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My very dear friend, Tian,
I am infinitely grateful for your detailed explanations and comments. However, it appears that the template I wrote has solved this problem, and this template can be used as a standard template for all NICS-type calculations and the scan in question. The user only needs to correctly enter the geometric specifications of their desired compound and the coordinates of the ring center for X and Y. Of course, I may be mistaken and may not have properly evaluated all aspects of the work and calculations. If that is the case, and if my view has a scientific flaw, please guide me as always with your highly valuable and precise comments.
With utmost respect and devotion,
Saeed
Dear Tian,
Your very valuable and informative comment is deeply appreciated.
Would it be possible for the Python code that has been developed to be incorporated as a module into a future release of Multiwfn, so that NICS calculations could be carried out conveniently and automatically within Multiwfn?
Sincerely,
Saeed
Dear friends,
Since this topic seems to have attracted some interest, please allow me to share the following additional information regarding the basis set employed in NMR calculations:
For the calculation of nuclear magnetic shielding tensors, the pcSseg-3 basis set was employed. This choice is consistent with the recommendations provided in the ORCA 6.1.1 manual, which advocates the use of basis sets incorporating tight Gaussian exponents, such as the purpose-designed pcSseg-n family, for NMR calculations. These property-optimized basis sets are specifically tailored to improve the description of nuclear magnetic shielding constants. The suitability of pcSseg-3 is further illustrated by its explicit use in the official ORCA NMR tutorial for shielding calculations. Furthermore, this basis set is available for elements up to krypton (Kr), thereby encompassing selenium.
Refs:
Jensen, F. Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. Journal of Chemical Theory and Computation 2015, 11 (1), 132–138. DOI: 10.1021/ct5009526
ORCA 6.1.1 Manual, Sections 2.7 and 5.21.1–5.21.3].
Dear Tian,
I hope this message finds you in excellent health and spirits.
As I regularly visit the Multiwfn homepage and check its forum, I happened to come across this post quite by chance.
Some time ago, I prepared a detailed tutorial explaining how to perform a scan with ORCA 6.1.1 to calculate NICS\(_{zz}\) values above a planar aromatic ring. I also included a simple Python script designed to be run once the ORCA calculations are complete. The user simply needs to provide the full path to the ORCA output (.log) file. The script automatically reads the log file, extracts all the NICS\(_{zz}\) values, saves the results in a text file, and generates a two-dimensional plot of NICS\(_{zz}\) as a function of the distance from the ring center, identifying and reporting both the position and the value of the minimum.
The ORCA input file, named NICS_SCAN.inp, can serve as a reusable template for future calculations. The user only needs to insert the fully optimized Cartesian coordinates of the system of interest and appropriately adjust the scan parameters.
A comprehensive, step-by-step manual is also provided in the Manual subfolder.
I would be truly delighted if you could review these materials and confirm their scientific accuracy and methodological validity. Your expert opinion would be greatly appreciated, as it would help ensure that the person who kindly shared this post, along with other members of the community, can confidently benefit from these files.
Thank you very much for your time and consideration.
With my warmest regards and deepest respect,
Saeed
Dear Tian,
Thank you very much.
Sincerely,
Saeed
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
Dear Tian,
The attached file includes the final and seemingly reasonable and scientific justification for the observed low negative imaginary frequency for TlF3...CA complex. Such a justification is based on the PES scan exactly along the negative normal mode using Gview.
I would be highly grateful if you kindly have a look and let me know your opinion.
Sincerely,
Saeed
Dear Tian,
I would like to report a reproducible problem that we have encountered in ORCA 6.1.1 and would be very grateful for your advice.
Our study concerns a series of Lewis acid–base complexes formed between Group 13 Lewis acids and the nitrogen atom of a six-membered nitrogen-containing ring (CA). The systems under investigation are
• BF₃–CA
• AlF₃–CA
• GaF₃–CA
• InF₃–CA
• TlF₃–CA
where "CA" denotes the nitrogen-containing six-membered ring used throughout our study.
The final goal of this project is to calculate adiabatic electron affinities for these complexes. Therefore, diffuse basis functions are essential for obtaining reliable energies of both the neutral and anionic species.
To construct the augmented basis, we did not use arbitrary diffuse exponents. Instead, we generated the additional diffuse functions using the even-tempered procedure, and only one additional diffuse S shell and one additional diffuse P shell were added to each element. The same augmentation strategy was applied consistently to all atoms.
The computational protocol was as follows:
1. The lowest-energy conformer was first located using the xTB GOAT conformer search.
2. The lowest-energy conformer obtained from GOAT was then fully optimized using ORCA.
3. Vibrational frequency calculations were subsequently performed.
This protocol works perfectly for BF₃–CA, AlF₃–CA, GaF₃–CA, and InF₃–CA.
However, the TlF₃–CA complex behaves differently.
When the additional diffuse functions are included, geometry optimization converges normally, but the subsequent frequency calculation always produces a single low-frequency imaginary mode (approximately −20 to −30 cm⁻¹).
If the additional diffuse functions are completely removed, the imaginary frequency disappears and the optimized structure becomes a true minimum.
Unfortunately, removing the diffuse functions is not an acceptable solution for our project because the final objective is the calculation of adiabatic electron affinities, where diffuse functions are required.
During the past several days we have carefully investigated this problem and tested many different approaches.
The following attempts were performed:
• Performing a full TightOpt + Freq calculation.
• Performing geometry optimization and frequency calculation as two completely separate jobs.
• Starting from the optimized geometry written in the final XYZ file.
• Using analytical Hessians during optimization.
• Recalculating the Hessian repeatedly during optimization.
• Increasing the maximum optimization iterations.
• Using tighter SCF convergence.
• Enforcing SCF convergence (ConvForced true).
• Using DEFGRID3 integration grids.
• Carefully checking SCF convergence and optimization convergence.
• Repeating the calculations from scratch.
• Verifying that the optimized geometry is reproducible.
In addition, we carefully investigated whether the imaginary frequency originated from an unfavorable initial geometry.
We manually displaced the structure several times along the imaginary mode, generated modified geometries, reoptimized these structures, and repeated the frequency calculations. We also introduced several reasonable structural perturbations and repeated the complete optimization procedure.
Nevertheless, after every optimization the same low-frequency imaginary mode reappeared.
Therefore, the problem does not appear to originate from an unfortunate starting geometry or from being trapped in an obvious local minimum.
At present, this behavior appears to be specific to the TlF₃–CA complex, since all other Lewis acid complexes in the series behave normally under exactly the same computational protocol.
Because the issue only appears when diffuse functions are added to the Tl-containing system, we are wondering whether this could be related to one or more of the following:
• the treatment of very diffuse basis functions on heavy elements,
• the X2C relativistic Hamiltonian,
• Hessian construction,
• numerical integration,
• optimization algorithms,
• or another aspect of ORCA's implementation.
For your convenience, we have attached a ZIP archive containing all relevant files, including:
• input files,
• output files,
• optimized geometries,
• Hessian files,
• GBW files,
• and any other files that may help reproduce and investigate the problem.
