The G16 C.02 input files is not ran

saeed_E · 2026-09-20 11:19:28

Dear Tian,
Could you please let me know what the problem is with the following input file? I tried to run this input using G16 C.02 with several different changes/corrections in its format.

%chk=saeed.chk
%nprocshared=8
%mem=40GB
# opt=modredundant gen nosymm int=(dkh,superfine) m062x scf=(incore,verytight)

Title Card Required

0 1
Pb
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
F 1 B4 2 A3 3 D2 0
C 1 B5 2 A4 3 D3 0
O 6 B6 1 A5 2 D4 0

B1 1.52865447
B2 1.52866646
B3 1.52866549
B4 1.75884101
B5 6.00000000
B6 1.43000000
A1 113.98800026
A2 113.98815493
A3 104.45245554
A4 75.55271462
A5 179.98920220
D1 133.24658521
D2 -113.37656133
D3 66.62105295
D4 -143.86166121

B 1 6 s 45 -0.1

@/home/saeed/Desktop/TESTs-00/mini-aug-jorge-TZP-DKH.gbs

I also used the Z-matrix format, but the problem is not resolved.

Entering Gaussian System, Link 0=g16
Input=saeed.gjf
Output=saeed.log
AtFile(1): /home/saeed/Desktop/TESTs-00/mini-aug-jorge-TZP-DKH.gbs
-H 0
S 3 1.00
34.87758369 0.0233625
5.23397281 0.1708758
1.18503342 0.8057615
S 1 1.00
0.32833943 1.0000000
S 1 1.00
0.11031918 1.0000000
S 1 1.00
0.3706628070D-01 0.1000000000D+01
P 1 1.00
0.71884400 1.0000000
P 1 1.00
0.35000000 1.0000000
P 1 1.00
0.1704124956D+00 0.1000000000D+01
D 1 1.00
1.07506000 1.0000000
****
-B 0
S 6 1.00
5171.25825998 0.0008902
778.83149226 0.0059423
178.45473206 0.0294916
50.95595606 0.1105178
16.66766430 0.3087981
5.92018415 0.5443598
S 1 1.00
2.39787337 1.0000000
S 1 1.00
1.30416407 1.0000000
S 1 1.00
0.28964490 1.0000000
S 1 1.00
0.09686921 1.0000000
S 1 1.00
0.3239706222D-01 0.1000000000D+01
P 4 1.00
22.07752591 0.0109506
5.01632409 0.0686799
1.47464931 0.2872442
0.50293562 0.6331250
P 1 1.00
0.22030809 1.0000000
P 1 1.00
0.08549193 1.0000000
P 1 1.00
0.3317567728D-01 0.1000000000D+01
D 1 1.00
0.70777000 1.0000000
D 1 1.00
0.22691400 1.0000000
F 1 1.00
0.53240400 1.0000000
****
-C 0
S 5 1.00
7615.05999110 0.0020534
1145.08684615 0.0130533
261.91952431 0.0643852
74.66834196 0.2434904
24.40551202 0.6770175
S 2 1.00
8.68679013 0.5654885
3.23657623 0.4345114
S 1 1.00
1.30179999 1.0000000
S 1 1.00
0.52768873 1.0000000
S 1 1.00
0.15694534 1.0000000
S 1 1.00
0.4667872999D-01 0.1000000000D+01
P 4 1.00
34.50767936 0.0105595
7.91304441 0.0694749
2.36615458 0.2809656
0.81172425 0.6389997
P 1 1.00
0.31228882 1.0000000
P 1 1.00
0.11400266 1.0000000
P 1 1.00
0.4161726471D-01 0.1000000000D+01
D 1 1.00
1.15404900 1.0000000
D 1 1.00
0.35112860 1.0000000
F 1 1.00
0.81931200 1.0000000
****
-N 0
S 5 1.00
10259.65669438 0.0021856
1542.36864597 0.0133144
352.92239285 0.0649761
100.80632697 0.2436543
33.10725394 0.6758693
S 2 1.00
11.88253928 0.5620126
4.46790829 0.4379873
S 1 1.00
1.19676433 1.0000000
S 1 1.00
0.63915992 1.0000000
S 1 1.00
0.19744232 1.0000000
S 1 1.00
0.6099173072D-01 0.1000000000D+01
P 4 1.00
49.11376009 0.0105197
11.32541037 0.0708665
3.42249686 0.2816615
1.17851570 0.6369520
P 1 1.00
0.43449114 1.0000000
P 1 1.00
0.15193747 1.0000000
P 1 1.00
0.5313110594D-01 0.1000000000D+01
D 1 1.00
1.72917700 1.0000000
D 1 1.00
0.50834600 1.0000000
F 1 1.00
1.16358040 1.0000000
****
-O 0
S 5 1.00
12870.84508387 0.0023837
1952.24777235 0.0137057
454.02969464 0.0650429
130.28372806 0.2437828
42.79273260 0.6750847
S 2 1.00
15.44629006 0.5660187
5.87766148 0.4339812
S 1 1.00
1.53426392 1.0000000
S 1 1.00
0.81600697 1.0000000
S 1 1.00
0.26011080 1.0000000
S 1 1.00
0.8291305193D-01 0.1000000000D+01
P 4 1.00
63.35247031 0.0109150
14.66997581 0.0740203
4.46631945 0.2882587
1.53127988 0.6268059
P 1 1.00
0.54400530 1.0000000
P 1 1.00
0.17998470 1.0000000
P 1 1.00
0.5954811880D-01 0.1000000000D+01
D 1 1.00
