-
Notifications
You must be signed in to change notification settings - Fork 10
/
Copy pathECPDATA
2389 lines (2384 loc) · 50.7 KB
/
ECPDATA
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
*
K:aV5Z-PP
# ccRepo_30_08_2019,ECP10MDF,MEFIT,MCDHF+Breit
*
NCORE = 10 LMAX = 4
g
0.0 2 1.0
s-g
91.144930956 2 6.882798725
p-g
9.674728404 2 4.726860935
20.569141945 2 4.845267086
d-g
-2.542646076 2 8.707542696
-3.464046663 2 8.310839526
-2.542646076 2 8.707542696
-3.464046663 2 8.310839526
f-g
-16.555281537 2 13.939669153
-36.621153100 2 16.629551418
*
*
BR:aV5Z-PP
# ccRepo_30_08_2019,ECP10MDF,MEFIT,MCDHF+Breit
*
NCORE = 10 LMAX = 4
g
0.000000 2 1.000000
s-g
49.962834 2 70.024257
370.014205 2 31.178412
10.241439 2 7.156593
p-g
99.112244 2 46.773471
198.253046 2 46.184120
28.261740 2 21.713858
56.623366 2 20.941792
d-g
-18.605853 2 50.698839
-27.923280 2 50.644764
-0.379693 2 15.447509
-0.780583 2 15.500259
0.035968 2 2.800391
0.094397 2 1.077480
f-g
-1.091269 2 14.465606
-2.887691 2 21.234065
*
*
RB:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-12.3169000 2 3.8431140
s-f
89.5001980 2 5.0365510
0.4937610 2 1.9708490
12.3169000 2 3.8431140
p-f
58.5689740 2 4.2583410
0.4317910 2 1.4707090
12.3169000 2 3.8431140
d-f
26.2248980 2 3.0231270
0.9628390 2 0.6503830
12.3169000 2 3.8431140
*
*
SR:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-15.8059920 2 4.6339750
s-f
135.4794300 2 7.4000740
17.5344630 2 3.6063790
15.8059920 2 4.6339750
p-f
88.3597090 2 6.4848680
15.3943720 2 3.2880530
15.8059920 2 4.6339750
d-f
29.8889870 2 4.6228410
6.6594140 2 2.2469040
15.8059920 2 4.6339750
*
*
Y:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-19.12219811 2 6.5842120
-2.43637543 2 3.2921060
s-f
135.15384412 2 7.4880494
15.55244130 2 3.7440247
19.12219811 2 6.5842120
2.43637543 2 3.2921060
p-f
87.78499167 2 6.4453772
11.56406599 2 3.2226886
19.12219811 2 6.5842120
2.43637543 2 3.2921060
d-f
29.70100072 2 4.6584472
5.53996847 2 2.3292236
19.12219811 2 6.5842120
2.43637543 2 3.2921060
*
*
ZR:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-21.09377605 2 7.5400000
-3.08069427 2 3.7700000
s-f
150.26759106 2 8.2000000
18.97621650 2 4.0897278
21.09377605 2 7.5400000
3.08069427 2 3.7700000
p-f
99.62212372 2 7.1100000
14.16873329 2 3.5967980
21.09377605 2 7.5400000
3.08069427 2 3.7700000
d-f
35.04512355 2 5.3500000
6.11125948 2 2.4918215
21.09377605 2 7.5400000
3.08069427 2 3.7700000
*
*
NB:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-22.92954996 2 8.4900000
-3.66630986 2 4.2500000
s-f
165.17914349 2 8.9000000
21.99297437 2 4.4300000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
p-f
111.79441445 2 7.7700000
16.63348326 2 3.9600000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
d-f
38.11224880 2 6.0500000
8.03916727 2 2.8400000
22.92954996 2 8.4900000
3.66630986 2 4.2500000
*
*
MO:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-24.80517707 2 9.4500000
-4.15378155 2 4.7200000
s-f
180.10310850 2 9.7145938
24.99722791 2 4.6805004
24.80517707 2 9.4500000
4.15378155 2 4.7200000
p-f
123.77275231 2 8.1421366
19.53022800 2 4.6259863
24.80517707 2 9.4500000
4.15378155 2 4.7200000
d-f
48.37502229 2 6.6184148
8.89205274 2 3.2487516
