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lengyuye10銅蟲 (正式寫手)
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[求助]
自學(xué)求助輸入文件，謝謝
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結(jié)合一些書籍，文獻(xiàn)以及小木蟲上的相關(guān)內(nèi)容，想自學(xué)算一下做的一個(gè)Cu(II)配合物的單點(diǎn)能及軌道成分，但是結(jié)合Gaussview寫的輸入文件導(dǎo)入G03W中一運(yùn)行就出錯(cuò)，請(qǐng)大家?guī)臀抑更c(diǎn)下輸入文件的問題在哪，謝謝！以下是輸入文件，本人剛開始自學(xué)，見笑！ %chk=2.chk %mem=600mb %nproc=1 # b3lyp/genecp pop=full 1 0 1 Cu N 1 B1 C 1 B2 2 A1 C 2 B3 1 A2 3 D1 C 2 B4 1 A3 4 D2 H 5 B5 2 A4 1 D3 C 3 B6 1 A5 2 D4 H 7 B7 3 A6 1 D5 C 2 B8 1 A7 4 D6 H 9 B9 2 A8 1 D7 C 3 B10 1 A9 2 D8 C 2 B11 1 A10 4 D9 C 5 B12 2 A11 1 D10 H 13 B13 5 A12 2 D11 C 7 B14 3 A13 1 D12 H 15 B15 7 A14 3 D13 C 4 B16 2 A15 1 D14 C 3 B17 1 A16 2 D15 C 5 B18 2 A17 1 D16 N 18 B19 3 A18 1 D17 N 11 B20 3 A19 1 D18 C 20 B21 18 A20 3 D19 H 22 B22 20 A21 18 D20 C 21 B23 11 A22 3 D21 H 24 B24 21 A23 11 D22 C 19 B25 5 A24 2 D23 H 26 B26 19 A25 5 D24 C 22 B27 20 A26 18 D25 H 28 B28 22 A27 20 D26 C 20 B29 18 A28 3 D27 H 30 B30 20 A29 18 D28 C 24 B31 21 A30 11 D29 H 32 B32 24 A31 21 D30 C 11 B33 3 A32 1 D31 C 32 B34 24 A33 21 D32 H 35 B35 32 A34 24 D33 C 26 B36 19 A35 5 D34 H 37 B37 26 A36 19 D35 N 1 B38 20 A37 18 D36 N 4 B39 2 A38 1 D37 C 17 B40 4 A39 2 D38 H 41 B41 17 A40 4 D39 C 41 B42 17 A41 4 D40 H 43 B43 41 A42 17 D41 O 1 B44 20 A43 18 D42 O 45 B45 1 A44 20 D43 N 39 B46 1 A45 20 D44 C 47 B47 39 A46 1 D45 H 48 B48 47 A47 39 D46 C 46 B49 45 A48 1 D47 C 39 B50 1 A49 20 D48 H 51 B51 39 A50 1 D49 H 51 B52 39 A51 1 D50 N 39 B53 1 A52 20 D51 C 40 B54 4 A53 2 D52 H 55 B55 40 A54 4 D53 N 54 B56 39 A55 1 D54 Cu 35 B57 32 A56 24 D55 N 58 B58 35 A57 32 D56 N 58 B59 35 A58 32 D57 C 60 B60 58 A59 35 D58 C 60 B61 58 A60 35 D59 H 62 B62 60 A61 58 D60 C 59 B63 58 A62 35 D61 H 64 B64 59 A63 58 D62 C 59 B65 58 A64 35 D63 C 64 B66 59 A65 58 D64 H 67 B67 64 A66 59 D65 C 61 B68 60 A67 58 D66 C 62 B69 60 A68 58 D67 H 70 B70 62 A69 60 D68 C 70 B71 62 A70 60 D69 H 72 B72 70 A71 62 D70 C 66 B73 59 A72 58 D71 C 67 B74 64 A73 59 D72 H 75 B75 67 A74 64 D73 C 35 B76 32 A75 24 D74 H 77 B77 35 A76 32 D75 N 58 B78 35 A77 32 D76 N 58 B79 35 A78 32 D77 C 80 B80 58 A79 35 D78 H 81 B81 80 A80 58 D79 C 79 B82 58 A81 35 D80 N 77 B83 35 A82 32 D81 C 83 B84 79 A83 58 D82 H 85 B85 83 A84 79 D83 C 69 B86 61 A85 60 D84 H 87 B87 69 A86 61 D85 C 80 B88 58 A87 35 D86 H 89 B89 80 A88 58 D87 C 74 B90 66 A89 59 D88 H 91 B91 74 A90 66 D89 C 87 B92 69 A91 61 D90 H 93 B93 87 A92 69 D91 C 79 B94 58 A93 35 D92 H 95 B95 79 A94 58 D93 C 85 B96 83 A95 79 D94 H 97 B97 85 A96 83 D95 C 83 B98 79 A97 58 D96 C 81 B99 80 A98 58 D97 C 91 B100 74 A99 66 D98 H 101 B101 91 A100 74 D99 C 80 B102 58 A101 35 D100 N 84 B103 77 A102 35 D101 N 77 B104 35 A103 32 D102 C 81 B105 80 A104 58 D103 H 106 B106 81 A105 80 D104 O 58 B107 35 A106 32 D105 O 108 B108 58 A107 35 D106 N 77 B109 35 A108 32 D107 C 109 B110 108 A109 58 D108 C 110 B111 77 A110 35 D109 H 112 