 8 D15 C 18 B18 12 A17 10 D16 C 19 B19 18 A18 12 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 O 17 B22 16 A21 15 D20 O 18 B23 12 A22 10 D21 C 16 B24 15 A23 14 D22 C 25 B25 16 A24 15 D23 C 25 B26 16 A25 15 D24 C 25 B27 16 A26 15 D25 C 14 B28 13 A27 11 D26 C 29 B29 14 A28 13 D27 C 29 B30 14 A29 13 D28 C 29 B31 14 A30 13 D29 C 21 B32 20 A31 19 D30 C 33 B33 21 A32 20 D31 C 33 B34 21 A33 20 D32 C 33 B35 21 A34 20 D33 C 19 B36 18 A35 12 D34 C 37 B37 19 A36 18 D35 C 37 B38 19 A37 18 D36 C 37 B39 19 A38 18 D37 Co 23 B40 17 A39 16 D38 H 1 B41 6 A40 5 D39 H 1 B42 6 A41 5 D40 H 2 B43 1 A42 6 D41 H 3 B44 2 A43 1 D42 H 4 B45 3 A44 2 D43 H 4 B46 3 A45 2 D44 H 5 B47 4 A46 3 D45 H 5 B48 4 A47 3 D46 H 6 B49 5 A48 4 D47 H 6 B50 5 A49 4 D48 H 9 B51 7 A50 2 D49 H 10 B52 8 A51 3 D50 H 13 B53 11 A52 9 D51 H 15 B54 14 A53 13 D52 H 20 B55 19 A54 18 D53 H 22 B56 21 A55 20 D54 H 26 B57 25 A56 16 D55 H 26 B58 25 A57 16 D56 H 26 B59 25 A58 16 D57 H 27 B60 25 A59 16 D58 H 27 B61 25 A60 16 D59 H 27 B62 25 A61 16 D60 H 28 B63 25 A62 16 D61 H 28 B64 25 A63 16 D62 H 28 B65 25 A64 16 D63 H 30 B66 29 A65 14 D64 H 30 B67 29 A66 14 D65 H 30 B68 29 A67 14 D66 H 31 B69 29 A68 14 D67 H 31 B70 29 A69 14 D68 H 31 B71 29 A70 14 D69 H 32 B72 29 A71 14 D70 H 32 B73 29 A72 14 D71 H 32 B74 29 A73 14 D72 H 34 B75 33 A74 21 D73 H 34 B76 33 A75 21 D74 H 34 B77 33 A76 21 D75 H 35 B78 33 A77 21 D76 H 35 B79 33 A78 21 D77 H 35 B80 33 A79 21 D78 H 36 B81 33 A80 21 D79 H 36 B82 33 A81 21 D80 H 36 B83 33 A82 21 D81 H 38 B84 37 A83 19 D82 H 38 B85 37 A84 19 D83 H 38 B86 37 A85 19 D84 H 39 B87 37 A86 19 D85 H 39 B88 37 A87 19 D86 H 39 B89 37 A88 19 D87 H 40 B90 37 A89 19 D88 H 40 B91 37 A90 19 D89 H 40 B92 37 A91 19 D90 C 41 B93 23 A92 17 D91 O 94 B94 41 A93 23 D92 N 94 B95 41 A94 23 D93 C 96 B96 94 A95 41 D94 C 97 B97 96 A96 94 D95 C 98 B98 97 A97 96 D96 C 99 B99 98 A98 97 D97 C 96 B100 94 A99 41 D98 C 96 B101 94 A100 41 D99 H 97 B102 96 A101 94 D100 H 97 B103 96 A102 94 D101 H 98 B104 97 A103 96 D102 H 98 B105 97 A104 96 D103 H 99 B106 98 A105 97 D104 H 99 B107 98 A106 97 D105 H 100 B108 99 A107 98 D106 H 100 B109 99 A108 98 D107 H 100 B110 99 A109 98 D108 H 101 B111 96 A110 94 D109 H 101 B112 96 A111 94 D110 H 101 B113 96 A112 94 D111 H 102 B114 96 A113 94 D112 H 102 B115 96 A114 94 D113 H 102 B116 96 A115 94 D114 B1 1.53750013 B2 1.55121009 B3 1.54101784 B4 1.53447741 B5 1.53364355 B6 1.46766897 B7 1.47004460 B8 1.28417493 B9 1.30109289 B10 1.43344841 B11 1.43655327 B12 1.32986535 B13 1.31231925 B14 1.31781637 B15 1.31564021 B16 1.31613328 B17 1.31545628 B18 1.31466488 B19 1.31788321 B20 1.31386370 B21 1.30000000 B22 1.39326739 B23 1.38990073 B24 1.54446289 B25 1.54834405 B26 1.54705630 