24.80517707 2 9.4500000
4.15378155 2 4.7200000
*
*
TC:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-26.56244747 2 10.4000000
-4.58568054 2 5.2000000
s-f
195.15916591 2 10.4223462
28.09260333 2 5.0365160
26.56244747 2 10.4000000
4.58568054 2 5.2000000
p-f
135.28456622 2 8.9504494
21.80650430 2 4.8544394
26.56244747 2 10.4000000
4.58568054 2 5.2000000
d-f
54.32972942 2 6.9456968
11.15506795 2 3.9705849
26.56244747 2 10.4000000
4.58568054 2 5.2000000
*
*
RU:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-28.34061627 2 11.3600000
-4.94462923 2 5.6800000
s-f
209.82297122 2 11.1052693
30.65472642 2 5.4147454
28.34061627 2 11.3600000
4.94462923 2 5.6800000
p-f
146.33618228 2 9.7712707
24.12787723 2 5.0739908
28.34061627 2 11.3600000
4.94462923 2 5.6800000
d-f
67.51589667 2 7.6714231
9.87010415 2 4.1365647
28.34061627 2 11.3600000
4.94462923 2 5.6800000
*
*
RH:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-30.09345572 2 12.3100000
-5.21848192 2 6.1600000
s-f
225.34775353 2 11.7200000
32.82318898 2 5.8200000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
p-f
158.70941159 2 10.4200000
26.44410049 2 5.4500000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
d-f
62.75862572 2 8.8200000
10.97871947 2 3.8700000
30.09345572 2 12.3100000
5.21848192 2 6.1600000
*
*
PD:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-31.92955431 2 13.2700000
-5.39821694 2 6.6300000
s-f
240.22904033 2 12.4300000
35.17194347 2 6.1707594
31.92955431 2 13.2700000
5.39821694 2 6.6300000
p-f
170.41727605 2 11.0800000
28.47213287 2 5.8295541
31.92955431 2 13.2700000
5.39821694 2 6.6300000
d-f
69.01384488 2 9.5100000
11.75086158 2 4.1397811
31.92955431 2 13.2700000
5.39821694 2 6.6300000
*
*
AG:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-33.68992012 2 14.2200000
-5.53112021 2 7.1100000
s-f
255.13936452 2 13.1300000
36.86612154 2 6.5100000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
p-f
182.18186871 2 11.7400000
30.35775148 2 6.2000000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
d-f
73.71926087 2 10.2100000
12.50211712 2 4.3800000
33.68992012 2 14.2200000
5.53112021 2 7.1100000
*
*
CD:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-35.47662555 2 15.1847957
-5.61767685 2 7.5923978
s-f
270.00948324 2 13.8358689
38.76730798 2 6.8572704
35.47662555 2 15.1847957
5.61767685 2 7.5923978
p-f
193.82962939 2 12.4049710
31.89652523 2 6.5677995
35.47662555 2 15.1847957
5.61767685 2 7.5923978
d-f
79.19364700 2 10.8969253
13.23082674 2 4.6411649
35.47662555 2 15.1847957
5.61767685 2 7.5923978
*
*
IN:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-13.72807800 2 12.53905600
-18.20686600 2 12.55256100
s-f
281.12235000 2 15.39282200
61.90147000 2 8.05586400
13.72807800 2 12.53905600
18.20686600 2 12.55256100
p-f
67.46215400 2 13.92867200
134.94925000 2 13.34723400
14.74614000 2 7.61413200
29.63926200 2 7.31836500
13.72807800 2 12.53905600
18.20686600 2 12.55256100
d-f
35.49325400 2 14.03471500
53.17877300 2 14.51161600
9.17728100 2 5.55055000
12.39241000 2 5.05941500
13.72807800 2 12.53905600
18.20686600 2 12.55256100
*
*
SN:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-12.57633300 2 12.28234800
-16.59594400 2 12.27215000
