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param_gfn0-xtb.txt
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param_gfn0-xtb.txt
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$info
level 0
name GFN0-xTB
doi 10.26434/chemrxiv.8326202.v1
$globpar
ks 2.0000000
kp 2.4868000
kd 2.2700000
kdiff 1.1241000
ens 0.6000000
enp -0.1000000
end -0.2000000
enscale4 4.0000000
ipeashift 1.7806900
srbshift 0.0537000
srbpre -0.0129000
srbexp 3.4847000
srbken 0.5097000
a1 0.8000000
a2 4.6000000
s8 2.8500000
s9 0.0000000
kexp 1.50000
kexplight 1.50000
renscale -0.0900000
$end
$pairpar
$end
$Z= 1 Fri Nov 30 20:58:37 CET 2018
ao=1s2s
lev= -11.9223639 -2.8061095
exp= 1.2209169 2.0165983
EN= 1.9200000
GAM= -0.3023159
KQAT2= 0.2473983
KCNS= 0.7116904
REPA= 2.1885472
REPB= 1.2455414
POLYS= -3.6355142
KQS= 0.2591008
XI= 1.2500000
KAPPA= 0.0248762
ALPG= 0.7490227
$end
$Z= 2 Tue Dec 4 13:01:57 CET 2018
ao=1s2p
lev= -20.9532631 -1.1297785
exp= 1.5824890 1.6000000
GAM= 0.7743046
KQAT2= -0.7787934
KCNS= -2.1046272
KCNP= -3.7377613
REPA= 2.2714498
REPB= 1.3440060
POLYS= -12.4694067
POLYP= 5.1200420
KQS= 0.0526662
KQP= -1.7836600
XI= 1.2912463
KAPPA= 0.1342276
ALPG= 0.4196569
$end
$Z= 3 Mon Dec 3 11:55:06 CET 2018
ao=2s2p
lev= -6.9971696 -3.2655741
exp= 0.5005719 0.4658228
GAM= 0.5303164
KQAT2= -2.0181966
KCNS= -0.0588643
KCNP= 0.1229940
REPA= 0.6634645
REPB= 1.1710492
POLYS= -9.1309270
POLYP= 26.4549941
KQS= 0.9636068
KQP= 0.1933068
XI= 0.8540050
KAPPA= 0.0103048
ALPG= 1.4256190
$end
$Z= 4 Mon Dec 3 15:58:52 CET 2018
ao=2s2p
lev= -9.8114460 -4.1691241
exp= 0.9078603 1.0039670
GAM= 0.2176474
KQAT2= 0.2010595
KCNS= 0.3659056
KCNP= -0.0543602
REPA= 0.9267640
REPB= 2.9064151
POLYS= -23.0556019
POLYP= 12.2940049
KQS= 0.8310555
KQP= 0.8910197
XI= 1.1723939
KAPPA= -0.0352374
ALPG= 2.0698743
$end
$Z= 5 Mon Dec 3 15:49:41 CET 2018
ao=2s2p
lev= -11.5274724 -7.1785553
exp= 1.7660778 1.6244411
GAM= 0.1956176
KQAT2= 0.5604651
KCNS= -3.0472261
KCNP= 0.0556489
REPA= 1.1164621
REPB= 4.4020866
POLYS= -13.0296301
POLYP= -3.8000846
KQS= 3.1865592
KQP= 0.9002623
XI= 1.1094487
KAPPA= -0.0980031
ALPG= 1.7358798
$end
$Z= 6 Fri Nov 30 20:58:37 CET 2018
ao=2s2p
lev= -15.7545853 -9.7975356
exp= 1.9915841 1.7845353
EN= 2.4800000
GAM= 0.0308461
KQAT2= 0.0908886
KCNS= -5.5477603