If this behavior is expected, we would greatly appreciate an explanation.
If it is not expected, we would be grateful if you could indicate whether this may represent a numerical issue or an implementation issue in ORCA.
Finally, if there is any ORCA-specific solution to this problem—such as using additional keywords, SCF options, geometry optimization settings, Hessian-related options, integration grid settings, or any other input blocks recommended by the ORCA developers—we would greatly appreciate it if you could provide a complete working ORCA 6.1.1 input file (not just isolated keyword suggestions).
Since this computational protocol will be applied consistently to the entire series of Lewis acid complexes (BF₃, AlF₃, GaF₃, InF₃, and TlF₃), we would prefer to use an input that follows the officially recommended ORCA methodology for such systems. If any modification of our current input is advisable, please rewrite the entire input file accordingly.
Thank you very much for your time and your assistance.
We look forward to your advice.
Kind regards,
Saeed
Dear Tian,
Thank you very much.
Sincerely yours,
Saeed
Dear Tian,
You have a very nice and important code, namely, "http://sobereva.com/soft/adddiffuse.zip" to add diffuse functions over shells.
The important question is that:
Can this code be used for the "all-electron" basis sets, particularly optimized for relativistic Hamiltonian but have no diffuse functions in their own definition?
Moreover, it seems adding diffuse functions just for S and P shells is quite enough for geometry optimization, accurate energies, and accurate wavefunctions for AIMAll analysis. Indeed, adding diffuse functions over P,D,F,G,.... shells has no very effective impacts. Do you agree?
Sincerely,
Saeed
Dear Tian,
When ECP basis sets are included in a given reaction, the WFX file generated by Gaussian includes the EDF, but this file cannot be read correctly by AILALL. Indeed, there is a huge difference between the SCF energy of Gaussian and the sum of IQA atomic energies. Evidently, AILALL cannot truly recognize core density. Please help me to resolve this problem.
Sincerely,
Saeed
Dear Tian,
Thank you very much. Indeed, Multiwfn uses the same formula to compute electrostatic potential, whether using relativistic or non-relativistic wafefunction. The relativistic effects are directly mirrored in the corresponding wavefunction, and Multiwfn uses these effects indirectly. Correct?
Sincerely,
Saeed
Dear Tian,
If possible, please let me ask a question:
Suppose one has performed a relativistic calculation using X2c with ORCA and then generates a wfn or wfx file. Can these wavefunctions be supported by Multiwfn for main function 12 to compute V_s,max and V_s,min while these wavefunctions include relativistic effects?
Sincerely yours,
Saeed
Dear Tian,
Thank you very much.
Saeed
NOO means natural orbital occupancies.
You so kindly mentioned:
Also you can use the MDCI code in ORCA to obtain CCSD unrelaxed density (or density corresponding to CCD with orbital optimization) to yield NOO, the efficiency is much higher than the AUTOCI-CCSD while the accuracy is not much poorer than the CCSD relaxed density. Alternatively, using Gaussian to yield CCSD relaxed density, it is not quite expensive for your system.
Could you please let me know what should be the ORCA input file for my system exactly? In addition, the orca.jason.conf should be created. Please also let me know what should be its contents to be used in Multiwfn (1000--->98).
Sincerely,
Saeed
Dear Tian,
Do you have any suggestions in place of the AUTO-CI CCSD (relaxed density) for large systems? I need accurate natural orbital occupancies (NOO) calculations. If so, what should be the content of the "orca.jsaon.conf" text file?
Sincerely,
Saeed
Dear Tian,
Here is the complete report I sent for ORCA developers:
Dear ORCA Development Team,
I am reporting a reproducible issue observed in ORCA 6.1.1 during AutoCI-CCSD calculations involving relaxed density matrix evaluation.
The calculation proceeds normally through all standard electronic structure steps. The Self-Consistent Field (SCF) procedure converges without any issues. Following SCF convergence, the CCSD correlation treatment completes successfully and converges in a standard number of iterations. The coupled-cluster amplitudes converge smoothly, and the T1 diagnostic and singles norms indicate a stable wavefunction. No convergence anomalies are observed during the CCSD step.
After completion of CCSD and Lambda equation iterations, the calculation enters the density matrix evaluation phase labeled “Unrelaxed density matrices.” In this stage, the 1-particle reduced density matrix (1RDM) is successfully generated and completes normally.
Immediately after completion of the 1RDM step, the program proceeds to construct the 2-particle reduced density matrix (2RDM). At this stage, the calculation stops progressing. No error message, warning, segmentation fault, or termination is produced. The process remains active but unresponsive. CPU utilization drops to near zero and remains idle indefinitely. No further output is generated, and the calculation does not proceed beyond this point.
This behavior is fully reproducible for a medium-sized molecular system containing 15 atoms (C, N, H elements) using the cc-pVTZ basis set and TightSCF convergence criteria. The same computational setup works correctly for smaller benchmark systems (e.g., formaldehyde), where both 1RDM and 2RDM constructions complete successfully.
Input summary
! AutoCI-CCSD cc-pVTZ TightSCF
%maxcore 6000
%pal
nprocs 1
end
%autoci
density relaxed
end
xyz 0 1
[15-atom C/N/H molecular geometry as specified in the input]
System and software environment
Operating System: Ubuntu 22.04 LTS (64-bit)
CPU: Intel Core i9-9900K (8 cores / 8 threads, 3.6 GHz base frequency)
RAM: 64 GB DDR4
Swap: 2 GB (not utilized during calculation)
Storage: SSD with sufficient free space (>400 GB available)
ORCA version: 6.1.1 (x86_64 Linux build)
Parallelization: single MPI process (nprocs = 1)
OpenMPI version: 4.1.8 (bundled with ORCA distribution)
Observed behavior summary
SCF converges normally
CCSD converges normally
Lambda equations converge normally
1RDM generation completes successfully
2RDM construction does not complete
No error message or program termination is produced
CPU usage drops to near zero during the stalled phase
Process remains alive but no further progress is observed
CCSD diagnostic information
Number of amplitudes: ~12,258,429
T1 diagnostic: ~0.0103
Singles norm: stable and within expected range for convergence
Comparison system
For smaller molecular systems (e.g., formaldehyde), using the same computational settings:
AutoCI-CCSD(T)
cc-pVTZ basis
TightSCF
relaxed density enabled
the calculation completes successfully, including both 1RDM and 2RDM construction.
Request
I would appreciate clarification on the following points:
Whether this behavior in the 2RDM construction step is expected for systems of this size in AutoCI-CCSD.
Whether there are known limitations or stability issues in ORCA 6.1.1 regarding relaxed density evaluation for CCSD-level AutoCI calculations.
Whether any recommended modifications exist for reliable 2RDM generation under these conditions.
If required, I can provide the full output file, wavefunction files, or additional reduced test cases for further debugging.
