! Date  2020-12-10
!
! Number of variables =  920
! Number of equations    =  371493
! LARS implementation of LASSO used
! LASSO alpha =  0.001
! RMS force error =  [ 9.03983044]
! max abs variable =  380.899562467
! number of fitting vars =  736
! Bayesian Information Criterion =   [ 1645227.41757142]
! Using weighting file:  new_weight.dat
!
USECOUL: false
FITCOUL: false
USEPOVR: false
FITPOVR: false
USE3BCH: true
USE4BCH: false

PAIRTYP: CHEBYSHEV  24 4 0 -1 1

ATOM TYPES: 4

# TYPEIDX #	# ATM_TYP #	# ATMCHRG #	# ATMMASS #
0		C		0		12.011
1		H		0		1.0079
2		O		0		15.9994
3		N		0		14.007

ATOM PAIRS: 10

# PAIRIDX #	# ATM_TY1 #	# ATM_TY1 #	# S_MINIM #	# S_MAXIM #	# S_DELTA #	# CHBDIST #	# MORSE_LAMBDA #
	0               C               C               1.089           4               0.1             MORSE           1.54            
	1               H               H               0.678           4               0.1             MORSE           0.74            
	2               O               O               1.111           4               0.1             MORSE           1.21            
	3               N               N               1.035           4               0.1             MORSE           1.35            
	4               C               H               0.651           4               0.1             MORSE           1.09            
	5               C               O               1.054           4               0.1             MORSE           1.16            
	6               C               N               0.997           4               0.1             MORSE           1.48            
	7               H               O               0.648           4               0.1             MORSE           0.97            
	8               H               N               0.622           4               0.1             MORSE           1.01            
	9               O               N               0.982           4               0.1             MORSE           1.27            

PAIR CHEBYSHEV PENALTY DIST: 0.0002
PAIR CHEBYSHEV PENALTY SCALING: 1.0E6
PAIR CHEBYSHEV CUBIC SCALING: 1.0

FCUT TYPE: TERSOFF 0.5

SPECIAL 3B S_MAXIM: SPECIFIC 20
CCCCCC CC CC CC 3.00000 3.00000 3.00000 
CCCHCH CC CH CH 3.00000 3.00000 3.00000 
CCCOCO CC CO CO 3.00000 3.00000 3.00000 
CCCNCN CC CN CN 3.00000 3.00000 3.00000 
CHCHHH CH CH HH 3.00000 3.00000 3.00000 
CHCOHO CH CO HO 3.00000 3.00000 3.00000 
CHCNHN CH CN HN 3.00000 3.00000 3.00000 
COCOOO CO CO OO 3.00000 3.00000 3.00000 
COCNON CN CO ON 3.00000 3.00000 3.00000 
CNCNNN CN CN NN 3.00000 3.00000 3.00000 
HHHHHH HH HH HH 3.00000 3.00000 3.00000 
HHHOHO HH HO HO 3.00000 3.00000 3.00000 
HHHNHN HH HN HN 3.00000 3.00000 3.00000 
HOHOOO HO HO OO 3.00000 3.00000 3.00000 
HOHNON HN HO ON 3.00000 3.00000 3.00000 
HNHNNN HN HN NN 3.00000 3.00000 3.00000 
OOOOOO OO OO OO 3.00000 3.00000 3.00000 
OOONON ON ON OO 3.00000 3.00000 3.00000 
ONONNN NN ON ON 3.00000 3.00000 3.00000 
NNNNNN NN NN NN 3.00000 3.00000 3.00000 

ATOM PAIR TRIPLETS: 20
ATOM PAIR QUADRUPLETS: 0

PAIR CHEBYSHEV PARAMS 

PAIRTYPE PARAMS: 0 C C

0 -34.033516807213189
1 15.462397220919005
2 -17.949068660987447
3 18.659909905032631
4 -16.913937025921545
5 14.750638410642376
6 -12.531481535246538
7 11.676252182026808
8 -10.037949210541028
9 8.416940805876715
10 -7.1032176267220812
11 5.7631917632973142
12 -4.6013097275314303
13 3.6614843634095058
14 -2.7463347697150371
15 2.0031435186480953
16 -1.4777240843971329
17 1.0127230710385007
18 -0.62487199319655962
19 0.39830520249293289
20 -0.25461648588474239
21 0.13150576357992844
22 -0.053979333529651001
23 0.028965933147168908
 
PAIRTYPE PARAMS: 1 H H

0 0.10744781857372657
1 2.1740900571359627
2 -0.82248929427009043
3 -0.99343925384320153
4 -1.0117253257293661
5 0.0
6 -0.57167334523436131
7 0.36202924038012591
8 -0.36916617445957622
9 0.15735686798416729
10 -0.14960106127331296
11 0.35134802699895656
12 -0.10927770934065284
13 0.22363174665512264
14 -0.049428662086365011
15 0.2375419747930716
16 -0.0042614834767271915
17 0.082183422232976908
18 -0.071098116004948517
19 0.017769166733962571
20 -0.071171799618011927
21 -0.017201336886783523
22 -0.032873768018995532
23 0.012291737729482938
 
PAIRTYPE PARAMS: 2 O O

0 -17.926652957146061
1 9.3003660150793976
2 -10.236006483271293
3 8.5828556562656395
4 -8.8221291663695496
5 7.7598096917352208
6 -3.6972543827509936
7 3.7627103113808964
8 -4.3447156279373358
9 2.7030772309468092
10 -1.0099328167304082
11 0.83438955684630178
12 -1.2132650364981417
13 0.71862144091552937
14 0.0
15 0.046403015860104896
16 -0.19340205475622482
17 -0.079300001990947652
18 0.16027123536830296
19 0.046068523216129378
20 0.0072458596252794327
21 -0.13801749884558762
22 0.083671423108218484
23 -0.0074833399132397758
 
PAIRTYPE PARAMS: 3 N N

0 -43.151513197848033
1 17.489970321940891
2 -19.681416688331165
3 21.633153108862111
4 -18.651133464596516
5 12.403964419746423
6 -10.049651320536388
7 10.646428387467873
8 -8.0294381846282015
9 5.1081064453481488
10 -4.266084002147057
11 3.847159779420708
12 -3.0057126641653711
13 1.9467036889217968
14 -1.527874289231244
15 1.0737596911729499
16 -0.78547665450373616
17 0.37897291326526877
18 -0.3655147858359728
19 0.25076126853018849
20 -0.16854482212652486
21 0.08033455714381528
22 -0.036576812656081703
23 0.013752928349343741
 
PAIRTYPE PARAMS: 4 C H

0 1.9819854803255701
1 14.205343808415487
2 1.7759349047202344
3 0.73146926569027382
4 -3.1566070238546913
5 2.1091550302756668
6 -3.9569216949125123
7 2.3527344570841811
8 -1.0602226220304574
9 1.5700217965919403
10 -1.8127189967577224
11 1.504729175157318
12 -1.1644572184125412
13 0.88028532155195416
14 -0.86589424636711587
15 0.73286183791752357
16 -0.49336501862221083
17 0.4275119201278349
18 -0.27378980553892673
19 0.18315669785412095
20 -0.16000862600689694
21 0.07236973976012484
22 -0.030950340616445794
23 0.021702066025888568
 
PAIRTYPE PARAMS: 5 C O

0 -29.739250423089331
1 11.284115611896519
2 -10.670825948243984
3 18.247178660581607
4 -14.950123806904552
5 12.121043119857665
6 -10.247549289671561
7 10.349494935505874
8 -9.1752219945920039
9 7.6518665634501231
10 -6.4592035533685088
11 5.6227354053549776
12 -4.6558706164275065
13 3.7605080925680641
14 -2.9235095682876961
15 2.267929149526688
16 -1.7663870186689725
17 1.3054094747842218
18 -0.89274112444185361
19 0.53975481162641048
20 -0.34835651614242413
21 0.16052203068869966
22 -0.084098252997817091
23 -0.003676742588397011
 
PAIRTYPE PARAMS: 6 C N

0 -13.700142182329467
1 14.770755762859585
2 1.9958067407489721
3 17.323638871327308
4 -0.82449925662753476
5 11.56470280106385
6 0.0
7 8.3598925979014815
8 -1.9438032199683601
9 4.4314643141011896
10 -1.5659135404026445
11 2.6095726622100108
12 -1.7998468875956068
13 0.77567198132661286
14 -1.6015922864429395
15 -0.14533859026317525
16 -1.1783184133140847
17 -0.37267642522759498
18 -0.67103279928604154
19 -0.41353221563146436
20 -0.26961142462224058
21 -0.19993120552646937
22 -0.067832760182230931
23 -0.091541418563446691
 
