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[求助]
高斯运行l301出错，怎么解决
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计算时老提示l301出错，到底是怎么回事啊？里面Cu有两种构型，这种情况怎么办啊？请高手指教！具体输入文件如下 %chk=1.chk %mem=100MW # b3lyp/genecp geom=connectivity pop=nboread 1 0 1 Br Br 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 H 4 B4 3 A3 1 D2 C 4 B5 3 A4 1 D3 H 6 B6 4 A5 3 D4 C 6 B7 4 A6 3 D5 C 8 B8 6 A7 4 D6 H 9 B9 8 A8 6 D7 C 9 B10 8 A9 6 D8 H 11 B11 9 A10 8 D9 C 11 B12 9 A11 8 D10 C 13 B13 11 A12 9 D11 C 8 B14 6 A13 4 D12 C 13 B15 11 A14 9 D13 H 16 B16 13 A15 11 D14 C 16 B17 13 A16 11 D15 H 18 B18 16 A17 13 D16 C 18 B19 16 A18 13 D17 H 20 B20 18 A19 16 D18 C 20 B21 18 A20 16 D19 C 22 B22 20 A21 18 D20 H 23 B23 22 A22 20 D21 C 23 B24 22 A23 20 D22 H 25 B25 23 A24 22 D23 C 25 B26 23 A25 22 D24 C 27 B27 25 A26 23 D25 H 28 B28 27 A27 25 D26 C 28 B29 27 A28 25 D27 H 30 B30 28 A29 27 D28 C 30 B31 28 A30 27 D29 C 32 B32 30 A31 28 D30 C 27 B33 25 A32 23 D31 C 32 B34 30 A33 28 D32 H 35 B35 32 A34 30 D33 C 35 B36 32 A35 30 D34 H 37 B37 35 A36 32 D35 C 37 B38 35 A37 32 D36 H 39 B39 37 A38 35 D37 Cu 22 B40 20 A39 18 D38 Cu 41 B41 22 A40 20 D39 Cu 42 B42 41 A41 22 D40 N 3 B43 1 A42 43 D41 N 20 B44 18 A43 16 D42 N 22 B45 20 A44 18 D43 N 39 B46 37 A45 35 D44 O 3 B47 1 A46 43 D45 O 22 B48 20 A47 18 D46 Br 43 B49 42 A48 41 D47 Br 43 B50 42 A49 41 D48 C 43 B51 42 A50 41 D49 C 52 B52 43 A51 42 D50 H 53 B53 52 A52 43 D51 C 53 B54 52 A53 43 D52 H 55 B55 53 A54 52 D53 C 55 B56 53 A55 52 D54 C 57 B57 55 A56 53 D55 H 58 B58 57 A57 55 D56 C 58 B59 57 A58 55 D57 H 60 B60 58 A59 57 D58 C 60 B61 58 A60 57 D59 C 62 B62 60 A61 58 D60 C 57 B63 55 A62 53 D61 C 62 B64 60 A63 58 D62 H 65 B65 62 A64 60 D63 C 65 B66 62 A65 60 D64 H 67 B67 65 A66 62 D65 C 67 B68 65 A67 62 D66 H 69 B69 67 A68 65 D67 C 69 B70 67 A69 65 D68 C 71 B71 69 A70 67 D69 H 72 B72 71 A71 69 D70 C 72 B73 71 A72 69 D71 H 74 B74 72 A73 71 D72 C 74 B75 72 A74 71 D73 C 76 B76 74 A75 72 D74 H 77 B77 76 A76 74 D75 C 77 B78 76 A77 74 D76 H 79 B79 77 A78 76 D77 C 79 B80 77 A79 76 D78 C 81 B81 79 A80 77 D79 C 76 B82 74 A81 72 D80 C 81 B83 79 A82 77 D81 H 84 B84 81 A83 79 D82 C 84 B85 81 A84 79 D83 H 86 B86 84 A85 81 D84 C 86 B87 84 A86 81 D85 H 88 B88 86 A87 84 D86 Cu 71 B89 69 A88 67 D87 Cu 90 B90 71 A89 69 D88 Cu 43 B91 42 A90 41 D89 N 52 B92 43 A91 42 D90 N 69 B93 67 A92 65 D91 N 71 B94 69 A93 67 D92 N 88 B95 86 A94 84 D93 O 52 B96 43 A95 42 D94 O 71 B97 69 A96 67 D95 B1 4.22070517 B2 4.18938325 B3 1.43033244 B4 0.93021912 B5 1.34076716 B6 0.93097164 B7 1.43140586 B8 1.42178570 B9 0.93041472 B10 1.35682410 B11 0.92984438 B12 1.42454977 B13 1.40959497 B14 1.38107768 B15 1.41597804 B16 0.92979881 B17 1.36247479 B18 0.92961522 B19 1.39859272 B20 0.93020797 B21 4.67447637 B22 1.43329881 B23 0.92951576 B24 1.35825283 B25 0.93034648 B26 1.42341758 B27 1.42918557 B28 0.92962773 B29 1.35471271 B30 0.92934466 B31 1.42092400 B32 1.40473022 B33 1.38291186 B34 1.41286113 B35 0.93042430 B36 1.35430899 B37 0.93083453 B38 1.39633609 B39 0.93059683 B40 2.73486849 B41 2.41724832 B42 4.29337638 B43 1.33655035 B44 1.31946870 B45 1.33656852 B46 1.32013366 B47 1.29146287 B48 1.28494836 