Kind regards
Saeed
*****************************
Input:
! autoci-CCSD cc-pvtz verytightSCF
%maxcore 6000
%pal nprocs 2 end
%autoci density relaxed end
* xyz 0 1
H 0.20768700 -0.90797900 1.29604000
N 0.52654400 -1.41377700 0.47420400
C 1.30728600 -0.65001100 -0.26006500
H 1.88515900 -1.15220100 -1.03219800
C 1.24958900 0.74748700 -0.27522300
H 1.78539200 1.28142600 -1.04890200
C 0.27339900 1.39415300 0.46004600
H 0.00896400 1.03823400 1.44549200
H 0.12795300 2.45865600 0.32864900
C -1.45985900 -0.79156900 -0.20342700
H -1.90469700 -1.33283900 0.61917500
H -1.29711600 -1.36771000 -1.09953400
C -1.52528800 0.58976700 -0.24888000
H -1.46932500 1.08793500 -1.20535000
H -2.10589900 1.10752000 0.50279500
*
////////////////////////////////////
Output:
Program Version 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
================================================================================
INPUT FILE
================================================================================
NAME = TS.inp
| 1> ! autoci-CCSD cc-pvtz verytightSCF
| 2> %maxcore 6000
| 3> %pal nprocs 2 end
| 4>
| 5> %autoci density relaxed end
| 6> * xyz 0 1
| 7> H 0.20768700 -0.90797900 1.29604000
| 8> N 0.52654400 -1.41377700 0.47420400
| 9> C 1.30728600 -0.65001100 -0.26006500
| 10> H 1.88515900 -1.15220100 -1.03219800
| 11> C 1.24958900 0.74748700 -0.27522300
| 12> H 1.78539200 1.28142600 -1.04890200
| 13> C 0.27339900 1.39415300 0.46004600
| 14> H 0.00896400 1.03823400 1.44549200
| 15> H 0.12795300 2.45865600 0.32864900
| 16> C -1.45985900 -0.79156900 -0.20342700
| 17> H -1.90469700 -1.33283900 0.61917500
| 18> H -1.29711600 -1.36771000 -1.09953400
| 19> C -1.52528800 0.58976700 -0.24888000
| 20> H -1.46932500 1.08793500 -1.20535000
| 21> H -2.10589900 1.10752000 0.50279500
| 22> *
| 23>
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
H 0.207687 -0.907979 1.296040
N 0.526544 -1.413777 0.474204
C 1.307286 -0.650011 -0.260065
H 1.885159 -1.152201 -1.032198
C 1.249589 0.747487 -0.275223
H 1.785392 1.281426 -1.048902
C 0.273399 1.394153 0.460046
H 0.008964 1.038234 1.445492
H 0.127953 2.458656 0.328649
C -1.459859 -0.791569 -0.203427
H -1.904697 -1.332839 0.619175
H -1.297116 -1.367710 -1.099534
C -1.525288 0.589767 -0.248880
H -1.469325 1.087935 -1.205350
H -2.105899 1.107520 0.502795
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 H 1.0000 0 1.008 0.392472 -1.715832 2.449161
1 N 7.0000 0 14.007 0.995024 -2.671651 0.896116
2 C 6.0000 0 12.011 2.470413 -1.228343 -0.491452
3 H 1.0000 0 1.008 3.562434 -2.177344 -1.950572
4 C 6.0000 0 12.011 2.361381 1.412546 -0.520096
5 H 1.0000 0 1.008 3.373902 2.421544 -1.982138
6 C 6.0000 0 12.011 0.516649 2.634567 0.869361
7 H 1.0000 0 1.008 0.016940 1.961978 2.731584
8 H 1.0000 0 1.008 0.241796 4.646186 0.621057
9 C 6.0000 0 12.011 -2.758734 -1.495849 -0.384421
10 H 1.0000 0 1.008 -3.599356 -2.518701 1.170071
11 H 1.0000 0 1.008 -2.451194 -2.584597 -2.077818
12 C 6.0000 0 12.011 -2.882377 1.114498 -0.470315
13 H 1.0000 0 1.008 -2.776622 2.055899 -2.277781
14 H 1.0000 0 1.008 -3.979572 2.092909 0.950145
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
H 0 0 0 0.000000000000 0.00000000 0.00000000
N 1 0 0 1.016324659815 0.00000000 0.00000000
C 2 1 0 1.316072770663 110.39302500 0.00000000
H 3 2 1 1.087346021245 116.32326142 166.31673059
C 3 2 1 1.398770663396 124.15164827 333.97223671
H 5 3 2 1.082014281593 118.70770431 192.20705179
C 5 3 2 1.382658429988 119.38210789 356.22901065
H 7 5 3 1.080605396388 120.24348212 40.07991911
H 7 5 3 1.082398423656 119.35906866 189.57022796
C 2 1 3 2.189091922655 79.87311622 261.31174990
H 10 2 1 1.080522146718 89.74382808 300.27287786
H 10 2 1 1.077697309721 88.18981282 184.94806052
C 10 2 1 1.383631480614 109.68433646 62.64610414
H 13 10 2 1.079878731383 119.15663616 103.65843729
H 13 10 2 1.081754412034 118.71045321 252.65682706
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
H 0 0 0 0.000000000000 0.00000000 0.00000000
N 1 0 0 1.920575270202 0.00000000 0.00000000
C 2 1 0 2.487017108864 110.39302500 0.00000000
H 3 2 1 2.054786192963 116.32326142 166.31673059
C 3 2 1 2.643293477982 124.15164827 333.97223671
H 5 3 2 2.044710665202 118.70770431 192.20705179
C 5 3 2 2.612845769435 119.38210789 356.22901065
H 7 5 3 2.042048258010 120.24348212 40.07991911
H 7 5 3 2.045436588499 119.35906866 189.57022796
C 2 1 3 4.136784215797 79.87311622 261.31174990
H 10 2 1 2.041890938934 89.74382808 300.27287786
H 10 2 1 2.036552770636 88.18981282 184.94806052
C 10 2 1 2.614684568632 109.68433646 62.64610414
H 13 10 2 2.040675060160 119.15663616 103.65843729
H 13 10 2 2.044219582905 118.71045321 252.65682706
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
Group 2 Type N : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
Group 3 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
Atom 0H basis set group => 1
Atom 1N basis set group => 2
Atom 2C basis set group => 3
Atom 3H basis set group => 1
Atom 4C basis set group => 3
Atom 5H basis set group => 1
Atom 6C basis set group => 3
Atom 7H basis set group => 1
Atom 8H basis set group => 1
Atom 9C basis set group => 3
Atom 10H basis set group => 1
Atom 11H basis set group => 1
Atom 12C basis set group => 3
Atom 13H basis set group => 1
Atom 14H basis set group => 1
************************************************************
* Program running with 2 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
------------------------------------------------------------------------------
------------------------------------------------------------------------------
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 15
Number of basis functions ... 342
Number of shells ... 150
Maximum angular momentum ... 3
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... PARTIAL GENERAL contraction
Prescreening option ... SCHWARTZ
Thresh ... 1.000e-12
Tcut ... 1.000e-14
Tpresel ... 1.000e-14
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... NOT available
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 150
Save PGC pre-screening integrals ... done ( 0.0 sec) Dimension = 150
Calculate PGC overlap integrals ... done ( 0.0 sec) Dimension = 114
Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 114
Shell pair information
Shell pair cut-off parameter TPreSel ... 1.0e-14
Total number of shell pairs ... 11325
Shell pairs after pre-screening ... 9995
Total number of primitive shell pairs ... 16335
Primitive shell pairs kept ... 13119
la=0 lb=0: 2957 shell pairs
la=1 lb=0: 2869 shell pairs
la=1 lb=1: 653 shell pairs
la=2 lb=0: 1658 shell pairs
la=2 lb=1: 745 shell pairs
la=2 lb=2: 229 shell pairs
la=3 lb=0: 521 shell pairs
la=3 lb=1: 216 shell pairs
la=3 lb=2: 126 shell pairs
la=3 lb=3: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 342 fit in memory
:Max Core in MB = 6000.00
MB in use = 13.23
MB left = 5986.77
MB needed = 1.79
Data fit in memory = YES
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 229.664485242383 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.191e-04
Time for diagonalization ... 0.009 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.012 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-12
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 65029
Total number of batches ... 1024
Average number of points per batch ... 63
Average number of grid points per atom ... 4335
---------------------
SHARK GRID GENERATION
---------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-12
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Steep s-basis detected: some atoms will have their radial
grid points doubled.
