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[求助]
计算错误：writing a wfn file to **** ?
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我在高斯计算时，输入命令output=wfn，刚开始计算没问题，但最后出现错误提示“writing a wfn file to **** ”，为什么？应该怎样改正？ 以下是我的输入命令： # b3lyp/genecp output=wfn Title Card Required 1 1 C 0.00000000 0.00000000 -1.55002500 O 0.00000000 0.00000000 -2.66589800 Au 0.00000000 0.00000000 0.38768800 C 0 S 8 1.00 8236.0000000 0.0005310 1235.0000000 0.0041080 280.8000000 0.0210870 79.2700000 0.0818530 25.5900000 0.2348170 8.9970000 0.4344010 3.3190000 0.3461290 0.3643000 -0.0089830 S 8 1.00 8236.0000000 -0.0001130 1235.0000000 -0.0008780 280.8000000 -0.0045400 79.2700000 -0.0181330 25.5900000 -0.0557600 8.9970000 -0.1268950 3.3190000 -0.1703520 0.3643000 0.5986840 S 1 1.00 0.9059000 1.0000000 S 1 1.00 0.1285000 1.0000000 S 1 1.00 0.0440200 1.0000000 P 3 1.00 18.7100000 0.0140310 4.1330000 0.0868660 1.2000000 0.2902160 P 1 1.00 0.3827000 1.0000000 P 1 1.00 0.1209000 1.0000000 P 1 1.00 0.0356900 1.0000000 D 1 1.00 1.0970000 1.0000000 D 1 1.00 0.3180000 1.0000000 D 1 1.00 0.1000000 1.0000000 F 1 1.00 0.7610000 1.0000000 F 1 1.00 0.2680000 1.0000000 **** O 0 S 8 1.00 15330.0000000 0.0005080 2299.0000000 0.0039290 522.4000000 0.0202430 147.3000000 0.0791810 47.5500000 0.2306870 16.7600000 0.4331180 6.2070000 0.3502600 0.6882000 -0.0081540 S 8 1.00 15330.0000000 -0.0001150 2299.0000000 -0.0008950 522.4000000 -0.0046360 147.3000000 -0.0187240 47.5500000 -0.0584630 16.7600000 -0.1364630 6.2070000 -0.1757400 0.6882000 0.6034180 S 1 1.00 1.7520000 1.0000000 S 1 1.00 0.2384000 1.0000000 S 1 1.00 0.0737600 1.0000000 P 3 1.00 34.4600000 0.0159280 7.7490000 0.0997400 2.2800000 0.3104920 P 1 1.00 0.7156000 1.0000000 P 1 1.00 0.2140000 1.0000000 P 1 1.00 0.0597400 1.0000000 D 1 1.00 2.3140000 1.0000000 D 1 1.00 0.6450000 1.0000000 D 1 1.00 0.2140000 1.0000000 F 1 1.00 1.4280000 1.0000000 F 1 1.00 0.5000000 1.0000000 **** Au 0 S 1 1.00 2.8090000 1.0000000 S 1 1.00 1.5950000 1.0000000 S 1 1.00 0.5327000 1.0000000 S 1 1.00 0.2826000 1.0000000 S 1 1.00 0.0598000 1.0000000 P 1 1.00 3.6840000 1.0000000 P 1 1.00 1.6660000 1.0000000 P 1 1.00 0.5989000 1.0000000 P 1 1.00 0.0977000 1.0000000 P 1 1.00 0.0279000 1.0000000 D 1 1.00 1.2870000 1.0000000 D 1 1.00 0.4335000 1.0000000 D 1 1.00 0.1396000 1.0000000 **** AU 0 AU-ECP 4 60 g potential 5 1 622.6287956 -60.0000000 2 136.2843607 -555.5292312 2 33.1549781 -168.0019785 2 9.9894895 -63.0399875 2 3.0481312 -4.2516681 s-g potential 6 0 194.7374304 3.0000000 1 351.5327447 38.6020880 2 122.3270402 864.8370727 2 32.0914617 374.9935520 2 5.2451812 289.7910100 2 4.4916223 -152.4532773 p-g potential 4 0 420.6158801 2.0000000 1 109.4417815 73.8885625 2 34.1714280 326.6729872 2 5.9879750 126.5814591 d-g potential 5 0 219.2666158 3.0000000 1 122.7297786 55.6793149 2 63.1063369 449.1987335 2 18.3684520 215.0269091 2 4.4972844 64.0840995 f-g potential 5 0 108.5506037 4.0000000 1 56.4795527 51.8065335 2 29.2069159 231.2183113 2 9.5440543 119.0047386 2 2.8965118 15.3424188 **** F:\yhj\AuCO 11.wfn |
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