KCNP= 1.5631408
REPA= 1.2680750
REPB= 4.3101011
POLYS= -12.8096830
POLYP= -8.8232651
KQS= 0.1683176
KQP= 0.2988821
XI= 1.3860275
KAPPA= 0.0643920
ALPG= 1.8288757
$end
$Z= 7 Fri Nov 30 20:58:37 CET 2018
ao=2s2p
lev= -18.8417536 -11.5390772
exp= 2.3225221 2.0626548
EN= 2.9700000
GAM= 0.0559522
KQAT2= -0.0630602
KCNS= -0.2818725
KCNP= 0.6027542
REPA= 1.6211038
REPB= 4.5460146
POLYS= -12.6808155
POLYP= -8.8038076
KQS= 1.6770083
KQP= -0.2856884
XI= 1.5341534
KAPPA= 0.1053273
ALPG= 1.9346081
$end
$Z= 8 Fri Nov 30 20:58:37 CET 2018
ao=2s2p
lev= -17.9332316 -11.8400363
exp= 2.6718248 2.2239915
GAM= 0.0581228
KQAT2= -0.0504985
KCNS= -1.2537900
KCNP= -0.2934837
REPA= 2.1037547
REPB= 4.7850603
POLYS= -16.1325184
POLYP= -5.5108569
KQS= 0.5947188
KQP= 0.0916715
XI= 1.5378836
KAPPA= 0.1394809
ALPG= 1.6974795
$end
$Z= 9 Mon Dec 3 10:20:47 CET 2018
ao=2s2p
lev= -21.1766889 -12.0966829
exp= 2.6161081 2.4319703
EN= 3.5000000
GAM= 0.1574017
KQAT2= 0.0307638
KCNS= 1.1952872
KCNP= -0.2001469
REPA= 2.2062651
REPB= 7.3393960
POLYS= -1.9980582
POLYP= -15.3415612
KQS= 0.8966240
KQP= 0.2645049
XI= 1.5890750
KAPPA= 0.1276675
ALPG= 0.8169179
$end
$Z=10 Tue Dec 4 19:44:42 CET 2018
ao=2s2p3d
lev= -23.8117049 -12.7315278 -2.6152816
exp= 2.9809477 2.0785656 1.8460393
EN= 3.5000000
GAM= 0.6825784
KQAT2= -0.4585161
KCNS= -0.7969349
KCNP= -0.3183102
KCND= -0.2598776
REPA= 1.9166982
REPB= 4.2503997
POLYS= -19.0634182
POLYP= -17.9405285
POLYD= 2.9172938
KQS= 0.1394174
KQP= 0.1181016
KQD= -0.1235510
XI= 1.2893646
KAPPA= -0.1081936
ALPG= 0.6138441
$end
$Z=11 Mon Dec 3 15:13:05 CET 2018
ao=3s3p
lev= -8.0168587 -3.5357541
exp= 0.5467934 0.5633952
GAM= 0.3922376
KQAT2= -1.1795902
KCNS= 0.6047597
KCNP= 0.1676901
REPA= 0.8129781
REPB= 10.5220970
POLYS= -1.9038223
POLYP= 20.5158234
KQS= 1.4578927
KQP= -2.1216651
XI= 0.7891208
KAPPA= -0.0008132
ALPG= 1.7294046
$end
$Z=12 Mon Dec 3 15:03:18 CET 2018
ao=3s3p3d
lev= -8.8996217 -3.3930267 -2.3704000
exp= 1.0300807 0.7916346 0.8488197
GAM= 0.5581866
KQAT2= -0.5383484
KCNS= 0.3066908
KCNP= -0.0315587
KCND= 0.3687894
REPA= 0.8408742
REPB= 7.7916659
POLYS= -23.8821588
POLYP= 6.2198335
POLYD= 16.9907381
KQS= -1.1457069
KQP= 0.6192238
KQD= -1.7052287
XI= 0.9983021
KAPPA= -0.0279860
ALPG= 1.7925036
$end
$Z=13 Mon Dec 3 14:48:51 CET 2018
ao=3s3p3d