Total number of grid points ... 101443
Total number of batches ... 1592
Average number of points per batch ... 63
Average number of grid points per atom ... 6763
Grids setup in 1.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 42.8 MB
************************************************************
* Program running with 2 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... TS
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 46
Basis Dimension Dim .... 306
Nuclear Repulsion ENuc .... 229.6644852424 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 2.000e-06
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-12 Eh
Primitive CutOff TCut .... 1.000e-14 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-09 Eh
1-El. energy change .... 1.000e-06 Eh
Orbital Gradient TolG .... 2.000e-06
Orbital Rotation angle TolX .... 2.000e-06
DIIS Error TolErr .... 1.000e-08
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (TS.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 23.0 MB
************************************************************
* Program running with 2 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -248.6486219115701886 0.00e+00 1.35e-03 3.54e-02 2.53e-01 0.700 10.9
2 -248.7570213303691560 -1.08e-01 1.11e-03 2.93e-02 1.56e-01 0.700 9.9
***Turning on AO-DIIS***
3 -248.8229855655734184 -6.60e-02 6.16e-04 1.52e-02 9.96e-02 0.700 11.3
4 -248.8650921346115581 -4.21e-02 1.37e-03 3.61e-02 7.06e-02 0.000 11.1
5 -248.9592095554006903 -9.41e-02 1.73e-04 4.55e-03 5.46e-03 0.000 11.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -248.9595551390129060 -3.46e-04 1.15e-04 3.36e-03 2.93e-03 10.1
*** Restarting incremental Fock matrix formation ***
7 -248.9596487018749542 -9.36e-05 7.38e-05 1.76e-03 1.08e-03 10.9
8 -248.9596846348235601 -3.59e-05 9.75e-05 2.11e-03 7.07e-04 9.1
9 -248.9597029313588621 -1.83e-05 2.30e-05 6.34e-04 1.15e-04 9.1
10 -248.9597046694169933 -1.74e-06 1.84e-05 4.47e-04 1.17e-04 8.3
11 -248.9597052095345191 -5.40e-07 2.54e-06 4.68e-05 3.31e-05 8.2
12 -248.9597052503118277 -4.08e-08 1.10e-06 2.70e-05 1.51e-05 7.5
13 -248.9597052587562587 -8.44e-09 3.77e-07 8.32e-06 2.96e-06 7.1
14 -248.9597052596621154 -9.06e-10 1.04e-07 2.06e-06 1.00e-06 6.6
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (TS.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -248.95970525973283 Eh -6774.53799 eV
Components:
Nuclear Repulsion : 229.66448524238277 Eh 6249.48836 eV
Electronic Energy : -478.62419050211560 Eh -13024.02635 eV
One Electron Energy: -790.87809535754729 Eh -21520.88708 eV
Two Electron Energy: 312.25390485543170 Eh 8496.86072 eV
Virial components:
Potential Energy : -497.66775460409889 Eh -13542.22808 eV
Kinetic Energy : 248.70804934436606 Eh 6767.69009 eV
Virial Ratio : 2.00101185271659
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.0586e-10 Tolerance : 1.0000e-09
Last MAX-Density change ... 2.0571e-06 Tolerance : 1.0000e-08
Last RMS-Density change ... 1.0391e-07 Tolerance : 1.0000e-09
Last DIIS Error ... 2.9309e-03 Tolerance : 1.0000e-08
Last Orbital Gradient ... 1.0045e-06 Tolerance : 2.0000e-06
Last Orbital Rotation ... 1.4286e-06 Tolerance : 2.0000e-06
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -15.547049 -423.0567
1 2.0000 -11.261424 -306.4389
2 2.0000 -11.254184 -306.2419
3 2.0000 -11.249026 -306.1016
4 2.0000 -11.230133 -305.5875
5 2.0000 -11.216618 -305.2197
6 2.0000 -1.198207 -32.6049
7 2.0000 -1.051297 -28.6073
8 2.0000 -1.024480 -27.8775
9 2.0000 -0.885755 -24.1026
10 2.0000 -0.810586 -22.0572
11 2.0000 -0.741222 -20.1697
12 2.0000 -0.678779 -18.4705
13 2.0000 -0.653189 -17.7742
14 2.0000 -0.619023 -16.8445
15 2.0000 -0.581466 -15.8225
16 2.0000 -0.551885 -15.0176
17 2.0000 -0.540631 -14.7113
18 2.0000 -0.510630 -13.8949
19 2.0000 -0.501189 -13.6380
20 2.0000 -0.422415 -11.4945
21 2.0000 -0.353737 -9.6257
22 2.0000 -0.302216 -8.2237
23 0.0000 0.090270 2.4564
24 0.0000 0.140409 3.8207
25 0.0000 0.143800 3.9130
26 0.0000 0.156744 4.2652
27 0.0000 0.177905 4.8410
28 0.0000 0.194409 5.2901
29 0.0000 0.197475 5.3736
30 0.0000 0.208272 5.6674
31 0.0000 0.224624 6.1123
32 0.0000 0.240937 6.5562
33 0.0000 0.256679 6.9846
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 H : 0.148507
1 N : -0.337967
2 C : -0.059003
3 H : 0.152279
4 C : -0.187530
5 H : 0.164504
6 C : -0.232739
7 H : 0.139539
8 H : 0.152014
9 C : -0.236819
10 H : 0.158702
11 H : 0.168514
12 C : -0.324793
13 H : 0.149021
14 H : 0.145769
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 H s : 0.785559 s : 0.785559
pz : 0.018209 p : 0.061385
px : 0.020562
py : 0.022615
dz2 : 0.001032 d : 0.004548
dxz : 0.000914
dyz : 0.001513
dx2y2 : 0.000655
dxy : 0.000434
1 N s : 3.570598 s : 3.570598
pz : 1.070911 p : 3.712000
px : 1.075012
py : 1.566077
dz2 : 0.007668 d : 0.052408
dxz : 0.007039
dyz : 0.015632
dx2y2 : 0.009447
dxy : 0.012622
f0 : 0.000235 f : 0.002960
f+1 : 0.000402
f-1 : 0.000517
f+2 : 0.000371
f-2 : 0.000766
f+3 : 0.000255
f-3 : 0.000413
2 C s : 3.246379 s : 3.246379
pz : 0.940766 p : 2.660284
