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cp2k/data/xTB1_parameters
Juerg Hutter 8e5fe4401f
gfn0-xTB and parallel DFT-D4 (#3765)
2024-11-08 17:48:34 +01:00

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$info
level 1
name GFN1-xTB
doi 10.1021/acs.jctc.7b00118
$globpar
ks 1.85000
kp 2.25000
kd 2.00000
ksp 2.08000
kdiff 2.85000
enscale -0.70000
ipeashift 1.78069
cns 0.60000
cnp -0.30000
cnd1 -0.50000
cnd2 0.50000
alphaj 2.00000
a1 0.63000
a2 5.00000
s8 2.40000
s9 0.00000
kexp 1.50000
kexplight 1.50000
xbdamp 0.44000
xbrad 1.30000
$end
$pairpar
1 1 0.9600
1 5 0.9500
1 7 1.0400
7 14 1.0100
5 15 0.9700
1 28 0.9000
1 75 0.8000
1 78 0.8000
$end
$Z= 1 Sat Nov 4 20:25:57 CET 2017
ao=1s2s
lev= -10.923452 -2.171902
exp= 1.207940 1.993207
GAM= 0.470099
REPA= 2.209700
REPB= 1.116244
$end
$Z= 2 Mon Aug 22 21:05:21 CEST 2016
ao=1s
lev= -22.121015
exp= 2.133698
GAM= 1.441379
GAM3= 1.500000
REPA= 1.382907
REPB= 0.440231
POLYS= 8.084149
$end
$Z= 3 Mon Aug 22 20:58:33 CEST 2016
ao=2s2p
lev= -7.270105 -4.609277
exp= 0.743881 0.541917
GAM= 0.205342
GAM3= 1.027370
REPA= 0.671797
REPB= 2.747587
POLYS= -4.102845
POLYP= 9.259276
LPARP= -0.772012
$end
$Z= 4 Mon Aug 22 17:20:12 CEST 2016
ao=2s2p
lev= -9.541494 -5.812621
exp= 0.876888 1.104598
GAM= 0.274022
GAM3= 0.900554
REPA= 0.865377
REPB= 4.076830
POLYS= -12.991482
POLYP= -1.308797
LPARP= 1.113005
$end
$Z= 5 Thu Sep 22 13:48:45 CEST 2016
ao=2s2p
lev= -12.497913 -7.604923
exp= 1.667617 1.495078
GAM= 0.340530
GAM3= 1.300000
REPA= 1.093544
REPB= 4.458376
POLYS= -7.088823
POLYP= 0.655877
LPARP= 0.165643
$end
$Z= 6 Sat Nov 4 20:25:57 CET 2017
ao=2s2p
lev= -13.587210 -10.052785
exp= 1.960324 1.832096
GAM= 0.479988
GAM3= 1.053856
REPA= 1.281954
REPB= 4.428763
POLYS= -7.082170
POLYP= 0.812216
LPARP= -0.471181
$end
$Z= 7 Sat Nov 4 20:25:57 CET 2017
ao=2s2p
lev= -20.058000 -12.889326
exp= 2.050067 2.113682
GAM= 0.476106
GAM3= 0.042507
REPA= 1.727773
REPB= 5.498808
POLYS= -12.745585
POLYP= -1.428367
LPARP= 0.315090
$end
$Z= 8 Sat Nov 4 20:25:57 CET 2017
ao=2s2p
lev= -23.398376 -17.886554
exp= 2.345365 2.153060
GAM= 0.583349
GAM3= -0.005102
REPA= 2.004253
REPB= 5.171786
POLYS= -13.729047
POLYP= -4.453341
LPARP= 0.374608
$end
$Z= 9 Mon Aug 22 08:05:34 CEST 2016
ao=2s2p
lev= -24.776175 -17.274415
exp= 2.968015 2.256959
GAM= 0.788194
GAM3= 1.615037
REPA= 2.507078
REPB= 6.931741
POLYS= -3.921613
POLYP= -11.422491
LPARP= -0.827352
$end
$Z=10 Wed Aug 31 17:29:03 CEST 2016
ao=2s2p3d
lev= -31.167487 -18.268975 1.487984
exp= 3.200000 2.294365 2.684436
GAM= 0.612878
GAM3= 1.600000
REPA= 3.038727
REPB= 9.102523
POLYS= -2.115896
POLYP= -15.124326
LPARP= -3.892542
$end
$Z=11 Fri Jun 16 11:28:14 CEST 2017
ao=3s3p
lev= -4.717569 -2.797054
exp= 0.819143 0.628961
GAM= 0.165908