2.39016000 1.0000000
D 1 1.00
0.68183300 1.0000000
F 1 1.00
1.51094800 1.0000000
****
-F 0
S 5 1.00
16736.04332217 0.0024626
2517.47266937 0.0137866
575.95217890 0.0657619
164.57735695 0.2447183
54.27385737 0.6732703
S 2 1.00
19.67931067 0.5665443
7.49543072 0.4334556
S 1 1.00
1.88568025 1.0000000
S 1 1.00
0.97986789 1.0000000
S 1 1.00
0.32385317 1.0000000
S 1 1.00
0.1070357308D+00 0.1000000000D+01
P 4 1.00
80.49602312 0.0111473
18.65399340 0.0763886
5.70273743 0.2928197
1.95547755 0.6196442
P 1 1.00
0.68295355 1.0000000
P 1 1.00
0.22044626 1.0000000
P 1 1.00
0.7115645500D-01 0.1000000000D+01
D 1 1.00
3.18146999 1.0000000
D 1 1.00
0.89032420 1.0000000
F 1 1.00
1.99355999 1.0000000
****
-Al 0
S 5 1.00
57132.22963598 0.0039425
9063.64438492 0.0162796
2263.95575717 0.0610214
692.94898317 0.2215511
231.00443137 0.6972052
S 1 1.00
83.58006097 1.0000000
S 1 1.00
32.02815603 1.0000000
S 1 1.00
12.56671520 1.0000000
S 2 1.00
4.03213935 0.3907058
1.64510071 0.6092941
S 1 1.00
0.73792944 1.0000000
S 1 1.00
0.21471657 1.0000000
S 1 1.00
0.07346639 1.0000000
S 1 1.00
0.2513690704D-01 0.1000000000D+01
P 6 1.00
531.61492956 0.0013248
126.26091718 0.0102187
39.68444153 0.0508284
14.23986945 0.1700874
5.53289991 0.3486830
2.24017199 0.4188574
P 1 1.00
0.92963260 1.0000000
P 1 1.00
0.32905366 1.0000000
P 1 1.00
0.12452688 1.0000000
P 1 1.00
0.04497926 1.0000000
P 1 1.00
0.1624656323D-01 0.1000000000D+01
D 1 1.00
0.33354002 1.0000000
D 1 1.00
0.11912000 1.0000000
F 1 1.00
0.27994400 1.0000000
****
-Si 0
S 5 1.00
90425.63194729 0.0036641
13923.49811890 0.0147030
3272.10058588 0.0579494
941.40996064 0.2197223
304.95812555 0.7039610
S 1 1.00
109.34856241 1.0000000
S 1 1.00
41.38106607 1.0000000
S 1 1.00
15.91806817 1.0000000
S 2 1.00
5.20046278 0.3492738
2.23311879 0.6507261
S 1 1.00
1.00445990 1.0000000
S 1 1.00
0.29730731 1.0000000
S 1 1.00
0.10188298 1.0000000
S 1 1.00
0.3491384592D-01 0.1000000000D+01
P 6 1.00
514.37681176 0.0017661
140.20519300 0.0106318
47.48042551 0.0497499
17.58334578 0.1655869
6.96199080 0.3461814
2.86320541 0.4260837
P 1 1.00
1.20986159 1.0000000
P 1 1.00
0.46011558 1.0000000
P 1 1.00
0.17324322 1.0000000
P 1 1.00
0.06315570 1.0000000
P 1 1.00
0.2302336820D-01 0.1000000000D+01
D 1 1.00
0.46059760 1.0000000
D 1 1.00
0.16201900 1.0000000
F 1 1.00
0.37499200 1.0000000
****
-P 0
S 5 1.00
105893.20737920 0.0040973
16320.82641806 0.0159271
3893.86142814 0.0597172
1144.86989448 0.2176006
375.27561109 0.7026576
S 1 1.00
133.22484399 1.0000000
S 1 1.00
49.70707715 1.0000000
S 1 1.00
19.01659870 1.0000000
S 2 1.00
6.21597163 -0.5893428
2.70943590 -0.4106571
S 1 1.00
1.94617654 1.0000000
S 1 1.00
0.36434903 1.0000000
S 1 1.00
0.13790009 1.0000000
S 1 1.00
0.5219290641D-01 0.1000000000D+01
P 6 1.00
653.90840732 0.0016183
167.62588955 0.0107604
55.45135875 0.0508036
20.55820884 0.1676842
8.19725119 0.3487954
3.41519163 0.4203379
P 1 1.00
1.47928869 1.0000000
P 1 1.00
0.60288250 1.0000000
P 1 1.00
0.22679656 1.0000000
P 1 1.00
0.08312664 1.0000000
P 1 1.00
0.3046800303D-01 0.1000000000D+01
D 1 1.00
0.61837500 1.0000000
D 1 1.00
0.21441500 1.0000000
F 1 1.00
0.48623040 1.0000000
****
-S 0
S 5 1.00
131334.98114592 0.0045222
20181.90041917 0.0170834
4835.70463137 0.0613800
1439.73815390 0.2163513
476.15426264 0.7006628
S 1 1.00
168.68252004 1.0000000
S 1 1.00
62.92253974 1.0000000
S 1 1.00
24.33329987 1.0000000
S 1 1.00
6.86573753 1.0000000
S 2 1.00
3.37495581 -0.6416942
1.51749916 -0.3583057
S 1 1.00
0.44651463 1.0000000
S 1 1.00
0.16174242 1.0000000
S 1 1.00
0.5858847319D-01 0.1000000000D+01
P 6 1.00
754.15235940 0.0016298
193.63344693 0.0107176
64.14106193 0.0507981
23.75714449 0.1689232
9.45234322 0.3528926
3.93996824 0.4150384
P 1 1.00