B27 1.54647842 B28 1.53549345 B29 1.54502421 B30 1.54637558 B31 1.54573197 B32 1.53511594 B33 1.54537971 B34 1.54684223 B35 1.54502678 B36 1.54488953 B37 1.54258763 B38 1.55059388 B39 1.54699628 B40 1.84369234 B41 1.11574946 B42 1.11572317 B43 1.11328829 B44 1.11593472 B45 1.11682062 B46 1.11602754 B47 1.11623218 B48 1.11673101 B49 1.11630761 B50 1.11665958 B51 1.10127032 B52 1.09343374 B53 1.09441192 B54 1.09621836 B55 1.09556092 B56 1.09926933 B57 1.11388474 B58 1.11250911 B59 1.11436196 B60 1.11405404 B61 1.11413135 B62 1.11362038 B63 1.11394581 B64 1.11453162 B65 1.11302305 B66 1.11402426 B67 1.11328444 B68 1.11395653 B69 1.11397166 B70 1.11434790 B71 1.11444391 B72 1.11397044 B73 1.11395669 B74 1.11326765 B75 1.11388790 B76 1.11318552 B77 1.11469974 B78 1.11414375 B79 1.11426214 B80 1.11425919 B81 1.11404884 B82 1.11421677 B83 1.11300111 B84 1.11390352 B85 1.10935427 B86 1.11371627 B87 1.11410740 B88 1.11439910 B89 1.11437360 B90 1.11407607 B91 1.11425794 B92 1.11201421 B93 1.95602459 B94 1.21042152 B95 1.46137410 B96 1.47289344 B97 1.54279088 B98 1.53948463 B99 1.53470426 B100 1.46097829 B101 1.46036520 B102 1.11662233 B103 1.11728937 B104 1.11482413 B105 1.11414730 B106 1.11637229 B107 1.11633993 B108 1.11477710 B109 1.11446078 B110 1.11443194 B111 1.11318410 B112 1.11513096 B113 1.11180530 B114 1.11297814 B115 1.11147047 B116 1.11485413 A1 111.13439266 A2 110.14786690 A3 112.29815283 A4 110.80311395 A5 110.14034451 A6 117.38716077 A7 129.96614578 A8 127.45135263 A9 134.01137651 A10 124.43003947 A11 120.50750488 A12 121.27483008 A13 116.34116759 A14 123.93121667 A15 117.80865522 A16 119.77801066 A17 118.68873081 A18 117.74126834 A19 124.43306330 A20 116.96727886 A21 121.07197881 A22 118.87240130 A23 117.93011769 A24 109.65525816 A25 116.37925549 A26 108.60733127 A27 119.77840912 A28 109.25406913 A29 113.99826951 A30 109.49877706 A31 120.62975364 A32 109.13937742 A33 114.11512138 A34 109.44556447 A35 121.65115877 A36 111.37560129 A37 114.24696156 A38 109.48971398 A39 118.16907737 A40 109.51362556 A41 109.46739927 A42 109.61239300 A43 107.69177166 A44 109.85120715 A45 109.12822711 A46 109.50480804 A47 109.89379980 A48 109.75649904 A49 110.02501166 A50 104.79560966 A51 114.23079480 A52 121.12501731 A53 117.87711432 A54 119.39926867 A55 120.17948277 A56 111.61497579 A57 113.62875776 A58 110.69364355 A59 111.37701913 A60 111.92953058 A61 112.39747705 A62 111.45672706 A63 110.83007423 A64 112.96415943 A65 111.36537521 A66 112.82524653 A67 110.91190027 A68 111.28443714 A69 112.02526403 A70 111.88872855 A71 111.32889322 A72 110.92250144 A73 113.05360673 A74 111.38174638 A75 112.89360795 A76 110.85656583 A77 111.36311066 A78 111.90119505 