Dear QChem community,
I am having problems using the ANO-RCC-TZVP basis set with NBr molecule taken from https://www.basissetexchange.org/, since there are no ANO basis sets available directly in its standard basis set library. I have used it in a simple HF calculation:
$molecule
0 3
N1
Br2 N1 ss
ss = 1.787
$end
$rem
METHOD HF
BASIS GEN
PURECART 111
UNRESTRICTED FALSE
MEM_TOTAL 120000
MEM_STATIC 10000
$end
$basis
N 0
S 14 1.00
74761.715 0.00011826
11123.654 0.00051729
2512.6857 0.00226666
703.77729 0.00914529
225.47879 0.03239343
79.615810 0.09770793
30.237283 0.23170368
12.263622 0.37688989
5.2650860 0.31774207
2.3334710 0.08211309
.90185600 0.00331209
.35833600 0.00372082
.14109300 0.00316542
.04938300 0.00045958
S 14 1.00
74761.715 -0.00071963
11123.654 -0.00253501
2512.6857 -0.01619162
703.77729 -0.03433297
225.47879 -0.25361838
79.615810 -0.15285691
30.237283 -1.74822219
12.263622 5.96579588
5.2650860 -8.37442240
2.3334710 6.88087642
.90185600 -4.21773591
.35833600 2.50135114
.14109300 -1.17693319
.04938300 0.32991955
S 14 1.00
74761.715 -0.00002707
11123.654 -0.00011837
2512.6857 -0.00052038
703.77729 -0.00210293
225.47879 -0.00756820
79.615810 -0.02346767
30.237283 -0.06042901
12.263622 -0.11705491
5.2650860 -0.15553215
2.3334710 -0.02468935
.90185600 0.36250545
.35833600 0.55508450
.14109300 0.21483769
.04938300 0.00898385
S 14 1.00
74761.715 0.00038509
11123.654 0.00170361
2512.6857 0.00724038
703.77729 0.03017310
225.47879 0.09828483
79.615810 0.30235071
30.237283 0.45939279
12.263622 0.38497667
5.2650860 -4.02509451
2.3334710 6.08455283
.90185600 -5.72112852
.35833600 4.57890413
.14109300 -2.77418964
.04938300 0.99596354
S 14 1.00
74761.715 0.00001876
11123.654 0.00008118
2512.6857 0.00036590
703.77729 0.00144304
225.47879 0.00553184
79.615810 0.01724359
30.237283 0.05279548
12.263622 0.11528813
5.2650860 0.23525939
2.3334710 -0.04896387
.90185600 -1.02321774
.35833600 -0.14815866
.14109300 1.02155754
.04938300 0.17240183
S 14 1.00
74761.715 -0.00004944
11123.654 -0.00020734
2512.6857 -0.00098676
703.77729 -0.00354228
225.47879 -0.01480997
79.615810 -0.03791568
30.237283 -0.12570554
12.263622 -0.14562395
5.2650860 -0.47325710
2.3334710 0.89687591
.90185600 1.25975854
.35833600 -2.53303820
.14109300 0.89234315
.04938300 0.54477257
S 14 1.00
74761.715 0.00007582
11123.654 0.00032043
2512.6857 0.00150488
703.77729 0.00549511
225.47879 0.02246954
79.615810 0.05918803
30.237283 0.18754539
12.263622 0.20818024
5.2650860 0.68908242
2.3334710 -2.95142438
.90185600 2.95584270
.35833600 -0.63542189
.14109300 -1.46054685
.04938300 1.30730182
S 14 1.00
74761.715 -0.00019845
11123.654 -0.00092629
2512.6857 -0.00355073
703.77729 -0.01713801
225.47879 -0.04629375
79.615810 -0.18520613
30.237283 -0.20645116
12.263622 -0.60788741
5.2650860 1.37705967
2.3334710 0.54073010
.90185600 -3.28568898
.35833600 4.68302060
.14109300 -3.92434152
.04938300 1.70463830
P 9 1.00