B112 110 A111 77 D110 H 112 B113 110 A112 77 D111 S 89 B114 80 A113 58 D112 O 115 B115 89 A114 80 D113 O 115 B116 89 A115 80 D114 O 115 B117 89 A116 80 D115 F 115 B118 89 A117 80 D116 F 115 B119 89 A118 80 D117 F 115 B120 89 A119 80 D118 C 115 B121 89 A120 80 D119 S 122 B122 115 A121 89 D120 O 123 B123 122 A122 115 D121 O 123 B124 122 A123 115 D122 C 123 B125 122 A124 115 D123 F 126 B126 123 A125 122 D124 O 123 B127 122 A126 115 D125 F 126 B128 123 A127 122 D126 F 126 B129 123 A128 122 D127 O 95 B130 79 A129 58 D128 H 131 B131 95 A130 79 D129 H 131 B132 95 A131 79 D130 B1 1.99318265 B2 4.21563824 B3 2.37343471 B4 2.80571748 B5 0.94976421 B6 1.41373375 B7 0.94901834 B8 1.31863008 B9 0.94911377 B10 2.46107599 B11 1.37099384 B12 1.35922093 B13 0.95005184 B14 1.36531524 B15 0.94904911 B16 1.41207278 B17 1.41308353 B18 1.41028706 B19 1.35858336 B20 1.35690999 B21 2.38644718 B22 0.95082947 B23 1.32154950 B24 0.94964348 B25 1.41640734 B26 0.95008969 B27 1.36319460 B28 0.95016443 B29 1.32812236 B30 0.95042004 B31 1.39570208 B32 0.94995666 B33 1.41697155 B34 1.37186835 B35 0.95052952 B36 1.35295966 B37 0.94956709 B38 4.68966018 B39 1.34190572 B40 1.40537809 B41 0.95038912 B42 1.34955657 B43 0.95074062 B44 1.99982421 B45 2.23064936 B46 2.10684227 B47 1.26470744 B48 0.95058435 B49 1.23914187 B50 1.45218585 B51 0.98936043 B52 0.99066246 B53 1.31976621 B54 1.32837132 B55 0.94995721 B56 1.35547194 B57 7.67330611 B58 2.05499439 B59 1.99373789 B60 1.36520787 B61 1.33298730 B62 0.95026736 B63 1.32327186 B64 0.94940715 B65 1.35191587 B66 2.37612358 B67 0.94887745 B68 1.40748281 B69 1.39835104 B70 0.94950817 B71 1.37801189 B72 0.95003762 B73 1.40301433 B74 1.34834832 B75 0.95047417 B76 3.43074561 B77 0.94944921 B78 2.21772276 B79 1.99756489 B80 2.37414579 B81 0.94855669 B82 1.36550616 B83 2.18849852 B84 2.40153234 B85 0.94909642 B86 2.42493136 B87 0.95011389 B88 1.33435537 B89 0.95002769 B90 1.44305089 B91 0.95013777 B92 1.33091334 B93 0.94914246 B94 1.30961025 B95 0.95050718 B96 1.37189322 B97 0.94921106 B98 1.40007209 B99 2.40261517 B100 1.35243684 B101 0.95000806 B102 1.36200653 B103 1.34879915 B104 1.28570098 B105 1.38236004 B106 0.95078145 B107 1.99389274 B108 2.22889593 B109 1.32944296 B110 1.22261707 B111 1.45066362 B112 0.99040348 B113 0.98983463 B114 3.74897321 B115 1.42519071 B116 1.42585894 B117 1.40940697 B118 2.58753395 B119 2.57442504 B120 2.57741161 B121 1.77918372 B122 8.74281139 B123 1.43486691 B124 1.43634470 B125 1.82731987 B126 1.31333841 B127 1.43041686 B128 1.30932799 B129 1.32375795 B130 3.30706109 B131 0.87307197 B132 0.87871473 A1 160.69869291 A2 80.89784357 A3 172.14266410 A4 179.00233066 A5 131.71658088 A6 119.09767813 A7 127.93729480 A8 119.35640352 A9 42.85036868 A10 113.65740733 A11 58.98965091 A12 120.02923757 A13 121.70189117 A14 119.74390138 A15 150.94411208 A16 12.91550783 A17 61.02246765 A18 122.40908954 A19 147.95325582 A20 89.26677195 A21 148.24300141 A22 118.54901096 