GAM3= 1.200000
REPA= 0.704472
REPB= 10.591259
POLYS= 13.188489
POLYP= 10.969376
LPARP= -3.004391
$end
$Z=12 Fri Jun 16 09:56:36 CEST 2017
ao=3s3p
lev= -9.970921 -2.901013
exp= 1.271287 0.797143
GAM= 0.354151
GAM3= 1.100000
REPA= 0.862629
REPB= 15.238107
POLYS= -19.219408
POLYP= 18.272922
LPARP= 0.674819
$end
$Z=13 Mon Aug 22 15:20:00 CEST 2016
ao=3s3p3d
lev= -12.916245 -3.441043 -1.751415
exp= 1.497753 1.232966 0.606937
GAM= 0.221658
GAM3= 1.200000
REPA= 0.929219
REPB= 16.283595
POLYS= -21.085827
POLYP= 24.805127
POLYD= 26.405814
LPARP= 0.503564
$end
$Z=14 Thu Aug 25 05:54:29 CEST 2016
ao=3s3p3d
lev= -14.506128 -7.557337 -2.508113
exp= 1.521960 1.609138 1.168971
GAM= 0.438331
GAM3= 1.500000
REPA= 0.948165
REPB= 16.898359
POLYS= -14.201582
POLYP= -3.893343
POLYD= 25.499221
LPARP= -5.925834
$end
$Z=15 Mon Aug 22 14:05:50 CEST 2016
ao=3s3p3d
lev= -18.865587 -9.386464 -0.673989
exp= 1.993165 1.826973 1.293345
GAM= 0.798319
GAM3= 1.500000
REPA= 1.067197
REPB= 15.249559
POLYS= -16.118985
POLYP= -2.241189
POLYD= 30.984577
LPARP= -2.530875
$end
$Z=16 Mon Aug 22 10:47:45 CEST 2016
ao=3s3p3d
lev= -23.819013 -12.120136 -1.711261
exp= 2.506934 1.992775 1.964867
GAM= 0.643959
GAM3= 1.500000
REPA= 1.200803
REPB= 15.100323
POLYS= -16.989922
POLYP= -6.067779
POLYD= 16.248395
LPARP= -1.678147
$end
$Z=17 Mon Aug 22 08:23:38 CEST 2016
ao=3s3p3d
lev= -24.452163 -12.883714 -1.190095
exp= 2.847946 2.077534 1.932463
GAM= 0.519712
GAM3= 1.000000
REPA= 1.404155
REPB= 17.000000
POLYS= -9.341919
POLYP= -8.499805
POLYD= 13.088867
LPARP= -4.481841
$end
$Z=18 Wed Aug 31 18:08:34 CEST 2016
ao=3s3p3d
lev= -31.395427 -17.412901 -1.119399
exp= 3.502323 2.287983 1.761181
GAM= 0.529906
GAM3= 0.829312
REPA= 1.323756
REPB= 17.153132
POLYS= -0.082808
POLYP= -9.217948
POLYD= 12.204172
LPARP= -1.450000
$end
$Z=19 Wed Aug 31 18:13:39 CEST 2016
ao=4s4p
lev= -5.815562 -3.747255
exp= 0.841791 0.771618
GAM= 0.114358
GAM3= 0.732923
REPA= 0.581529
REPB= 20.831436
POLYS= 12.482844
POLYP= 22.323655
LPARP= -5.332978
$end
$Z=20 Wed Aug 31 18:20:07 CEST 2016
ao=4s4p3d
lev= -7.979180 -2.517008 -2.752355
exp= 1.321845 0.734954 0.947032
GAM= 0.134187
GAM3= 1.116963
REPA= 0.665588
REPB= 19.840212
POLYS= -11.421376
POLYP= 14.628284
POLYD= 10.129602
LPARP= 11.522018
$end
$Z=21 Fri Sep 2 10:30:12 CEST 2016
ao=3d4s4p
lev= -7.172021 -9.632943 -0.696628
exp= 2.200000 1.532191 1.017366
GAM= 0.778545
GAM3= 1.000000
REPA= 0.841357
REPB= 18.676202
POLYS= 9.522966
POLYP= 44.183320
POLYD= -36.027863
LPARP= -2.000000
LPARD= -5.934820
$end
$Z=22 Mon Aug 22 22:04:56 CEST 2016
ao=3d4s4p
lev= -7.617343 -7.948161 -0.902143
exp= 1.941479 1.477526 1.063921
GAM= 1.044998
GAM3= 0.739203
REPA= 0.828638
REPB= 17.084130
POLYS= 24.879987
POLYP= 18.910954
POLYD= -24.908650
LPARP= -1.500000