PAIRTYPE PARAMS: 7 H O

0 4.4493427384434394
1 11.788023195306339
2 7.3783466721980888
3 2.6663324796657504
4 -1.6549059529731398
5 2.007077113300725
6 -1.7269557991814239
7 1.0015680813936085
8 -1.187372112753543
9 1.3211008094431091
10 -1.180624281846856
11 1.0188756354877997
12 -0.96743047202878008
13 0.81434110371874802
14 -0.71302250419818625
15 0.57994351720706971
16 -0.46235856436575368
17 0.36276038708716701
18 -0.31450002295832696
19 0.20119421372248272
20 -0.12264593279787704
21 0.094223226604487245
22 -0.03278713535461944
23 0.048745213058961123
 
PAIRTYPE PARAMS: 8 H N

0 10.926792885532635
1 7.7273611894632035
2 10.038588082034613
3 -0.71889811812539473
4 3.2497135674130702
5 -1.5263179191864056
6 0.85657259908815331
7 -1.4890312873837324
8 1.6969049666745664
9 -0.94410813009128602
10 0.69849158447414705
11 -0.63310290702655081
12 0.55312699479719707
13 -0.49017766398351442
14 0.26892766653178579
15 -0.19582198243252694
16 0.18712365101265321
17 -0.12392697498655136
18 0.12085401571782803
19 -0.075898936480401816
20 0.039156476588702367
21 -0.055578292833086615
22 0.017405403769811818
23 -0.012583385827316131
 
PAIRTYPE PARAMS: 9 O N

0 -125.68378007220277
1 23.059449115057113
2 -84.9332632945152
3 38.494368510866643
4 -70.169133232760942
5 42.468961446199636
6 -45.365038663031513
7 35.944228483945722
8 -40.21708570711931
9 27.897206492145408
10 -27.83831360467666
11 18.027506226757726
12 -23.500937125838607
13 12.799090824152055
14 -13.300435351939798
15 9.4704899369169997
16 -7.2371309968959068
17 6.912573517525173
18 -2.8952909199413357
19 3.762911438587683
20 -1.1378504634782622
21 1.9418444583709928
22 -0.1185237885171801
23 0.46172192842081544
 
TRIPLET CHEBYSHEV PARAMS 

TRIPLETTYPE PARAMS:
   INDEX: 0 ATOMS: C C C
   PAIRS: CC CC CC UNIQUE: 16 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        2.1712799480608194
      1       1  0  1         0               0        2.1712799480608194
      2       1  1  0         0               0        2.1712799480608194
      3       0  1  2         3               1        0.67895613791640463
      4       1  0  2         3               1        0.67895613791640463
      5       0  2  1         3               1        0.67895613791640463
      6       2  0  1         3               1        0.67895613791640463
      7       1  2  0         3               1        0.67895613791640463
      8       2  1  0         3               1        0.67895613791640463
      9       0  1  3         9               2        -0.7197735584640842
      10      1  0  3         9               2        -0.7197735584640842
      11      0  3  1         9               2        -0.7197735584640842
      12      3  0  1         9               2        -0.7197735584640842
      13      1  3  0         9               2        -0.7197735584640842
      14      3  1  0         9               2        -0.7197735584640842
      15      0  2  2         15              3        3.6797124042276472
      16      2  0  2         15              3        3.6797124042276472
      17      2  2  0         15              3        3.6797124042276472
      18      0  2  3         18              4        2.7933090947761912
      19      2  0  3         18              4        2.7933090947761912
      20      0  3  2         18              4        2.7933090947761912
      21      3  0  2         18              4        2.7933090947761912
      22      2  3  0         18              4        2.7933090947761912
      23      3  2  0         18              4        2.7933090947761912
      24      0  3  3         24              5        -0.87616623979128605
      25      3  0  3         24              5        -0.87616623979128605
      26      3  3  0         24              5        -0.87616623979128605
      27      1  1  1         27              6        0.0
      28      1  1  2         28              7        0.0
      29      1  2  1         28              7        0.0
      30      2  1  1         28              7        0.0
      31      1  1  3         31              8        0.4347151193662756
      32      1  3  1         31              8        0.4347151193662756
      33      3  1  1         31              8        0.4347151193662756
      34      1  2  2         34              9        -1.1573899604913116
      35      2  1  2         34              9        -1.1573899604913116
      36      2  2  1         34              9        -1.1573899604913116
      37      1  2  3         37              10       -1.601938905285059
      38      2  1  3         37              10       -1.601938905285059
      39      1  3  2         37              10       -1.601938905285059
      40      3  1  2         37              10       -1.601938905285059
      41      2  3  1         37              10       -1.601938905285059
      42      3  2  1         37              10       -1.601938905285059
      43      1  3  3         43              11       0.0
      44      3  1  3         43              11       0.0
      45      3  3  1         43              11       0.0
      46      2  2  2         46              12       9.3079165261504944
      47      2  2  3         47              13       2.0942945183191406
      48      2  3  2         47              13       2.0942945183191406
      49      3  2  2         47              13       2.0942945183191406
      50      2  3  3         50              14       -1.8089725622930817
      51      3  2  3         50              14       -1.8089725622930817
      52      3  3  2         50              14       -1.8089725622930817
      53      3  3  3         53              15       -0.13874986110511756

TRIPLETTYPE PARAMS:
   INDEX: 1 ATOMS: C C H
   PAIRS: CC CH CH UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       0  1  2         1               1        3.9476669779208144
      2       0  2  1         1               1        3.9476669779208144
      3       0  1  3         3               2        -3.0517862180874666
      4       0  3  1         3               2        -3.0517862180874666
      5       0  2  2         5               3        17.545147653420319
      6       0  2  3         6               4        3.0070318614777736
      7       0  3  2         6               4        3.0070318614777736
      8       0  3  3         8               5        -2.6557016977322863
      9       1  0  1         9               6        7.1211059839636803
      10      1  1  0         9               6        7.1211059839636803
      11      1  0  2         11              7        -1.3973838521587663
      12      1  2  0         11              7        -1.3973838521587663
      13      1  0  3         13              8        4.7117253216692472
      14      1  3  0         13              8        4.7117253216692472
      15      1  1  1         15              9        13.080551844076394
      16      1  1  2         16              10       0.0
      17      1  2  1         16              10       0.0
      18      1  1  3         18              11       0.0
      19      1  3  1         18              11       0.0
      20      1  2  2         20              12       -9.2746086144169126
      21      1  2  3         21              13       -1.6439361740659131
      22      1  3  2         21              13       -1.6439361740659131
      23      1  3  3         23              14       -5.1564642537935104
      24      2  0  1         24              15       -2.7782049217767608
      25      2  1  0         24              15       -2.7782049217767608
      26      2  0  2         26              16       3.9980132775174857
      27      2  2  0         26              16       3.9980132775174857
      28      2  0  3         28              17       -0.44078643266035983
      29      2  3  0         28              17       -0.44078643266035983
      30      2  1  1         30              18       -17.872237332117887
      31      2  1  2         31              19       1.3015527135497305
      32      2  2  1         31              19       1.3015527135497305
      33      2  1  3         33              20       -6.2693081200211189
      34      2  3  1         33              20       -6.2693081200211189
      35      2  2  2         35              21       12.222849949984036
      36      2  2  3         36              22       0.0
      37      2  3  2         36              22       0.0
      38      2  3  3         38              23       -1.397429490536976
      39      3  0  1         39              24       -0.50986167387643355
      40      3  1  0         39              24       -0.50986167387643355
      41      3  0  2         41              25       4.9185449576149614
      42      3  2  0         41              25       4.9185449576149614
      43      3  0  3         43              26       2.1149588585389596
      44      3  3  0         43              26       2.1149588585389596
      45      3  1  1         45              27       0.0
      46      3  1  2         46              28       3.8869826875238833
      47      3  2  1         46              28       3.8869826875238833
      48      3  1  3         48              29       0.0
      49      3  3  1         48              29       0.0
      50      3  2  2         50              30       4.8691741546181087
      51      3  2  3         51              31       0.0
      52      3  3  2         51              31       0.0
      53      3  3  3         53              32       -2.7213960584291685