1.72080555 1.0000000
P 1 1.00
0.77076298 1.0000000
P 1 1.00
0.28737379 1.0000000
P 1 1.00
0.10113230 1.0000000
P 1 1.00
0.3559037901D-01 0.1000000000D+01
D 1 1.00
0.78133700 1.0000000
D 1 1.00
0.26483900 1.0000000
F 1 1.00
0.58379000 1.0000000
****
-Cl 0
S 5 1.00
181678.82698244 0.0042914
27435.27709666 0.0160338
6322.37997866 0.0586975
1795.44303926 0.2141558
575.07900250 0.7068212
S 1 1.00
201.17812871 1.0000000
S 1 1.00
74.61037542 1.0000000
S 1 1.00
28.63265512 1.0000000
S 1 1.00
8.23556833 1.0000000
S 2 1.00
4.08968894 -0.6325784
1.84597271 -0.3674215
S 1 1.00
0.54888997 1.0000000
S 1 1.00
0.19788882 1.0000000
S 1 1.00
0.7134396185D-01 0.1000000000D+01
P 6 1.00
859.87676601 0.0016621
218.96050941 0.0109967
72.36853323 0.0519914
26.91710141 0.1711570
10.77497489 0.3550123
4.52323960 0.4091802
P 1 1.00
1.98716730 1.0000000
P 1 1.00
0.90649824 1.0000000
P 1 1.00
0.33862386 1.0000000
P 1 1.00
0.11925000 1.0000000
P 1 1.00
0.4199515799D-01 0.1000000000D+01
D 1 1.00
0.97515420 1.0000000
D 1 1.00
0.32573949 1.0000000
F 1 1.00
0.72996999 1.0000000
****
-Ga 0
S 7 1.00
1102887.70666042 0.0016175
170974.07171330 0.0047364
42016.06290563 0.0124180
13337.16526367 0.0314395
4691.67551291 0.0867153
1680.66430812 0.2503737
620.48404958 0.6126993
S 1 1.00
241.03180584 -1.0000000
S 1 1.00
97.56478545 -1.0000000
S 1 1.00
30.85759314 1.0000000
S 2 1.00
14.18696919 0.8343308
6.20184600 0.1656691
S 1 1.00
2.63208419 1.0000000
S 1 1.00
1.09317366 -1.0000000
S 1 1.00
0.20365719 1.0000000
S 1 1.00
0.07224917 1.0000000
S 1 1.00
0.2563102518D-01 0.1000000000D+01
P 5 1.00
7740.51474845 0.0038029
2034.60075950 0.0154532
836.42878494 0.0463277
354.15721189 0.1981851
139.00226887 0.7362310
P 2 1.00
55.91296562 0.4276199
23.50780499 0.5723800
P 1 1.00
10.23138041 1.0000000
P 3 1.00
4.19882541 0.4556397
1.72625524 0.4359245
0.69312138 0.1084357
P 1 1.00
0.18144312 1.0000000
P 1 1.00
0.05386066 1.0000000
P 1 1.00
0.1598832017D-01 0.1000000000D+01
D 4 1.00
103.71281366 0.0161197
30.01872205 0.1028721
10.64661425 0.3275636
4.04022357 0.5534445
D 1 1.00
1.48916029 1.0000000
D 1 1.00
0.49809605 1.0000000
F 1 1.00
7.04909596 1.0000000
F 1 1.00
1.87567603 1.0000000
G 1 1.00
5.07201575 1.0000000
****
-Ge 0
S 7 1.00
1401429.17054334 0.0016996
218412.57389231 0.0048899
53747.55035209 0.0125684
17054.27506939 0.0310678
6037.72486321 0.0829555
2165.81977184 0.2408315
787.81226270 0.6259868
S 1 1.00
297.57998503 1.0000000
S 1 1.00
116.56487083 -1.0000000
S 1 1.00
36.74739134 1.0000000
S 2 1.00
17.83982031 0.7212388
8.34041086 0.2787611
S 1 1.00
3.10890301 -1.0000000
S 1 1.00
1.29166443 -1.0000000
S 1 1.00
0.25684439 1.0000000
S 1 1.00
0.09315123 1.0000000
S 1 1.00
0.3378369156D-01 0.1000000000D+01
P 7 1.00
7745.96880155 0.0007103
1978.69652784 0.0032449
698.74045757 0.0138416
268.69593788 0.0555884
106.56884189 0.1798012
44.03015572 0.3718838
18.94641267 0.3749293
P 1 1.00
7.99860913 -1.0000000
P 2 1.00
3.51145972 -0.5852097
1.49539604 -0.4147902
P 1 1.00
0.54986175 -1.0000000
P 1 1.00
0.19763607 1.0000000
P 1 1.00
0.06695373 1.0000000
P 1 1.00
0.2268210434D-01 0.1000000000D+01
D 4 1.00
116.40740836 0.0156884
33.85135964 0.1011206
12.09879241 0.3256936
4.65158978 0.5574973
D 1 1.00
1.75619118 1.0000000
D 1 1.00
0.60958492 1.0000000
F 1 1.00
7.89378482 1.0000000
F 1 1.00
2.12628490 1.0000000
G 1 1.00
5.83168488 1.0000000
****
-As 0
S 6 1.00
1620090.77430984 0.0047756
253883.03785313 0.0134386
61960.80113637 0.0354076
19301.82545774 0.0864659
6845.06109429 0.2232122
2489.56562970 0.6366999
S 2 1.00
907.78913473 0.3415429
340.97119030 0.6584570
S 1 1.00
133.08269345 1.0000000
S 1 1.00
45.43145026 -1.0000000
S 2 1.00
22.04553688 -0.6152288
10.16787340 -0.3847711
S 1 1.00