px : 0.848510
py : 0.871009
dz2 : 0.023306 d : 0.139657
dxz : 0.016874
dyz : 0.039383
dx2y2 : 0.026969
dxy : 0.033125
f0 : 0.001088 f : 0.012683
f+1 : 0.001408
f-1 : 0.001581
f+2 : 0.002458
f-2 : 0.001751
f+3 : 0.002357
f-3 : 0.002040
3 H s : 0.823392 s : 0.823392
pz : 0.007178 p : 0.021993
px : 0.006563
py : 0.008252
dz2 : 0.000595 d : 0.002336
dxz : 0.000465
dyz : 0.000484
dx2y2 : 0.000434
dxy : 0.000357
4 C s : 3.211802 s : 3.211802
pz : 1.021474 p : 2.881515
px : 0.966872
py : 0.893169
dz2 : 0.012928 d : 0.084685
dxz : 0.012735
dyz : 0.023377
dx2y2 : 0.018010
dxy : 0.017635
f0 : 0.000747 f : 0.009527
f+1 : 0.001250
f-1 : 0.001054
f+2 : 0.001774
f-2 : 0.001312
f+3 : 0.001738
f-3 : 0.001653
5 H s : 0.808110 s : 0.808110
pz : 0.009030 p : 0.025058
px : 0.008697
py : 0.007331
dz2 : 0.000664 d : 0.002328
dxz : 0.000437
dyz : 0.000436
dx2y2 : 0.000480
dxy : 0.000312
6 C s : 3.290471 s : 3.290471
pz : 0.967747 p : 2.833472
px : 0.856236
py : 1.009488
dz2 : 0.030703 d : 0.102332
dxz : 0.014453
dyz : 0.010975
dx2y2 : 0.032022
dxy : 0.014178
f0 : 0.000626 f : 0.006464
f+1 : 0.001027
f-1 : 0.001068
f+2 : 0.000892
f-2 : 0.000874
f+3 : 0.000820
f-3 : 0.001157
7 H s : 0.828504 s : 0.828504
pz : 0.010530 p : 0.029592
px : 0.010209
py : 0.008852
dz2 : 0.000682 d : 0.002365
dxz : 0.000779
dyz : 0.000649
dx2y2 : 0.000182
dxy : 0.000073
8 H s : 0.820020 s : 0.820020
pz : 0.007346 p : 0.025850
px : 0.007768
py : 0.010736
dz2 : 0.000214 d : 0.002116
dxz : 0.000033
dyz : 0.000646
dx2y2 : 0.000560
dxy : 0.000663
9 C s : 3.290661 s : 3.290661
pz : 1.049039 p : 2.836277
px : 0.858355
py : 0.928884
dz2 : 0.014267 d : 0.103367
dxz : 0.008633
dyz : 0.039368
dx2y2 : 0.014974
dxy : 0.026124
f0 : 0.000525 f : 0.006513
f+1 : 0.000408
f-1 : 0.001538
f+2 : 0.000990
f-2 : 0.000427
f+3 : 0.001702
f-3 : 0.000924
10 H s : 0.812981 s : 0.812981
pz : 0.009457 p : 0.026188
px : 0.008733
py : 0.007997
dz2 : 0.000562 d : 0.002129
dxz : 0.000409
dyz : 0.000503
dx2y2 : 0.000371
dxy : 0.000284
11 H s : 0.803054 s : 0.803054
pz : 0.009157 p : 0.026234
px : 0.008796
py : 0.008282
dz2 : 0.000730 d : 0.002198
dxz : 0.000375
dyz : 0.000564
dx2y2 : 0.000285
dxy : 0.000243
12 C s : 3.267271 s : 3.267271
pz : 1.036816 p : 2.959717
px : 0.996985
py : 0.925915
dz2 : 0.014376 d : 0.091704
dxz : 0.009622
dyz : 0.034258
dx2y2 : 0.012280
dxy : 0.021169
f0 : 0.000667 f : 0.006102
f+1 : 0.000365
f-1 : 0.001387
f+2 : 0.000893
f-2 : 0.000390
f+3 : 0.001408
f-3 : 0.000992
13 H s : 0.821942 s : 0.821942
pz : 0.008898 p : 0.026724
px : 0.009922
py : 0.007905
dz2 : 0.000740 d : 0.002313
dxz : 0.000550
dyz : 0.000585
dx2y2 : 0.000248
dxy : 0.000190
14 H s : 0.824468 s : 0.824468
pz : 0.008580 p : 0.027471
px : 0.011123
py : 0.007768
dz2 : 0.000530 d : 0.002292
dxz : 0.000425
dyz : 0.000468
dx2y2 : 0.000573
dxy : 0.000296
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 H : -0.135627
1 N : 0.238651
2 C : -0.120243
3 H : -0.034162
4 C : -0.045669
5 H : -0.036170
6 C : 0.146483
7 H : -0.034790
8 H : -0.028751
9 C : 0.138417
10 H : -0.037364
11 H : -0.039126
12 C : 0.071690
13 H : -0.042821
14 H : -0.040518
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 H s : 0.785992 s : 0.785992
pz : 0.100533 p : 0.289095
px : 0.074675
py : 0.113886
dz2 : 0.017163 d : 0.060541
dxz : 0.013244
dyz : 0.017142
dx2y2 : 0.007910
dxy : 0.005082
1 N s : 3.037431 s : 3.037431
pz : 1.083269 p : 3.554787
px : 1.019297
py : 1.452222
dz2 : 0.032683 d : 0.156624
dxz : 0.030188
dyz : 0.038176
dx2y2 : 0.028805
dxy : 0.026772
f0 : 0.001090 f : 0.012507
f+1 : 0.001321
f-1 : 0.002401
f+2 : 0.002093
f-2 : 0.002171
f+3 : 0.001682
f-3 : 0.001748
2 C s : 2.720746 s : 2.720746
pz : 0.895887 p : 2.763315
px : 0.848609
py : 1.018819
dz2 : 0.085245 d : 0.568882
dxz : 0.068625
dyz : 0.149165
dx2y2 : 0.122780
dxy : 0.143066
f0 : 0.006996 f : 0.067300
f+1 : 0.007509
f-1 : 0.007939
f+2 : 0.012123
f-2 : 0.008066
f+3 : 0.015713
f-3 : 0.008953
3 H s : 0.860470 s : 0.860470
pz : 0.060228 p : 0.147081
px : 0.045472
py : 0.041381
dz2 : 0.006690 d : 0.026612
dxz : 0.006002
dyz : 0.005769
dx2y2 : 0.004024
dxy : 0.004127
4 C s : 2.706453 s : 2.706453
pz : 0.954530 p : 2.891107
px : 0.935122
py : 1.001454
dz2 : 0.057093 d : 0.405668
dxz : 0.051821
dyz : 0.099740
dx2y2 : 0.095702
dxy : 0.101312
f0 : 0.004254 f : 0.042442
f+1 : 0.004798
f-1 : 0.004861
f+2 : 0.007094
f-2 : 0.004302
f+3 : 0.010526
f-3 : 0.006607
5 H s : 0.845685 s : 0.845685
pz : 0.066608 p : 0.162403
px : 0.050798
py : 0.044996
dz2 : 0.007694 d : 0.028082
dxz : 0.005749
dyz : 0.005997
dx2y2 : 0.004333
dxy : 0.004309
6 C s : 2.709795 s : 2.709795
pz : 0.951395 p : 2.750694
px : 0.834975
py : 0.964324
dz2 : 0.103662 d : 0.360769
dxz : 0.059597
dyz : 0.043416
dx2y2 : 0.098284
dxy : 0.055810
f0 : 0.002540 f : 0.032259
f+1 : 0.004904
f-1 : 0.004863
f+2 : 0.005105
f-2 : 0.004945
f+3 : 0.004576
f-3 : 0.005327
7 H s : 0.841740 s : 0.841740
pz : 0.072980 p : 0.164678
px : 0.045349
py : 0.046349
dz2 : 0.009583 d : 0.028371
dxz : 0.007720
dyz : 0.007967
dx2y2 : 0.002119
