Molcas Forum

freshman1234

Member

Registered: 2017-02-23

Posts: 18

Error in gateway

When I do geometry optimizatin ,there always is a error in the carbon basis set which is copyed from EMSL,but when I use the file only change some keywords,it can be happy landing. Could someone know that is why?

Basis set
C    / inline
6.   2

10    4
6665.0000000
1000.0000000
228.0000000
64.7100000
21.0600000
7.4950000
2.7970000
0.5215000
0.1596000
0.0469000
0.0006920             -0.0001460              0.0000000              0.0000000
0.0053290             -0.0011540              0.0000000              0.0000000
0.0270770             -0.0057250              0.0000000              0.0000000
0.1017180             -0.0233120              0.0000000              0.0000000
0.2747400             -0.0639550              0.0000000              0.0000000
0.4485640             -0.1499810              0.0000000              0.0000000
0.2850740             -0.1272620              0.0000000              0.0000000
0.0152040              0.5445290              0.0000000              0.0000000
-0.0031910              0.5804960              1.0000000              0.0000000
0.0000000              0.0000000              0.0000000              1.0000000

5    3
9.4390000
2.0020000
0.5456000
0.1517000
0.0404100
0.0381090              0.0000000              0.0000000
0.2094800              0.0000000              0.0000000
0.5085570              0.0000000              0.0000000
0.4688420              1.0000000              0.0000000
0.0000000              0.0000000              1.0000000

2    2
 ******   Error  *******
0.5500000

 ###############################################################################
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 ###    Error in FindErrorLine                                               ###
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--- Stop Module:  gateway at Tue Jan  9 21:58:16 2018 /rc= _INPUT_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  auto at Tue Jan  9 21:58:16 2018 /rc= _INPUT_ERROR_ ---
--- Stop Module:  auto at Tue Jan  9 21:58:16 2018 /rc= _INPUT_ERROR_ ---