A23 118.68177806 A24 124.94227991 A25 119.12330400 A26 91.38821424 A27 119.91509408 A28 118.33681229 A29 118.47094330 A30 122.77880886 A31 119.89307841 A32 89.69426642 A33 120.22489700 A34 120.80731775 A35 121.63999226 A36 119.29304030 A37 95.22598577 A38 86.27320321 A39 117.05365840 A40 120.21032284 A41 119.54796982 A42 120.10987967 A43 93.76130964 A44 77.73821576 A45 115.24847240 A46 37.39035354 A47 126.22161244 A48 27.43951197 A49 58.26577722 A50 108.84508567 A51 108.89517791 A52 110.35481903 A53 118.21749657 A54 118.65559454 A55 107.49462689 A56 106.01995031 A57 137.13594454 A58 90.24678139 A59 115.80785770 A60 125.99152089 A61 118.80527412 A62 130.67854731 A63 118.78448695 A64 111.10741872 A65 93.25105731 A66 150.69469805 A67 122.16579961 A68 122.48862270 A69 120.23572387 A70 119.39746894 A71 120.22303544 A72 123.19214985 A73 30.08039119 A74 119.60872064 A75 81.46551835 A76 92.59127491 A77 123.25400592 A78 97.84023779 A79 156.41339037 A80 148.77712499 A81 109.08187039 A82 94.42846644 A83 91.32576166 A84 151.26896174 A85 90.29227671 A86 149.72474779 A87 127.73339081 A88 119.24487135 A89 119.15710169 A90 120.02831451 A91 30.76235998 A92 119.45682837 A93 133.26090449 A94 117.75969061 A95 88.63091062 A96 120.94385345 A97 122.83587583 A98 61.03845940 A99 119.90968587 A100 118.73808332 A101 112.37706568 A102 71.59917238 A103 102.77849271 A104 91.03789494 A105 119.85211219 A106 16.64611864 A107 78.87646531 A108 74.20469529 A109 27.74713927 A110 124.46168631 A111 109.38483381 A112 109.45673390 A113 139.02024973 A114 98.28144375 A115 76.46326213 A116 56.48677496 A117 128.20798643 A118 162.74130545 A119 146.85317928 A120 155.57709866 A121 125.28360569 A122 166.02971758 A123 58.41527307 A124 68.15223083 A125 112.82115836 A126 78.42221109 A127 111.56239584 A128 109.34060363 A129 112.45571077 A130 124.13104174 A131 48.79156074 D1 69.22299873 D2 14.68226852 D3 176.10001015 D4 31.58135080 D5 -176.57862821 D6 179.91862027 D7 2.62069202 D8 34.85066642 D9 1.50731206 D10 166.17753004 D11 -179.68707322 D12 3.44790521 D13 178.91637883 D14 178.84174011 D15 42.56993909 D16 -13.65984090 D17 12.08481336 D18 2.59549037 D19 -0.46191339 D20 -178.94747277 D21 177.61909414 D22 -179.64669282 D23 -176.16155761 D24 -1.52513895 D25 -0.34192612 D26 -179.10642064 D27 0.63213832 D28 177.72439121 D29 0.37376817 D30 -179.06544366 D31 -178.82600586 D32 0.92761439 D33 178.11907114 D34 178.46505369 D35 179.34425724 D36 -113.26523212 D37 -1.41171844 D38 179.12245708 D39 179.53746469 D40 -0.36710163 D41 -179.39274506 D42 -108.07316769 D43 -89.29434937 D44 115.46459197 D45 73.77297690 D46 179.98337501 D47 -177.12762442 D48 -90.50616985 D49 -118.80831170 D50 123.95910583 D51 33.92763320 D52 -178.44489879 D53 178.66372139 D54 111.27981413 D55 119.60177326 D56 -70.31337097 D57 28.17654958 D58 124.76235111 D59 -55.24529834 D60 0.02235840 D61 82.44931853 D62 -5.91573439 D63 -102.45879211 D64 174.16984607 D65 179.65040079 