s-f
279.98868200 2 17.42041400
62.37781000 2 7.63115500
12.57633300 2 12.28234800
16.59594400 2 12.27215000
p-f
66.16252300 2 16.13102400
132.17439600 2 15.62807700
16.33941700 2 7.32560800
32.48895900 2 6.94251900
12.57633300 2 12.28234800
16.59594400 2 12.27215000
d-f
36.38744100 2 15.51497600
54.50784100 2 15.18816000
8.69682300 2 5.45602400
12.84020800 2 5.36310500
12.57633300 2 12.28234800
16.59594400 2 12.27215000
*
*
SB:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-15.36680100 2 14.44497800
-20.29613800 2 14.44929500
s-f
281.07158100 2 16.33086500
61.71660400 2 8.55654200
15.36680100 2 14.44497800
20.29613800 2 14.44929500
p-f
67.45738000 2 14.47033700
134.93350300 2 13.81619400
14.71634400 2 8.42492400
29.51851200 2 8.09272800
15.36680100 2 14.44497800
20.29613800 2 14.44929500
d-f
35.44781500 2 14.88633100
53.14346600 2 15.14631900
9.17922300 2 5.90826700
13.24025300 2 5.59432200
15.36680100 2 14.44497800
20.29613800 2 14.44929500
*
*
TE:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-15.74545000 2 15.20616800
-20.74244800 2 15.20170200
s-f
281.04584300 2 16.81447300
61.62065600 2 8.79352600
15.74545000 2 15.20616800
20.74244800 2 15.20170200
p-f
67.44946400 2 14.87780100
134.90430400 2 14.26973100
14.68954700 2 8.72443500
29.41506300 2 8.29151500
15.74545000 2 15.20616800
20.74244800 2 15.20170200
d-f
35.43205700 2 15.20500800
53.13568700 2 15.22584800
9.06980200 2 6.07176900
13.12230400 2 5.80476000
15.74545000 2 15.20616800
20.74244800 2 15.20170200
*
*
I:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-21.84204000 2 19.45860900
-28.46819100 2 19.34926000
-0.24371300 2 4.82376700
-0.32080400 2 4.88431500
s-f
49.99429300 2 40.01583500
281.02531700 2 17.42974700
61.57332600 2 9.00548400
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
p-f
67.44284100 2 15.35546600
134.88113700 2 14.97183300
14.67505100 2 8.96016400
29.37566600 2 8.25909600
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
d-f
35.43952900 2 15.06890800
53.17605700 2 14.55532200
9.06719500 2 6.71864700
13.20693700 2 6.45639300
0.08933500 2 1.19177900
0.05238000 2 1.29115700
21.84204000 2 19.45860900
28.46819100 2 19.34926000
0.24371300 2 4.82376700
0.32080400 2 4.88431500
*
*
XE:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 3
f
-23.08929500 2 20.88155700
-30.07447500 2 20.78344300
-0.28822700 2 5.25338900
-0.38692400 2 5.36118800
s-f
49.99796200 2 40.00518400
281.01330300 2 17.81221400
61.53825500 2 9.30415000
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
p-f
67.43914200 2 15.70177200
134.87471100 2 15.25860800
14.66330000 2 9.29218400
29.35473000 2 8.55900300
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
d-f
35.43690800 2 15.18560000
53.19577200 2 14.28450000
9.04623200 2 7.12188900
13.22368100 2 6.99196300
0.08485300 2 0.62394600
0.04415500 2 0.64728400
23.08929500 2 20.88155700
30.07447500 2 20.78344300
0.28822700 2 5.25338900
0.38692400 2 5.36118800
*
*
CS:def2-TZVPP
# def2-TZVPP
*
NCORE = 46 LMAX = 3
f
-28.8843090 2 3.1232690
s-f
84.5477300 2 4.0797500
16.6541730 2 2.4174060
28.8843090 2 3.1232690
p-f
157.0490590 2 5.5140800
26.4233070 2 2.1603160
28.8843090 2 3.1232690
d-f
13.1727530 2 1.8074100
