From 0297c49ce1f08fdd3fd4703e3dee3554e8867298 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 9 Apr 2019 16:37:44 +0200
Subject: [PATCH] updated Big data Large core

---
 Big_data/Large_core/data_G2.tar             | Bin 0 -> 30720 bytes
 Big_data/Large_core/data_LDA_vdz            |  68 ++++++++++++++++++++
 Big_data/Large_core/data_LDA_vqz            |  68 ++++++++++++++++++++
 Big_data/Large_core/data_LDA_vtz            |  68 ++++++++++++++++++++
 Big_data/Large_core/data_PBE_vdz            |  68 ++++++++++++++++++++
 Big_data/Large_core/data_PBE_vqz            |  68 ++++++++++++++++++++
 Big_data/Large_core/data_PBE_vtz            |  68 ++++++++++++++++++++
 Big_data/Large_core/vdz/data_CC+LDA_ful_vdz |  68 --------------------
 Big_data/Large_core/vdz/data_CC+LDA_val_vdz |  68 --------------------
 Big_data/Large_core/vdz/data_CC+PBE_ful_vdz |  68 --------------------
 Big_data/Large_core/vdz/data_CC+PBE_val_vdz |  68 --------------------
 Big_data/Large_core/vdz/data_CC_vdz         |  68 --------------------
 Big_data/Large_core/vdz/data_CC_vdz_g09     |   2 +-
 Big_data/Large_core/vdz/data_HF_vtz_g09     |  68 --------------------
 Big_data/Large_core/vdz/data_LDA_vdz        |  18 +++---
 Big_data/Large_core/vdz/data_PBE_vdz        |  18 +++---
 Big_data/Large_core/vdz/produce_data_DFT.py |  49 --------------
 Big_data/Large_core/vdz/script.sh           |  12 ----
 Big_data/Large_core/vqz/data_CC_vqz_g09     |  68 ++++++++++++++++++++
 Big_data/Large_core/vqz/data_HF_vqz_g09     |  68 ++++++++++++++++++++
 Big_data/Large_core/vqz/data_LDA_vqz        |  68 ++++++++++++++++++++
 Big_data/Large_core/vqz/data_PBE_vqz        |  68 ++++++++++++++++++++
 Big_data/Large_core/vtz/data_CC+LDA_ful_vtz |  68 --------------------
 Big_data/Large_core/vtz/data_CC+LDA_val_vtz |  68 --------------------
 Big_data/Large_core/vtz/data_CC+PBE_ful_vtz |  68 --------------------
 Big_data/Large_core/vtz/data_CC+PBE_val_vtz |  68 --------------------
 Big_data/Large_core/vtz/data_CC_vtz         |  68 --------------------
 Big_data/Large_core/vtz/data_LDA_vtz        |  20 +++---
 Big_data/Large_core/vtz/data_PBE_vtz        |  20 +++---
 Big_data/Large_core/vtz/produce_data_DFT.py |  49 --------------
 Big_data/Large_core/vtz/script.sh           |  12 ----
 31 files changed, 719 insertions(+), 909 deletions(-)
 create mode 100644 Big_data/Large_core/data_G2.tar
 create mode 100644 Big_data/Large_core/data_LDA_vdz
 create mode 100644 Big_data/Large_core/data_LDA_vqz
 create mode 100644 Big_data/Large_core/data_LDA_vtz
 create mode 100644 Big_data/Large_core/data_PBE_vdz
 create mode 100644 Big_data/Large_core/data_PBE_vqz
 create mode 100644 Big_data/Large_core/data_PBE_vtz
 delete mode 100644 Big_data/Large_core/vdz/data_CC+LDA_ful_vdz
 delete mode 100644 Big_data/Large_core/vdz/data_CC+LDA_val_vdz
 delete mode 100644 Big_data/Large_core/vdz/data_CC+PBE_ful_vdz
 delete mode 100644 Big_data/Large_core/vdz/data_CC+PBE_val_vdz
 delete mode 100644 Big_data/Large_core/vdz/data_CC_vdz
 delete mode 100644 Big_data/Large_core/vdz/data_HF_vtz_g09
 delete mode 100755 Big_data/Large_core/vdz/produce_data_DFT.py
 delete mode 100755 Big_data/Large_core/vdz/script.sh
 create mode 100644 Big_data/Large_core/vqz/data_CC_vqz_g09
 create mode 100644 Big_data/Large_core/vqz/data_HF_vqz_g09
 create mode 100644 Big_data/Large_core/vqz/data_LDA_vqz
 create mode 100644 Big_data/Large_core/vqz/data_PBE_vqz
 delete mode 100644 Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
 delete mode 100644 Big_data/Large_core/vtz/data_CC+LDA_val_vtz
 delete mode 100644 Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