D66 -179.21073446 D67 -179.83538255 D68 179.32983432 D69 -0.77032931 D70 -179.54791274 D71 -174.40106276 D72 -179.59818690 D73 -179.90821793 D74 81.01693495 D75 31.42049628 D76 106.18248177 D77 -156.09797942 D78 -55.67334388 D79 22.38701270 D80 -84.41722753 D81 -131.51574947 D82 178.61529312 D83 179.83494038 D84 178.73689583 D85 -179.07749399 D86 -41.36555858 D87 11.55565837 D88 179.62709486 D89 -179.40628126 D90 177.62744040 D91 -179.97131681 D92 93.79407421 D93 2.42153899 D94 -0.56109352 D95 -179.19775952 D96 179.13480866 D97 -158.29616337 D98 0.70143081 D99 -178.97054331 D100 147.82716889 D101 -72.83107683 D102 -96.25126621 D103 -157.30149638 D104 178.27968710 D105 127.48570507 D106 9.64302707 D107 157.97680198 D108 -179.47449901 D109 -83.66355947 D110 147.50896978 D111 29.35523010 D112 61.78892633 D113 -51.90713607 D114 60.50598873 D115 -166.92991998 D116 142.26084629 D117 71.41218783 D118 -149.25392716 D119 153.87828948 D120 107.51035298 D121 -73.23906329 D122 -139.43634637 D123 -17.74721783 D124 7.80875534 D125 92.03341349 D126 127.46292130 D127 -110.78640631 D128 83.81583964 D129 23.12275205 D130 -55.96779777 1 2 1.0 20 1.0 21 1.0 40 1.0 45 1.0 46 1.0 2 9 1.0 12 1.0 3 7 1.0 18 1.0 28 1.0 4 12 1.0 17 1.0 40 1.0 5 6 1.0 13 1.0 19 1.0 6 7 8 1.0 15 1.0 8 9 10 1.0 13 1.0 10 11 18 1.0 21 1.0 34 1.0 12 19 1.0 13 14 1.0 14 15 16 1.0 34 1.0 16 17 37 1.0 41 1.0 18 20 1.0 19 26 1.0 20 30 1.0 21 24 1.0 22 23 1.0 28 1.0 30 1.0 23 24 25 1.0 32 1.0 25 26 27 1.0 37 1.0 27 28 29 1.0 29 30 31 1.0 31 32 33 1.0 35 1.0 33 34 35 1.0 35 36 1.0 36 37 38 1.0 38 39 48 1.0 51 1.0 54 1.0 40 55 1.0 41 42 1.0 43 1.0 42 43 44 1.0 55 1.0 44 45 50 1.0 46 50 1.0 47 48 1.0 57 1.0 48 49 1.0 49 50 51 1.0 51 52 1.0 53 1.0 52 53 54 57 1.0 55 56 1.0 56 57 58 59 1.0 60 1.0 79 1.0 80 1.0 108 1.0 109 1.0 59 64 1.0 66 1.0 60 61 1.0 62 1.0 61 69 1.0 83 1.0 62 63 1.0 70 1.0 63 64 65 1.0 75 1.0 65 66 74 1.0 103 1.0 67 68 1.0 74 1.0 75 1.0 68 69 72 1.0 93 1.0 70 71 1.0 72 1.0 71 72 73 1.0 73 74 91 1.0 75 76 1.0 76 77 78 1.0 105 1.0 110 1.0 78 79 83 1.0 95 1.0 80 89 1.0 103 1.0 81 82 1.0 89 1.0 106 1.0 82 83 99 1.0 84 104 1.0 105 1.0 85 86 1.0 97 1.0 99 1.0 86 87 88 1.0 93 1.0 99 1.0 88 89 90 1.0 90 91 92 1.0 101 1.0 92 93 94 1.0 94 95 96 1.0 97 1.0 96 97 98 1.0 98 99 100 101 1.0 103 1.0 106 1.0 101 102 1.0 102 103 104 110 1.0 105 106 107 1.0 107 108 111 1.0 109 111 1.0 110 112 1.0 111 112 1.0 112 113 1.0 114 1.0 113 114 115 116 1.0 117 1.0 118 1.0 122 1.0 116 117 118 119 122 1.0 120 122 1.0 121 122 1.0 122 123 124 1.0 125 1.0 126 1.0 128 1.0 124 125 126 127 1.0 129 1.0 130 1.0 127 128 129 130 131 132 1.0 133 1.0 132 133 C H O N F 0 3-21G **** S 0 6-31+G(d) **** Cu 0 Lanl2dz **** Cu 0 Lanl2dz |
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槍下游魂
木蟲 (著名寫手)
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2樓2013-10-19 08:41:09
wuy069
鐵桿木蟲 (正式寫手)
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【答案】應(yīng)助回帖