126.66657 0.00123363
29.837389 0.00949341
9.3940380 0.04293962
3.4051040 0.13629254
1.3500000 0.29213625
.55769600 0.38878876
.23244900 0.29468014
.09426400 0.08012876
.03299200 0.00054052
P 9 1.00
126.66657 0.00265721
29.837389 0.02785593
9.3940380 0.10179588
3.4051040 0.50382639
1.3500000 0.51531948
.55769600 -1.25011385
.23244900 0.02506035
.09426400 0.70769297
.03299200 0.01393975
P 9 1.00
126.66657 -0.00146623
29.837389 -0.01182148
9.3940380 -0.04983126
3.4051040 -0.17309042
1.3500000 -0.47323708
.55769600 -0.20551132
.23244900 0.59103798
.09426400 0.45117968
.03299200 0.01367472
P 9 1.00
126.66657 -0.00480802
29.837389 -0.04290371
9.3940380 -0.24285598
3.4051040 -0.96689679
1.3500000 1.42757381
.55769600 -0.01174627
.23244900 -1.36761749
.09426400 1.05460864
.03299200 0.04493039
P 9 1.00
126.66657 0.01143981
29.837389 0.01738306
9.3940380 0.63813118
3.4051040 0.14922934
1.3500000 -1.94346544
.55769600 3.14534959
.23244900 -2.80443021
.09426400 1.20770873
.03299200 0.11723832
P 9 1.00
126.66657 -0.02724692
29.837389 -0.01351039
9.3940380 -1.36800321
3.4051040 2.45337606
1.3500000 -2.43539844
.55769600 1.54058001
.23244900 -0.24945376
.09426400 -0.77957565
.03299200 0.88417010
P 9 1.00
126.66657 0.01148260
29.837389 0.00502035
9.3940380 0.88044987
3.4051040 -1.84976099
1.3500000 2.51799697
.55769600 -2.92787924
.23244900 3.05420923
.09426400 -2.63360399
.03299200 1.52744713
D 4 1.00
2.7500000 0.14730165
.96250000 0.55021826
.33687500 0.44525604
.11790600 0.04942869
D 4 1.00
2.7500000 -0.44408434
.96250000 -0.59138480
.33687500 0.86513362
.11790600 0.16640483
D 4 1.00
2.7500000 1.13751946
.96250000 -1.13805664
.33687500 0.21203512
.11790600 0.49902803
D 4 1.00
2.7500000 -0.65117982
.96250000 1.23159374
.33687500 -1.57251290
.11790600 1.28752711
F 3 1.00
1.8000000 0.33209008
.72000000 0.56991055
.28800000 0.28683273
F 3 1.00
1.8000000 -0.81770852
.72000000 0.08144264
.28800000 0.74971670
F 3 1.00
1.8000000 1.06490976
.72000000 -1.65849607
.28800000 1.12632841
G 2 1.00
0.9000000 0.93831502
0.3600000 0.10169702
G 2 1.00
0.9000000 -0.77885866
0.3600000 1.21520106
****
Br 0
S 20 1.00
17028964.9 -0.00013462
2186438.81 -0.00044229
426256.871 -0.00130094
105103.670 -0.00350261
30487.8213 -0.00918340
9970.05197 -0.02405403
3574.64352 -0.06239651
1376.85529 -0.15033393
560.732930 -0.29659185
238.734218 -0.38191226
104.773142 -0.21207061
45.0684265 -0.02327678
20.6137781 -0.00888124
9.44445062 -0.00123545
4.25252005 0.01647419
1.87261996 0.01273639
0.74603755 0.00097445
0.32701681 0.00271687
0.13158082 0.00087903
0.05263232 0.00001929
S 20 1.00
17028964.9 0.00004548
2186438.81 0.00014956
426256.871 0.00044078
105103.670 0.00119126
30487.8213 0.00314537
9970.05197 0.00835243
3574.64352 0.02228196
1376.85529 0.05706946
560.732930 0.12885314
238.734218 0.21986756
104.773142 0.16046707
45.0684265 -0.33903751
20.6137781 -0.73165902
9.44445062 -0.24895810
4.25252005 0.12187451