B49 5.06396892 B50 2.42352960 B51 7.01287417 B52 1.43033244 B53 0.93021912 B54 1.34076716 B55 0.93097164 B56 1.43140586 B57 1.42178570 B58 0.93041472 B59 1.35682410 B60 0.92984438 B61 1.42454977 B62 1.40959497 B63 1.38107768 B64 1.41597804 B65 0.92979881 B66 1.36247479 B67 0.92961522 B68 1.39859272 B69 0.93020797 B70 4.67447637 B71 1.43329881 B72 0.92951576 B73 1.35825283 B74 0.93034648 B75 1.42341758 B76 1.42918557 B77 0.92962773 B78 1.35471271 B79 0.92934466 B80 1.42092400 B81 1.40473022 B82 1.38291186 B83 1.41286113 B84 0.93042430 B85 1.35430899 B86 0.93083453 B87 1.39633609 B88 0.93059683 B89 2.73486849 B90 2.41724832 B91 2.75611766 B92 1.33655035 B93 1.31946870 B94 1.33656852 B95 1.32013366 B96 1.29146287 B97 1.28494836 A1 121.38097449 A2 124.23365548 A3 119.82292459 A4 120.40785092 A5 119.55590491 A6 120.88977073 A7 125.00590899 A8 119.28679140 A9 121.46401857 A10 119.70910945 A11 120.43192302 A12 118.64932315 A13 115.86094965 A14 124.96112308 A15 119.92074289 A16 119.99550358 A17 120.10647944 A18 119.62901471 A19 118.94364808 A20 174.05991197 A21 119.01042162 A22 119.67680187 A23 120.42510162 A24 119.82078182 A25 120.29793054 A26 124.47511372 A27 119.22625178 A28 121.56659397 A29 119.88082319 A30 120.35188669 A31 118.84714350 A32 116.47993151 A33 125.02068341 A34 119.80434717 A35 120.25757490 A36 120.10011071 A37 119.78537472 A38 118.96723966 A39 39.50622418 A40 68.02545312 A41 76.32334978 A42 50.40584172 A43 122.01704147 A44 121.80052105 A45 122.05151796 A46 92.76987455 A47 1.86629767 A48 111.51948767 A49 55.51919614 A50 138.03372826 A51 117.19149301 A52 119.82292459 A53 120.40785092 A54 119.55590491 A55 120.88977073 A56 125.00590899 A57 119.28679140 A58 121.46401857 A59 119.70910945 A60 120.43192302 A61 118.64932315 A62 115.86094965 A63 124.96112308 A64 119.92074289 A65 119.99550358 A66 120.10647944 A67 119.62901471 A68 118.94364808 A69 174.05991197 A70 119.01042162 A71 119.67680187 A72 120.42510162 A73 119.82078182 A74 120.29793054 A75 124.47511372 A76 119.22625178 A77 121.56659397 A78 119.88082319 A79 120.35188669 A80 118.84714350 A81 116.47993151 A82 125.02068341 A83 119.80434717 A84 120.25757490 A85 120.10011071 A86 119.78537472 A87 118.96723966 A88 39.50622418 A89 68.02545312 A90 110.00238195 A91 94.48031019 A92 122.01704147 A93 121.80052105 A94 122.05151796 A95 56.48109688 A96 1.86629767 D1 78.61007731 D2 -120.39042006 D3 59.58084137 D4 -179.44176344 D5 0.58384255 D6 178.61434245 D7 1.69518196 D8 -178.32115833 D9 178.97270775 D10 -0.98172251 D11 0.65049744 D12 -0.24164599 D13 -177.71349193 D14 -0.57701223 D15 179.53027541 D16 179.76417738 D17 -0.32197036 D18 179.69302971 D19 -164.25654414 D20 -14.34334400 D21 0.66007031 D22 -179.28811004 D23 -179.06710151 D24 0.88249714 D25 179.96507201 D26 -1.67546510 D27 178.37136337 D28 179.19524937 D29 -0.80866656 D30 1.67626419 D31 -1.17604184 D32 -178.69532999 D33 -0.94019426 D34 179.07316738 D35 -178.42193691 D36 1.64589138 D37 179.29905320 D38 159.77648420 D39 173.91021936 D40 88.80833433 D41 -164.67901366 D42 -0.27614735 D43 166.41351741 D44 -0.76137320 D45 -37.56683163 D46 163.51881529 D47 -170.60268937 D48 -173.40825144 