 delete mode 100644 Big_data/Large_core/vtz/data_CC+PBE_val_vtz
 delete mode 100644 Big_data/Large_core/vtz/data_CC_vtz
 delete mode 100755 Big_data/Large_core/vtz/produce_data_DFT.py
 delete mode 100755 Big_data/Large_core/vtz/script.sh

diff --git a/Big_data/Large_core/data_G2.tar b/Big_data/Large_core/data_G2.tar
new file mode 100644
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diff --git a/Big_data/Large_core/data_LDA_vdz b/Big_data/Large_core/data_LDA_vdz
new file mode 100644
index 0000000..92cbc5a
--- /dev/null
+++ b/Big_data/Large_core/data_LDA_vdz
@@ -0,0 +1,68 @@
+Be -0.0411296109 -0.0028219360
+BeH -0.0451397717 -0.0070182603
+C -0.0596400948 -0.0184012347
+C2H2 -0.1448958878 -0.0652811319
+C2H4 -0.1517565588 -0.0723008276
+C2H6 -0.1594202252 -0.0803728505
+CH -0.0670359091 -0.0266048769
+CH2_1A1 -0.0733685936 -0.0334430481
+CH2_3B1 -0.0696814826 -0.0294754138
+CH3 -0.0772184257 -0.0375315173
+CH3Cl -0.4085558624 -0.1024556819
+CH3SH -0.3917610816 -0.0895730926
+CH4 -0.0829283779 -0.0435796469
+CN -0.1479971196 -0.0667298520
+CO -0.1654273215 -0.0836124285
+CO2 -0.2672344533 -0.1447455736
+CS -0.3748371970 -0.0711440795
+Cl -0.3251401441 -0.0579341920
+Cl2 -0.6568967089 -0.1232460738
+ClF -0.4440729953 -0.1356254968
+ClO -0.4248576002 -0.1164400971
+F -0.1125623907 -0.0705424447
+F2 -0.2302397062 -0.1465787028
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+H2S -0.3141739560 -0.0517443352
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diff --git a/Big_data/Large_core/data_LDA_vqz b/Big_data/Large_core/data_LDA_vqz
new file mode 100644
index 0000000..30869dd
--- /dev/null
+++ b/Big_data/Large_core/data_LDA_vqz
@@ -0,0 +1,68 @@
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+LiH -0.0231480990 -0.0007838816
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+Si -0.2242036412 -0.0030920144
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+Si2H6 -0.4463545366 -0.0121795688
+SiH2_1A1 -0.2184517625 -0.0041135456
+SiH2_3B1 -0.2175495369 -0.0034810085
+SiH3 -0.2228388010 -0.0051119460
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diff --git a/Big_data/Large_core/data_LDA_vtz b/Big_data/Large_core/data_LDA_vtz
new file mode 100644
index 0000000..868e223
--- /dev/null
+++ b/Big_data/Large_core/data_LDA_vtz
@@ -0,0 +1,68 @@
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+CN -0.0910279914 -0.0310474769
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diff --git a/Big_data/Large_core/data_PBE_vdz b/Big_data/Large_core/data_PBE_vdz
new file mode 100644
index 0000000..28acdca
--- /dev/null
+++ b/Big_data/Large_core/data_PBE_vdz
@@ -0,0 +1,68 @@
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+CN -0.1500879138 -0.0703613330
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+CS -0.4329368116 -0.0703841291
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+H2CO -0.1821036470 -0.1020535445
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+H2O2 -0.2202808130 -0.1375984600
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+HCl -0.3958443424 -0.0640517843
+HF -0.1336185503 -0.0921053995
+HOCl -0.5036558536 -0.1302953182
+Li -0.0330698781 0.0000000000
+Li2 -0.0673607104 -0.0010758669
+LiF -0.1679773531 -0.0930374873
+LiH -0.0373274808 -0.0041116846
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+N2H4 -0.1885832595 -0.1081508455
+NH -0.0791062491 -0.0377205891
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+NH3 -0.0977273295 -0.0575625902
+NO -0.1874295428 -0.1053610308
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+O2 -0.2036915694 -0.1205526547
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+PH2 -0.3449442313 -0.0310183698