LPARD= -7.388986
$end
$Z=23 Tue Aug 23 08:15:09 CEST 2016
ao=3d4s4p
lev= -6.677563 -9.000000 -0.108008
exp= 1.812440 1.345487 1.100000
GAM= 0.985157
GAM3= 0.800000
REPA= 1.061627
REPB= 22.352532
POLYS= -5.301066
POLYP= 22.945047
POLYD= -29.197847
LPARP= -2.000000
LPARD= -5.229338
$end
$Z=24 Wed Aug 31 19:00:08 CEST 2016
ao=3d4s4p
lev= -7.357172 -7.024438 -3.933133
exp= 1.915482 1.241910 1.130000
GAM= 0.468100
GAM3= 0.800000
REPA= 0.997051
REPB= 22.873486
POLYS= -2.432193
POLYP= 11.274054
POLYD= -22.608167
LPARP= -2.500000
LPARD= 0.786859
$end
$Z=25 Wed Aug 31 20:33:25 CEST 2016
ao=3d4s4p
lev= -8.558648 -6.149482 -4.360801
exp= 2.016302 1.882798 1.270000
GAM= 0.609868
GAM3= 0.300000
REPA= 1.019783
REPB= 24.160655
POLYS= 1.025345
POLYP= 1.834626
POLYD= -25.016650
LPARP= -2.500000
LPARD= 10.544199
$end
$Z=26 Wed Aug 31 20:44:43 CEST 2016
ao=3d4s4p
lev= -9.705009 -6.617863 -4.595985
exp= 2.264485 1.382959 1.300000
GAM= 0.900000
GAM3= 0.500000
REPA= 1.137174
REPB= 25.983149
POLYS= -2.182723
POLYP= 11.769535
POLYD= -22.920815
LPARP= -2.000000
LPARD= 1.018896
$end
$Z=27 Wed Aug 24 05:59:57 CEST 2016
ao=3d4s4p
lev= -10.285239 -4.593686 -3.855768
exp= 2.279966 1.925082 1.350000
GAM= 0.426680
GAM3= 0.300000
REPA= 1.188538
REPB= 27.169215
POLYS= 0.815250
POLYP= 15.765732
POLYD= -21.678930
LPARP= -2.000000
LPARD= 0.222849
$end
$Z=28 Wed Aug 31 22:12:25 CEST 2016
ao=3d4s4p
lev= -10.841022 -8.687611 -3.332933
exp= 2.356745 1.532263 1.350000
GAM= 0.367019
GAM3= 1.000000
REPA= 1.399197
REPB= 23.396999
POLYS= 15.160508
POLYP= 15.782685
POLYD= -26.348820
LPARP= -2.000000
LPARD= 1.282426
$end
$Z=29 Wed Aug 31 22:32:35 CEST 2016
ao=3d4s4p
lev= -11.114050 -8.373193 -4.419045
exp= 2.598287 1.583677 1.350000
GAM= 0.260192
GAM3= 0.237602
REPA= 1.199230
REPB= 29.000000
POLYS= -3.590501
POLYP= 7.413473
POLYD= -21.142399
LPARD= -1.290373
$end
$Z=30 Thu Sep 1 04:25:19 CEST 2016
ao=4s4p
lev= -11.263459 -4.666731
exp= 1.722526 1.061945
GAM= 0.209459
GAM3= 1.400000
REPA= 1.145056
REPB= 31.185765
POLYS= -15.535695
POLYP= 4.061664
LPARP= 0.200991
$end
$Z=31 Fri Sep 2 10:14:46 CEST 2016
ao=4s4p4d
lev= -13.273222 -4.859478 -2.245112
exp= 1.992354 1.482052 0.712761
GAM= 0.193302
GAM3= 1.400000
REPA= 1.047536
REPB= 33.128619
POLYS= -14.584657
POLYP= 9.375082
POLYD= 19.671655
LPARP= -2.021175
LPARD= 1.000000
$end
$Z=32 Fri Sep 2 09:56:01 CEST 2016
ao=4s4p4d
lev= -12.558286 -8.035796 -2.752271
exp= 2.172951 1.794495 0.769997
GAM= 0.800000
GAM3= 1.400000
REPA= 1.129480
REPB= 35.493164
POLYS= -12.195371
POLYP= -11.374296
POLYD= 9.364108
LPARP= -7.631942
LPARD= -1.300000
$end
$Z=33 Thu Sep 1 05:11:43 CEST 2016
ao=4s4p4d
lev= -17.515251 -8.272706 -1.245776
exp= 2.265106 1.986411 1.113511
GAM= 0.732367
GAM3= 1.300000
REPA= 1.233641
REPB= 36.125762