A79 112.03199737 A80 111.38033671 A81 110.86570068 A82 112.85492018 A83 111.71283843 A84 112.56971056 A85 111.08985594 A86 111.56054600 A87 112.12464571 A88 112.13396109 A89 111.49275505 A90 110.88788698 A91 113.34148568 A92 118.09789603 A93 116.11114438 A94 122.70462568 A95 108.84139757 A96 117.49900292 A97 111.45585822 A98 111.96510611 A99 108.26987637 A100 107.63751691 A101 109.46373123 A102 109.22037585 A103 110.39166657 A104 111.04688148 A105 109.53435492 A106 109.72979749 A107 110.99181735 A108 111.15022736 A109 111.17446626 A110 111.85661976 A111 111.33974267 A112 111.81627209 A113 112.14192464 A114 111.19672950 A115 111.49239531 D1 54.33920313 D2 -54.34962513 D3 56.22718897 D4 -179.16480243 D5 177.74191468 D6 -116.51584248 D7 -0.46593781 D8 26.73041405 D9 -176.27987328 D10 10.03451070 D11 178.81904787 D12 -0.33647857 D13 0.16451988 D14 0.16733335 D15 -179.40288967 D16 -173.39789865 D17 -4.43922251 D18 0.90572232 D19 2.17749834 D20 176.47991533 D21 4.31933735 D22 178.56300336 D23 56.29578379 D24 176.25901554 D25 -63.76381422 D26 -179.47609396 D27 62.14053131 D28 -177.84532646 D29 -57.80322098 D30 -179.41791112 D31 59.54121181 D32 179.21401264 D33 -60.75411750 D34 175.04654676 D35 63.04835140 D36 -177.07337697 D37 -58.52620121 D38 -114.65437118 D39 -179.79559749 D40 -63.11306677 D41 58.45506680 D42 -63.32417014 D43 -176.09481858 D44 67.03765169 D45 -64.72343091 D46 177.88682539 D47 63.76358212 D48 -178.54898547 D49 -163.47246682 D50 0.11803129 D51 2.15511574 D52 179.53056586 D53 -179.04138203 D54 177.40483504 D55 177.45297243 D56 -63.43069085 D57 57.79784813 D58 -177.14765837 D59 -58.76326290 D60 65.43771442 D61 -179.03342747 D62 -59.32555226 D63 61.32803160 D64 177.94851733 D65 -62.47762137 D66 58.21799351 D67 179.21844946 D68 -62.22892743 D69 60.44255259 D70 -178.28956894 D71 -58.49286862 D72 62.36772080 D73 177.89782263 D74 -62.63799261 D75 58.00930618 D76 -179.10784137 D77 -60.30250302 D78 62.34420398 D79 -178.27420870 D80 -58.55086464 D81 62.10707247 D82 174.26229266 D83 -67.66937510 D84 54.21587962 D85 178.35516871 D86 -63.31328639 D87 59.98153775 D88 -177.34991692 D89 -57.51041311 D90 63.41917053 D91 -170.14469820 D92 -57.09308647 D93 121.14032602 D94 -147.81023456 D95 175.21338248 D96 174.66970961 D97 177.90518208 D98 -27.58754511 D99 91.55928649 D100 -62.84015760 D101 53.28782765 D102 -65.46164649 D103 53.94894634 D104 -61.02647413 D105 56.55516714 D106 179.01708303 D107 -61.17202296 D108 59.19026014 D109 175.92469165 D110 -62.88537950 D111 58.04049776 D112 -175.81439434 D113 -56.96788262 D114 62.92525549 1 2 1.0 6 1.0 42 1.0 43 1.0 2 3 1.0 7 1.0 44 1.0 3 4 1.0 8 1.0 45 1.0 4 5 1.0 46 1.0 47 1.0 5 6 1.0 48 1.0 49 1.0 6 50 1.0 