Hi!
I am using Q-Chem 6.0.2, trying to run a Hyperfine Calculation and the following error occurred:
=============================================================================
magnetman begin
-----------------------------------------------------------------------------
Checking occupied and virtual subspaces; neither can be zero.
Using the following scaled/effective nuclear charges in 1e terms to replace
exact 2e terms:
0 29 17.69
1 16 13.60
2 16 13.60
3 7 4.55
4 7 4.55
5 6 3.60
6 6 3.60
7 6 3.60
8 6 3.60
9 16 13.60
10 16 13.60
11 7 4.55
12 7 4.55
13 6 3.60
14 6 3.60
15 6 3.60
16 6 3.60
NDeriv,LA = 2 44
Q-Chem fatal error:
Illegal NDeriv/LA in MixHASDFC
Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:
In ~ShlPairs: s2Ints != 0.
Please submit a crash report at q-chem.com/reporter
My user input was:
$molecule
-2 2
Cu 0.000000 0.000000 0.000000
S 1.379604 -0.007812 -1.822691
S -1.373783 -1.512959 -0.987297
N 1.495607 -1.455210 -5.231891
N -1.679493 -3.394469 -4.155972
C 0.542897 -1.095237 -2.865738
C 1.078165 -1.306625 -4.180589
C -0.607218 -1.726339 -2.519649
C -1.216305 -2.646950 -3.434831
S -1.379604 0.007812 1.822691
S 1.373783 1.512959 0.987297
N -1.495607 1.455210 5.231891
N 1.679493 3.394469 4.155972
C -0.542897 1.095237 2.865738
C -1.078165 1.306625 4.180589
C 0.607218 1.726339 2.519649
C 1.216305 2.646950 3.434831
$ end
$rem
method B3LYP
basis gen
REL_X2C 1
SYM_IGNORE = true
NO_REORIENT = true
SCF_CONVERGENCE = 9
SCF_GUESS GWH
THRESH 14
SCF_ALGORITHM DIIS
MAX_SCF_CYCLES 400
magnet true
$end
$magnet
hyperfine = true
$end
$basis
C 0
S 8 1.00
67038.980400 0.73277534000D-04
10039.986885 0.37415629999D-03
2284.8875103 0.17008578000D-02
647.06073486 0.67813750996D-02
211.16287841 0.23629659003D-01
76.190493808 0.70789650993D-01
29.638561446 0.17433636003
12.184934391 0.32412299996
S 2 1.00
53.026006199 -0.14506282000D-02
15.258502840 -0.14696890000D-01
S 1 1.00
5.2400467715 1.0000000000
S 1 1.00
2.2912660403 1.0000000000
S 1 1.00
0.69680521305 1.0000000000
S 1 1.00
0.27592023538 1.0000000000
S 1 1.00
0.10739883728 1.0000000000
P 5 1.00
105.12555121 0.85664698000D-03
24.884460963 0.66218890000D-02
7.8637620255 0.30023542000D-01
2.8407001850 0.99547176000D-01
1.1227137086 0.23721505000
P 1 1.00
0.46050725816 1.0000000000
P 1 1.00
0.18937531104 1.0000000000
P 1 1.00
0.75983790658D-01 1.0000000000
D 1 1.00
1.8480000000 1.0000000000
D 1 1.00
0.64900000000 1.0000000000
D 1 1.00
0.22800000000 1.0000000000
F 1 1.00
1.4190000000 1.0000000000
F 1 1.00
0.48500000000 1.0000000000
G 1 1.00
1.0110000000 1.0000000000
****
N 0
S 8 1.00
90774.190487 0.81813204991D-04
13590.531759 0.39928824995D-03
3092.7552112 0.17658191000D-02
875.83244983 0.69391788998D-02
285.83616785 0.24057453005D-01
103.14102282 0.71989439983D-01
40.136856619 0.17732968004
16.526498652 0.32837786999
S 2 1.00
69.391974263 -0.16794936000D-02
20.428209295 -0.16352803000D-01
S 1 1.00
7.1296191286 1.0000000000
S 1 1.00
3.1330681657 1.0000000000
S 1 1.00
0.98771012326 1.0000000000
S 1 1.00
0.38754611686 1.0000000000
S 1 1.00
0.14910419236 1.0000000000
P 5 1.00
150.05817089 0.88164810000D-03
35.488884356 0.68867017001D-02
11.247865162 0.31823120996D-01
4.0900078402 0.10532912999
1.6220572935 0.24495947997
P 1 1.00
0.66441725934 1.0000000000
P 1 1.00
0.27099768063 1.0000000000
P 1 1.00
0.10688749872 1.0000000000
D 1 1.00
2.8370000000 1.0000000000
D 1 1.00
0.96800000000 1.0000000000
D 1 1.00
0.33500000000 1.0000000000
F 1 1.00
2.0270000000 1.0000000000
F 1 1.00
0.68500000000 1.0000000000
G 1 1.00
1.4270000000 1.0000000000
****
S 0
S 10 1.00
1292978.6578 0.75468282697D-04
190722.78399 0.25629976738D-03
43434.662975 0.85610205648D-03
12292.230402 0.27313673324D-02
4010.8143694 0.84504221765D-02
1448.2484287 0.24887505308D-01