POLYS= -17.489686
POLYP= -6.747956
POLYD= 17.858510
LPARP= -0.335509
LPARD= -1.000000
$end
$Z=34 Thu Sep 1 15:12:08 CEST 2016
ao=4s4p4d
lev= -23.000000 -10.398968 -0.821804
exp= 3.044672 2.098532 1.863317
GAM= 0.714534
GAM3= 1.300000
REPA= 1.270088
REPB= 32.148852
POLYS= -14.852299
POLYP= -9.863477
POLYD= 9.556181
LPARP= -3.213580
LPARD= -2.500000
$end
$Z=35 Mon Aug 22 11:29:28 CEST 2016
ao=4s4p4d
lev= -19.875752 -12.818655 -3.348113
exp= 2.886237 2.190987 1.789395
GAM= 0.732530
GAM3= -0.500000
CXB= 0.381742
REPA= 1.153580
REPB= 35.000000
POLYS= -17.815502
POLYP= -14.058044
POLYD= 5.468245
LPARP= -1.440020
LPARD= -1.000000
$end
$Z=36 Thu Sep 1 15:19:47 CEST 2016
ao=4s4p4d
lev= -20.280017 -15.200155 -4.253986
exp= 2.828105 1.965472 1.512609
GAM= 0.820312
GAM3= 1.000000
REPA= 1.335287
REPB= 36.000000
POLYS= -25.437273
POLYP= -12.813227
POLYD= 10.440712
LPARP= -3.743296
$end
$Z=37 Sat Aug 27 04:24:34 CEST 2016
ao=5s5p
lev= -7.616948 -4.369842
exp= 0.809529 0.950253
GAM= 0.075735
GAM3= 1.500000
REPA= 0.554032
REPB= 39.653032
POLYS= -7.450752
POLYP= 16.670533
LPARP= -5.181667
$end
$Z=38 Thu Sep 1 17:15:37 CEST 2016
ao=5s5p4d
lev= -6.840171 -3.338573 -1.715680
exp= 1.458742 0.730658 1.028147
GAM= 0.122861
GAM3= 1.300000
REPA= 0.657904
REPB= 38.924904
POLYS= -6.087125
POLYP= 2.115262
POLYD= 17.076466
LPARP= -8.003590
$end
$Z=39 Thu Sep 1 17:20:03 CEST 2016
ao=4d5s5p
lev= -5.731066 -8.748292 -0.838555
exp= 2.300000 1.593058 1.170000
GAM= 0.351290
GAM3= 1.400000
REPA= 0.760144
REPB= 39.000000
POLYS= 10.950764
POLYP= 45.679760
POLYD= -28.061976
LPARP= -0.800000
LPARD= -4.159186
$end
$Z=40 Sun Aug 28 01:57:32 CEST 2016
ao=4d5s5p
lev= -6.771010 -3.979156 -3.954049
exp= 2.175661 1.665905 1.230000
GAM= 0.168219
GAM3= 0.581478
REPA= 0.739520
REPB= 36.521516
POLYS= 44.110231
POLYP= 25.863572
POLYD= -22.240873
LPARP= -2.500000
LPARD= 0.337914
$end
$Z=41 Thu Sep 1 17:28:28 CEST 2016
ao=4d5s5p
lev= -9.245726 -9.268975 -1.348707
exp= 2.092288 1.459971 1.200000
GAM= 0.175875
GAM3= 0.280147
REPA= 0.895357
REPB= 40.803132
POLYS= 15.379439
POLYP= 30.159730
POLYD= -25.998052
LPARP= -2.000000
LPARD= 0.638436
$end
$Z=42 Thu Sep 1 17:33:17 CEST 2016
ao=4d5s5p
lev= -8.176239 -7.645737 -3.802884
exp= 1.891236 1.827996 1.220000
GAM= 0.384677
GAM3= 0.041052
REPA= 0.944064
REPB= 41.939347
POLYS= 5.815301
POLYP= 14.527159
POLYD= -22.556077
LPARP= -2.500000
LPARD= -3.426221
$end
$Z=43 Sun Aug 28 04:51:04 CEST 2016
ao=4d5s5p
lev= -8.690050 -5.089073 -4.878724
exp= 2.120497 1.789115 1.250000
GAM= 0.405474
GAM3= 0.500000
REPA= 1.028240
REPB= 43.000000
POLYS= 24.977603
POLYP= 1.953838
POLYD= -23.231470
LPARP= -2.000000
LPARD= 2.642680
$end
$Z=44 Thu Sep 1 17:52:27 CEST 2016
ao=4d5s5p
lev= -10.960165 -6.304229 -5.569969
