ganymede
ganymede1314520@gmail.com
I have got a strange error when run following input:
$CONTRL SCFTYP=UHF RUNTYP=ENERGY MAXIT=30 MULT=7 ECP=READ $END
$SYSTEM TIMLIM=525600 MEMORY=1000000 $END
$SCF DIRSCF=.TRUE. $END
$DATA
Title
C1
Th 90.0 0.09526 0.00000 0.00000
S 7
1 1834.8687000 0.0014680
2 274.5242800 0.0060940
3 22.1589870 -0.4781150
4 17.4471510 1.2447620
5 10.0221390 -1.4731330
6 2.4475020 1.1370390
7 1.2480240 0.3262195
S 7
1 1834.8687000 -0.0013650
2 274.5242800 -0.0054400
3 22.1589870 0.2205030
4 17.4471510 -0.6369360
5 10.0221390 0.8710630
6 2.4475020 -1.1352220
7 1.2480240 -0.3403006
S 7
1 1834.8687000 0.0005130
2 274.5242800 0.0020420
3 22.1589870 -0.0720310
4 17.4471510 0.2128480
5 10.0221390 -0.2992180
6 2.4475020 0.4298010
7 1.2480240 0.1453152
S 1
1 0.5715760 1.0000000
S 1
1 0.2715260 1.0000000
S 1
1 0.0771470 1.0000000
S 1
1 0.0325470 1.0000000
S 1
1 0.0100000 1.0000000
P 6
1 368.6037500 0.0011550
2 84.9639590 0.0058000
3 14.3363210 0.1258890
4 9.0364760 -0.3137010
5 7.0510730 -0.0676230
6 2.9648710 0.6216730
P 6
1 368.6037500 -0.0007210
2 84.9639590 -0.0038530
3 14.3363210 -0.0789750
4 9.0364760 0.2632260
5 7.0510730 -0.0721940
6 2.9648710 -0.4279380
P 1
1 1.5694130 1.0000000
P 1
1 0.7570400 1.0000000
P 1
1 0.3705130 1.0000000
P 1
1 0.1666610 1.0000000
P 1
1 0.0500000 1.0000000
D 6
1 83.1947540 0.0006530
2 64.7692080 -0.0004340
3 14.4198460 0.0691860
4 10.6616640 -0.1694730
5 3.3354580 0.4239950
6 1.7019680 0.5092150
D 6
1 83.1947540 0.0001160
2 64.7692080 -0.0003410
3 14.4198460 -0.0181450
4 10.6616640 0.0485630
5 3.3354580 -0.1497090
6 1.7019680 -0.1832080
D 1
1 0.8260270 1.0000000
D 1
1 0.3452310 1.0000000
D 1
1 0.1364130 1.0000000
D 1
1 0.0500000 1.0000000
F 5
1 89.9833500 0.0000220
2 35.6813290 0.0011420
3 4.3605180 0.0566350
4 2.5348720 0.2356420
5 1.1229930 0.3919200
F 1
1 0.4574110 1.0000000
F 1
1 0.1740740 1.0000000
F 1
1 0.0590870 1.0000000
$END
$ECP
TH-ECP GEN 60 3
1
82.90872723 2 7.38076589
2
455.05596763 2 14.77642413
-82.90872723 2 7.38076589
2
177.69179070 2 9.08318434
-82.90872723 2 7.38076589
2
197.23270511 2 9.65385771
-82.90872723 2 7.38076589
$END
Then i run this input, i got :
.......
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
FROM LOSING THAN WE DO FROM WINNING.
CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
THE WORLD!
ILLEGAL GENERAL BASIS FUNCTION REQUESTED.
The basis file is download from the EMSL, and it run well in other code, what wrong in my situation?
Best Regards