lev= -11.4217432 -5.5010511 -3.7796816
exp= 1.2874433 1.0904909 0.8900769
GAM= 0.3017510
KQAT2= -0.2891414
KCNS= -0.7913111
KCNP= 0.3614827
KCND= -0.8703979
REPA= 0.8361156
REPB= 11.3886282
POLYS= -25.9314993
POLYP= 10.0218349
POLYD= 5.7458163
KQS= 1.1373983
KQP= -0.5030043
KQD= -0.2180697
XI= 0.9620847
KAPPA= -0.0521436
ALPG= 1.2156739
$end
$Z=14 Mon Dec 3 14:30:41 CET 2018
ao=3s3p3d
lev= -14.1305658 -8.2750304 -3.1140941
exp= 1.4531665 1.9693476 1.0819287
GAM= 0.1039137
KQAT2= -0.2539732
KCNS= 1.8789681
KCNP= -0.8229514
KCND= -0.3042044
REPA= 0.8859465
REPB= 13.9495563
POLYS= -14.0752116
POLYP= -18.0300640
POLYD= 13.1379417
KQS= -1.6833805
KQP= 0.7676860
KQD= -0.3164855
XI= 1.0441134
KAPPA= -0.0257206
ALPG= 1.5314457
$end
$Z=15 Mon Dec 3 12:53:27 CET 2018
ao=3s3p3d
lev= -15.7071105 -9.8725694 -1.6270802
exp= 1.8253512 1.7857588 1.6661366
GAM= 0.2124917
KQAT2= -0.4636669
KCNS= 0.7048836
KCNP= -0.2076245
KCND= -0.9160855
REPA= 1.0684151
REPB= 16.7912135
POLYS= -22.5131801
POLYP= -15.1342971
POLYD= 31.3131980
KQS= 0.0638088
KQP= -0.0488732
KQD= 0.1144146
XI= 1.4789559
KAPPA= 0.1651461
ALPG= 1.3730859
$end
$Z=16 Mon Dec 3 12:24:23 CET 2018
ao=3s3p3d
lev= -20.1581637 -11.1864809 -0.8356505
exp= 1.8928587 1.9498486 1.6934107
GAM= 0.0580720
KQAT2= 0.0175812
KCNS= -0.1240442
KCNP= -0.0611739
KCND= -0.0694984
REPA= 1.1882871
REPB= 13.3874290
POLYS= -27.9640046
POLYP= -12.6286929
POLYD= 25.8298106
KQS= -0.3628979
KQP= -0.1162502
KQD= 0.5229391
XI= 1.3926377
KAPPA= 0.0914418
ALPG= 1.7936326
$end
$Z=17 Di 5. Mär 21:25:35 CET 2019
ao=3s3p3d
lev= -26.2723861 -12.3657994 -1.9017158
exp= 2.4427851 2.0467885 2.2975192
GAM= 0.2537467
KQAT2= -0.4977269
KCNS= 1.1846012
KCNP= -0.0422548
KCND= -1.0808918
REPA= 1.4429448
REPB= 13.9700526
POLYS= -25.6075631
POLYP= -14.2698415
POLYD= 37.2632140
KQS= -0.1771804
KQP= 0.3541391
KQD= 0.1082906
XI= 1.4749100
KAPPA= 0.1213634
ALPG= 2.4255996
$end
$Z=18 Tue Dec 4 20:03:15 CET 2018
ao=3s3p3d
lev= -22.0270820 -14.3127631 -2.9389433
exp= 2.4411522 2.0047267 1.9691892
GAM= 0.5780354
KQAT2= -1.8034383
KCNS= -0.8330348
KCNP= 0.1406891
KCND= -0.2103496
REPA= 1.1993811
REPB= 14.4971987
POLYS= -26.8745198
POLYP= -16.3714740
POLYD= 21.6207312
KQS= 0.0581999
KQP= 0.1172583
KQD= 0.2579057
XI= 1.2250415
KAPPA= -0.0636298
ALPG= 1.5891656