51 1.0 7 9 2.0 8 10 2.0 9 11 1.0 52 1.0 10 12 1.0 53 1.0 11 13 1.5 17 1.5 12 18 1.5 22 1.5 13 14 1.5 54 1.0 14 15 1.5 29 1.0 15 16 1.5 55 1.0 16 17 1.5 25 1.0 17 23 1.0 18 19 1.5 24 1.0 19 20 1.5 37 1.0 20 21 1.5 56 1.0 21 22 1.5 33 1.0 22 57 1.0 23 41 1.0 24 41 1.0 25 26 1.0 27 1.0 28 1.0 26 58 1.0 59 1.0 60 1.0 27 61 1.0 62 1.0 63 1.0 28 64 1.0 65 1.0 66 1.0 29 30 1.0 31 1.0 32 1.0 30 67 1.0 68 1.0 69 1.0 31 70 1.0 71 1.0 72 1.0 32 73 1.0 74 1.0 75 1.0 33 34 1.0 35 1.0 36 1.0 34 76 1.0 77 1.0 78 1.0 35 79 1.0 80 1.0 81 1.0 36 82 1.0 83 1.0 84 1.0 37 38 1.0 39 1.0 40 1.0 38 85 1.0 86 1.0 87 1.0 39 88 1.0 89 1.0 90 1.0 40 91 1.0 92 1.0 93 1.0 41 94 1.0 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 2.0 96 1.0 95 96 97 1.0 101 1.0 102 1.0 97 98 1.0 103 1.0 104 1.0 98 99 1.0 105 1.0 106 1.0 99 100 1.0 107 1.0 108 1.0 100 109 1.0 110 1.0 111 1.0 101 112 1.0 113 1.0 114 1.0 102 115 1.0 116 1.0 117 1.0 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 1 2 1.0 6 1.0 42 1.0 43 1.0 2 3 1.0 7 1.0 44 1.0 3 4 1.0 8 1.0 45 1.0 4 5 1.0 46 1.0 47 1.0 5 6 1.0 48 1.0 49 1.0 6 50 1.0 51 1.0 7 9 2.0 8 10 2.0 9 11 1.0 52 1.0 10 12 1.0 53 1.0 11 13 2.0 17 1.0 12 18 2.0 22 1.0 13 14 1.0 54 1.0 14 15 2.0 29 1.0 15 16 1.0 55 1.0 16 17 2.0 25 1.0 17 23 1.0 18 19 1.0 24 1.0 19 20 2.0 37 1.0 20 21 1.0 56 1.0 21 22 2.0 33 1.0 22 57 1.0 23 41 1.0 24 41 1.0 25 26 1.0 27 1.0 28 1.0 26 58 1.0 59 1.0 60 1.0 27 61 1.0 62 1.0 63 1.0 28 64 1.0 65 1.0 66 1.0 29 30 1.0 31 1.0 32 1.0 30 67 1.0 68 1.0 69 1.0 31 70 1.0 71 1.0 72 1.0 32 73 1.0 74 1.0 75 1.0 33 34 1.0 35 1.0 36 1.0 34 76 1.0 77 1.0 78 1.0 35 79 1.0 80 1.0 81 1.0 36 82 1.0 83 1.0 84 1.0 37 38 1.0 39 1.0 40 1.0 38 85 1.0 86 1.0 87 1.0 39 88 1.0 89 1.0 90 1.0 40 91 1.0 92 1.0 93 1.0 41 94 1.0 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 2.0 96 1.0 95 96 97 1.0 101 1.0 102 1.0 97 98 1.0 103 1.0 104 1.0 98 99 1.0 105 1.0 106 1.0 99 100 1.0 107 1.0 108 1.0 100 109 1.0 110 1.0 111 1.0 101 112 1.0 113 1.0 114 1.0 102 115 1.0 116 1.0 117 1.0 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 C H O N 0 6-31+G* **** Co 0 Lanl2dz **** Co 0 Lanl2dz 出错信息 Rotational constants (GHZ): 0.0626620 0.0422321 0.0381342 General basis read from cards: (5D, 7F) WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 2 1.0 6 1.0 42 1.0 43 1.0 ? Error termination via Lnk1e in d:\G03W\l301.exe at Fri Mar 16 14:53:57 2018. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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papaxia
至尊木虫 (著名写手)
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phoenixrxh2楼2018-03-16 22:29:51
phoenixrxh
金虫 (小有名气)
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3楼2018-03-19 09:46:38