3.56034848 -1.0000000
S 1 1.00
1.49612889 -1.0000000
S 1 1.00
0.31147788 1.0000000
S 1 1.00
0.11481262 1.0000000
S 1 1.00
0.4232062229D-01 0.1000000000D+01
P 7 1.00
8404.77216574 0.0007275
2145.26430812 0.0032539
763.94406154 0.0134550
297.03453437 0.0534313
118.37967159 0.1742491
49.00745021 0.3689066
21.13109555 0.3859765
P 1 1.00
9.03213766 -1.0000000
P 2 1.00
3.97055501 -0.5796589
1.69738079 -0.4203410
P 1 1.00
0.61430936 -1.0000000
P 1 1.00
0.23723063 1.0000000
P 1 1.00
0.08411413 1.0000000
P 1 1.00
0.2982408665D-01 0.1000000000D+01
D 4 1.00
133.38455994 0.0147019
38.87139406 0.0970492
13.94346919 0.3215601
5.40455892 0.5666887
D 1 1.00
2.07293388 1.0000000
D 1 1.00
0.73614276 1.0000000
F 1 1.00
8.94936000 1.0000000
F 1 1.00
2.45826995 1.0000000
G 1 1.00
6.66377991 1.0000000
****
-Se 0
S 7 1.00
1685431.27012521 0.0019200
266562.34630843 0.0053241
65582.07818753 0.0139092
20465.14624585 0.0336025
7323.16994588 0.0846981
2704.24392067 0.2355612
993.08738388 0.6249847
S 1 1.00
373.11567865 1.0000000
S 1 1.00
145.63559041 1.0000000
S 1 1.00
51.37631704 -1.0000000
S 2 1.00
24.55339156 0.6244228
11.22750778 0.3755771
S 1 1.00
3.89979257 1.0000000
S 1 1.00
1.66659814 1.0000000
S 1 1.00
0.37133202 -1.0000000
S 1 1.00
0.13749933 -1.0000000
S 1 1.00
0.5091418120D-01 0.1000000000D+01
P 7 1.00
8846.63606270 0.0007596
2264.47556538 0.0033343
806.31901855 0.0137505
313.10698513 0.0544061
124.80120211 0.1765343
51.74110702 0.3701830
22.35933682 0.3810318
P 1 1.00
9.54625228 -1.0000000
P 2 1.00
4.22415016 -0.5892458
1.83054530 -0.4107541
P 1 1.00
0.65874681 -1.0000000
P 1 1.00
0.25855726 1.0000000
P 1 1.00
0.09165027 1.0000000
P 1 1.00
0.3248708619D-01 0.1000000000D+01
D 4 1.00
152.15432734 0.0137964
44.42146636 0.0931284
15.98963157 0.3170939
6.24229525 0.5759812
D 1 1.00
2.42536692 1.0000000
D 1 1.00
0.87698775 1.0000000
F 1 1.00
9.93558771 1.0000000
F 1 1.00
2.77256768 1.0000000
G 1 1.00
7.47528684 1.0000000
****
-Br 0
S 7 1.00
1891721.28453019 0.0019998
299876.69022932 0.0055058
73577.47723328 0.0143340
22821.38425143 0.0343970
8196.66148892 0.0844542
3042.20569848 0.2335931
1114.04711267 0.6257158
S 1 1.00
416.79690877 1.0000000
S 1 1.00
162.83699705 1.0000000
S 1 1.00
60.95282138 -1.0000000
S 2 1.00
27.88308617 -0.5952086
12.56697986 -0.4047913
S 1 1.00
4.29335357 -1.0000000
S 1 1.00
1.86285469 1.0000000
S 1 1.00
0.43306174 -1.0000000
S 1 1.00
0.16128870 -1.0000000
S 1 1.00
0.6007006010D-01 0.1000000000D+01
P 7 1.00
9319.75302208 0.0007979
2376.91773965 0.0034677
850.05093709 0.0139712
333.27682069 0.0543097
133.67709985 0.1755638
55.61145698 0.3693407
24.09110501 0.3825488
P 1 1.00
10.32325402 -1.0000000
P 2 1.00
4.59144998 -0.5931901
2.01522298 -0.4068098
P 1 1.00
0.74175022 -1.0000000
P 1 1.00
0.29419421 1.0000000
P 1 1.00
0.10541093 1.0000000
P 1 1.00
0.3776914632D-01 0.1000000000D+01
D 4 1.00
168.94701922 0.0133602
49.42559982 0.0911855
17.86257040 0.3148117
7.02094166 0.5806425
D 1 1.00
2.76152556 1.0000000
D 1 1.00
1.01460000 1.0000000
F 1 1.00
10.92125998 1.0000000
F 1 1.00
3.08395990 1.0000000
G 1 1.00
8.36545878 1.0000000
****
-In 0
S 8 1.00
3911387.99396017 0.0019106
616287.73481971 0.0051095
151103.30117264 0.0122150
47141.85872853 0.0264067
17529.40640418 0.0549934
7260.52500212 0.1118848
3025.71991729 0.2650582
1247.90516632 0.5224215
S 2 1.00
525.78514244 -0.6182111
227.70274356 -0.3817888
S 1 1.00
81.15347986 1.0000000
S 2 1.00
37.42356574 0.8595418
15.40856655 0.1404581
S 2 1.00
7.80235647 -0.9674241
3.66651376 -0.0325758
S 2 1.00
1.58107676 0.8300646
0.68346506 0.1699353
S 1 1.00
0.16693398 1.0000000
S 1 1.00
0.06074596 1.0000000
S 1 1.00
0.03037298 1.0000000
S 1 1.00
0.1518649000D-01 0.1000000000D+01
P 7 1.00
15057.43809137 0.0015978