exp= 2.352683 1.883645 1.370000
GAM= 0.305394
GAM3= 0.001205
REPA= 1.066144
REPB= 44.492732
POLYS= 15.281981
POLYP= 1.340798
POLYD= -23.099524
LPARP= -1.500000
LPARD= 1.772831
$end
$Z=45 Thu Sep 1 17:58:03 CEST 2016
ao=4d5s5p
lev= -11.935915 -4.883179 -4.427854
exp= 2.436353 2.000000 1.470000
GAM= 0.293973
GAM3= 0.622690
REPA= 1.131380
REPB= 45.241537
POLYS= 10.450086
POLYP= 15.559547
POLYD= -23.540560
LPARP= -2.500000
LPARD= 3.782936
$end
$Z=46 Mon Aug 29 14:49:51 CEST 2016
ao=4d5s5p
lev= -12.059626 -5.724219 -2.575000
exp= 2.528954 2.073217 1.550000
GAM= 0.280766
GAM3= 0.500000
REPA= 1.206869
REPB= 42.105527
POLYS= 17.475085
POLYP= 21.621321
POLYD= -23.290322
LPARP= -2.500000
LPARD= 3.210802
$end
$Z=47 Thu Sep 1 18:14:42 CEST 2016
ao=4d5s5p
lev= -9.675945 -5.723081 -3.273430
exp= 2.720329 1.994885 1.620000
GAM= 0.472978
GAM3= -0.445675
REPA= 1.058886
REPB= 43.201446
POLYS= -12.856324
POLYP= 0.187155
POLYD= -6.963262
LPARP= -1.500000
LPARD= -1.477715
$end
$Z=48 Thu Sep 1 18:24:25 CEST 2016
ao=5s5p
lev= -12.099216 -3.859493
exp= 1.980518 1.191810
GAM= 0.130828
GAM3= 1.362587
REPA= 1.026434
REPB= 49.016827
POLYS= -10.281188
POLYP= 6.247124
LPARP= -0.775216
$end
$Z=49 Thu Sep 1 19:21:53 CEST 2016
ao=5s5p5d
lev= -16.894094 -3.502771 -3.650350
exp= 2.226101 1.625926 0.663076
GAM= 0.132120
GAM3= 1.063557
REPA= 0.898148
REPB= 51.718417
POLYS= -10.488459
POLYP= 19.136222
POLYD= 5.584366
LPARP= 0.762515
$end
$Z=50 Sun Sep 1 18:10:35 CEST 2016
ao=5s5p5d
lev= -24.164818 -7.640096 -1.908531
exp= 2.474055 1.893755 1.547485
GAM= 0.480655
GAM3= -0.321283
REPA= 1.008192
REPB= 54.503455
POLYS= -19.310676
POLYP= -5.460959
POLYD= 10.683419
LPARP= -3.444851
LPARD= -1.500000
$end
$Z=51 Thu Sep 1 22:28:28 CEST 2016
ao=5s5p5d
lev= -20.650528 -7.536020 -2.185884
exp= 2.761687 2.076379 1.071094
GAM= 0.564406
GAM3= -0.341503
REPA= 0.982673
REPB= 50.757213
POLYS= -17.310388
POLYP= -7.203718
POLYD= 10.096015
LPARP= -1.459812
LPARD= -2.000000
$end
$Z=52 Thu Sep 1 22:53:11 CEST 2016
ao=5s5p5d
lev= -29.899753 -10.026096 -0.372055
exp= 2.880945 2.254863 1.724516
GAM= 0.400301
GAM3= 0.894388
REPA= 0.973410
REPB= 49.215262
POLYS= -17.836704
POLYP= -9.887978
POLYD= 20.942979
LPARP= 0.137154
LPARD= -2.000000
$end
$Z=53 Mon Aug 22 12:51:49 CEST 2016
ao=5s5p5d
lev= -23.832631 -11.604442 -2.025327
exp= 3.117622 2.248195 1.831809
GAM= 0.520472
GAM3= -0.500000
CXB= 0.321944
REPA= 0.949181
REPB= 53.000000
POLYS= -21.954071
POLYP= -10.823970
POLYD= 12.522287
LPARP= -0.387987
LPARD= -1.500000
$end
$Z=54 Mon Aug 29 22:22:12 CEST 2016
ao=5s5p5d
lev= -21.969064 -11.870978 -2.697796
exp= 3.128524 2.316580 1.888452
GAM= 0.935394
GAM3= -0.800000
REPA= 1.074785
REPB= 52.500985
POLYS= -22.530281
POLYP= -16.667114
POLYD= 8.021956
LPARP= -3.435282
LPARD= -1.500000