dxy : 0.000983
8 H s : 0.847015 s : 0.847015
pz : 0.038574 p : 0.154574
px : 0.037001
py : 0.078999
dz2 : 0.002879 d : 0.027163
dxz : 0.000213
dyz : 0.008636
dx2y2 : 0.007890
dxy : 0.007545
9 C s : 2.728441 s : 2.728441
pz : 0.977040 p : 2.764494
px : 0.761501
py : 1.025953
dz2 : 0.045704 d : 0.339259
dxz : 0.021070
dyz : 0.132764
dx2y2 : 0.061175
dxy : 0.078546
f0 : 0.003770 f : 0.029389
f+1 : 0.001838
f-1 : 0.005145
f+2 : 0.005449
f-2 : 0.001984
f+3 : 0.006888
f-3 : 0.004315
10 H s : 0.850093 s : 0.850093
pz : 0.063420 p : 0.159718
px : 0.049477
py : 0.046821
dz2 : 0.007563 d : 0.027553
dxz : 0.005766
dyz : 0.006835
dx2y2 : 0.003784
dxy : 0.003605
11 H s : 0.848830 s : 0.848830
pz : 0.070297 p : 0.162487
px : 0.043654
py : 0.048536
dz2 : 0.008911 d : 0.027809
dxz : 0.005463
dyz : 0.008216
dx2y2 : 0.002859
dxy : 0.002361
12 C s : 2.710584 s : 2.710584
pz : 0.977196 p : 2.858047
px : 0.871762
py : 1.009088
dz2 : 0.049485 d : 0.330111
dxz : 0.027163
dyz : 0.122394
dx2y2 : 0.059334
dxy : 0.071734
f0 : 0.004175 f : 0.029568
f+1 : 0.001430
f-1 : 0.005208
f+2 : 0.005444
f-2 : 0.002701
f+3 : 0.005719
f-3 : 0.004890
13 H s : 0.847827 s : 0.847827
pz : 0.073145 p : 0.166299
px : 0.047416
py : 0.045738
dz2 : 0.009499 d : 0.028695
dxz : 0.007073
dyz : 0.008126
dx2y2 : 0.002179
dxy : 0.001818
14 H s : 0.845839 s : 0.845839
pz : 0.058693 p : 0.165972
px : 0.060794
py : 0.046485
dz2 : 0.007179 d : 0.028707
dxz : 0.006119
dyz : 0.005804
dx2y2 : 0.005321
dxy : 0.004285
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 H 0.8515 1.0000 0.1485 1.0135 1.0135 0.0000
1 N 7.3380 7.0000 -0.3380 2.9927 2.9927 -0.0000
2 C 6.0590 6.0000 -0.0590 3.9619 3.9619 0.0000
3 H 0.8477 1.0000 0.1523 0.9769 0.9769 0.0000
4 C 6.1875 6.0000 -0.1875 3.6500 3.6500 0.0000
5 H 0.8355 1.0000 0.1645 0.9733 0.9733 0.0000
6 C 6.2327 6.0000 -0.2327 3.8897 3.8897 -0.0000
7 H 0.8605 1.0000 0.1395 0.9729 0.9729 -0.0000
8 H 0.8480 1.0000 0.1520 0.9730 0.9730 -0.0000
9 C 6.2368 6.0000 -0.2368 3.8328 3.8328 0.0000
10 H 0.8413 1.0000 0.1587 0.9751 0.9751 0.0000
11 H 0.8315 1.0000 0.1685 0.9724 0.9724 0.0000
12 C 6.3248 6.0000 -0.3248 3.7996 3.7996 0.0000
13 H 0.8510 1.0000 0.1490 0.9780 0.9780 0.0000
14 H 0.8542 1.0000 0.1458 0.9747 0.9747 0.0000
Mayer bond orders larger than 0.100000
B( 0-H , 1-N ) : 0.9824 B( 1-N , 2-C ) : 1.6160 B( 1-N , 9-C ) : 0.3250
B( 2-C , 3-H ) : 0.9840 B( 2-C , 4-C ) : 1.2712 B( 4-C , 5-H ) : 0.9611
B( 4-C , 6-C ) : 1.4153 B( 6-C , 7-H ) : 0.9636 B( 6-C , 8-H ) : 0.9731
B( 6-C , 12-C ) : 0.4171 B( 9-C , 10-H ) : 0.9718 B( 9-C , 11-H ) : 0.9700
B( 9-C , 12-C ) : 1.4374 B( 12-C , 13-H ) : 0.9674 B( 12-C , 14-H ) : 0.9674
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 17 sec
Total time .... 137.348 sec
Sum of individual times .... 131.395 sec ( 95.7%)
SCF preparation .... 0.072 sec ( 0.1%)
Fock matrix formation .... 130.974 sec ( 95.4%)
Startup .... 0.004 sec ( 0.0% of F)
Coulomb+Exchange Fock .... 136.884 sec (104.5% of F)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.039 sec ( 0.0%)
Total Energy calculation .... 0.015 sec ( 0.0%)
Population analysis .... 0.016 sec ( 0.0%)
Orbital Transformation .... 0.031 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.142 sec ( 0.1%)
SOSCF solution .... 0.104 sec ( 0.1%)
Finished LeanSCF after 137.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 27.4 MB
--------------------------------------------------------------------------------
ORCA-MATRIX DRIVEN AUTOCI
--------------------------------------------------------------------------------
---------------------------- Technical Information -----------------------------
Print Level ... 4
Maximum memory ... 6000 MB
Keep MO Integrals ... 0
Use MO Integrals from disk ... 0
Number of parallel MPI processes ... 2
MO Integrals transformation type ... 0 (Full Canonical)
Use general autoci evaluation module ... 0
------------------------------ Wavefunction Type -------------------------------
Correlation treatment ... CCSD
Frozen core treatment type ... 1
Reference Wavefunction: ... RHF
Internal orbitals: 6 ... 22
Virtual orbitals: 23 ... 305
---------------------------- Converger Information -----------------------------
Maximum number of iterations ... 50
Maximum depth of DIIS extrapolation ... 5
Convergence tolerance (max. residuum) ... 1.000e-06
Level shift for amplitude update ... 2.000e-01
Denominator for amplitude update ... Orbital Energies
Number of multiplicity blocks ... 1
... BLOCK 0: Mult = 1 Roots = 1
... Number of states to solve ... 1
---------------------------------- Properties ----------------------------------
1-body density matrix ... true
2-body density matrix ... true
Memory used before INT TRAFO: 2 MB
--------------- Full MO transformation and Fock matrix formation ---------------
Initializing the integral package ... done
--------------------------
CLOSED-SHELL FOCK OPERATOR
--------------------------
Recanonicalizing the internal orbitals
Recanonicalizing the virtual orbitals
Storing new orbitals
Formation of (pq|rs) ...