3736.13730897 0.0063150
1305.52437933 0.0236237
530.19961571 0.0749274
227.22714039 0.2056037
100.29531263 0.3698071
45.55071966 0.3181250
P 1 1.00
19.89039293 1.0000000
P 2 1.00
9.30536768 -0.7398548
4.34502689 -0.2601451
P 3 1.00
2.03496374 0.7377750
0.89930195 0.2561995
0.04072711 0.0060254
P 1 1.00
0.34908476 -1.0000000
P 1 1.00
0.11984145 -1.0000000
P 1 1.00
0.05992072 1.0000000
P 1 1.00
0.2768153468D-01 0.1000000000D+01
D 6 1.00
404.44497713 0.0084245
120.40150512 0.0575138
44.84756662 0.2023909
18.32709234 0.3727961
7.76910230 0.3081591
3.02700765 0.0507152
D 1 1.00
1.17153703 1.0000000
D 1 1.00
0.40449780 1.0000000
D 1 1.00
0.20224890 1.0000000
F 1 1.00
2.57579000 1.0000000
F 1 1.00
0.80410100 1.0000000
G 1 1.00
2.03993000 1.0000000
****
-Sn 0
S 8 1.00
4238589.38529473 0.0021979
673793.42495089 0.0057620
170097.07647820 0.0131238
55609.70461290 0.0265849
21415.49971415 0.0544851
8977.66375890 0.1097070
3782.07819166 0.2553987
1562.92528277 0.5327401
S 2 1.00
648.12338474 -0.5627676
272.54080122 -0.4372323
S 1 1.00
94.87261510 -1.0000000
S 2 1.00
46.76879883 -0.7367795
22.69311379 -0.2632204
S 2 1.00
9.71239974 -0.7370823
4.80098504 -0.2629176
S 2 1.00
1.87390748 0.7304300
0.82932636 0.2695699
S 1 1.00
0.20078915 -1.0000000
S 1 1.00
0.07538279 -1.0000000
S 1 1.00
0.03769139 1.0000000
S 1 1.00
0.1884569250D-01 0.1000000000D+01
P 7 1.00
15934.47942881 0.0016271
3949.03996243 0.0063469
1382.89878270 0.0233327
566.21188582 0.0727218
244.15478655 0.2003071
107.89717825 0.3679727
48.96252198 0.3276913
P 1 1.00
21.42982885 1.0000000
P 2 1.00
10.07938092 0.7303119
4.75501791 0.2696880
P 3 1.00
2.25355772 0.6898991
1.01299742 0.3017230
0.15319025 -0.0083777
P 1 1.00
0.39772444 1.0000000
P 1 1.00
0.05502644 1.0000000
P 1 1.00
0.02751322 1.0000000
P 1 1.00
0.1375661000D-01 0.1000000000D+01
D 6 1.00
439.54036499 0.0079683
130.83523828 0.0549273
48.78644670 0.1963897
20.01140691 0.3698314
8.53464202 0.3154885
3.38957135 0.0553945
D 1 1.00
1.34061058 1.0000000
D 1 1.00
0.47738533 1.0000000
D 1 1.00
0.23869266 1.0000000
F 1 1.00
2.94189000 1.0000000
F 1 1.00
0.94489050 1.0000000
G 1 1.00
2.30250000 1.0000000
****
-Sb 0
S 7 1.00
5582873.01532240 -0.0052025
879632.17826077 -0.0135524
219858.53695954 -0.0311611
71510.44516702 -0.0622302
27203.56806901 -0.1277329
11415.28340729 -0.2410494
5056.98602308 -0.5190711
S 2 1.00
2212.07133111 0.3528353
954.45988652 0.6471646
S 2 1.00
420.42821589 -0.7016149
192.18285290 -0.2983850
S 2 1.00
77.80880844 0.5124587
35.70705937 0.4875412
S 2 1.00
14.34975064 0.2616018
7.16562186 0.7383981
S 2 1.00
3.16548410 -0.2668922
1.56291467 -0.7331077
S 1 1.00
0.74475760 -1.0000000
S 1 1.00
0.22945256 1.0000000
S 1 1.00
0.08699455 1.0000000
S 1 1.00
0.3298307820D-01 0.1000000000D+01
P 8 1.00
26055.67624579 0.0009528
6389.07887714 0.0034936
2239.11857256 0.0115428
946.84224212 0.0356979
422.77056503 0.0996477
190.04772117 0.2503556
87.15850447 0.3478037
41.00512320 0.2505057
P 2 1.00
18.46825096 0.5512431
8.86338104 0.4487568
P 1 1.00
4.10560297 1.0000000
P 2 1.00
2.03231699 0.7466516
0.96460687 0.2533483
P 1 1.00
0.39250261 1.0000000
P 1 1.00
0.16506433 1.0000000
P 1 1.00
0.06393081 1.0000000
P 1 1.00
0.2476094300D-01 0.1000000000D+01
D 7 1.00
850.86641522 0.0024054
256.13437409 0.0182550
96.44163194 0.0839113
40.09512809 0.2358978
17.44203029 0.3717164
7.80934835 0.2552237
3.27256056 0.0325902
D 1 1.00
1.33882083 1.0000000
D 1 1.00
0.49916163 1.0000000
D 1 1.00
0.24958081 1.0000000
F 1 1.00
3.24496442 1.0000000
F 1 1.00
1.05774061 1.0000000
G 1 1.00
2.49959355 1.0000000
****
-Te 0
S 8 1.00
4650601.62944046 -0.0023907
732410.37796376 -0.0062175
183587.78336399 -0.0141861
60119.30754396 -0.0284166