3.3428330 2 0.8581820
28.8843090 2 3.1232690
*
*
BA:def2-TZVPP
# def2-TZVPP
*
NCORE = 46 LMAX = 3
f
-33.4731740 2 3.5894650
s-f
427.8458160 2 9.5269860
204.4175300 2 4.4875100
33.4731740 2 3.5894650
p-f
293.6058640 2 8.3159300
294.1933160 2 4.2922170
33.4731740 2 3.5894650
d-f
112.5504020 2 5.9161080
181.7826210 2 2.8748420
33.4731740 2 3.5894650
*
*
LA:def2-TZVPP
# def2-TZVPP
*
NCORE = 46 LMAX = 3
f
-36.0100160 2 4.0286000
s-f
91.9321770 2 3.3099000
-3.7887640 2 1.6550000
36.0100160 2 4.0286000
p-f
63.7594860 2 2.8368000
-0.6479580 2 1.4184000
36.0100160 2 4.0286000
d-f
36.1161730 2 2.0213000
0.2191140 2 1.0107000
36.0100160 2 4.0286000
*
*
CE:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
580.08345700 2 20.13782900
p-h
310.30283300 2 15.99848200
d-h
167.81394400 2 14.97418700
f-h
-49.39022900 2 23.40245500
g-h
-21.33187900 2 16.57055300
*
*
PR:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
577.57312200 2 20.76627800
p-h
295.78584600 2 16.07844800
d-h
150.86705500 2 14.70508900
f-h
-48.73676600 2 23.37896900
g-h
-22.32948800 2 17.44713800
*
*
ND:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
574.37098000 2 21.35226700
p-h
280.94644000 2 16.11926500
d-h
138.67062700 2 14.49410300
f-h
-47.52266800 2 23.18386000
g-h
-23.34458700 2 18.34417400
*
*
PM:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
575.39574900 2 21.94286500
p-h
281.70451400 2 16.55516100
d-h
123.52473700 2 13.96030800
f-h
-50.74151100 2 24.03354600
g-h
-24.37251000 2 19.26024500
*
*
SM:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
572.98533200 2 22.34447100
p-h
272.35914500 2 16.69459000
d-h
115.29390000 2 13.72770500
f-h
-51.10839200 2 24.05909200
g-h
-25.42188500 2 20.19724900
*
*
EU:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
607.65933100 2 23.47138400
p-h
264.38547600 2 16.77247900
d-h
115.38137500 2 13.98134300
f-h
-49.40079400 2 23.96288800
g-h
-26.74827300 2 21.23245800
*
*
GD:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
637.20086900 2 24.60215100
p-h
261.68960100 2 16.88925000
d-h
106.85653300 2 13.64335800
f-h
-50.68359000 2 24.12691700
g-h
-27.57963000 2 22.13188700
*
*
TB:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
668.59715500 2 24.95295600
p-h
266.98047500 2 17.61089900
d-h
97.50659600 2 12.97600900
f-h
-52.17575700 2 24.24886900
g-h
-28.69426800 2 23.13067200
*
*
DY:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
705.67122100 2 26.42958600
p-h
254.86698900 2 17.31703400
d-h
95.04518700 2 12.91359900
f-h
-54.57409300 2 24.90787800
g-h
-29.82827700 2 24.14875300
*
*
HO:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
755.70313600 2 28.39725700
p-h
253.55199800 2 17.43863300
d-h
89.63567700 2 12.43421200
f-h
-55.48203600 2 25.38701000
g-h
-30.99112500 2 25.18850100
*
*
ER:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
800.95287600 2 29.79859200
p-h
262.01986900 2 18.11423700
d-h
80.17055200 2 11.36958700
f-h
-42.33628500 2 21.82123300
g-h
-32.18527800 2 26.25073500
*
*
TM:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
845.51074300 2 31.14412200
p-h
258.58523900 2 18.09235300
d-h
80.72905900 2 11.46915900
f-h
-48.70126600 2 23.60554400
g-h
-33.39549600 2 27.32978100
*
*