TRIPLETTYPE PARAMS:
   INDEX: 2 ATOMS: C C O
   PAIRS: CC CO CO UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        12.265301366912306
      1       0  1  2         1               1        -6.7453946833440535
      2       0  2  1         1               1        -6.7453946833440535
      3       0  1  3         3               2        -3.843623227773687
      4       0  3  1         3               2        -3.843623227773687
      5       0  2  2         5               3        2.0929603118005939
      6       0  2  3         6               4        1.3155054111210098
      7       0  3  2         6               4        1.3155054111210098
      8       0  3  3         8               5        -3.2969297510324362
      9       1  0  1         9               6        0.0
      10      1  1  0         9               6        0.0
      11      1  0  2         11              7        5.8530906676648558
      12      1  2  0         11              7        5.8530906676648558
      13      1  0  3         13              8        -0.80279179825181701
      14      1  3  0         13              8        -0.80279179825181701
      15      1  1  1         15              9        0.0
      16      1  1  2         16              10       0.0
      17      1  2  1         16              10       0.0
      18      1  1  3         18              11       4.9651128371434519
      19      1  3  1         18              11       4.9651128371434519
      20      1  2  2         20              12       0.0
      21      1  2  3         21              13       -3.2290516735107784
      22      1  3  2         21              13       -3.2290516735107784
      23      1  3  3         23              14       0.0
      24      2  0  1         24              15       -12.680032931631827
      25      2  1  0         24              15       -12.680032931631827
      26      2  0  2         26              16       0.39048189340096884
      27      2  2  0         26              16       0.39048189340096884
      28      2  0  3         28              17       2.0527433951489433
      29      2  3  0         28              17       2.0527433951489433
      30      2  1  1         30              18       0.0
      31      2  1  2         31              19       -13.506022403826313
      32      2  2  1         31              19       -13.506022403826313
      33      2  1  3         33              20       -9.3543837057855761
      34      2  3  1         33              20       -9.3543837057855761
      35      2  2  2         35              21       3.3618204619636018
      36      2  2  3         36              22       2.316228581005114
      37      2  3  2         36              22       2.316228581005114
      38      2  3  3         38              23       -8.2024507153512953
      39      3  0  1         39              24       5.9256833274070324
      40      3  1  0         39              24       5.9256833274070324
      41      3  0  2         41              25       2.2976883627356077
      42      3  2  0         41              25       2.2976883627356077
      43      3  0  3         43              26       2.5113777690435861
      44      3  3  0         43              26       2.5113777690435861
      45      3  1  1         45              27       -4.7948271223486314
      46      3  1  2         46              28       1.6353963907734186
      47      3  2  1         46              28       1.6353963907734186
      48      3  1  3         48              29       0.0
      49      3  3  1         48              29       0.0
      50      3  2  2         50              30       -2.0035021924963994
      51      3  2  3         51              31       0.0
      52      3  3  2         51              31       0.0
      53      3  3  3         53              32       -0.19035474967052532

TRIPLETTYPE PARAMS:
   INDEX: 3 ATOMS: C C N
   PAIRS: CC CN CN UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        -2.4181258705385398
      1       0  1  2         1               1        7.6774012999267596
      2       0  2  1         1               1        7.6774012999267596
      3       0  1  3         3               2        0.63904007521720163
      4       0  3  1         3               2        0.63904007521720163
      5       0  2  2         5               3        -0.75046114506020889
      6       0  2  3         6               4        0.90686893312178496
      7       0  3  2         6               4        0.90686893312178496
      8       0  3  3         8               5        -0.79887234556758646
      9       1  0  1         9               6        0.0
      10      1  1  0         9               6        0.0
      11      1  0  2         11              7        -0.37704577697365488
      12      1  2  0         11              7        -0.37704577697365488
      13      1  0  3         13              8        3.4982551137742637
      14      1  3  0         13              8        3.4982551137742637
      15      1  1  1         15              9        -13.717366047834883
      16      1  1  2         16              10       -11.372508693262068
      17      1  2  1         16              10       -11.372508693262068
      18      1  1  3         18              11       0.0
      19      1  3  1         18              11       0.0
      20      1  2  2         20              12       -5.7181553122899906
      21      1  2  3         21              13       -0.32176105991427861
      22      1  3  2         21              13       -0.32176105991427861
      23      1  3  3         23              14       -1.3906310357572982
      24      2  0  1         24              15       0.53610698791799472
      25      2  1  0         24              15       0.53610698791799472
      26      2  0  2         26              16       4.0290584414968036
      27      2  2  0         26              16       4.0290584414968036
      28      2  0  3         28              17       1.5099215758674895
      29      2  3  0         28              17       1.5099215758674895
      30      2  1  1         30              18       0.0
      31      2  1  2         31              19       0.0
      32      2  2  1         31              19       0.0
      33      2  1  3         33              20       -3.8587170676494118
      34      2  3  1         33              20       -3.8587170676494118
      35      2  2  2         35              21       10.374578150003183
      36      2  2  3         36              22       -2.6459892838152257
      37      2  3  2         36              22       -2.6459892838152257
      38      2  3  3         38              23       -1.7418927569022808
      39      3  0  1         39              24       2.0324495520512769
      40      3  1  0         39              24       2.0324495520512769
      41      3  0  2         41              25       2.1161854078802333
      42      3  2  0         41              25       2.1161854078802333
      43      3  0  3         43              26       3.2063330756662434
      44      3  3  0         43              26       3.2063330756662434
      45      3  1  1         45              27       11.087564841141816
      46      3  1  2         46              28       -7.4957725749841018
      47      3  2  1         46              28       -7.4957725749841018
      48      3  1  3         48              29       11.602967058523594
      49      3  3  1         48              29       11.602967058523594
      50      3  2  2         50              30       0.0
      51      3  2  3         51              31       -0.63362401130225265
      52      3  3  2         51              31       -0.63362401130225265
      53      3  3  3         53              32       6.2438401693619419

TRIPLETTYPE PARAMS:
   INDEX: 4 ATOMS: C H H
   PAIRS: CH CH HH UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        -0.814942184996442
      1       1  0  1         0               0        -0.814942184996442
      2       0  1  2         2               1        3.6384265291578455
      3       1  0  2         2               1        3.6384265291578455
      4       0  1  3         4               2        0.021890746844122028
      5       1  0  3         4               2        0.021890746844122028
      6       0  2  1         6               3        -1.0555275135512563
      7       2  0  1         6               3        -1.0555275135512563
      8       0  2  2         8               4        3.4368056991994349
      9       2  0  2         8               4        3.4368056991994349
      10      0  2  3         10              5        0.34744360280655873
      11      2  0  3         10              5        0.34744360280655873
      12      0  3  1         12              6        0.82170853746055161
      13      3  0  1         12              6        0.82170853746055161
      14      0  3  2         14              7        5.02882693939174
      15      3  0  2         14              7        5.02882693939174
      16      0  3  3         16              8        1.2861136539153561
      17      3  0  3         16              8        1.2861136539153561
      18      1  1  0         18              9        -3.0513767518889057
      19      1  1  1         19              10       0.0
      20      1  1  2         20              11       4.4423019203378509
      21      1  1  3         21              12       0.0
      22      1  2  0         22              13       6.7361347636775397
      23      2  1  0         22              13       6.7361347636775397
      24      1  2  1         24              14       -0.15617601641404816
      25      2  1  1         24              14       -0.15617601641404816
      26      1  2  2         26              15       0.76770744414219216
      27      2  1  2         26              15       0.76770744414219216
      28      1  2  3         28              16       -3.153308730568221
      29      2  1  3         28              16       -3.153308730568221
      30      1  3  0         30              17       0.0
      31      3  1  0         30              17       0.0
      32      1  3  1         32              18       2.4765668700110841
      33      3  1  1         32              18       2.4765668700110841
      34      1  3  2         34              19       2.7258211057629782
      35      3  1  2         34              19       2.7258211057629782
      36      1  3  3         36              20       -0.034953567801892647
      37      3  1  3         36              20       -0.034953567801892647
      38      2  2  0         38              21       5.272112187725333
      39      2  2  1         39              22       1.4619405591881014
      40      2  2  2         40              23       4.1717479570309104
      41      2  2  3         41              24       0.67975633988121353
      42      2  3  0         42              25       2.8270577300785997
      43      3  2  0         42              25       2.8270577300785997
      44      2  3  1         44              26       1.59805537222104
      45      3  2  1         44              26       1.59805537222104
      46      2  3  2         46              27       0.6634695270481491
      47      3  2  2         46              27       0.6634695270481491
      48      2  3  3         48              28       -0.11995888411836313
      49      3  2  3         48              28       -0.11995888411836313
      50      3  3  0         50              29       -3.5803524879628128
      51      3  3  1         51              30       -2.4456850231625986
      52      3  3  2         52              31       -1.1469453572933583
      53      3  3  3         53              32       -0.02241503279814748

