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如图，老师们运行高斯的时候卡在这了，看着好像还是在运行中并未停止，这是正常的吗？
下面是我的gjf文件内容，老师们，文件这样设置有问题吗？我这个材料是阳离子型的配合物，对阳离子进行计算。
%chk=C:\Users\ke\Desktop\R_v1.chk
%nproc=15
%mem=1500MB
#P B3LYP/Gen pseudo=read opt freq Em=GD3BJ Scrf=(SMD, solvent=CH2Cl2)
R
0 2
C 1.39900000 7.54400000 6.00100000
C 3.85400000 14.24700000 6.23400000
C 7.96700000 11.75500000 6.46900000
C 6.53500000 11.72000000 6.30100000
C 3.08600000 7.88000000 9.18400000
C 1.36500000 4.60400000 10.09200000
C 6.83600000 8.65000000 6.28700000
C 0.71100000 6.63400000 5.22500000
C 2.69000000 6.80100000 9.92000000
C 6.57200000 14.04400000 4.52700000
C 6.28200000 11.72200000 8.72500000
C 5.98800000 11.63600000 4.90600000
C 3.38600000 12.93000000 6.12200000
C 5.69800000 11.74900000 7.41200000
C 1.82100000 7.24700000 7.39300000
C 3.44900000 15.21300000 5.34900000
C -0.11500000 4.74300000 10.42300000
C 5.37900000 12.79200000 2.82700000
C 5.20700000 7.55800000 4.24500000
C 5.47200000 10.46700000 4.40800000
C 1.81500000 5.87200000 9.38400000
C 4.83300000 10.46500000 3.12300000
C 6.79800000 8.39100000 7.64900000
C 5.37900000 13.97100000 2.04900000
C 3.19900000 12.13100000 8.86700000
C 5.99100000 12.81900000 4.09800000
C 8.06400000 8.63300000 5.64200000
C 6.54200000 15.14800000 3.74700000
C 0.39900000 6.91800000 3.89600000
C 7.62000000 11.74900000 8.89100000
C 1.34700000 6.15200000 8.10300000
C 4.34800000 6.50500000 4.51700000
C 2.16400000 11.36700000 9.40500000
C 8.85900000 11.74000000 5.39100000
C 8.50400000 11.76500000 7.79600000
C 2.49200000 12.62900000 5.11400000
C 3.60200000 13.27000000 9.54000000
C 5.93500000 15.10400000 2.47800000
C 4.77400000 11.59200000 2.37700000
C 2.09100000 13.59800000 4.20800000
C 7.98200000 8.11600000 8.32700000
C 4.27000000 5.39600000 3.68800000
C 0.81500000 8.13900000 3.41600000
C 9.21300000 8.38300000 6.33100000
C 2.57800000 14.88700000 4.33800000
C 2.97500000 13.62500000 10.72800000
C 1.50800000 9.01100000 4.24300000
C 1.57700000 3.40200000 9.15400000
C 5.04800000 5.33400000 2.57100000
C 2.13700000 4.34700000 11.37500000
C -0.35300000 5.91600000 2.99700000
C 6.00500000 7.45800000 3.12300000
C 9.92300000 11.74700000 7.94500000
C 1.53900000 11.72600000 10.57400000
C 9.16300000 8.13000000 7.67300000
C 10.73700000 11.71500000 6.88300000
C 1.99200000 12.85500000 11.24000000
C 10.20700000 11.73400000 5.58600000
C 5.91700000 6.33800000 2.29100000
C -0.42500000 4.52400000 3.62100000
C 0.34100000 5.80600000 1.65300000
C -1.80100000 6.40900000 2.85700000
Cu 3.40300000 9.50300000 6.62700000
H -0.82400000 3.91500000 2.99700000
H 4.44600000 14.46800000 6.91600000
H -0.24400000 5.49900000 11.00300000
H -0.42300000 3.94600000 10.86300000
H 3.66400000 8.49300000 9.58000000
H -0.61400000 4.87500000 9.61200000
H 0.45300000 5.82200000 5.59600000
H 3.01100000 6.68800000 10.78600000
H 6.98200000 14.08600000 5.36000000
H 5.72900000 11.68400000 9.47300000
H 3.76200000 16.08500000 5.43300000
H 4.45600000 9.67900000 2.79900000
H 5.98800000 8.40100000 8.10600000
H 4.97900000 13.95700000 1.21100000
H 8.10300000 8.79400000 4.72700000
H 6.92500000 15.93900000 4.04900000
H 7.96900000 11.75500000 9.75200000
H 0.70800000 5.59900000 7.71900000
H 3.81100000 6.54400000 5.27700000
H 1.89000000 10.59700000 8.96300000
H 8.52600000 11.73400000 4.52200000
H 2.15600000 11.76500000 5.04100000
H 4.29000000 13.79400000 9.20000000
H 5.92000000 15.86400000 1.94200000
H 4.33100000 11.58000000 1.55800000
H 1.50200000 13.38500000 3.51800000
H 7.95900000 7.91900000 9.23700000
H 3.68900000 4.69900000 3.89300000
H 0.63200000 8.38100000 2.53600000
H 10.03000000 8.38100000 5.88900000
H 2.31200000 15.54300000 3.73500000
H 3.23500000 14.39900000 11.17300000
H 1.76200000 9.83700000 3.89800000
H 1.24200000 2.60600000 9.57000000
H 2.51500000 3.29900000 8.97200000
H 1.10700000 3.55400000 8.32900000
H 4.98200000 4.60400000 2.00000000
H 1.99600000 5.07500000 11.98500000
H 3.07400000 4.27400000 11.17500000
H 1.83100000 3.53100000 11.77600000
H 6.60300000 8.14100000 2.92000000
H 10.29000000 11.75900000 8.80000000
H 0.83200000 11.22500000 10.91200000
H 9.95000000 7.96700000 8.14100000
H 11.65800000 11.68000000 7.00700000
H 1.60800000 13.08600000 12.05500000
H 10.77900000 11.74000000 4.85300000
H 6.46100000 6.27700000 1.54200000
H 0.46200000 4.22600000 3.83700000
H 0.26800000 6.64200000 1.18800000
H -0.07300000 5.11300000 1.13600000
H 1.26800000 5.59500000 1.79100000
H -2.21100000 6.44800000 3.72300000
H -2.29200000 5.80100000 2.29800000
H -1.80500000 7.28300000 2.45900000
H -0.95500000 4.55800000 4.42000000
N 2.70100000 8.10500000 7.94300000
N 1.82900000 8.72500000 5.50500000
P 3.87800000 11.59200000 7.25600000
P 5.26000000 8.95500000 5.42800000
Cu 0
Lanl2DZ
****
C H N P 0
6-31G**
****
Cu 0
Lanl2
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发表于 Post on 2025-10-27 18:25:54
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