D49 -139.67443074 D50 58.52382248 D51 67.35280232 D52 -112.61845910 D53 179.44176344 D54 -0.58384255 D55 -178.61434245 D56 -1.69518196 D57 178.32115833 D58 -178.97270775 D59 0.98172251 D60 -0.65049744 D61 0.24164599 D62 177.71349193 D63 0.57701223 D64 -179.53027541 D65 -179.76417738 D66 0.32197036 D67 -179.69302971 D68 164.25654414 D69 14.34334400 D70 -0.66007031 D71 179.28811004 D72 179.06710151 D73 -0.88249714 D74 -179.96507201 D75 1.67546510 D76 -178.37136337 D77 -179.19524937 D78 0.80866656 D79 -1.67626419 D80 1.17604184 D81 178.69532999 D82 0.94019426 D83 -179.07316738 D84 178.42193691 D85 -1.64589138 D86 -179.29905320 D87 -159.77648420 D88 -173.91021936 D89 -168.79567660 D90 -67.79688036 D91 0.27614735 D92 -166.41351741 D93 0.76137320 D94 169.25333150 D95 -163.51881529 1 41 1.0 43 1.0 2 43 1.0 92 1.0 3 4 1.0 44 1.0 48 1.0 4 5 1.0 6 1.0 5 6 7 1.0 8 1.0 7 8 9 1.0 15 1.0 9 10 1.0 11 1.0 10 11 12 1.0 13 1.0 12 13 14 1.0 16 1.0 14 15 1.0 45 1.0 15 44 1.0 16 17 1.0 18 1.0 17 18 19 1.0 20 1.0 19 20 21 1.0 45 1.0 21 22 23 1.0 46 1.0 49 1.0 23 24 1.0 25 1.0 24 25 26 1.0 27 1.0 26 27 28 1.0 34 1.0 28 29 1.0 30 1.0 29 30 31 1.0 32 1.0 31 32 33 1.0 35 1.0 33 34 1.0 47 1.0 34 46 1.0 35 36 1.0 37 1.0 36 37 38 1.0 39 1.0 38 39 40 1.0 47 1.0 40 41 42 1.0 44 1.0 45 1.0 49 1.0 42 46 1.0 47 1.0 48 1.0 43 51 1.0 92 1.0 44 45 46 47 48 49 50 90 1.0 92 1.0 51 92 1.0 52 53 1.0 93 1.0 97 1.0 53 54 1.0 55 1.0 54 55 56 1.0 57 1.0 56 57 58 1.0 64 1.0 58 59 1.0 60 1.0 59 60 61 1.0 62 1.0 61 62 63 1.0 65 1.0 63 64 1.0 94 1.0 64 93 1.0 65 66 1.0 67 1.0 66 67 68 1.0 69 1.0 68 69 70 1.0 94 1.0 70 71 72 1.0 95 1.0 98 1.0 72 73 1.0 74 1.0 73 74 75 1.0 76 1.0 75 76 77 1.0 83 1.0 77 78 1.0 79 1.0 78 79 80 1.0 81 1.0 80 81 82 1.0 84 1.0 82 83 1.0 96 1.0 83 95 1.0 84 85 1.0 86 1.0 85 86 87 1.0 88 1.0 87 88 89 1.0 96 1.0 89 90 91 1.0 93 1.0 94 1.0 98 1.0 91 95 1.0 96 1.0 97 1.0 92 93 94 95 96 97 98 C Br H N O 0 6-31++g** **** Cu 0 lanl2dz **** Cu 0 lanl2dz $nbo bndidx $end |
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8楼2012-03-14 10:42:41
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错误输出部分为： 96 7 0 -2.805249 -2.671998 3.500581 97 8 0 -2.668301 0.027440 4.800311 98 8 0 1.456213 -1.839008 5.359653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0338801 0.0144012 0.0119212 General basis read from cards: (5D, 7F) QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. CU-ECP 2 10 ' Last state="Top" TCursr= 879 LCursr= 0 Error reading general basis specification. Error termination via Lnk1e in d:\study\l301.exe at Wed Mar 14 09:45:58 2012. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
3楼2012-03-14 09:48:48
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我把基组改为6-311++g**后错误变成 97 8 -5.042358 0.051854 9.071273 No pseudopotential on this center. 98 8 2.751843 -3.475222 10.128275 No pseudopotential on this center. =========================================== The combination of multiplicity 2 and 658 electrons is impossible. Error termination via Lnk1e in d:\study\l301.exe at Wed Mar 14 09:49:49 2012. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
4楼2012-03-14 09:50:45
5楼2012-03-14 10:09:45