请高手指教:以下是我编的一个高斯输入文件,但不能运行,提示出现语法错误,CRENBL
是从网上下载的一个ECP基组,这是为什么?多谢指教!
%chk=facpii01
#p gen freq SCF=(MaxCycle=500)
facpii01
0 1
74 -0.642769 -0.000085 -0.000041
8 -3.801674 -0.000707 -0.000346
8 -0.667355 -2.260341 2.284660
8 -0.668109 2.261436 2.283332
7 1.698931 -0.000001 0.000090
6 -2.642522 -0.000450 -0.000230
6 -0.644153 -1.451405 1.468510
6 -0.644647 1.451824 1.467848
6 2.391097 1.154256 0.000042
6 3.779503 1.198107 0.000119
6 4.491272 0.000139 0.000254
6 3.779619 -1.197904 0.000306
6 2.391216 -1.154192 0.000222
6 -0.643926 -1.451748 -1.468263
6 -0.644376 1.451579 -1.468182
8 -0.667014 -2.260917 -2.284184
8 -0.667671 2.261102 -2.283759
1 1.823369 2.058667 -0.000058
1 4.279446 2.143915 0.000076
1 5.562407 0.000189 0.000317
1 4.279661 -2.143661 0.000410
1 1.823570 -2.058656 0.000263
C H O N 0
6-31G
****
W 0
CRENBL
****
W 0
CRENBL
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