1,1,0,1,0,1
Pa 0.00603600 -0.00186400 0.04253300
O -0.02459800 0.52969400 -1.72989100
O 0.30776300 -0.61669800 1.76358500
O 2.09767900 1.46333100 0.34484400 2
H 2.49105600 1.67220400 1.19953100 2
H 2.36109500 2.16222500 -0.26446000 2
O 1.98955700 -1.46501600 -0.68166000 1
H 2.63277100 -1.83446000 -0.06621000 1
H 2.44826500 -1.32606700 -1.51777600 1
O -2.20601700 -1.43428900 -0.01738400 1
H -2.19632300 -2.39046800 0.10810600 1
H -2.87500700 -1.25248800 -0.68733000 1
O -2.21291100 1.43423600 -0.01389400 1
H -2.28422100 2.10666400 -0.70033800 1
H -2.73867100 1.74197200 0.73314700 1
H -----用的时aug-cc-pvtz的基组
O -----用的是aug-cc-pwcvtz的基组
Pa -----用的是sdd基组
“
反复检查过输入没有问题之后，提交作业计算，得到log文件中
”
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
The combination of multiplicity 1 and 77 electrons is impossible.
Error termination via Lnk1e in /public/soft/software/g09-c01/g09/l301.exe at Sat Sep 17 15:10:22 2016.
Job cpu time: 0 days 7 hours 12 minutes 51.6 seconds.
File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 8 Scr= 1