23190.68448638 -0.0568049
9737.01632783 -0.1140856
4166.07002735 -0.2523592
1748.29117439 -0.5255389
S 2 1.00
729.63641733 -0.5504144
307.46500803 -0.4495855
S 1 1.00
110.73724148 -1.0000000
S 2 1.00
55.97521174 -0.6766914
27.54602392 -0.3233085
S 2 1.00
11.33873168 -0.6699929
5.70208693 -0.3300070
S 2 1.00
2.22186025 0.6845782
1.02667130 0.3154217
S 1 1.00
0.27246346 -1.0000000
S 1 1.00
0.10489073 -1.0000000
S 1 1.00
0.05244536 1.0000000
S 1 1.00
0.2622267750D-01 0.1000000000D+01
P 7 1.00
8289.94492999 0.0035423
4521.61764712 0.0029522
1585.75140286 0.0242275
654.35415772 0.0661249
283.76216310 0.1913404
125.50601977 0.3619133
56.92437628 0.3498991
P 1 1.00
25.23465437 -1.0000000
P 2 1.00
11.96243933 -0.6989548
5.74608357 -0.3010451
P 3 1.00
2.71079969 0.6346880
1.23555585 0.3005980
0.47667416 0.0647139
P 1 1.00
0.19817871 1.0000000
P 1 1.00
0.07356233 1.0000000
P 1 1.00
0.03678116 1.0000000
P 1 1.00
0.1839057750D-01 0.1000000000D+01
D 6 1.00
519.00405018 0.0070604
155.37108353 0.0489591
58.31953191 0.1807279
24.11039580 0.3607853
10.36130878 0.3344266
4.22870886 0.0680406
D 1 1.00
1.72518271 1.0000000
D 1 1.00
0.63881217 1.0000000
D 1 1.00
0.31940608 1.0000000
F 1 1.00
3.53015000 1.0000000
F 1 1.00
1.15499500 1.0000000
G 1 1.00
2.75355000 1.0000000
****
-I 0
S 8 1.00
5464702.08060097 0.0022010
849942.52168504 0.0059336
207458.86762606 0.0137360
64929.86485391 0.0289591
23909.80880875 0.0599806
9850.71275593 0.1154691
4222.34623514 0.2554331
1781.76403452 0.5182871
S 2 1.00
749.21394356 -0.5544582
318.75246448 -0.4455417
S 1 1.00
118.02205930 -1.0000000
S 2 1.00
59.88344918 -0.6579130
29.50227605 -0.3420869
S 2 1.00
12.24593624 -0.6349870
6.20345391 -0.3650129
S 2 1.00
2.43764323 0.6518901
1.14985168 0.3481098
S 1 1.00
0.30638210 -1.0000000
S 1 1.00
0.11926836 -1.0000000
S 1 1.00
0.05963418 1.0000000
S 1 1.00
0.2981709000D-01 0.1000000000D+01
P 7 1.00
20182.20166081 0.0016094
4999.21100888 0.0059094
1768.53795847 0.0204900
734.77528080 0.0629189
317.51165410 0.1798365
139.60118455 0.3605064
63.12833732 0.3687292
P 1 1.00
28.34086632 1.0000000
P 2 1.00
13.45203045 -0.6684080
6.52579989 -0.3315919
P 3 1.00
3.02467901 0.6059378
1.38040546 0.3385645
0.52669045 0.0554975
P 1 1.00
0.22217820 1.0000000
P 1 1.00
0.08328104 1.0000000
P 1 1.00
0.04164052 1.0000000
P 1 1.00
0.2082026000D-01 0.1000000000D+01
D 6 1.00
565.98837950 0.0066068
168.69681731 0.0466142
63.14306896 0.1755992
26.10306850 0.3583238
11.24530421 0.3404563
4.63907320 0.0723995
D 1 1.00
1.91572411 1.0000000
D 1 1.00
0.72024616 1.0000000
D 1 1.00
0.36012308 1.0000000
F 1 1.00
3.85297909 1.0000000
F 1 1.00
1.26586019 1.0000000
G 1 1.00
2.97888999 1.0000000
****
-Tl 0
S 9 1.00
40518514.71077224 0.0017549
6180063.12100003 0.0060903
1438729.33305389 0.0129723
423332.07941001 0.0256364
149188.30133053 0.0443244
61900.84512504 0.0718223
27160.94721819 0.1289498
11401.00096742 0.2664186
4692.86391058 0.4420304
S 3 1.00
1964.96500541 -0.5517420
846.48461960 -0.3393397
354.75383904 -0.1089182
S 2 1.00
175.52497127 0.9874707
86.26405956 0.0125292
S 2 1.00
34.64656091 -0.7365743
18.38172100 -0.2634256
S 1 1.00
7.16820525 1.0000000
S 1 1.00
3.73055298 1.0000000
S 1 1.00
1.30537183 -1.0000000
S 1 1.00
0.57526211 -1.0000000
S 1 1.00
0.09130417 1.0000000
S 1 1.00
0.1449157056D-01 0.1000000000D+01
P 8 1.00
95327.94464442 0.0017806
23151.68666186 0.0047580
7785.65075279 0.0139775
3039.25814975 0.0407412
1275.88223519 0.1055265
562.43080140 0.2507861
258.84910182 0.3290167
123.59611279 0.2534130
P 2 1.00
57.80788549 -0.5598871
28.79176417 -0.4401128
P 2 1.00
13.57656210 -0.3907772
6.69693852 -0.6092227
P 1 1.00
3.12860673 -1.0000000
P 1 1.00
1.46462249 -1.0000000
P 1 1.00
0.61968237 -1.0000000