★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+2 2013-10-21 10:00:19
lengyuye10: 金幣+1, ★有幫助 2013-10-30 23:11:18
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+2 2013-10-21 10:00:19
lengyuye10: 金幣+1, ★有幫助 2013-10-30 23:11:18
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把下面這段刪除就可以了 1 2 1.0 20 1.0 21 1.0 40 1.0 45 1.0 46 1.0 2 9 1.0 12 1.0 3 7 1.0 18 1.0 28 1.0 4 12 1.0 17 1.0 40 1.0 5 6 1.0 13 1.0 19 1.0 6 7 8 1.0 15 1.0 8 9 10 1.0 13 1.0 10 11 18 1.0 21 1.0 34 1.0 12 19 1.0 13 14 1.0 14 15 16 1.0 34 1.0 16 17 37 1.0 41 1.0 18 20 1.0 19 26 1.0 20 30 1.0 21 24 1.0 22 23 1.0 28 1.0 30 1.0 23 24 25 1.0 32 1.0 25 26 27 1.0 37 1.0 27 28 29 1.0 29 30 31 1.0 31 32 33 1.0 35 1.0 33 34 35 1.0 35 36 1.0 36 37 38 1.0 38 39 48 1.0 51 1.0 54 1.0 40 55 1.0 41 42 1.0 43 1.0 42 43 44 1.0 55 1.0 44 45 50 1.0 46 50 1.0 47 48 1.0 57 1.0 48 49 1.0 49 50 51 1.0 51 52 1.0 53 1.0 52 53 54 57 1.0 55 56 1.0 56 57 58 59 1.0 60 1.0 79 1.0 80 1.0 108 1.0 109 1.0 59 64 1.0 66 1.0 60 61 1.0 62 1.0 61 69 1.0 83 1.0 62 63 1.0 70 1.0 63 64 65 1.0 75 1.0 65 66 74 1.0 103 1.0 67 68 1.0 74 1.0 75 1.0 68 69 72 1.0 93 1.0 70 71 1.0 72 1.0 71 72 73 1.0 73 74 91 1.0 75 76 1.0 76 77 78 1.0 105 1.0 110 1.0 78 79 83 1.0 95 1.0 80 89 1.0 103 1.0 81 82 1.0 89 1.0 106 1.0 82 83 99 1.0 84 104 1.0 105 1.0 85 86 1.0 97 1.0 99 1.0 86 87 88 1.0 93 1.0 99 1.0 88 89 90 1.0 90 91 92 1.0 101 1.0 92 93 94 1.0 94 95 96 1.0 97 1.0 96 97 98 1.0 98 99 100 101 1.0 103 1.0 106 1.0 101 102 1.0 102 103 104 110 1.0 105 106 107 1.0 107 108 111 1.0 109 111 1.0 110 112 1.0 111 112 1.0 112 113 1.0 114 1.0 113 114 115 116 1.0 117 1.0 118 1.0 122 1.0 116 117 118 119 122 1.0 120 122 1.0 121 122 1.0 122 123 124 1.0 125 1.0 126 1.0 128 1.0 124 125 126 127 1.0 129 1.0 130 1.0 127 128 129 130 131 132 1.0 133 1.0 132 133 |
3樓2013-10-19 09:22:52
★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+2 2013-10-20 21:19:10
lengyuye10: 金幣+1, ★有幫助 2013-10-30 23:11:01
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+2 2013-10-20 21:19:10
lengyuye10: 金幣+1, ★有幫助 2013-10-30 23:11:01
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4樓2013-10-20 18:47:01
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5樓2013-10-30 23:23:04
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6樓2013-10-30 23:24:59
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7樓2013-10-31 06:59:57
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以下是運(yùn)行輸出的文件 Entering Link 1 = C:\G03W\l1.exe PID= 2552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 01-Nov-2013 ****************************************** %chk=2.chk %mem=600MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------------ # b3lyp/lanl2dz pop=full ------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; G03W出錯(cuò)截圖.jpg |
8樓2013-11-01 21:31:56
槍下游魂
木蟲 (著名寫手)
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9樓2013-11-02 08:36:09
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