$end
$Z=55 Thu Sep 1 23:00:45 CEST 2016
ao=5s5p
lev= -6.341379 -3.944275
exp= 0.779877 0.810404
GAM= 0.085110
GAM3= 1.500000
REPA= 0.579919
REPB= 65.029838
POLYS= -1.460631
POLYP= 15.879494
LPARP= -7.035550
$end
$Z=56 Thu Sep 1 23:06:30 CEST 2016
ao=5s5p4d
lev= -6.452630 -3.975353 -2.305768
exp= 1.387083 0.532658 0.853415
GAM= 0.137819
GAM3= 1.500000
REPA= 0.606485
REPB= 46.532974
POLYS= -5.468018
POLYP= 4.368854
POLYD= 14.328052
LPARP= -8.801363
$end
$Z=57 Tue Aug 30 00:04:23 CEST 2016
ao=5d6s6p
lev= -5.872226 -6.500000 -0.727921
exp= 3.000000 1.492677 1.350000
GAM= 0.495969
GAM3= 1.500000
REPA= 1.311200
REPB= 48.337542
POLYS= -3.988102
POLYP= 40.847293
POLYD= -44.208463
LPARP= -1.500000
LPARD= -6.396752
$end
$Z=58 Tue Aug 30 10:12:13 CEST 2016
ao=5d6s6p
lev= -5.032003 -6.275363 0.291196
exp= 3.000000 1.553483 1.380859
GAM= 0.350000
GAM3= 1.200000
REPA= 0.839861
REPB= 30.638143
POLYS= 6.148475
POLYP= 42.873822
POLYD= -36.440945
LPARP= -1.500000
LPARD= -5.245538
$end
$Z=59 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.944984 -6.271128 0.241817
exp= 2.992307 1.578839 1.385620
GAM= 0.342306
GAM3= 1.200000
REPA= 0.847281
REPB= 34.130718
POLYS= 7.806576
POLYP= 42.846148
POLYD= -36.021673
LPARP= -1.500000
LPARD= -5.064761
$end
$Z=60 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.857964 -6.266893 0.192438
exp= 2.984614 1.604196 1.390381
GAM= 0.334612
GAM3= 1.200000
REPA= 0.854701
REPB= 37.623294
POLYS= 9.464678
POLYP= 42.818474
POLYD= -35.602402
LPARP= -1.500000
LPARD= -4.883984
$end
$Z=61 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.770945 -6.262657 0.143059
exp= 2.976922 1.629552 1.395142
GAM= 0.326917
GAM3= 1.200000
REPA= 0.862121
REPB= 41.115870
POLYS= 11.122779
POLYP= 42.790801
POLYD= -35.183130
LPARP= -1.500000
LPARD= -4.703207
$end
$Z=62 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.683925 -6.258422 0.093680
exp= 2.969229 1.654909 1.399903
GAM= 0.319223
GAM3= 1.200000
REPA= 0.869541
REPB= 44.608445
POLYS= 12.780881
POLYP= 42.763127
POLYD= -34.763859
LPARP= -1.500000
LPARD= -4.522429
$end
$Z=63 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.596906 -6.254187 0.044301
exp= 2.961536 1.680265 1.404664
GAM= 0.311529
GAM3= 1.200000
REPA= 0.876961
REPB= 48.101021
POLYS= 14.438982
POLYP= 42.735454
POLYD= -34.344587
LPARP= -1.500000
LPARD= -4.341652
$end
$Z=64 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.509886 -6.249952 -0.005078
exp= 2.953843 1.705622 1.409425
GAM= 0.303835
GAM3= 1.200000
REPA= 0.884381
REPB= 51.593596
POLYS= 16.097083
POLYP= 42.707780
POLYD= -33.925315
LPARP= -1.500000
LPARD= -4.160875
$end
$Z=65 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.422867 -6.245716 -0.054457
exp= 2.946150 1.730979 1.414186
GAM= 0.296140
GAM3= 1.200000