$end
$Z=19 Sun Dec 9 18:48:46 CET 2018
ao=4s4p
lev= -6.6921296 -3.1081605
exp= 0.7780770 0.7000000
EN= 1.4500000
GAM= 0.3920658
KQAT2= -0.2695403
KCNS= 0.0431781
KCNP= 0.2249671
REPA= 0.5700050
REPB= 13.8061512
POLYS= 1.7106901
POLYP= 24.4323336
KQS= 1.4171788
KQP= 0.6090963
XI= 0.8162292
KAPPA= -0.0045838
ALPG= 2.1829647
$end
$Z=20 Tue Dec 11 08:52:05 CET 2018
ao=4s4p3d
lev= -8.0531971 -2.1761231 -0.2675983
exp= 1.1200000 0.7483882 1.5500000
EN= 1.8000000
GAM= -0.0024897
KQAT2= 0.2084025
KCNS= 0.9861689
KCNP= 0.8916793
KCND= 0.3360490
REPA= 0.8345430
REPB= 13.9719788
POLYS= -21.2288327
POLYP= -3.2398787
POLYD= 13.9882752
KQS= -1.3567908
KQP= 0.7982482
KQD= -2.4352495
XI= 1.1252036
KAPPA= 0.0007509
ALPG= 1.4177623
$end
$Z=21 Sat Dec 8 21:57:50 CET 2018
ao=3d4s4p
lev= -8.7129730 -9.0228950 -2.3954879
exp= 1.6075504 1.0933429 1.0700000
EN= 1.7300000
GAM= -0.0061520
KQAT2= -0.6961569
KCNS= -0.4244589
KCNP= -0.1039491
KCND= 1.1290272
REPA= 0.6840185
REPB= 10.9127447
POLYS= 5.3449585
POLYP= 25.3716352
POLYD= -31.0302574
KQS= -1.2515726
KQP= -0.2288979
KQD= -0.1126341
XI= 0.9641451
KAPPA= -0.0307730
ALPG= 1.5181399
$end
$Z=22 Thu Dec 6 05:27:29 CET 2018
ao=3d4s4p
lev= -8.5703364 -9.4933734 -2.2959946
exp= 1.5158150 1.2148492 1.0965783
GAM= 0.1663252
KQAT2= -0.0444615
KCNS= -2.6131513
KCNP= -0.9668192
KCND= 1.7000000
REPA= 0.7915733
REPB= 13.4067871
POLYS= 21.1807596
POLYP= 24.9345278
POLYD= -26.2283413
KQS= -2.6329946
KQP= -0.5589503
KQD= -0.6584541
XI= 0.8810155
KAPPA= -0.0286150
ALPG= 1.9919805
$end
$Z=23 Thu Dec 6 21:49:41 CET 2018
ao=3d4s4p
lev= -8.7570928 -9.8674899 -1.2850031
exp= 1.7421878 1.1888016 0.8934693
GAM= 0.1051751
KQAT2= -0.1157893
KCNS= -0.3811876
KCNP= -0.3240250
KCND= 0.2890820
REPA= 1.0676223
REPB= 16.7322903
POLYS= 7.0558197
POLYP= 26.9000610
POLYD= -31.3799774
KQS= -2.8582869
KQP= -0.9497022
KQD= -0.1743943
XI= 0.9741986
KAPPA= -0.0341465
ALPG= 1.7171675
$end
$Z=24 Thu Dec 6 21:17:07 CET 2018
ao=3d4s4p
lev= -8.8203392 -7.1020286 -1.3383282
exp= 1.8634588 1.4228855 1.4932821
GAM= 0.0009900
KQAT2= -0.1506473
KCNS= -4.8366149
KCNP= -0.0547793
KCND= 0.0727051
REPA= 0.9216746
REPB= 21.8192969
POLYS= 2.0452996
POLYP= 27.0253735
POLYD= -15.1553980
KQS= -0.6557652
KQP= -1.1133287
KQD= 0.5864026
XI= 1.1029038
KAPPA= -0.0419655