TRIPLETTYPE PARAMS:
   INDEX: 5 ATOMS: C H O
   PAIRS: CH CO HO UNIQUE: 54 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        6.500656496400314
      1       0  1  2         1               1        3.7493801790331345
      2       0  1  3         2               2        0.0
      3       0  2  1         3               3        -4.7147262741975711
      4       0  2  2         4               4        -2.0557295465375991
      5       0  2  3         5               5        -1.1723283559758126
      6       0  3  1         6               6        3.8910760397057742
      7       0  3  2         7               7        4.3024974955296598
      8       0  3  3         8               8        2.9902033939588035
      9       1  0  1         9               9        4.5290767854980789
      10      1  0  2         10              10       5.8965427411453257
      11      1  0  3         11              11       4.7881236332750596
      12      1  1  0         12              12       -2.5139959179109108
      13      1  1  1         13              13       0.0
      14      1  1  2         14              14       0.0
      15      1  1  3         15              15       0.0
      16      1  2  0         16              16       -3.3080554717636441
      17      1  2  1         17              17       -5.5723367060154718
      18      1  2  2         18              18       0.0
      19      1  2  3         19              19       0.0
      20      1  3  0         20              20       0.0
      21      1  3  1         21              21       0.0
      22      1  3  2         22              22       -4.2280869053832291
      23      1  3  3         23              23       -1.4009289183802638
      24      2  0  1         24              24       0.82182369788058862
      25      2  0  2         25              25       13.082595084803177
      26      2  0  3         26              26       7.149552010965933
      27      2  1  0         27              27       -8.6997652900464857
      28      2  1  1         28              28       0.0
      29      2  1  2         29              29       -9.9106495785528388
      30      2  1  3         30              30       -5.8064368917483433
      31      2  2  0         31              31       3.9393431716240492
      32      2  2  1         32              32       0.0
      33      2  2  2         33              33       5.2041676942424075
      34      2  2  3         34              34       0.0
      35      2  3  0         35              35       2.8929723118070405
      36      2  3  1         36              36       2.0742208503630026
      37      2  3  2         37              37       1.379950109539454
      38      2  3  3         38              38       -1.1244562167852703
      39      3  0  1         39              39       -2.8556600306466304
      40      3  0  2         40              40       -0.44774302121212689
      41      3  0  3         41              41       0.53384603327025848
      42      3  1  0         42              42       0.0
      43      3  1  1         43              43       0.0
      44      3  1  2         44              44       2.8562433511433234
      45      3  1  3         45              45       1.9027221737949822
      46      3  2  0         46              46       3.9727505928053013
      47      3  2  1         47              47       3.1662989069646437
      48      3  2  2         48              48       0.0
      49      3  2  3         49              49       -1.734800737556508
      50      3  3  0         50              50       2.3161820681722918
      51      3  3  1         51              51       1.1510507031017865
      52      3  3  2         52              52       -2.9056297351787008
      53      3  3  3         53              53       -1.577834715258527

TRIPLETTYPE PARAMS:
   INDEX: 6 ATOMS: C H N
   PAIRS: CH CN HN UNIQUE: 54 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        11.434900712118102
      1       0  1  2         1               1        6.1523286007647204
      2       0  1  3         2               2        6.8330335977299921
      3       0  2  1         3               3        -3.8920203844809906
      4       0  2  2         4               4        0.0
      5       0  2  3         5               5        -1.336488938795692
      6       0  3  1         6               6        0.84125876980940417
      7       0  3  2         7               7        0.64732396794882108
      8       0  3  3         8               8        0.1988099096680111
      9       1  0  1         9               9        -1.1104093902076455
      10      1  0  2         10              10       -2.5322977113228826
      11      1  0  3         11              11       0.0
      12      1  1  0         12              12       0.0
      13      1  1  1         13              13       0.0
      14      1  1  2         14              14       0.0
      15      1  1  3         15              15       0.0
      16      1  2  0         16              16       0.0
      17      1  2  1         17              17       -8.6090437206315542
      18      1  2  2         18              18       3.4117324471625468
      19      1  2  3         19              19       0.0
      20      1  3  0         20              20       0.044809273463580102
      21      1  3  1         21              21       0.0
      22      1  3  2         22              22       0.0
      23      1  3  3         23              23       -0.69967793616061602
      24      2  0  1         24              24       0.0
      25      2  0  2         25              25       13.970642471550972
      26      2  0  3         26              26       2.8161174035633421
      27      2  1  0         27              27       -8.566569787042857
      28      2  1  1         28              28       -3.2959382007146374
      29      2  1  2         29              29       -13.691371052531025
      30      2  1  3         30              30       0.0
      31      2  2  0         31              31       6.1539884352551288
      32      2  2  1         32              32       4.8321369601846698
      33      2  2  2         33              33       14.410421305355964
      34      2  2  3         34              34       0.82186524373360337
      35      2  3  0         35              35       1.708315538349233
      36      2  3  1         36              36       0.0
      37      2  3  2         37              37       0.0
      38      2  3  3         38              38       0.0
      39      3  0  1         39              39       -2.6651571095937387
      40      3  0  2         40              40       -0.39059194368541561
      41      3  0  3         41              41       -1.2706752356005211
      42      3  1  0         42              42       2.4940053001546016
      43      3  1  1         43              43       -2.7505265695450762
      44      3  1  2         44              44       4.5419862981533061
      45      3  1  3         45              45       1.9390934792443015
      46      3  2  0         46              46       1.9083898434574855
      47      3  2  1         47              47       -1.9569283942952518
      48      3  2  2         48              48       1.4482554976829871
      49      3  2  3         49              49       -1.1361207328349145
      50      3  3  0         50              50       2.0569813296400112
      51      3  3  1         51              51       0.65218740973453326
      52      3  3  2         52              52       3.2635544649619956
      53      3  3  3         53              53       0.54593573160266351

TRIPLETTYPE PARAMS:
   INDEX: 7 ATOMS: C O O
   PAIRS: CO CO OO UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        7.5252730291798358
      1       1  0  1         0               0        7.5252730291798358
      2       0  1  2         2               1        13.428258682679228
      3       1  0  2         2               1        13.428258682679228
      4       0  1  3         4               2        0.0
      5       1  0  3         4               2        0.0
      6       0  2  1         6               3        6.104463279468856
      7       2  0  1         6               3        6.104463279468856
      8       0  2  2         8               4        -6.4283404954182357
      9       2  0  2         8               4        -6.4283404954182357
      10      0  2  3         10              5        0.0
      11      2  0  3         10              5        0.0
      12      0  3  1         12              6        2.5939988753716787
      13      3  0  1         12              6        2.5939988753716787
      14      0  3  2         14              7        3.5081330370573309
      15      3  0  2         14              7        3.5081330370573309
      16      0  3  3         16              8        -0.090798527770721421
      17      3  0  3         16              8        -0.090798527770721421
      18      1  1  0         18              9        20.943044623215915
      19      1  1  1         19              10       -6.1633933125749198
      20      1  1  2         20              11       11.28026038634367
      21      1  1  3         21              12       0.0
      22      1  2  0         22              13       -3.5586810619039402
      23      2  1  0         22              13       -3.5586810619039402
      24      1  2  1         24              14       0.0
      25      2  1  1         24              14       0.0
      26      1  2  2         26              15       4.5237287514408697
      27      2  1  2         26              15       4.5237287514408697
      28      1  2  3         28              16       0.0
      29      2  1  3         28              16       0.0
      30      1  3  0         30              17       0.0
      31      3  1  0         30              17       0.0
      32      1  3  1         32              18       0.0
      33      3  1  1         32              18       0.0
      34      1  3  2         34              19       0.0
      35      3  1  2         34              19       0.0
      36      1  3  3         36              20       4.035851830365198
      37      3  1  3         36              20       4.035851830365198
      38      2  2  0         38              21       0.89197652875830213
      39      2  2  1         39              22       -4.6256817026907138
      40      2  2  2         40              23       0.0
      41      2  2  3         41              24       0.0
      42      2  3  0         42              25       4.2978929110564605
      43      3  2  0         42              25       4.2978929110564605
      44      2  3  1         44              26       0.0
      45      3  2  1         44              26       0.0
      46      2  3  2         46              27       4.5392411492801124
      47      3  2  2         46              27       4.5392411492801124
      48      2  3  3         48              28       -0.91797780936103801
      49      3  2  3         48              28       -0.91797780936103801
      50      3  3  0         50              29       2.1794011611304307
      51      3  3  1         51              30       0.0
      52      3  3  2         52              31       -1.5442326605428744
      53      3  3  3         53              32       0.0