REPA= 0.891801
REPB= 55.086172
POLYS= 17.755185
POLYP= 42.680106
POLYD= -33.506044
LPARP= -1.500000
LPARD= -3.980098
$end
$Z=66 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.335848 -6.241481 -0.103836
exp= 2.938457 1.756335 1.418947
GAM= 0.288446
GAM3= 1.200000
REPA= 0.899221
REPB= 58.578748
POLYS= 19.413286
POLYP= 42.652433
POLYD= -33.086772
LPARP= -1.500000
LPARD= -3.799321
$end
$Z=67 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.248828 -6.237246 -0.153215
exp= 2.930765 1.781692 1.423708
GAM= 0.280752
GAM3= 1.200000
REPA= 0.906641
REPB= 62.071323
POLYS= 21.071387
POLYP= 42.624759
POLYD= -32.667501
LPARP= -1.500000
LPARD= -3.618544
$end
$Z=68 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.161809 -6.233011 -0.202593
exp= 2.923072 1.807048 1.428469
GAM= 0.273058
GAM3= 1.200000
REPA= 0.914061
REPB= 65.563899
POLYS= 22.729489
POLYP= 42.597085
POLYD= -32.248229
LPARP= -1.500000
LPARD= -3.437767
$end
$Z=69 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -4.074789 -6.228775 -0.251972
exp= 2.915379 1.832405 1.433230
GAM= 0.265364
GAM3= 1.200000
REPA= 0.921481
REPB= 69.056474
POLYS= 24.387590
POLYP= 42.569412
POLYD= -31.828957
LPARP= -1.500000
LPARD= -3.256989
$end
$Z=70 Mon Aug 1 19:25:34 CEST 2016
ao=5d6s6p
lev= -3.987770 -6.224540 -0.301351
exp= 2.907686 1.857761 1.437991
GAM= 0.257669
GAM3= 1.200000
REPA= 0.928901
REPB= 72.549050
POLYS= 26.045692
POLYP= 42.541738
POLYD= -31.409686
LPARP= -1.500000
LPARD= -3.076212
$end
$Z=71 Tue Aug 30 10:12:13 CEST 2016
ao=5d6s6p
lev= -3.900750 -6.220305 -0.350730
exp= 2.899993 1.883118 1.442752
GAM= 0.249975
GAM3= 1.200000
REPA= 0.936321
REPB= 76.041625
POLYS= 27.703793
POLYP= 42.514065
POLYD= -30.990414
LPARP= -1.500000
LPARD= -2.895435
$end
$Z=72 Tue Aug 30 04:10:19 CEST 2016
ao=5d6s6p
lev= -4.360558 -5.910623 -2.814338
exp= 2.466693 2.039390 1.450000
GAM= 0.269977
GAM3= 0.847011
REPA= 0.853744
REPB= 55.222897
POLYS= 15.014122
POLYP= 22.898249
POLYD= -21.116286
LPARP= -1.500000
LPARD= -1.485678
$end
$Z=73 Tue Aug 30 16:41:19 CEST 2016
ao=5d6s6p
lev= -9.232014 -8.600553 -0.252865
exp= 2.177327 1.692963 1.400000
GAM= 0.239696
GAM3= 0.064592
REPA= 0.971873
REPB= 63.743065
POLYS= 29.782424
POLYP= 36.420564
POLYD= -23.077812
LPARP= -1.500000
LPARD= -1.870583
$end
$Z=74 Tue Aug 30 17:50:56 CEST 2016
ao=5d6s6p
lev= -8.997799 -2.878936 -3.369287
exp= 2.300752 2.096013 1.400000
GAM= 0.243663
GAM3= -0.014599
REPA= 0.992643
REPB= 74.000000
POLYS= 35.195571
POLYP= 18.760746
POLYD= -17.030630
LPARP= -1.500000
LPARD= 0.130920
$end
$Z=75 Tue Aug 30 17:58:56 CEST 2016
ao=5d6s6p
lev= -7.858164 -6.430285 -5.165147
exp= 2.470782 2.220548 1.450000
GAM= 0.362512
GAM3= 0.300000
REPA= 1.132106
REPB= 75.000000
POLYS= 23.560994
POLYP= -0.067497
POLYD= -23.115824