1.87261996 0.09637941
0.74603755 0.00563125
0.32701681 0.00536645
0.13158082 0.00130610
0.05263232 -0.00000191
S 20 1.00
17028964.9 0.00000954
2186438.81 0.00003137
426256.871 0.00009242
105103.670 0.00024959
30487.8213 0.00065822
9970.05197 0.00174335
3574.64352 0.00462857
1376.85529 0.01174142
560.732930 0.02608249
238.734218 0.04388731
104.773142 0.03367423
45.0684265 -0.08460344
20.6137781 -0.30159887
9.44445062 -0.08554918
4.25252005 0.52088267
1.87261996 0.31321488
0.74603755 0.10419005
0.32701681 0.30149234
0.13158082 0.12278542
0.05263232 0.00343490
S 20 1.00
17028964.9 0.00003652
2186438.81 0.00012210
426256.871 0.00034475
105103.670 0.00102042
30487.8213 0.00222688
9970.05197 0.00799843
3574.64352 0.01274408
1376.85529 0.06270798
560.732930 0.04331676
238.734218 0.34218226
104.773142 -0.37655523
45.0684265 0.60135039
20.6137781 -4.58527400
9.44445062 9.83946386
4.25252005 -10.82273623
1.87261996 7.87193392
0.74603755 -4.96486655
0.32701681 3.03215372
0.13158082 -1.40779331
0.05263232 0.43221197
S 20 1.00
17028964.9 -0.00000974
2186438.81 -0.00003202
426256.871 -0.00009439
105103.670 -0.00025512
30487.8213 -0.00067393
9970.05197 -0.00179043
3574.64352 -0.00478391
1376.85529 -0.01229336
560.732930 -0.02803377
238.734218 -0.04919004
104.773142 -0.03856052
45.0684265 0.10196395
20.6137781 0.33658716
9.44445062 0.09982437
4.25252005 -0.58623957
1.87261996 -0.65202065
0.74603755 0.19039721
0.32701681 0.67644075
0.13158082 0.28834682
0.05263232 0.00773775
S 20 1.00
17028964.9 0.00000496
2186438.81 0.00001633
426256.871 0.00004808
105103.670 0.00013052
30487.8213 0.00034283
9970.05197 0.00092438
3574.64352 0.00243820
1376.85529 0.00649653
560.732930 0.01461225
238.734218 0.02788060
104.773142 0.01897154
45.0684265 -0.05192456
20.6137781 -0.19758154
9.44445062 -0.01183927
4.25252005 0.26212428
1.87261996 0.77019003
0.74603755 -1.07504952
0.32701681 -0.95261471
0.13158082 1.28544384
0.05263232 0.28358777
S 20 1.00
17028964.9 -0.00001474
2186438.81 -0.00004811
426256.871 -0.00014442
105103.670 -0.00037491
30487.8213 -0.00107057
9970.05197 -0.00248406
3574.64352 -0.00810605
1376.85529 -0.01568221
560.732930 -0.05246215
238.734218 -0.04879568
104.773142 -0.12980229
45.0684265 0.40806672
20.6137781 0.10275696
9.44445062 1.01672101
4.25252005 -5.11544776
1.87261996 8.15468363
0.74603755 -8.77353435
0.32701681 7.41016830
0.13158082 -4.46801388
0.05263232 1.64987837
S 20 1.00
17028964.9 -0.00000837
2186438.81 -0.00002751
426256.871 -0.00008120
105103.670 -0.00021864
30487.8213 -0.00058110
9970.05197 -0.00152533
3574.64352 -0.00413567
1376.85529 -0.01034850
560.732930 -0.02417487
238.734218 -0.04005295
104.773142 -0.03521946
45.0684265 0.09789135
20.6137781 0.28969314
9.44445062 0.09259601
4.25252005 -0.79550856
1.87261996 -0.92446399
0.74603755 3.98830684
0.32701681 -3.70064241
0.13158082 0.56735426
0.05263232 0.78318266
S 20 1.00
17028964.9 0.00000836
2186438.81 0.00002726