ALPG= 2.0655063
$end
$Z=25 Thu Dec 6 20:46:17 CET 2018
ao=3d4s4p
lev= -9.5757701 -6.0802192 -3.7852117
exp= 1.7327124 1.4062701 1.2782309
GAM= 0.0976543
KQAT2= -0.0193450
KCNS= -1.5528487
KCNP= -0.0750273
KCND= 0.1000000
REPA= 1.1151815
REPB= 22.8754319
POLYS= -2.9359221
POLYP= 29.3785517
POLYD= -27.4411979
KQS= -2.1012472
KQP= 0.0931727
KQD= -0.2296589
XI= 1.0076949
KAPPA= -0.0088536
ALPG= 1.3318009
$end
$Z=26 Thu Dec 6 20:23:04 CET 2018
ao=3d4s4p
lev= -10.1463332 -5.5418598 -3.7951519
exp= 1.9253779 0.9262150 1.2346615
GAM= 0.0612028
KQAT2= 0.1358351
KCNS= -3.0453727
KCNP= -0.6034576
KCND= 0.7000000
REPA= 1.1883881
REPB= 25.2196212
POLYS= 6.2785647
POLYP= 28.4073754
POLYD= -25.0617776
KQS= -2.1531278
KQP= -1.3014729
KQD= -0.2054193
XI= 0.7744353
KAPPA= -0.1001069
ALPG= 1.3660068
$end
$Z=27 Thu Dec 6 19:43:13 CET 2018
ao=3d4s4p
lev= -10.5325577 -4.9644527 -2.6210546
exp= 2.1305990 1.9253832 1.3966367
GAM= 0.0561526
KQAT2= -0.0258463
KCNS= -0.8636611
KCNP= 0.5404216
KCND= 1.0000000
REPA= 1.1895339
REPB= 26.9753662
POLYS= 2.7815688
POLYP= 22.8556886
POLYD= -22.1545572
KQS= -1.6422305
KQP= -0.2413613
KQD= 0.1032325
XI= 0.7554040
KAPPA= -0.1190502
ALPG= 1.5694128
$end
$Z=28 Thu Dec 6 07:33:30 CET 2018
ao=3d4s4p
lev= -10.5903637 -6.6362657 -2.3476564
exp= 2.3227981 1.5682330 1.5655420
GAM= 0.0899774
KQAT2= -0.1389803
KCNS= 1.7130286
KCNP= -0.8594284
KCND= 0.2045707
REPA= 1.2692713
REPB= 27.2652026
POLYS= -6.3873757
POLYP= 18.5067943
POLYD= -20.6965198
KQS= 0.0892590
KQP= 0.6269495
KQD= -0.0372394
XI= 1.0182630
KAPPA= -0.0726233
ALPG= 1.2762644
$end
$Z=29 Thu Dec 6 07:55:48 CET 2018
ao=3d4s4p
lev= -11.3598265 -8.4558686 -3.0589423
exp= 2.3709891 1.8409795 1.7423898
GAM= 0.1313171
KQAT2= 0.1832504
KCNS= 0.2336012
KCNP= -0.3151736
KCND= 0.1150023
REPA= 1.1734165
REPB= 26.2195102
POLYS= -9.3513228
POLYP= 8.0361280
POLYD= -25.4274699
KQS= 0.0790442
KQP= 0.0667641
KQD= -0.2727800
XI= 1.0316167
KAPPA= -0.0219233
ALPG= 1.0039549
$end
$Z=30 Di 11. Dez 12:50:34 CET 2018
ao=4s4p
lev= -11.0505242 -2.7759459
exp= 1.4465300 1.2040440
GAM= 0.5728071
KQAT2= 0.2795320
KCNS= 0.4980615
KCNP= 0.5813466
REPA= 1.0018764
REPB= 14.3840374
POLYS= -20.5283728
POLYP= 18.3163734
KQS= 0.5947695
KQP= -0.3462432
XI= 1.6317474
KAPPA= 0.0641913
ALPG= 0.7338863
$end