TRIPLETTYPE PARAMS:
   INDEX: 8 ATOMS: C N O
   PAIRS: CN CO ON UNIQUE: 54 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       0  1  2         1               1        0.0
      2       0  1  3         2               2        -3.9515629293761485
      3       0  2  1         3               3        -9.9102159144888144
      4       0  2  2         4               4        -9.4184861855516058
      5       0  2  3         5               5        -7.2392664863383569
      6       0  3  1         6               6        0.0
      7       0  3  2         7               7        3.8604309375961128
      8       0  3  3         8               8        -2.6673225681038426
      9       1  0  1         9               9        18.862839164732787
      10      1  0  2         10              10       -2.2099902980705748
      11      1  0  3         11              11       -7.6115018591495716
      12      1  1  0         12              12       -8.5309082374292213
      13      1  1  1         13              13       0.0
      14      1  1  2         14              14       3.0662791628362958
      15      1  1  3         15              15       -7.7072736424530799
      16      1  2  0         16              16       7.7131979693448871
      17      1  2  1         17              17       7.8446393980526627
      18      1  2  2         18              18       0.0
      19      1  2  3         19              19       -6.3746286483454639
      20      1  3  0         20              20       -4.8242846132594011
      21      1  3  1         21              21       -8.3315662971807019
      22      1  3  2         22              22       0.0
      23      1  3  3         23              23       1.6547147986598516
      24      2  0  1         24              24       -20.899774269322059
      25      2  0  2         25              25       -7.6107758278813549
      26      2  0  3         26              26       -7.7993790444191733
      27      2  1  0         27              27       -6.6849933617592372
      28      2  1  1         28              28       2.7729388241256085
      29      2  1  2         29              29       -15.062505141942671
      30      2  1  3         30              30       0.0
      31      2  2  0         31              31       -2.4804151109016002
      32      2  2  1         32              32       -42.235282654800102
      33      2  2  2         33              33       -9.7969587066898445
      34      2  2  3         34              34       -20.766572884911259
      35      2  3  0         35              35       0.0
      36      2  3  1         36              36       -1.5376580654479923
      37      2  3  2         37              37       0.26912441717149355
      38      2  3  3         38              38       -0.51985158646508711
      39      3  0  1         39              39       7.884255249349728
      40      3  0  2         40              40       -3.4858947954638198
      41      3  0  3         41              41       -3.1681977175952509
      42      3  1  0         42              42       2.287408288681605
      43      3  1  1         43              43       6.8885248202863103
      44      3  1  2         44              44       1.0223365709176475
      45      3  1  3         45              45       -0.86840870986770591
      46      3  2  0         46              46       3.4053303980008036
      47      3  2  1         47              47       -5.9379115372188105
      48      3  2  2         48              48       0.40369425302989875
      49      3  2  3         49              49       -6.4090610277867501
      50      3  3  0         50              50       0.0
      51      3  3  1         51              51       0.0
      52      3  3  2         52              52       0.46099871970669409
      53      3  3  3         53              53       3.1353432003338244

TRIPLETTYPE PARAMS:
   INDEX: 9 ATOMS: C N N
   PAIRS: CN CN NN UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        -7.0194390055930738
      1       1  0  1         0               0        -7.0194390055930738
      2       0  1  2         2               1        -1.5674382680391599
      3       1  0  2         2               1        -1.5674382680391599
      4       0  1  3         4               2        -5.5879194349084571
      5       1  0  3         4               2        -5.5879194349084571
      6       0  2  1         6               3        10.195230431782919
      7       2  0  1         6               3        10.195230431782919
      8       0  2  2         8               4        -4.9010432983604328
      9       2  0  2         8               4        -4.9010432983604328
      10      0  2  3         10              5        1.3639100537059401
      11      2  0  3         10              5        1.3639100537059401
      12      0  3  1         12              6        -5.6407864518425059
      13      3  0  1         12              6        -5.6407864518425059
      14      0  3  2         14              7        0.77658433071015454
      15      3  0  2         14              7        0.77658433071015454
      16      0  3  3         16              8        -2.4685768178172061
      17      3  0  3         16              8        -2.4685768178172061
      18      1  1  0         18              9        -45.626254245724695
      19      1  1  1         19              10       -132.87673589910602
      20      1  1  2         20              11       -20.368477564885293
      21      1  1  3         21              12       -34.433378202727759
      22      1  2  0         22              13       0.56184291774414274
      23      2  1  0         22              13       0.56184291774414274
      24      1  2  1         24              14       0.0
      25      2  1  1         24              14       0.0
      26      1  2  2         26              15       -9.312444560014038
      27      2  1  2         26              15       -9.312444560014038
      28      1  2  3         28              16       -2.8614810762326974
      29      2  1  3         28              16       -2.8614810762326974
      30      1  3  0         30              17       -11.709478764015508
      31      3  1  0         30              17       -11.709478764015508
      32      1  3  1         32              18       -23.947956638148394
      33      3  1  1         32              18       -23.947956638148394
      34      1  3  2         34              19       0.0
      35      3  1  2         34              19       0.0
      36      1  3  3         36              20       0.0
      37      3  1  3         36              20       0.0
      38      2  2  0         38              21       7.4445357763220432
      39      2  2  1         39              22       0.0
      40      2  2  2         40              23       11.283869353005445
      41      2  2  3         41              24       -4.2503514710855228
      42      2  3  0         42              25       2.4221967718023403
      43      3  2  0         42              25       2.4221967718023403
      44      2  3  1         44              26       -7.7053390695326716
      45      3  2  1         44              26       -7.7053390695326716
      46      2  3  2         46              27       1.2746406735234885
      47      3  2  2         46              27       1.2746406735234885
      48      2  3  3         48              28       1.1773983085421789
      49      3  2  3         48              28       1.1773983085421789
      50      3  3  0         50              29       0.0
      51      3  3  1         51              30       7.3491036123875109
      52      3  3  2         52              31       7.3993553029428529
      53      3  3  3         53              32       9.4062776572880598

TRIPLETTYPE PARAMS:
   INDEX: 10 ATOMS: H H H
   PAIRS: HH HH HH UNIQUE: 16 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       1  0  1         0               0        0.0
      2       1  1  0         0               0        0.0
      3       0  1  2         3               1        0.28924203188476516
      4       1  0  2         3               1        0.28924203188476516
      5       0  2  1         3               1        0.28924203188476516
      6       2  0  1         3               1        0.28924203188476516
      7       1  2  0         3               1        0.28924203188476516
      8       2  1  0         3               1        0.28924203188476516
      9       0  1  3         9               2        0.0
      10      1  0  3         9               2        0.0
      11      0  3  1         9               2        0.0
      12      3  0  1         9               2        0.0
      13      1  3  0         9               2        0.0
      14      3  1  0         9               2        0.0
      15      0  2  2         15              3        0.0
      16      2  0  2         15              3        0.0
      17      2  2  0         15              3        0.0
      18      0  2  3         18              4        0.0
      19      2  0  3         18              4        0.0
      20      0  3  2         18              4        0.0
      21      3  0  2         18              4        0.0
      22      2  3  0         18              4        0.0
      23      3  2  0         18              4        0.0
      24      0  3  3         24              5        -0.93293986776497106
      25      3  0  3         24              5        -0.93293986776497106
      26      3  3  0         24              5        -0.93293986776497106
      27      1  1  1         27              6        0.0
      28      1  1  2         28              7        0.0
      29      1  2  1         28              7        0.0
      30      2  1  1         28              7        0.0
      31      1  1  3         31              8        0.69427487460714876
      32      1  3  1         31              8        0.69427487460714876
      33      3  1  1         31              8        0.69427487460714876
      34      1  2  2         34              9        0.0
      35      2  1  2         34              9        0.0
      36      2  2  1         34              9        0.0
      37      1  2  3         37              10       0.8500609090836736
      38      2  1  3         37              10       0.8500609090836736
      39      1  3  2         37              10       0.8500609090836736
      40      3  1  2         37              10       0.8500609090836736
      41      2  3  1         37              10       0.8500609090836736
      42      3  2  1         37              10       0.8500609090836736
      43      1  3  3         43              11       0.0
      44      3  1  3         43              11       0.0
      45      3  3  1         43              11       0.0
      46      2  2  2         46              12       0.0
      47      2  2  3         47              13       -0.7675955659154966
      48      2  3  2         47              13       -0.7675955659154966
      49      3  2  2         47              13       -0.7675955659154966
      50      2  3  3         50              14       0.0
      51      3  2  3         50              14       0.0
      52      3  3  2         50              14       0.0
      53      3  3  3         53              15       0.0