426256.871 0.00008226
105103.670 0.00021127
30487.8213 0.00061696
9970.05197 0.00138151
3574.64352 0.00477333
1376.85529 0.00862478
560.732930 0.03219269
238.734218 0.02574020
104.773142 0.08975314
45.0684265 -0.26020098
20.6137781 0.02962953
9.44445062 -0.84472860
4.25252005 2.78800390
1.87261996 -2.63953322
0.74603755 -0.43541455
0.32701681 3.57225737
0.13158082 -4.38704349
0.05263232 2.32714970
P 17 1.00
161308.088 0.00004394
24714.5235 0.00023115
5979.86815 0.00111396
1880.77245 0.00496455
697.098673 0.01956735
287.865210 0.06479545
128.245954 0.16887142
60.1299881 0.31770996
29.2171045 0.37076038
14.4495618 0.20277004
6.94849207 0.03882615
3.30702782 0.00738435
1.55878661 0.00321435
0.60857956 -0.00000248
0.24319665 -0.00018498
0.09204012 -0.00006500
0.03681605 -0.00000129
P 17 1.00
161308.088 -0.00001836
24714.5235 -0.00009668
5979.86815 -0.00046740
1880.77245 -0.00208978
697.098673 -0.00832989
287.865210 -0.02811831
128.245954 -0.07625438
60.1299881 -0.15068312
29.2171045 -0.18383927
14.4495618 -0.00170180
6.94849207 0.36782480
3.30702782 0.50626197
1.55878661 0.22761366
0.60857956 0.01550742
0.24319665 -0.00515371
0.09204012 -0.00103363
0.03681605 -0.00024318
P 17 1.00
161308.088 -0.00002255
24714.5235 -0.00017015
5979.86815 -0.00035348
1880.77245 -0.00449881
697.098673 -0.00461291
287.865210 -0.06707370
128.245954 -0.02976797
60.1299881 -0.47205356
29.2171045 0.40220449
14.4495618 -0.95037398
6.94849207 3.93479570
3.30702782 -5.97900381
1.55878661 4.63307768
0.60857956 -2.56094402
0.24319665 1.48590377
0.09204012 -0.78754777
0.03681605 0.29998365
P 17 1.00
161308.088 0.00000446
24714.5235 0.00002341
5979.86815 0.00011373
1880.77245 0.00050568
697.098673 0.00203374
287.865210 0.00683155
128.245954 0.01881910
60.1299881 0.03703817
29.2171045 0.04660472
14.4495618 -0.00704123
6.94849207 -0.11200916
3.30702782 -0.18498592
1.55878661 -0.04539816
0.60857956 0.37397099
0.24319665 0.54205977
0.09204012 0.23699505
0.03681605 0.01773657
P 17 1.00
161308.088 -0.00000456
24714.5235 -0.00002392
5979.86815 -0.00011632
1880.77245 -0.00051672
697.098673 -0.00208072
287.865210 -0.00698218
128.245954 -0.01927967
60.1299881 -0.03785375
29.2171045 -0.04787432
14.4495618 0.00780427
6.94849207 0.12068833
3.30702782 0.19099826
1.55878661 0.07385798
0.60857956 -0.78268398
0.24319665 -0.16710504
0.09204012 0.80861003
0.03681605 0.25759175
P 17 1.00
161308.088 0.00001184
24714.5235 0.00005872
5979.86815 0.00031868
1880.77245 0.00121412
697.098673 0.00587763
287.865210 0.01618394
128.245954 0.05718259
60.1299881 0.08158649
29.2171045 0.16711345
14.4495618 -0.18553570
6.94849207 -0.18497111
3.30702782 -1.16000609
1.55878661 3.04278104
0.60857956 -3.55031625
0.24319665 3.20774727
0.09204012 -2.38495992
0.03681605 1.14546896
P 17 1.00
161308.088 0.00000622
24714.5235 0.00003102
5979.86815 0.00016602
1880.77245 0.00064436
697.098673 0.00303638
287.865210 0.00854977
128.245954 0.02892985