564.76727144 0.67165595393D-01
233.93016705 0.15783932662
101.60981599 0.29294977600
45.873668263 0.36093062262
S 3 1.00
394.56000165 -0.22894209774D-02
121.62599704 -0.19898269770D-01
46.731241918 -0.74219306889D-01
S 1 1.00
20.945497112 1.0000000000
S 1 1.00
8.2720646549 1.0000000000
S 1 1.00
3.8615065845 1.0000000000
S 1 1.00
1.7806275542 1.0000000000
S 1 1.00
0.61112573641 1.0000000000
S 1 1.00
0.27395173018 1.0000000000
S 1 1.00
0.11332112610 1.0000000000
P 5 1.00
604.87889003 0.23534889910D-03
140.08978619 0.17386166354D-02
44.499465780 0.77865988194D-02
16.474887158 0.22014091756D-01
6.5229645048 0.37894544806D-01
P 9 1.00
3611.6836175 0.12212688000D-03
1199.6074702 0.46603789000D-03
420.75815493 0.26558971000D-02
155.84391177 0.12204537000D-01
60.955241687 0.47724190000D-01
25.176548561 0.14173481000
10.981084815 0.28717453000
5.0577600000 0.36291236000
2.4633520526 0.27839618000
P 2 1.00
82.120076100 0.54048758681D-03
4.9563872576 -0.84717683494D-02
P 1 1.00
1.0819845955 1.0000000000
P 1 1.00
0.49226048321 1.0000000000
P 1 1.00
0.20487134081 1.0000000000
P 1 1.00
0.80736666459D-01 1.0000000000
D 1 1.00
4.1590000000 1.0000000000
D 1 1.00
1.0190000000 1.0000000000
D 1 1.00
0.46400000000 1.0000000000
D 1 1.00
0.19400000000 1.0000000000
F 1 1.00
0.86900000000 1.0000000000
F 1 1.00
0.33500000000 1.0000000000
G 1 1.00
0.68300000000 1.0000000000
****
Cu 0
S 11 1.00
13464883.670 0.16602943422D-03
1738140.1879 0.56275725472D-03
352369.42905 0.16250286340D-02
92094.712829 0.44217526498D-02
28616.808959 0.11692205565D-01
10072.366740 0.30321145110D-01
3864.9446764 0.77544016813D-01
1515.5011590 0.19223553187
657.77015295 0.33027714656
341.74978667 0.35628400455
187.88691766 0.32977393960
S 4 1.00
1961.9404060 -0.18684987506D-02
580.26274666 -0.15597311154D-01
224.84246070 -0.66136103392D-01
99.806653361 -0.12098973362
S 1 1.00
45.374501513 1.0000000000
S 1 1.00
21.969601529 1.0000000000
S 1 1.00
10.398130913 1.0000000000
S 1 1.00
4.5032744636 1.0000000000
S 1 1.00
2.1142943632 1.0000000000
S 1 1.00
0.89758563205 1.0000000000
S 1 1.00
0.15286995659 1.0000000000
S 1 1.00
0.74259292856D-01 1.0000000000
S 1 1.00
0.31733923502D-01 1.0000000000
P 7 1.00
50702.827711 0.61589753559D-04
11979.134836 0.19669284856D-03
3254.7419857 0.91840328149D-03
1016.9638600 0.43022770396D-02
365.42000000 0.16344779770D-01
151.59041860 0.52104967788D-01
65.456524456 0.13144375383
P 10 1.00
50702.827711 0.48792740000D-04
11979.134836 0.21705193000D-03
3254.7419857 0.12221401000D-02
1016.9638600 0.66615899000D-02
365.42000000 0.27019931000D-01
151.59041860 0.88877262000D-01
65.456524456 0.22851559000
29.825463923 0.37600757000
14.051693399 0.34680635000
6.4576145588 0.11154766000
P 1 1.00
19.300000000 1.0000000000
P 3 1.00
29.825463923 0.21293340742
14.051693399 0.19292564399
6.4576145588 0.60361456230D-01
P 5 1.00
86.709187489 -0.48010037897D-02
30.429037723 -0.24008853026D-01
5.9868019707 0.23514735700
2.7771736188 0.49727392915
1.2320398882 0.41664550307
P 1 1.00
0.49635138870 1.0000000000
P 1 1.00
0.18700000000 1.0000000000
P 1 1.00
0.76200000000D-01 1.0000000000
P 1 1.00
0.31000000000D-01 1.0000000000
D 5 1.00
289.47528494 0.10214534069D-02
81.244178616 0.94308388217D-02
29.828957459 0.44299158300D-01
12.275476487 0.13357601189
5.3754785061 0.26018430176
D 1 1.00
2.3590093160 0.33484421615
D 1 1.00
1.0028765061 1.0000000000
D 1 1.00
0.40177008112 1.0000000000
D 1 1.00
0.14504051545 1.0000000000
D 1 1.00
0.71000000000D-01 1.0000000000
F 1 1.00
6.9620000000 1.0000000000
F 1 1.00
2.2330000000 1.0000000000
F 1 1.00
0.70400000000 1.0000000000
F 1 1.00
0.24000000000 1.0000000000
G 1 1.00
5.9530000000 1.0000000000
G 1 1.00
1.7680000000 1.0000000000
****
$end
Does anyone have any suggestions?
Thanks for your time,
Joan