TRIPLETTYPE PARAMS:
   INDEX: 11 ATOMS: H H O
   PAIRS: HH HO HO UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       0  1  2         1               1        2.4681461258336017
      2       0  2  1         1               1        2.4681461258336017
      3       0  1  3         3               2        4.4887957345857821
      4       0  3  1         3               2        4.4887957345857821
      5       0  2  2         5               3        0.084338287586572747
      6       0  2  3         6               4        0.85925820188648183
      7       0  3  2         6               4        0.85925820188648183
      8       0  3  3         8               5        0.0
      9       1  0  1         9               6        3.8051098246116912
      10      1  1  0         9               6        3.8051098246116912
      11      1  0  2         11              7        0.66934289037403416
      12      1  2  0         11              7        0.66934289037403416
      13      1  0  3         13              8        2.0511649307508768
      14      1  3  0         13              8        2.0511649307508768
      15      1  1  1         15              9        0.0
      16      1  1  2         16              10       0.0
      17      1  2  1         16              10       0.0
      18      1  1  3         18              11       6.2082266938788626
      19      1  3  1         18              11       6.2082266938788626
      20      1  2  2         20              12       0.0
      21      1  2  3         21              13       0.0
      22      1  3  2         21              13       0.0
      23      1  3  3         23              14       -0.15948363157659204
      24      2  0  1         24              15       2.7256393072901108
      25      2  1  0         24              15       2.7256393072901108
      26      2  0  2         26              16       0.21987164056200817
      27      2  2  0         26              16       0.21987164056200817
      28      2  0  3         28              17       1.2754368836899916
      29      2  3  0         28              17       1.2754368836899916
      30      2  1  1         30              18       6.8081206908597354
      31      2  1  2         31              19       0.0
      32      2  2  1         31              19       0.0
      33      2  1  3         33              20       -3.0783699965530036
      34      2  3  1         33              20       -3.0783699965530036
      35      2  2  2         35              21       -0.60577157784576408
      36      2  2  3         36              22       0.0
      37      2  3  2         36              22       0.0
      38      2  3  3         38              23       -6.2388310389053423
      39      3  0  1         39              24       0.0
      40      3  1  0         39              24       0.0
      41      3  0  2         41              25       0.34685665978984787
      42      3  2  0         41              25       0.34685665978984787
      43      3  0  3         43              26       1.6747792084116717
      44      3  3  0         43              26       1.6747792084116717
      45      3  1  1         45              27       0.0
      46      3  1  2         46              28       0.0
      47      3  2  1         46              28       0.0
      48      3  1  3         48              29       0.35460933571914427
      49      3  3  1         48              29       0.35460933571914427
      50      3  2  2         50              30       0.12389863080073234
      51      3  2  3         51              31       0.0
      52      3  3  2         51              31       0.0
      53      3  3  3         53              32       0.0

TRIPLETTYPE PARAMS:
   INDEX: 12 ATOMS: H H N
   PAIRS: HH HN HN UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        2.3139094973099521
      1       0  1  2         1               1        2.4285727894048481
      2       0  2  1         1               1        2.4285727894048481
      3       0  1  3         3               2        2.5701127671405226
      4       0  3  1         3               2        2.5701127671405226
      5       0  2  2         5               3        -1.9652110427849221
      6       0  2  3         6               4        0.0
      7       0  3  2         6               4        0.0
      8       0  3  3         8               5        -2.0927164324913545
      9       1  0  1         9               6        0.51570991151866463
      10      1  1  0         9               6        0.51570991151866463
      11      1  0  2         11              7        0.0
      12      1  2  0         11              7        0.0
      13      1  0  3         13              8        0.0
      14      1  3  0         13              8        0.0
      15      1  1  1         15              9        0.0
      16      1  1  2         16              10       0.0
      17      1  2  1         16              10       0.0
      18      1  1  3         18              11       1.9100268480216647
      19      1  3  1         18              11       1.9100268480216647
      20      1  2  2         20              12       0.0
      21      1  2  3         21              13       0.44038873938288631
      22      1  3  2         21              13       0.44038873938288631
      23      1  3  3         23              14       -2.575074825319779
      24      2  0  1         24              15       -1.1531994235172482
      25      2  1  0         24              15       -1.1531994235172482
      26      2  0  2         26              16       2.9805914613077547
      27      2  2  0         26              16       2.9805914613077547
      28      2  0  3         28              17       1.559292225041865
      29      2  3  0         28              17       1.559292225041865
      30      2  1  1         30              18       -2.5871226799221239
      31      2  1  2         31              19       -0.5036872769237819
      32      2  2  1         31              19       -0.5036872769237819
      33      2  1  3         33              20       0.36580782739954043
      34      2  3  1         33              20       0.36580782739954043
      35      2  2  2         35              21       3.2594546762422878
      36      2  2  3         36              22       -0.32931334129622936
      37      2  3  2         36              22       -0.32931334129622936
      38      2  3  3         38              23       -0.62806753928763082
      39      3  0  1         39              24       -0.56099835178712443
      40      3  1  0         39              24       -0.56099835178712443
      41      3  0  2         41              25       0.32593851400066176
      42      3  2  0         41              25       0.32593851400066176
      43      3  0  3         43              26       0.0
      44      3  3  0         43              26       0.0
      45      3  1  1         45              27       0.0
      46      3  1  2         46              28       -0.72762575963416887
      47      3  2  1         46              28       -0.72762575963416887
      48      3  1  3         48              29       0.40972643327748015
      49      3  3  1         48              29       0.40972643327748015
      50      3  2  2         50              30       -0.23997908172914229
      51      3  2  3         51              31       0.0
      52      3  3  2         51              31       0.0
      53      3  3  3         53              32       0.0

TRIPLETTYPE PARAMS:
   INDEX: 13 ATOMS: H O O
   PAIRS: HO HO OO UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        5.6882610069867638
      1       1  0  1         0               0        5.6882610069867638
      2       0  1  2         2               1        -6.7090331838563406
      3       1  0  2         2               1        -6.7090331838563406
      4       0  1  3         4               2        0.0
      5       1  0  3         4               2        0.0
      6       0  2  1         6               3        8.7664149167778653
      7       2  0  1         6               3        8.7664149167778653
      8       0  2  2         8               4        -3.3820354109579429
      9       2  0  2         8               4        -3.3820354109579429
      10      0  2  3         10              5        2.4383242021518616
      11      2  0  3         10              5        2.4383242021518616
      12      0  3  1         12              6        -0.2668965777956992
      13      3  0  1         12              6        -0.2668965777956992
      14      0  3  2         14              7        1.9187762630909357
      15      3  0  2         14              7        1.9187762630909357
      16      0  3  3         16              8        5.9241099132147665
      17      3  0  3         16              8        5.9241099132147665
      18      1  1  0         18              9        0.0
      19      1  1  1         19              10       0.0
      20      1  1  2         20              11       -26.048583950732837
      21      1  1  3         21              12       -3.0529774535014478
      22      1  2  0         22              13       -4.5593383940778542
      23      2  1  0         22              13       -4.5593383940778542
      24      1  2  1         24              14       0.0
      25      2  1  1         24              14       0.0
      26      1  2  2         26              15       -12.347165538715288
      27      2  1  2         26              15       -12.347165538715288
      28      1  2  3         28              16       -0.63193786658724316
      29      2  1  3         28              16       -0.63193786658724316
      30      1  3  0         30              17       0.0
      31      3  1  0         30              17       0.0
      32      1  3  1         32              18       -2.102069228714265
      33      3  1  1         32              18       -2.102069228714265
      34      1  3  2         34              19       0.0
      35      3  1  2         34              19       0.0
      36      1  3  3         36              20       10.140764936298551
      37      3  1  3         36              20       10.140764936298551
      38      2  2  0         38              21       11.72724899371144
      39      2  2  1         39              22       0.0
      40      2  2  2         40              23       0.19487574279273306
      41      2  2  3         41              24       0.0
      42      2  3  0         42              25       2.1005052985236712
      43      3  2  0         42              25       2.1005052985236712
      44      2  3  1         44              26       -6.9471099505312193
      45      3  2  1         44              26       -6.9471099505312193
      46      2  3  2         46              27       0.12779732157493823
      47      3  2  2         46              27       0.12779732157493823
      48      2  3  3         48              28       0.0
      49      3  2  3         48              28       0.0
      50      3  3  0         50              29       4.356961600023622
      51      3  3  1         51              30       0.0
      52      3  3  2         52              31       7.4930467718494729
      53      3  3  3         53              32       2.013139757974153

TRIPLETTYPE PARAMS:
   INDEX: 14 ATOMS: H N O
   PAIRS: HN HO ON UNIQUE: 54 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       0  1  2         1               1        -1.7440530281535094
      2       0  1  3         2               2        2.429872344369759
      3       0  2  1         3               3        6.227930448411783
      4       0  2  2         4               4        -3.955948518234869
      5       0  2  3         5               5        1.1370159212060698
      6       0  3  1         6               6        -3.7448870982803117
      7       0  3  2         7               7        0.0
      8       0  3  3         8               8        0.0
      9       1  0  1         9               9        -3.6389299188736604
      10      1  0  2         10              10       -12.243968474141779
      11      1  0  3         11              11       -3.7305700312398455
      12      1  1  0         12              12       -17.729227782131382
      13      1  1  1         13              13       0.0
      14      1  1  2         14              14       -26.632357802797216
      15      1  1  3         15              15       1.2774795906279028
      16      1  2  0         16              16       -4.1971214469136449
      17      1  2  1         17              17       0.0
      18      1  2  2         18              18       -7.4182622713853918
      19      1  2  3         19              19       0.0
      20      1  3  0         20              20       1.3712526350000489
      21      1  3  1         21              21       0.0
      22      1  3  2         22              22       8.8291531703173263
      23      1  3  3         23              23       0.0
      24      2  0  1         24              24       13.86059895805786
      25      2  0  2         25              25       -7.3018920433213497
      26      2  0  3         26              26       7.2357620822696918
      27      2  1  0         27              27       -10.129820102292706
      28      2  1  1         28              28       0.0
      29      2  1  2         29              29       -10.996931206123993
      30      2  1  3         30              30       0.0
      31      2  2  0         31              31       5.4043315237787422
      32      2  2  1         32              32       -0.68447535473153465
      33      2  2  2         33              33       4.9646212111615009
      34      2  2  3         34              34       -1.7661152885358036
      35      2  3  0         35              35       0.0
      36      2  3  1         36              36       -18.461137586046579
      37      2  3  2         37              37       3.1646377459552464
      38      2  3  3         38              38       -8.0654818462457545
      39      3  0  1         39              39       1.9104912260159495
      40      3  0  2         40              40       0.0
      41      3  0  3         41              41       1.4947351858603448
      42      3  1  0         42              42       -9.068106067957368
      43      3  1  1         43              43       0.0
      44      3  1  2         44              44       1.0229057976249056
      45      3  1  3         45              45       5.0227009864187862
      46      3  2  0         46              46       -0.56206006967364597
      47      3  2  1         47              47       -2.179378882269682
      48      3  2  2         48              48       6.2087816617665812
      49      3  2  3         49              49       -3.8343203510207333
      50      3  3  0         50              50       3.6353912740938874
      51      3  3  1         51              51       -0.54263971468681471
      52      3  3  2         52              52       11.087091987480648
      53      3  3  3         53              53       -1.6825904121584503