YB:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
891.01377700 2 32.42448400
p-h
264.03695300 2 18.65623200
d-h
73.92391900 2 10.49022200
f-h
-39.59217300 2 20.77418300
g-h
-34.63863800 2 28.43102800
*
*
LU:def2-TZVPP
# def2-TZVPP
*
NCORE = 28 LMAX = 5
h
0.00000000 2 1.00000000
s-h
989.99558400 2 35.16209700
p-h
278.86565200 2 19.46440200
d-h
71.00917800 2 10.00686500
f-h
-47.40589000 2 23.51793200
g-h
-35.55714600 2 29.41223800
*
*
HF:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
10.04672251 2 1.78576984
s-f
1499.28471073 2 14.76995900
40.28210136 2 7.38497940
-10.04672251 2 1.78576984
p-f
397.73300533 2 9.84948950
19.31640586 2 4.92474450
-10.04672251 2 1.78576984
d-f
101.32980526 2 6.09675640
5.87343821 2 3.04837820
-10.04672251 2 1.78576984
*
*
TA:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
12.01796094 2 2.01788111
s-f
1345.88064703 2 14.54640770
36.76680620 2 7.27320380
-12.01796094 2 2.01788111
p-f
378.42530145 2 9.93556529
22.29309086 2 4.96778243
-12.01796094 2 2.01788111
d-f
104.88395571 2 6.34737691
8.75584805 2 3.17368846
-12.01796094 2 2.01788111
*
*
W:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
14.15257947 2 2.25888846
s-f
1192.39588226 2 14.32285640
32.52293315 2 7.16142810
-14.15257947 2 2.25888846
p-f
359.03196711 2 10.02164110
24.03038019 2 5.01082040
-14.15257947 2 2.25888846
d-f
108.30134897 2 6.59799743
10.98252827 2 3.29899871
-14.15257947 2 2.25888846
*
*
RE:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
16.44985227 2 2.50865059
s-f
1038.95157226 2 14.09930510
29.56173830 2 7.04965250
-16.44985227 2 2.50865059
p-f
339.54350965 2 10.10771690
24.91369646 2 5.05385830
-16.44985227 2 2.50865059
d-f
111.69965275 2 6.84861794
12.62432927 2 3.42430897
-16.44985227 2 2.50865059
*
*
OS:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
18.90945701 2 2.76707510
s-f
885.40571914 2 13.87575390
25.96704014 2 6.93787690
-18.90945701 2 2.76707510
p-f
320.08390185 2 10.19379260
26.14876493 2 5.09689620
-18.90945701 2 2.76707510
d-f
115.04484313 2 7.09923846
13.62257457 2 3.54961923
-18.90945701 2 2.76707510
*
*
IR:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
21.53103107 2 3.03407192
s-f
732.26919978 2 13.65220260
26.48472087 2 6.82610130
-21.53103107 2 3.03407192
p-f
299.48947357 2 10.27986840
26.46623354 2 5.13993410
-21.53103107 2 3.03407192
d-f
124.45759451 2 7.34985897
14.03599518 2 3.67492949
-21.53103107 2 3.03407192
*
*
PT:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
24.31437573 2 3.30956857
s-f
579.22386092 2 13.42865130
29.66949062 2 6.71432560
-24.31437573 2 3.30956857
p-f
280.86077422 2 10.36594420
26.74538204 2 5.18297210
-24.31437573 2 3.30956857
d-f
120.39644429 2 7.60047949
15.81092058 2 3.80023974
-24.31437573 2 3.30956857
*
*
AU:def2-TZVPP
# def2-TZVPP
*
NCORE = 60 LMAX = 3
f
30.49008890 2 4.78982000
5.17107381 2 2.39491000
s-f
426.84667920 2 13.20510000
37.00708285 2 6.60255000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
p-f
261.19958038 2 10.45202000
26.96249604 2 5.22601000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
d-f
124.79066561 2 7.85110000
16.30072573 2 3.92555000
-30.49008890 2 4.78982000
-5.17107381 2 2.39491000
*
*
HG:def2-TZVPP
# def2-TZVPP