P 1 1.00
0.14460690 1.0000000
P 1 1.00
0.04548824 1.0000000
P 1 1.00
0.1430899894D-01 0.1000000000D+01
D 5 1.00
2367.71542651 0.0046096
704.30641731 0.0267623
265.30648249 0.1355166
111.47641752 0.3013715
49.44433796 0.5317399
D 2 1.00
22.38607791 -0.3455099
9.86278185 -0.6544900
D 1 1.00
4.29990124 -1.0000000
D 1 1.00
1.47755883 1.0000000
D 1 1.00
0.47524369 1.0000000
F 4 1.00
97.45744581 0.0501089
31.22845398 0.2234449
11.24054962 0.4035748
3.84791715 0.3228713
F 1 1.00
2.80126685 1.0000000
F 1 1.00
1.09746674 1.0000000
G 1 1.00
2.17993105 1.0000000
****
-Pb 0
S 9 1.00
21771065.51950591 0.0022690
3314692.69700329 0.0065960
782260.74091573 0.0136444
238756.24332241 0.0263601
88227.00914734 0.0427489
36141.98313968 0.0809646
14913.44037770 0.1482681
6146.90667106 0.2734616
2598.85857309 0.4056868
S 2 1.00
1145.69738307 -0.7207933
528.09374310 -0.2792066
S 2 1.00
219.01318308 0.6774081
103.19509756 0.3225918
S 2 1.00
42.25015027 0.5714156
22.70585827 0.4285843
S 1 1.00
4.95044409 1.0000000
S 1 1.00
1.66126006 -1.0000000
S 1 1.00
0.80205253 -1.0000000
S 1 1.00
0.17296451 1.0000000
S 1 1.00
0.06732578 1.0000000
S 1 1.00
0.2620630471D-01 0.1000000000D+01
P 8 1.00
84855.75919164 0.0020795
20607.24963104 0.0056693
6866.36815008 0.0171691
2639.65710411 0.0509201
1095.84250225 0.1307035
482.15700258 0.2863004
223.25010191 0.3188697
107.69702447 0.1882879
P 2 1.00
51.73886615 0.7242719
25.98917543 0.2757280
P 2 1.00
12.18512352 0.5084505
5.99798869 0.4915494
P 1 1.00
2.58728296 -1.0000000
P 1 1.00
1.26826306 -1.0000000
P 1 1.00
0.57160352 -1.0000000
P 1 1.00
0.16784845 1.0000000
P 1 1.00
0.05692539 1.0000000
P 1 1.00
0.1930610635D-01 0.1000000000D+01
D 5 1.00
1978.53162922 0.0062524
592.01370008 0.0378236
224.82666252 0.1643473
95.46094682 0.3431804
42.85057688 0.4483962
D 2 1.00
19.11623630 -0.4208605
8.54946093 -0.5791394
D 1 1.00
3.72076345 1.0000000
D 1 1.00
1.42450971 1.0000000
D 1 1.00
0.48810134 1.0000000
F 4 1.00
100.19354576 0.0520089
32.23866424 0.2288577
11.67796574 0.4057856
4.04234172 0.3133476
F 1 1.00
2.92224668 1.0000000
F 1 1.00
1.16692468 1.0000000
G 1 1.00
2.30045679 1.0000000
****
-Bi 0
S 9 1.00
32032470.76750181 0.0020430
4879021.78563383 0.0064976
1144830.32674656 0.0136575
343013.69481361 0.0260653
123755.38152973 0.0446138
51048.43660292 0.0746309
21821.63612772 0.1386232
9140.65922819 0.2584622
3812.19410962 0.4354061
S 2 1.00
1619.61715332 0.6244156
702.59392690 0.3755843
S 2 1.00
253.18396750 -0.5566255
119.85903957 -0.4433744
S 2 1.00
51.47519708 0.3490148
26.79908623 0.6509851
S 1 1.00
5.71060869 1.0000000
S 1 1.00
1.81529541 -1.0000000
S 1 1.00
0.93322731 -1.0000000
S 1 1.00
0.19918994 1.0000000
S 1 1.00
0.08026019 1.0000000
S 1 1.00
0.3233947507D-01 0.1000000000D+01
P 8 1.00
89755.83696882 0.0020878
21775.08258785 0.0056204
7253.79798412 0.0168821
2797.20334319 0.0492634
1166.54599139 0.1255834
515.17579902 0.2778056
239.05967907 0.3201647
115.48881516 0.2025920
P 2 1.00
55.17898389 -0.6851087
27.69287252 -0.3148912
P 2 1.00
12.97967618 -0.4834206
6.41693003 -0.5165793
P 1 1.00
2.81042444 1.0000000
P 1 1.00
1.39192933 1.0000000
P 1 1.00
0.63667827 -1.0000000
P 1 1.00
0.20016204 1.0000000
P 1 1.00
0.07042780 1.0000000
P 1 1.00
0.2478029807D-01 0.1000000000D+01
D 5 1.00
2100.81841850 0.0060282
628.68428346 0.0360312
238.87553887 0.1593709
101.53864777 0.3359876
45.65801593 0.4625820
D 2 1.00
20.54641861 -0.4049497
9.24623454 -0.5950502
D 1 1.00
4.08163946 1.0000000
D 1 1.00
1.57399423 1.0000000
D 1 1.00
0.55279838 1.0000000
F 4 1.00
104.89381294 0.0515103
33.83371393 0.2282761
12.30935665 0.4082316
4.29514894 0.3119818
F 1 1.00
3.05206068 1.0000000
F 1 1.00
1.24782674 1.0000000
G 1 1.00
2.36824529 1.0000000
****