$Z=31 Do 6. Dez 20:57:16 CET 2018
ao=4s4p4d
lev= -11.2255436 -4.6379660 -0.5568933
exp= 1.5059368 1.3063387 1.0909195
GAM= 0.1741615
KQAT2= -0.2653902
KCNS= 0.5567111
KCNP= 0.5748990
KCND= -0.2131931
REPA= 1.1597304
REPB= 25.4102208
POLYS= -25.9659007
POLYP= 0.2493204
POLYD= 31.9811359
KQS= 0.8467361
KQP= -0.2584210
KQD= -0.5108585
XI= 1.1186739
KAPPA= -0.0103130
ALPG= 3.2596250
$end
$Z=32 Fr 7. Dez 03:03:42 CET 2018
ao=4s4p4d
lev= -15.5640015 -9.1779578 -1.1917480
exp= 1.8047369 1.7982376 1.0955633
GAM= 0.2671888
KQAT2= -0.3850791
KCNS= 1.8775492
KCNP= -1.1667497
KCND= -0.1468127
REPA= 1.1708353
REPB= 43.7565690
POLYS= -22.5969796
POLYP= -13.0777911
POLYD= 29.8243400
KQS= 0.2348166
KQP= -0.2410370
KQD= -0.2772269
XI= 1.0345958
KAPPA= 0.0262628
ALPG= 1.7530299
$end
$Z=33 Fr 7. Dez 15:08:32 CET 2018
ao=4s4p4d
lev= -16.8021037 -10.2020806 -0.1526587
exp= 2.0023112 1.9021607 1.3993110
GAM= 0.2351989
KQAT2= -0.4048451
KCNS= 0.3228237
KCNP= -0.6260172
KCND= 0.1759185
REPA= 1.2085038
REPB= 34.9344472
POLYS= -27.5975320
POLYP= -20.1579127
POLYD= 33.9750529
KQS= 1.1862714
KQP= 1.3281349
KQD= 0.6150681
XI= 1.3090772
KAPPA= 0.0222202
ALPG= 1.5281792
$end
$Z=34 Mi 5. Dez 15:03:51 CET 2018
ao=4s4p4d
lev= -20.6883851 -11.3475165 -0.0925094
exp= 2.2563431 2.1483129 1.8766631
GAM= 0.0718104
KQAT2= -0.0331375
KCNS= -0.0314322
KCNP= -0.4075826
KCND= 0.6444935
REPA= 1.1161800
REPB= 22.8724870
POLYS= -24.4009201
POLYP= -18.4932335
POLYD= 31.6569329
KQS= 0.1524644
KQP= 0.6961378
KQD= -1.0725308
XI= 1.4119283
KAPPA= 0.0709954
ALPG= 2.1837813
$end
$Z=35 Mon Dec 3 11:01:18 CET 2018
ao=4s4p4d
lev= -19.8975374 -11.6316818 -1.1601961
exp= 2.5042181 2.1106542 1.9511992
GAM= 0.3458143
KQAT2= -0.3771185
KCNS= -0.3614742
KCNP= 0.3742490
KCND= -0.6477093
REPA= 1.3193094
REPB= 34.2378269
POLYS= -22.8480620
POLYP= -20.4623921
POLYD= 32.3160404
KQS= -0.0337658
KQP= 0.3715817
KQD= -0.6430662
XI= 1.4500674
KAPPA= 0.0422244
ALPG= 2.1642027
$end
$Z=36 Tue Dec 4 20:22:49 CET 2018
ao=4s4p4d
lev= -17.7445664 -13.3156057 -1.3999865
exp= 2.7659636 2.1692369 1.8254810
GAM= 0.8203265
KQAT2= -0.1964130
KCNS= -0.3657585
KCNP= -0.0288971
KCND= 0.0662612
REPA= 0.7670615
REPB= 15.1027639
POLYS= -29.6544708
POLYP= -11.8101528
POLYD= 26.3649672
KQS= -0.0658049
KQP= 0.0634599
KQD= 1.3725483
XI= 1.1746889