TRIPLETTYPE PARAMS:
   INDEX: 15 ATOMS: H N N
   PAIRS: HN HN NN UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        22.944815196521443
      1       1  0  1         0               0        22.944815196521443
      2       0  1  2         2               1        0.0
      3       1  0  2         2               1        0.0
      4       0  1  3         4               2        8.1384842390975809
      5       1  0  3         4               2        8.1384842390975809
      6       0  2  1         6               3        2.3046675632198212
      7       2  0  1         6               3        2.3046675632198212
      8       0  2  2         8               4        -1.641945252691565
      9       2  0  2         8               4        -1.641945252691565
      10      0  2  3         10              5        3.3133563631980212
      11      2  0  3         10              5        3.3133563631980212
      12      0  3  1         12              6        10.683372254102823
      13      3  0  1         12              6        10.683372254102823
      14      0  3  2         14              7        1.7792347720003103
      15      3  0  2         14              7        1.7792347720003103
      16      0  3  3         16              8        3.7708446157462858
      17      3  0  3         16              8        3.7708446157462858
      18      1  1  0         18              9        -20.841025454643365
      19      1  1  1         19              10       0.0
      20      1  1  2         20              11       -7.654998426961888
      21      1  1  3         21              12       -2.3495332617232614
      22      1  2  0         22              13       -5.4397455193000921
      23      2  1  0         22              13       -5.4397455193000921
      24      1  2  1         24              14       -0.7593958349206491
      25      2  1  1         24              14       -0.7593958349206491
      26      1  2  2         26              15       4.5919242680183237
      27      2  1  2         26              15       4.5919242680183237
      28      1  2  3         28              16       0.0
      29      2  1  3         28              16       0.0
      30      1  3  0         30              17       -14.46814979297374
      31      3  1  0         30              17       -14.46814979297374
      32      1  3  1         32              18       -13.556836571886544
      33      3  1  1         32              18       -13.556836571886544
      34      1  3  2         34              19       -4.847365062615375
      35      3  1  2         34              19       -4.847365062615375
      36      1  3  3         36              20       -6.3598039177330685
      37      3  1  3         36              20       -6.3598039177330685
      38      2  2  0         38              21       12.055086713386963
      39      2  2  1         39              22       0.0
      40      2  2  2         40              23       12.132568352881291
      41      2  2  3         41              24       9.8987751070323569
      42      2  3  0         42              25       -4.8574568655924484
      43      3  2  0         42              25       -4.8574568655924484
      44      2  3  1         44              26       9.9799103496694084
      45      3  2  1         44              26       9.9799103496694084
      46      2  3  2         46              27       0.0
      47      3  2  2         46              27       0.0
      48      2  3  3         48              28       3.9688584462813625
      49      3  2  3         48              28       3.9688584462813625
      50      3  3  0         50              29       -10.952786933289039
      51      3  3  1         51              30       0.0
      52      3  3  2         52              31       -8.1576380127096488
      53      3  3  3         53              32       -0.70758727946099786

TRIPLETTYPE PARAMS:
   INDEX: 16 ATOMS: O O O
   PAIRS: OO OO OO UNIQUE: 16 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        2.8490038958245378
      1       1  0  1         0               0        2.8490038958245378
      2       1  1  0         0               0        2.8490038958245378
      3       0  1  2         3               1        0.0
      4       1  0  2         3               1        0.0
      5       0  2  1         3               1        0.0
      6       2  0  1         3               1        0.0
      7       1  2  0         3               1        0.0
      8       2  1  0         3               1        0.0
      9       0  1  3         9               2        -7.6630904543367473
      10      1  0  3         9               2        -7.6630904543367473
      11      0  3  1         9               2        -7.6630904543367473
      12      3  0  1         9               2        -7.6630904543367473
      13      1  3  0         9               2        -7.6630904543367473
      14      3  1  0         9               2        -7.6630904543367473
      15      0  2  2         15              3        0.0
      16      2  0  2         15              3        0.0
      17      2  2  0         15              3        0.0
      18      0  2  3         18              4        -2.1627172779783281
      19      2  0  3         18              4        -2.1627172779783281
      20      0  3  2         18              4        -2.1627172779783281
      21      3  0  2         18              4        -2.1627172779783281
      22      2  3  0         18              4        -2.1627172779783281
      23      3  2  0         18              4        -2.1627172779783281
      24      0  3  3         24              5        -0.40131198230877729
      25      3  0  3         24              5        -0.40131198230877729
      26      3  3  0         24              5        -0.40131198230877729
      27      1  1  1         27              6        0.0
      28      1  1  2         28              7        0.0
      29      1  2  1         28              7        0.0
      30      2  1  1         28              7        0.0
      31      1  1  3         31              8        -0.1054079024889754
      32      1  3  1         31              8        -0.1054079024889754
      33      3  1  1         31              8        -0.1054079024889754
      34      1  2  2         34              9        0.0
      35      2  1  2         34              9        0.0
      36      2  2  1         34              9        0.0
      37      1  2  3         37              10       -3.0189075379241053
      38      2  1  3         37              10       -3.0189075379241053
      39      1  3  2         37              10       -3.0189075379241053
      40      3  1  2         37              10       -3.0189075379241053
      41      2  3  1         37              10       -3.0189075379241053
      42      3  2  1         37              10       -3.0189075379241053
      43      1  3  3         43              11       5.8991694353050423
      44      3  1  3         43              11       5.8991694353050423
      45      3  3  1         43              11       5.8991694353050423
      46      2  2  2         46              12       0.0
      47      2  2  3         47              13       0.0
      48      2  3  2         47              13       0.0
      49      3  2  2         47              13       0.0
      50      2  3  3         50              14       0.0
      51      3  2  3         50              14       0.0
      52      3  3  2         50              14       0.0
      53      3  3  3         53              15       0.0

TRIPLETTYPE PARAMS:
   INDEX: 17 ATOMS: N O O
   PAIRS: ON ON OO UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        0.0
      1       1  0  1         0               0        0.0
      2       0  1  2         2               1        0.0
      3       1  0  2         2               1        0.0
      4       0  1  3         4               2        0.0
      5       1  0  3         4               2        0.0
      6       0  2  1         6               3        1.1437103957197432
      7       2  0  1         6               3        1.1437103957197432
      8       0  2  2         8               4        -4.9698597885708855
      9       2  0  2         8               4        -4.9698597885708855
      10      0  2  3         10              5        -0.27797733970747329
      11      2  0  3         10              5        -0.27797733970747329
      12      0  3  1         12              6        -16.013863970407115
      13      3  0  1         12              6        -16.013863970407115
      14      0  3  2         14              7        -6.8139049475371376
      15      3  0  2         14              7        -6.8139049475371376
      16      0  3  3         16              8        0.0
      17      3  0  3         16              8        0.0
      18      1  1  0         18              9        20.663237291321092
      19      1  1  1         19              10       -13.975679503041274
      20      1  1  2         20              11       0.0
      21      1  1  3         21              12       26.719308039939627
      22      1  2  0         22              13       0.0
      23      2  1  0         22              13       0.0
      24      1  2  1         24              14       0.0
      25      2  1  1         24              14       0.0
      26      1  2  2         26              15       8.6800514999983616
      27      2  1  2         26              15       8.6800514999983616
      28      1  2  3         28              16       0.0
      29      2  1  3         28              16       0.0
      30      1  3  0         30              17       0.0
      31      3  1  0         30              17       0.0
      32      1  3  1         32              18       0.0
      33      3  1  1         32              18       0.0
      34      1  3  2         34              19       -25.871149511421461
      35      3  1  2         34              19       -25.871149511421461
      36      1  3  3         36              20       17.147422679828747
      37      3  1  3         36              20       17.147422679828747
      38      2  2  0         38              21       0.0
      39      2  2  1         39              22       0.0
      40      2  2  2         40              23       0.0
      41      2  2  3         41              24       5.8748483369209383
      42      2  3  0         42              25       -0.10297376447001769
      43      3  2  0         42              25       -0.10297376447001769
      44      2  3  1         44              26       0.0
      45      3  2  1         44              26       0.0
      46      2  3  2         46              27       0.0
      47      3  2  2         46              27       0.0
      48      2  3  3         48              28       6.0989316580427007
      49      3  2  3         48              28       6.0989316580427007
      50      3  3  0         50              29       0.0
      51      3  3  1         51              30       0.0
      52      3  3  2         52              31       -29.095978675756939
      53      3  3  3         53              32       2.968029717793403