-------------------------
SHARK FULL TRANSFORMATION (Coulomb order)
-------------------------
Orbital Range Operator 0: 0- 305 to 0- 305 NBasis= 306
Preparing matrix containers ...
Transformed integrals for op=0,0 ... TS.MO14_op0.tmp
Now calling half transformation ...
-------------------------
SHARK HALF TRANSFORMATION
-------------------------
Number of basis functions ... 306
Number of operators ... 1
Operator 0: 0- 305
Integral generator used ... SHARK
Contraction scheme used ... GENERAL CONTRACTION
MaxCore in resort ... 6000 MB
Half transformed integrals for op= 0 ... TS.SHARK_MNPQ0.tmp
Resorted half transformed integrals ... TS.SHARK_PQMN0.tmp
Starting integral generation + half trafo...
Half trafo (general) done. Total time = 86.0 sec. integrals= 35.3 sec trafo= 50.0 sec
Starting integral resorting ... done (191.9 sec)
SHARK half integral transformation done. Total time =278.0 sec.
Completing integral transformation ... done (166.2 sec)
SHARK Full integral transformation done. Total time =446.6 sec.
ok ( 446.560 sec)
Sorting MO integrals ... ok ( 370.933 sec)
------------------------------- Entering solver --------------------------------
-----------------------
MP2 GUESS
-----------------------
Initial guess performed in 2.406 sec
E(0) ... -248.959705260 Eh
E(MP2) ... -1.079589028 Eh
E(TOT) ... -250.039294288 Eh
<T|T> ... 0.373124011
----------------------------- RHF CCSD Iterations ------------------------------
Number of amplitudes to optimize: 12258429
It. E(ECORR) Delta-E MaxResidual Time
1 -1.079589028 6.88338e-15 1.41731e-02 74.48
*** Turning on DIIS ***
2 -1.072508750 7.08028e-03 5.66082e-03 60.16
3 -1.099987224 -2.74785e-02 2.23710e-03 60.24
4 -1.105997592 -6.01037e-03 1.30624e-03 58.97
5 -1.107688847 -1.69125e-03 8.71179e-04 59.06
6 -1.108163337 -4.74490e-04 4.64592e-04 58.08
7 -1.108271375 -1.08038e-04 2.72311e-04 59.79
8 -1.108323988 -5.26133e-05 1.20846e-04 59.43
9 -1.108327366 -3.37733e-06 5.33287e-05 58.83
10 -1.108332865 -5.49896e-06 2.85703e-05 58.04
11 -1.108332330 5.34670e-07 1.81490e-05 58.77
12 -1.108333557 -1.22746e-06 1.12068e-05 59.96
13 -1.108334012 -4.54603e-07 6.37516e-06 59.10
14 -1.108334376 -3.63949e-07 2.82195e-06 59.31
15 -1.108334508 -1.31922e-07 1.05171e-06 61.81
16 -1.108334519 -1.10813e-08 4.08177e-07 57.26
-------------------- Calculation CONVERGED in 16 iterations --------------------
------------------------------- RHF CCSD Energy --------------------------------
E(0) ... -248.959705260
E(CORR) ... -1.108334519
E(TOT) ... -250.068039779
Singles Norm <S|S>**1/2 ... 0.076981958
T1 diagnostic ... 0.013202297
------------------ Largest amplitudes (non-orthogonal basis) -------------------
0 IJAB( 0): 22 -> 23 22 -> 23 : 0.059458123
1 IJAB( 0): 21 -> 23 21 -> 23 : 0.055241204
2 IJAB( 0): 22 -> 25 22 -> 25 : 0.036623947
3 IJAB( 0): 22 -> 23 22 -> 25 : 0.031121968
4 IJAB( 0): 22 -> 25 22 -> 23 : 0.031121968
5 IA(11): 21 -> 23 0 -> 0 : 0.024985793
6 IJAB( 0): 21 -> 24 21 -> 23 : 0.024249254
7 IJAB( 0): 21 -> 23 21 -> 24 : 0.024249254
8 IA(11): 22 -> 23 0 -> 0 : 0.024004505
9 IJAB( 0): 21 -> 24 21 -> 24 : 0.023359489
10 IJAB( 0): 22 -> 23 21 -> 23 : 0.022823285
11 IJAB( 0): 18 -> 23 18 -> 23 : 0.021853298
12 IJAB( 0): 22 -> 24 21 -> 23 : 0.018281053
13 IJAB( 0): 22 -> 23 21 -> 25 : 0.017375050
14 IJAB( 0): 21 -> 34 18 -> 23 : 0.017317575
15 IA(11): 22 -> 25 0 -> 0 : 0.017011073
16 IJAB( 0): 22 -> 34 18 -> 23 : 0.016161518
17 IJAB( 0): 22 -> 24 21 -> 25 : 0.015708261
18 IJAB( 0): 22 -> 25 22 -> 27 : 0.015548404
19 IJAB( 0): 22 -> 27 22 -> 25 : 0.015548404
-------------------------- RHF CCSD Lambda Iterations --------------------------
Pre-computing constant intermediates ... done ( 87.2 sec)
It. MaxResidual Time
1 4.52834e-03 184.31
*** Turning on DIIS ***
2 8.18451e-04 84.85
3 5.48249e-04 83.25
4 2.39184e-04 65.14
5 1.90956e-04 65.03
6 8.88677e-05 65.37
7 4.94908e-05 65.50
8 1.87923e-05 66.81
9 1.04927e-05 66.03
10 5.68730e-06 64.85
11 3.75083e-06 64.96
12 1.84981e-06 65.67
13 9.87749e-07 65.49
-------------------- Calculation CONVERGED in 13 iterations --------------------
Singles Norm <S|S>**1/2 ... 0.060222641
T1 diagnostic ... 0.010328098
------------------ Largest amplitudes (non-orthogonal basis) -------------------
0 IJAB( 0): 22 -> 23 22 -> 23 : 0.053751129
1 IJAB( 0): 21 -> 23 21 -> 23 : 0.050002136
2 IJAB( 0): 22 -> 25 22 -> 25 : 0.033943213
3 IJAB( 0): 22 -> 23 22 -> 25 : 0.028972619
4 IJAB( 0): 22 -> 25 22 -> 23 : 0.028972619
5 IJAB( 0): 21 -> 24 21 -> 23 : 0.022702104
6 IJAB( 0): 21 -> 23 21 -> 24 : 0.022702104
7 IJAB( 0): 21 -> 24 21 -> 24 : 0.021954885
8 IJAB( 0): 22 -> 23 21 -> 23 : 0.021774613
9 IJAB( 0): 18 -> 23 18 -> 23 : 0.019770580
10 IA(11): 22 -> 23 0 -> 0 : 0.017953011
11 IA(11): 21 -> 23 0 -> 0 : 0.017708765
12 IJAB( 0): 22 -> 24 21 -> 23 : 0.016827906
13 IJAB( 0): 21 -> 34 18 -> 23 : 0.016209657
14 IJAB( 0): 22 -> 23 21 -> 25 : 0.016107263
15 IJAB( 0): 22 -> 34 18 -> 23 : 0.015127390
16 IJAB( 0): 22 -> 24 21 -> 25 : 0.014878994
17 IA(11): 22 -> 25 0 -> 0 : 0.014448021
18 IJAB( 0): 22 -> 27 22 -> 25 : 0.014412737