KAPPA= -0.0308245
ALPG= 2.7280594
$end
$Z=37 Mon Dec 10 20:39:11 CET 2018
ao=5s5p
lev= -6.6590644 -3.2967564
exp= 0.6993851 0.8209591
EN= 1.5000000
GAM= 0.4287770
KQAT2= 1.5782426
KCNS= 0.2927284
KCNP= 0.4327208
REPA= 0.6171015
REPB= 39.1086736
POLYS= -3.9550260
POLYP= 17.8102922
KQS= -2.1110486
KQP= -1.3455843
XI= 0.6686200
KAPPA= 0.0086249
ALPG= 0.7838049
$end
$Z=38 Tue Dec 11 08:12:25 CET 2018
ao=5s5p4d
lev= -6.3552773 -1.6881756 -0.1094950
exp= 1.1429377 0.8089888 1.5500000
EN= 1.5000000
GAM= 0.2667067
KQAT2= 0.1783732
KCNS= 0.8783924
KCNP= 0.5717898
KCND= 0.3126696
REPA= 0.8421909
REPB= 32.7340796
POLYS= -20.4705547
POLYP= -5.6623775
POLYD= 1.1533441
KQS= -0.7184537
KQP= 0.0777799
KQD= -0.8135551
XI= 1.0744648
KAPPA= -0.0237146
ALPG= 1.4274742
$end
$Z=39 Sat Dec 15 16:06:54 CET 2018
ao=4d5s5p
lev= -7.3282377 -10.5232537 -1.2841045
exp= 1.7000000 1.2510491 1.0686497
EN= 1.5500000
GAM= 0.0873658
KQAT2= -0.5462958
KCNS= 0.8433168
KCNP= -0.0730286
KCND= 0.3976138
REPA= 0.6513468
REPB= 18.6398784
POLYS= -14.8904419
POLYP= 32.7512297
POLYD= -24.8248233
KQS= 1.1237295
KQP= -0.9370621
KQD= 0.1974924
XI= 0.9107813
KAPPA= -0.0721798
ALPG= 1.8023947
$end
$Z=40 Fri Dec 14 20:06:11 CET 2018
ao=4d5s5p
lev= -8.3528075 -9.4151949 -1.9905675
exp= 1.7925035 1.5123924 1.1495969
GAM= 0.0599431
KQAT2= -0.1563616
KCNS= 1.0938012
KCNP= -0.6167863
KCND= 0.1437786
REPA= 0.6906528
REPB= 22.6163764
POLYS= -1.2323670
POLYP= 31.3521888
POLYD= -25.4108005
KQS= -3.1290732
KQP= -0.6950275
KQD= 0.2953364
XI= 0.7876056
KAPPA= -0.0848810
ALPG= 1.6093288
$end
$Z=41 Thu Dec 13 21:04:05 CET 2018
ao=4d5s5p
lev= -8.9909092 -9.3825305 -1.0846865
exp= 1.7107755 1.3747235 0.7765805
GAM= 0.1581972
KQAT2= 0.2100641
KCNS= 1.5858874
KCNP= -0.2495775
KCND= -0.7270306
REPA= 0.8705783
REPB= 27.6545601
POLYS= -20.1589551
POLYP= 23.9125590
POLYD= -28.9368791
KQS= -1.5564962
KQP= -0.4070963
KQD= -0.0034815
XI= 1.0039889
KAPPA= -0.0402828
ALPG= 1.3834349
$end
$Z=42 Thu Dec 13 15:49:52 CET 2018
ao=4d5s5p
lev= -8.3391136 -5.0423265 -3.3157522
exp= 1.7502703 1.5772858 1.4297760
GAM= 0.1716374
KQAT2= 0.5064106
KCNS= 0.1240865
KCNP= -0.6514497
KCND= 0.8912258
REPA= 0.9711021
REPB= 37.8625561
POLYS= 10.4647630
POLYP= 25.7071394
POLYD= -27.1881494
KQS= -0.5021863
KQP= -2.0445824
KQD= 0.4028728