Initial command:
/home/saeed/g16/l1.exe "/home/saeed/g16/scratch/Gau-29684.inp" -scrdir="/home/saeed/g16/scratch/"
Entering Link 1 = /home/saeed/g16/l1.exe PID= 29686.

Copyright (c) 1988-2021, Gaussian, Inc. All Rights Reserved.

This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

Cite this work as:
Gaussian 16, Revision C.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.

******************************************
Gaussian 16: ES64L-G16RevC.02 7-Dec-2021
20-Sep-2026
******************************************
%chk=saeed.chk
%nprocshared=8
Will use up to 8 processors via shared memory.
%mem=40GB
----------------------------------------------------------------------
# opt=modredundant gen nosymm int=(dkh,superfine) m062x scf=(incore,ve
rytight)
----------------------------------------------------------------------

Warning: this job cannot use analytic gradients
and so will do many energy evaluations.

1/18=120,26=5,29=20000,38=1,172=1/1,14;
2/12=2,15=1,17=6,18=5,29=3,40=1/2;
3/5=7,11=2,25=1,30=1,74=-55,75=-7,91=4/1,2,3;
4//1;
5/5=3,17=3,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
1/26=5/14(2);
2/15=1,29=3/2;
99//99;
2/15=1,29=3/2;
3/5=7,6=1,11=2,25=1,30=1,74=-55,75=-7,82=7,91=4/1,2,3;
4/5=5,16=3,69=1/1;
5/5=3,17=3,38=5/2;
1/26=5/14(-4);
2/15=1,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Pb
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
F 1 B4 2 A3 3 D2 0
C 1 B5 2 A4 3 D3 0
O 6 B6 1 A5 2 D4 0
Variables:
B1 1.52865
B2 1.52867
B3 1.52867
B4 1.75884
B5 6.
B6 1.43
A1 113.988
A2 113.98815
A3 104.45246
A4 75.55271
A5 179.9892
D1 133.24659
D2 -113.37656
D3 66.62105
D4 -143.86166

Add virtual bond connecting atoms C6 and H2 Dist= 1.10D+01.
Add virtual bond connecting atoms C6 and H3 Dist= 1.10D+01.
Add virtual bond connecting atoms C6 and H4 Dist= 1.10D+01.
The following ModRedundant input section has been read:
B 1 6 S 45 -0.100

----------------------------
! Current Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5287 estimate D2E/DX2 !
! R2 R(1,3) 1.5287 estimate D2E/DX2 !
! R3 R(1,4) 1.5287 estimate D2E/DX2 !
! R4 R(1,5) 1.7588 estimate D2E/DX2 !
! R5 R(1,6) 6.0 Scan !
! R6 R(2,6) 5.8104 estimate D2E/DX2 !
! R7 R(3,6) 5.8101 estimate D2E/DX2 !
! R8 R(4,6) 5.8102 estimate D2E/DX2 !
! R9 R(6,7) 1.43 estimate D2E/DX2 !
! A1 A(2,1,3) 113.988 estimate D2E/DX2 !
! A2 A(2,1,4) 113.9882 estimate D2E/DX2 !
! A3 A(2,1,5) 104.4525 estimate D2E/DX2 !
! A4 A(3,1,4) 113.9927 estimate D2E/DX2 !
! A5 A(3,1,5) 104.4519 estimate D2E/DX2 !
! A6 A(4,1,5) 104.4521 estimate D2E/DX2 !
! A7 A(1,2,6) 89.6872 estimate D2E/DX2 !
! A8 A(1,3,6) 89.6963 estimate D2E/DX2 !
! A9 A(1,4,6) 89.6925 estimate D2E/DX2 !
! A10 A(2,6,3) 25.493 estimate D2E/DX2 !
! A11 A(2,6,4) 25.4928 estimate D2E/DX2 !
! A12 A(3,6,4) 25.4941 estimate D2E/DX2 !
! A13 L(2,6,7,3,-1) 190.7229 estimate D2E/DX2 !
! A14 L(3,6,7,4,-1) 190.735 estimate D2E/DX2 !
! A15 L(4,6,7,3,-1) 190.724 estimate D2E/DX2 !
! A16 L(2,6,7,3,-2) 149.1768 estimate D2E/DX2 !
! A17 L(3,6,7,4,-2) 149.1213 estimate D2E/DX2 !
! A18 L(4,6,7,3,-2) 210.8537 estimate D2E/DX2 !
! D1 D(3,1,2,6) -66.6211 estimate D2E/DX2 !
! D2 D(4,1,2,6) 66.6255 estimate D2E/DX2 !
! D3 D(5,1,2,6) -179.9976 estimate D2E/DX2 !
! D4 D(2,1,3,6) 66.6266 estimate D2E/DX2 !
! D5 D(4,1,3,6) -66.6179 estimate D2E/DX2 !
! D6 D(5,1,3,6) -179.9966 estimate D2E/DX2 !
! D7 D(2,1,4,6) -66.6288 estimate D2E/DX2 !
! D8 D(3,1,4,6) 66.6156 estimate D2E/DX2 !
! D9 D(5,1,4,6) 179.9942 estimate D2E/DX2 !
! D10 D(1,2,6,3) 30.8406 estimate D2E/DX2 !
! D11 D(1,2,6,4) -30.8414 estimate D2E/DX2 !
! D12 D(1,3,6,2) -30.8403 estimate D2E/DX2 !
! D13 D(1,3,6,4) 30.8366 estimate D2E/DX2 !
! D14 D(1,4,6,2) 30.8411 estimate D2E/DX2 !
! D15 D(1,4,6,3) -30.8366 estimate D2E/DX2 !
--------------------------------------------------------------------------------

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS

************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

Error termination via Lnk1e in /home/saeed/g16/l114.exe at Sun Sep 20 14:45:02 2026.
Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.4 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1

If possible, please write an ORCA6.1.1 input file for this scan task using X2C Hamiltonian and X2C-TZVPPall basis set.

Many thanks in advance.

Sincerely,
Saeed

sobereva · 2026-09-20 23:06:09

When a relativistic Hamiltonian (like DKH in the present case), there is no analytical gradient but only numerical gradient in Gaussian, in this case you need to explicitly specify internal coordinate(s) to be optimized. For example, in the following case, only A1 will be optimized.

...
 O              
 H                  1   0.76533395
 H                  1   0.76533395    2  A1

A1=80.0

Without analytical gradients, optimization task is quite time-consuming even for a medium-sized system at DFT level. So, without special reasons, I strongly do not recommend performing optimization with DKH in Gaussian. For geometry optimization purposes, commonly using a relativistic pseudopotential with a proper basis set is fully adequate.

saeed_E · Yesterday 03:48:37

Dear Tian,
Thank you very much.

Sincerely,
Saeed

Multiwfn forum

#1 2026-09-20 11:19:28

The G16 C.02 input files is not ran

#2 2026-09-20 23:06:09

Re: The G16 C.02 input files is not ran

#3 Yesterday 03:48:37

Re: The G16 C.02 input files is not ran

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