LPARP= -2.000000
LPARD= 2.507095
$end
$Z=76 Tue Aug 30 18:12:17 CEST 2016
ao=5d6s6p
lev= -10.716969 -3.655133 -7.060522
exp= 2.734340 2.365840 1.650000
GAM= 0.354318
GAM3= -0.170295
REPA= 1.118216
REPB= 76.000000
POLYS= 24.928002
POLYP= -4.330556
POLYD= -19.564083
LPARP= -1.000000
LPARD= -0.262294
$end
$Z=77 Tue Aug 30 19:00:14 CEST 2016
ao=5d6s6p
lev= -12.054598 -5.686006 -6.208990
exp= 2.797508 2.274300 1.650000
GAM= 0.290898
GAM3= 0.965726
REPA= 1.245003
REPB= 77.000000
POLYS= 25.774929
POLYP= -0.704597
POLYD= -21.172493
LPARP= -1.500000
LPARD= 3.805255
$end
$Z=78 Wed Aug 31 01:41:36 CEST 2016
ao=5d6s6p
lev= -11.571582 -7.184794 -5.080419
exp= 2.807068 2.341428 1.650000
GAM= 0.370447
GAM3= 1.092759
REPA= 1.304590
REPB= 78.000000
POLYS= 38.415536
POLYP= -0.665483
POLYD= -22.169385
LPARP= -2.000000
LPARD= 0.996400
$end
$Z=79 Tue Aug 30 21:57:24 CEST 2016
ao=5d6s6p
lev= -10.047575 -6.530840 -3.296026
exp= 3.117733 2.325119 1.750000
GAM= 0.496380
GAM3= 0.123512
REPA= 1.293034
REPB= 79.000000
POLYS= -11.443658
POLYP= -5.119735
POLYD= -11.067532
LPARP= -1.500000
LPARD= -4.380921
$end
$Z=80 Tue Aug 30 21:59:42 CEST 2016
ao=6s6p
lev= -12.452637 -4.169731
exp= 2.062597 1.721925
GAM= 0.334997
GAM3= -0.267745
REPA= 1.181865
REPB= 80.000000
POLYS= -6.581368
POLYP= 3.995243
LPARP= -4.204099
$end
$Z=81 Tue Aug 30 22:14:23 CEST 2016
ao=6s6p
lev= -12.563376 -5.131043
exp= 2.647541 1.717991
GAM= 0.671316
GAM3= 0.936157
REPA= 0.976397
REPB= 81.000000
POLYS= -2.193199
POLYP= 0.060451
LPARP= -8.101017
$end
$Z=82 Wed Aug 31 00:32:19 CEST 2016
ao=6s6p
lev= -14.496335 -5.848584
exp= 2.847707 2.068091
GAM= 1.000000
GAM3= 1.500000
REPA= 0.988859
REPB= 79.578302
POLYS= -10.874138
POLYP= -6.034796
LPARP= -7.925216
$end
$Z=83 Wed Aug 31 00:39:42 CEST 2016
ao=6s6p
lev= -18.199529 -6.735929
exp= 2.895660 2.256279
GAM= 0.944879
GAM3= 0.877488
REPA= 1.047194
REPB= 83.000000
POLYS= -20.410234
POLYP= -9.424568
LPARP= -7.150589
$end
$Z=84 Wed Aug 31 00:47:41 CEST 2016
ao=6s6p5d
lev= -23.908422 -8.889548 -0.921251
exp= 3.150662 2.382063 1.241625
GAM= 1.091248
GAM3= -0.035874
REPA= 1.013118
REPB= 84.000000
POLYS= -18.477865
POLYP= -14.037423
POLYD= 13.809093
LPARP= -3.955914
$end
$Z=85 Wed Aug 31 00:56:17 CEST 2016
ao=6s6p5d
lev= -21.752193 -10.031093 -0.852571
exp= 3.516922 2.392024 1.380239
GAM= 1.264162
GAM3= -0.860502
CXB= 0.220000
REPA= 0.964652
REPB= 85.000000
POLYS= -21.965390
POLYP= -12.804436
POLYD= 16.836546
LPARP= -3.402676
$end
$Z=86 Wed Aug 31 00:56:17 CEST 2016
ao=6s6p5d
lev= -18.381647 -10.236606 -0.973687
exp= 3.520683 2.535389 1.418875
GAM= 0.798170
GAM3= -0.838429
REPA= 0.998641
REPB= 86.000000
POLYS= -22.139701
POLYP= -20.539955
POLYD= 17.249637
LPARP= -2.380762
$end
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