60.1299881 0.04308343
29.2171045 0.08553492
14.4495618 -0.05748613
6.94849207 -0.08723805
3.30702782 -0.44589826
1.55878661 0.22407513
0.60857956 1.37216394
0.24319665 -1.67772546
0.09204012 0.22143959
0.03681605 0.70511841
P 17 1.00
161308.088 -0.00000866
24714.5235 -0.00003851
5979.86815 -0.00025221
1880.77245 -0.00072249
697.098673 -0.00479644
287.865210 -0.00910926
128.245954 -0.04784353
60.1299881 -0.03572518
29.2171045 -0.17573994
14.4495618 0.22569883
6.94849207 -0.12994236
3.30702782 1.23969912
1.55878661 -1.93879496
0.60857956 0.66010135
0.24319665 1.05813790
0.09204012 -2.01865715
0.03681605 1.40553255
D 11 1.00
560.732930 0.00068865
238.734218 0.00240467
104.773142 0.01433129
45.0684265 0.05438352
20.6137781 0.15304298
9.44445062 0.30550848
4.25252005 0.38567672
1.87261996 0.29219340
0.74603755 0.08714805
0.29841502 -0.00020028
0.11936601 0.00134169
D 11 1.00
560.732930 -0.00355242
238.734218 0.02039093
104.773142 -0.05178080
45.0684265 0.22138555
20.6137781 -0.33936634
9.44445062 2.09520411
4.25252005 -3.07852134
1.87261996 2.04709473
0.74603755 -1.01273270
0.29841502 0.50604736
0.11936601 -0.18265878
D 11 1.00
560.732930 0.00151526
238.734218 -0.00473504
104.773142 0.02283013
45.0684265 -0.03494286
20.6137781 0.21145080
9.44445062 -0.13003377
4.25252005 1.26690250
1.87261996 -2.56827956
0.74603755 2.33992505
0.29841502 -1.56826608
0.11936601 0.69379834
D 11 1.00
560.732930 -0.00019069
238.734218 -0.00072866
104.773142 -0.00402111
45.0684265 -0.01604723
20.6137781 -0.04356888
9.44445062 -0.09341332
4.25252005 -0.10869852
1.87261996 -0.09679023
0.74603755 0.37268129
0.29841502 0.62422320
0.11936601 0.15811311
D 11 1.00
560.732930 0.00023435
238.734218 0.00066522
104.773142 0.00471564
45.0684265 0.01608428
20.6137781 0.04999276
9.44445062 0.10215584
4.25252005 0.14963391
1.87261996 0.14147927
0.74603755 -1.06541591
0.29841502 0.35047390
0.11936601 0.68066714
D 11 1.00
560.732930 -0.00061670
238.734218 0.00117643
104.773142 -0.01002897
45.0684265 0.00264092
20.6137781 -0.09423083
9.44445062 0.00182149
4.25252005 -0.45628375
1.87261996 0.44552409
0.74603755 0.86804683
0.29841502 -1.76389944
0.11936601 1.28810784
F 4 1.00
1.417310 0.09298547
0.566924 0.68169570
0.226769 0.34586395
0.090707 0.02206141
F 4 1.00
1.417310 -0.33695994
0.566924 -0.69024865
0.226769 1.03430998
0.090707 0.07354479
F 4 1.00
1.417310 1.10050397
0.566924 -0.97941384
0.226769 0.08367240
0.090707 0.60777241
F 4 1.00
1.417310 -0.80726497
0.566924 1.31083202
0.226769 -1.55635355
0.090707 1.26872782
G 2 1.00
0.708655 0.72645609
0.283462 0.38743584
G 2 1.00
0.708655 -0.97944752
0.283462 1.15626527
$end
I obtain this error after the SCF calculation ends:
SCF energy = -2605.40916475
Total energy = -2605.40916475
Q-Chem fatal error occurred in module 0, line 108:
Newton-Raphson did not converge in ShlRad
Do you know what is happening here? Thank you very much in advance for your help.