TRIPLETTYPE PARAMS:
   INDEX: 18 ATOMS: N N O
   PAIRS: NN ON ON UNIQUE: 33 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        -26.098087063295473
      1       0  1  2         1               1        1.2139128239189203
      2       0  2  1         1               1        1.2139128239189203
      3       0  1  3         3               2        -9.8862960405140363
      4       0  3  1         3               2        -9.8862960405140363
      5       0  2  2         5               3        -3.23345230479742
      6       0  2  3         6               4        3.5386443105843943
      7       0  3  2         6               4        3.5386443105843943
      8       0  3  3         8               5        0.0
      9       1  0  1         9               6        -88.00520483203843
      10      1  1  0         9               6        -88.00520483203843
      11      1  0  2         11              7        15.021764439724823
      12      1  2  0         11              7        15.021764439724823
      13      1  0  3         13              8        -29.018040217335201
      14      1  3  0         13              8        -29.018040217335201
      15      1  1  1         15              9        -380.89956246717662
      16      1  1  2         16              10       0.0
      17      1  2  1         16              10       0.0
      18      1  1  3         18              11       -84.890407685548908
      19      1  3  1         18              11       -84.890407685548908
      20      1  2  2         20              12       26.429572467247052
      21      1  2  3         21              13       15.099342211899813
      22      1  3  2         21              13       15.099342211899813
      23      1  3  3         23              14       0.0
      24      2  0  1         24              15       -2.3463519146442602
      25      2  1  0         24              15       -2.3463519146442602
      26      2  0  2         26              16       -2.9845690016140831
      27      2  2  0         26              16       -2.9845690016140831
      28      2  0  3         28              17       1.7681749372124853
      29      2  3  0         28              17       1.7681749372124853
      30      2  1  1         30              18       -9.9141418648211665
      31      2  1  2         31              19       0.0
      32      2  2  1         31              19       0.0
      33      2  1  3         33              20       -4.2002386308838728
      34      2  3  1         33              20       -4.2002386308838728
      35      2  2  2         35              21       0.0
      36      2  2  3         36              22       6.6161624866306106
      37      2  3  2         36              22       6.6161624866306106
      38      2  3  3         38              23       0.0
      39      3  0  1         39              24       0.0
      40      3  1  0         39              24       0.0
      41      3  0  2         41              25       8.4704110944105331
      42      3  2  0         41              25       8.4704110944105331
      43      3  0  3         43              26       11.161101113819385
      44      3  3  0         43              26       11.161101113819385
      45      3  1  1         45              27       0.0
      46      3  1  2         46              28       35.405711931324888
      47      3  2  1         46              28       35.405711931324888
      48      3  1  3         48              29       30.120668826057003
      49      3  3  1         48              29       30.120668826057003
      50      3  2  2         50              30       12.976637000414861
      51      3  2  3         51              31       24.886763047267742
      52      3  3  2         51              31       24.886763047267742
      53      3  3  3         53              32       21.898223648224253

TRIPLETTYPE PARAMS:
   INDEX: 19 ATOMS: N N N
   PAIRS: NN NN NN UNIQUE: 16 TOTAL: 54
     index  |  powers  |  equiv index  |  param index  |       parameter       
   ----------------------------------------------------------------------------
      0       0  1  1         0               0        -84.333898826968408
      1       1  0  1         0               0        -84.333898826968408
      2       1  1  0         0               0        -84.333898826968408
      3       0  1  2         3               1        9.657438045194926
      4       1  0  2         3               1        9.657438045194926
      5       0  2  1         3               1        9.657438045194926
      6       2  0  1         3               1        9.657438045194926
      7       1  2  0         3               1        9.657438045194926
      8       2  1  0         3               1        9.657438045194926
      9       0  1  3         9               2        -35.883366568504243
      10      1  0  3         9               2        -35.883366568504243
      11      0  3  1         9               2        -35.883366568504243
      12      3  0  1         9               2        -35.883366568504243
      13      1  3  0         9               2        -35.883366568504243
      14      3  1  0         9               2        -35.883366568504243
      15      0  2  2         15              3        -1.6869355643713437
      16      2  0  2         15              3        -1.6869355643713437
      17      2  2  0         15              3        -1.6869355643713437
      18      0  2  3         18              4        5.5702390332172635
      19      2  0  3         18              4        5.5702390332172635
      20      0  3  2         18              4        5.5702390332172635
      21      3  0  2         18              4        5.5702390332172635
      22      2  3  0         18              4        5.5702390332172635
      23      3  2  0         18              4        5.5702390332172635
      24      0  3  3         24              5        -10.822058294197427
      25      3  0  3         24              5        -10.822058294197427
      26      3  3  0         24              5        -10.822058294197427
      27      1  1  1         27              6        -243.51710882031097
      28      1  1  2         28              7        -25.499963580965975
      29      1  2  1         28              7        -25.499963580965975
      30      2  1  1         28              7        -25.499963580965975
      31      1  1  3         31              8        -11.397693959564842
      32      1  3  1         31              8        -11.397693959564842
      33      3  1  1         31              8        -11.397693959564842
      34      1  2  2         34              9        0.0
      35      2  1  2         34              9        0.0
      36      2  2  1         34              9        0.0
      37      1  2  3         37              10       -15.563976200015592
      38      2  1  3         37              10       -15.563976200015592
      39      1  3  2         37              10       -15.563976200015592
      40      3  1  2         37              10       -15.563976200015592
      41      2  3  1         37              10       -15.563976200015592
      42      3  2  1         37              10       -15.563976200015592
      43      1  3  3         43              11       27.211392780431588
      44      3  1  3         43              11       27.211392780431588
      45      3  3  1         43              11       27.211392780431588
      46      2  2  2         46              12       16.77283020286114
      47      2  2  3         47              13       5.3431152667153787
      48      2  3  2         47              13       5.3431152667153787
      49      3  2  2         47              13       5.3431152667153787
      50      2  3  3         50              14       0.64431930620454514
      51      3  2  3         50              14       0.64431930620454514
      52      3  3  2         50              14       0.64431930620454514
      53      3  3  3         53              15       24.990178390491959

QUADRUPLET CHEBYSHEV PARAMS 


PAIRMAPS: 16
0 CC
4 CH
6 CN
5 CO
4 HC
1 HH
8 HN
7 HO
6 NC
8 NH
3 NN
9 NO
5 OC
7 OH
9 ON
2 OO

TRIPMAPS: 64
0 CCCCCC
1 CCCHCH
3 CCCNCN
2 CCCOCO
1 CHCCCH
1 CHCHCC
4 CHCHHH
6 CHCNHN
5 CHCOHO
4 CHHHCH
6 CHHNCN
5 CHHOCO
3 CNCCCN
6 CNCHHN
3 CNCNCC
9 CNCNNN
8 CNCOON
6 CNHNCH
9 CNNNCN
8 CNONCO
2 COCCCO
5 COCHHO
8 COCNON
2 COCOCC
7 COCOOO
5 COHOCH
8 COONCN
7 COOOCO
4 HHCHCH
10 HHHHHH
12 HHHNHN
11 HHHOHO
6 HNCHCN
6 HNCNCH
12 HNHHHN
12 HNHNHH
15 HNHNNN
14 HNHOON
15 HNNNHN
14 HNONHO
5 HOCHCO
5 HOCOCH
11 HOHHHO
14 HOHNON
11 HOHOHH
13 HOHOOO
14 HOONHN
13 HOOOHO
9 NNCNCN
15 NNHNHN
19 NNNNNN
18 NNONON
8 ONCNCO
8 ONCOCN
14 ONHNHO
14 ONHOHN
18 ONNNON
18 ONONNN
17 ONONOO
17 ONOOON
7 OOCOCO
13 OOHOHO
17 OOONON
16 OOOOOO

NO ENERGY OFFSETS:  4
ENERGY OFFSET 1 20.8659947283
ENERGY OFFSET 2 7.61398751245
ENERGY OFFSET 3 17.5093248002
ENERGY OFFSET 4 21.0034075065
ENDFILE