XI= 0.9225265
KAPPA= -0.0372396
ALPG= 1.1740977
$end
$Z=43 Thu Dec 13 08:51:13 CET 2018
ao=4d5s5p
lev= -9.5934551 -4.1238201 -2.8210863
exp= 1.9777411 2.0982690 1.4810776
GAM= 0.2721649
KQAT2= 0.0670438
KCNS= -0.0695215
KCNP= -0.2651591
KCND= 0.0906910
REPA= 1.0252504
REPB= 40.9844265
POLYS= 17.2824035
POLYP= 26.9750840
POLYD= -27.0119119
KQS= -3.2915311
KQP= -1.3215133
KQD= -0.0229317
XI= 0.9035515
KAPPA= -0.0027043
ALPG= 1.5768259
$end
$Z=44 Thu Dec 13 05:23:42 CET 2018
ao=4d5s5p
lev= -10.4178466 -4.6661993 -4.3910247
exp= 2.0243462 2.3480304 1.6149520
GAM= 0.2817608
KQAT2= 0.2937971
KCNS= 0.3318922
KCNP= -0.2027599
KCND= 0.1037674
REPA= 0.9847071
REPB= 30.0686254
POLYS= 6.3119382
POLYP= 27.7664661
POLYD= -26.3813902
KQS= -1.9247370
KQP= -3.0950796
KQD= 0.0242021
XI= 1.0332301
KAPPA= 0.0525839
ALPG= 1.3205263
$end
$Z=45 Tue Dec 11 17:13:20 CET 2018
ao=4d5s5p
lev= -11.2407436 -6.3230998 -2.7898020
exp= 2.3713759 2.1418555 1.5716934
GAM= 0.1391572
KQAT2= 0.0788835
KCNS= 0.0444124
KCNP= -0.2052962
KCND= 0.1091464
REPA= 1.0559061
REPB= 35.5737255
POLYS= 1.1913117
POLYP= 25.1398088
POLYD= -19.0998367
KQS= -1.6523781
KQP= -0.2966759
KQD= -0.2394570
XI= 1.0293975
KAPPA= 0.0051192
ALPG= 1.4259466
$end
$Z=46 Mon Dec 3 20:24:37 CET 2018
ao=4d5s5p
lev= -11.0477513 -7.5245955 -1.3458846
exp= 2.3655400 2.0465727 1.7370737
GAM= 0.1175925
KQAT2= 0.4874039
KCNS= -0.6534170
KCNP= 0.0773043
KCND= 0.1035578
REPA= 1.0645317
REPB= 28.4443233
POLYS= 7.5528381
POLYP= 31.6028255
POLYD= -24.7810390
KQS= -2.2410456
KQP= -1.0409758
KQD= -0.5186905
XI= 1.0549549
KAPPA= 0.0188401
ALPG= 1.1499748
$end
$Z=47 Fri Dec 7 18:03:16 CET 2018
ao=4d5s5p
lev= -10.7029327 -9.0008211 -3.1175174
exp= 3.1103872 1.7772461 1.2958832
GAM= 0.2316104
KQAT2= -0.4078822
KCNS= -0.2041670
KCNP= -0.4941126
KCND= 0.0507145
REPA= 0.9139636
REPB= 25.9740558
POLYS= -7.4614740
POLYP= 11.9171585
POLYD= -24.0147360
KQS= -2.6933989
KQP= 1.6377067
KQD= 0.4579394
XI= 1.2356867
KAPPA= 0.0103998
ALPG= 0.7013009
$end
$Z=48 Mi 5. Dez 14:10:23 CET 2018
ao=5s5p
lev= -12.0082253 -2.6607618
exp= 1.7646331 1.3127608
GAM= 0.2256303
KQAT2= 0.2261002
KCNS= 1.0104763
KCNP= -1.0742210
REPA= 0.9095541
REPB= 28.8257081
POLYS= -21.1131335
POLYP= 24.2291269
KQS= 0.6273704
KQP= -0.1339630
XI= 1.2793315
KAPPA= 0.0000549