19 IJAB( 0): 22 -> 25 22 -> 27 : 0.014412737
----------------------------------------------
Unrelaxed density matrices
----------------------------------------------
1RDM ... done ( 1.3 sec)
2RDM ...
Thank you very much.
I sent you an email requesting an SP calculation using ORCA 6.1.1. Please note that even using CCSD, this calculation cannot be completed on my PC. Could you please run this calculation using your very powerful system?
Sincerely,
Saeed
Dear Tian,
For some large system, the "! autoci-CCSD(T) cc-pvtz verytightSCF" encounters problem when trying to compute "T-correction". Can we use ! autoci-CCSD cc-pvtz verytightSCF" instead with Orca 6.1.1? The main purpose is only to compute natural orbital occupancies.
Sincerely,
Saeed
Thank you very much.
Saeed
Dear Tian,
In the Multiwfn manual, I found:
"Here I illustrate how to make Multiwfn able to analyze (relaxed) CCSD(T) wavefunction
produced by ORCA. The version of ORCA I currently use is 6.1. Below is an example input file
named H2CO.inp, which calculates H2CO at CCSD(T)/cc-pVTZ level using AUTOCI module.
! autoci-CCSD(T) cc-pVTZ verytightSCF"
Is it also possible to use autoci-DLPNO-CCSD(T)? Please suppose we performed a SP calculation on the DFT-optimized geometry (G16) using DLPNO-CCSD(T)-TightPNO to obtain a highly accurate energy and also a "T1 diagnostic" to ensure whether the system is really single-reference. It seems, in addition to T1 diagnostic", the orbital OCC must also be checked. Thus, the above procedure given in Multiwfn should be performed but, the SP is at DLPNO-CCSD(T)-TightPNO, not CCSD(T).
In advance, many thanks for your kind attention.
Sincerely,
Saeed
Thank you so much.
Saeed
Dear Tian,
Hi. If possible, please let me ask a challenging question that I could not find the solution in the manual of the newest version of Multiwfn.
Please consider a fully optimized TS composed of two interacting fragments A and B. Now, one wants to compute overlap between only occupied orbital of A and B. The main goal of such calculation is finding the Pauli repulsion between two interacting fragments. Could you please let me know how this goal should be achaived? Please do not refer me to the ETS-NOCV calculations since I insist to calculate Pauili repulsion through the mentioned strategy, if possible.
Sincerely yours,
Saeed
Dear Tian,
OK, and thank you very much.
Sincerely,
Saeed
Dear Tian,
Hello. I hope you are doing well, and please accept my best wishes for the New Year.
I would like to ask you a question regarding NBO. In some cases, NBO does not correctly identify the fragments of the system under study. For example, in a system where we clearly have three completely independent fragments, NBO sometimes recognizes only two fragments, or it fails to correctly assign atoms to their proper fragments. As a result, the subsequent analyses and calculations can become entirely unreliable.
If possible, I would greatly appreciate your guidance on how one can explicitly define the number of fragments and the atoms belonging to each fragment manually, at the stage of generating the .47 file using Gaussian16 C.02 and the "pop=nboread" keyword.
With my sincere thanks and best regards,
Saeed
Dear Tian,
We know that the Interacting quantum atom (IQA) could be used to perform energy decomposition analysis (EDA). AIMAll software is a suitable choice to perform IQA calculations. In the AIMAll output, the sum of V_nn(A,B), V_en(A,B), V_ne(A,B), and V_ee_Coulomb(A,B) is related to the stabilizing electrostatic interaction, while V_ee_XC(A,B) represents the stabilizing orbital interaction. Could you please let me know how the destabilizing Pauli repulsion should be evaluated using AIMAll output? In other words, which term among the AIMAll outputs should be attributed to the Pauli repulsion?
Best regards,
Saeed
Dear Tian,
I tried to download DOI: 10.1002/anie.202504895 and DOI: 10.1016/B978-0-12-821978-2.00076-3, but unfortunately, our university does not support these publishers.
Could you please send me a copy of these articles through my Email or RG?
In advance, please accept my deepest gratitude, and excuse me for burdening you with such a request.
Best regards,
Saeed
Your kind attention, together with introducing highly valuable references, is deeply appreciated.
Saeed
Dear Tian,
It is well known that, in the some case of molecular systems, QTAIM is not able to correctly show the bond path and BCP regarding an interaction between two sites. That is, while there is an interaction between atoms A and B, QTAIM analysis does not show corresponding bond path and BCP between A and B. On the other hand, in such cases, IGM is nicely able to provide corresponding spike regarding interaction between A and B, resolving the QTAIM drawback.
Please, if possible, introduce me a decisive and valuable reference for such cases so that I can cite that in my manuscript (while I am sure such references are present on my PC, I could not find them!).
Best regards,
Saeed
Dear Tian,
OK. Many thanks for your comments, and please excuse me for taking up your valuable time.
Cheers,
Saeed