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+S -0.3584611026 -0.0345136617
+S2 -0.7311532954 -0.0845961237
+SO -0.4682625281 -0.1038642151
+SO2 -0.5831776854 -0.1790800416
+Si -0.3163287916 -0.0097428029
+Si2 -0.6427586203 -0.0306099293
+Si2H6 -0.6640790687 -0.0543639312
+SiH2_1A1 -0.3228807680 -0.0182802113
+SiH2_3B1 -0.3202698623 -0.0156271327
+SiH3 -0.3285303494 -0.0232836139
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+SiO -0.4311888674 -0.0836659882
diff --git a/Big_data/Large_core/data_PBE_vqz b/Big_data/Large_core/data_PBE_vqz
new file mode 100644
index 0000000..5a5bc05
--- /dev/null
+++ b/Big_data/Large_core/data_PBE_vqz
@@ -0,0 +1,68 @@
+Be -0.0235576391 -0.0003798255
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+F -0.0466591205 -0.0180274063
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+NO -0.0749021499 -0.0220074231
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+S2 -0.5892125042 -0.0216204348
+SO -0.3347796338 -0.0239853905
+SO2 -0.3771947300 -0.0403339942
+Si -0.2782040705 -0.0023024058
+Si2 -0.5579772157 -0.0070053890
+Si2H6 -0.5569365141 -0.0101399098
+SiH2_1A1 -0.2746496044 -0.0033834099
+SiH2_3B1 -0.2738695084 -0.0027802493
+SiH3 -0.2779812881 -0.0041906696
+SiH4 -0.2780650968 -0.0050538603
+SiO -0.3208553523 -0.0185333513
diff --git a/Big_data/Large_core/data_PBE_vtz b/Big_data/Large_core/data_PBE_vtz
new file mode 100644
index 0000000..7c0458b
--- /dev/null
+++ b/Big_data/Large_core/data_PBE_vtz
@@ -0,0 +1,68 @@
+Be -0.0325306569 -0.0008444681
+BeH -0.0331945924 -0.0020745456
+C -0.0411684378 -0.0064934805
+C2H2 -0.0883732390 -0.0259435093
+C2H4 -0.0894688457 -0.0275858499
+C2H6 -0.0906831431 -0.0296264968
+CH -0.0429427220 -0.0097237689
+CH2_1A1 -0.0444852842 -0.0123189367
+CH2_3B1 -0.0421091779 -0.0102436051
+CH3 -0.0443770562 -0.0134047565
+CH3Cl -0.3861816724 -0.0451000521
+CH3SH -0.3695069357 -0.0366441645
+CH4 -0.0459282042 -0.0155996637
+CN -0.0966230050 -0.0287792593
+CO -0.1095163979 -0.0393579515
+CO2 -0.1746428416 -0.0690569677
+CS -0.3683411313 -0.0319566099
+Cl -0.3388054959 -0.0275037956
+Cl2 -0.6813286632 -0.0601464762
+ClF -0.4179615358 -0.0680536891
+ClO -0.4044993952 -0.0562403873
+F -0.0753008898 -0.0355395040
+F2 -0.1540322978 -0.0751839636
+H 0.0000000000 0.0000000000
+H2CO -0.1100983348 -0.0420315324
+H2O -0.0674334833 -0.0305928982
+H2O2 -0.1321928738 -0.0580857532
+H2S -0.3241387118 -0.0219066781
+H3COH -0.1118310819 -0.0444610579
+HCN -0.0977864159 -0.0316200817
+HCO -0.1091038503 -0.0399240074
+HCl -0.3407775618 -0.0302917498
+HF -0.0790432028 -0.0398935587
+HOCl -0.4066943011 -0.0590760649
+Li -0.0238585092 0.0000000000
+Li2 -0.0476676782 -0.0004385546
+LiF -0.1040266425 -0.0410358464
+LiH -0.0251196239 -0.0014091332
+Mg -0.2784696629 -0.2484175599
+N -0.0468916519 -0.0102291243
+N2 -0.1065178723 -0.0369264156
+N2H4 -0.1105120995 -0.0422192119
+NH -0.0505967515 -0.0150244755
+NH2 -0.0536156340 -0.0189025185
+NH3 -0.0558408576 -0.0219794921
+NO -0.1168990468 -0.0446282721
+Na -0.2691503667 0.0000000000
+Na2 -0.5365325185 -0.0002862270
+NaCl -0.6114192833 -0.0322092207
+O -0.0606110203 -0.0223520761
+O2 -0.1265823150 -0.0518050854
+OH -0.0644462185 -0.0269883043
+P -0.3015247321 -0.0074829792
+P2 -0.6131752059 -0.0277707943
+PH2 -0.3050601181 -0.0130259989
+PH3 -0.3059083753 -0.0149938440
+S -0.3207860166 -0.0166550513
+S2 -0.6469358670 -0.0409170166
+SO -0.3871355659 -0.0467347673
+SO2 -0.4552605964 -0.0793029681
+Si -0.2855023506 -0.0045601889
+Si2 -0.5740290921 -0.0140049717
+Si2H6 -0.5757230504 -0.0215439598
+SiH2_1A1 -0.2844021324 -0.0070843332
+SiH2_3B1 -0.2829732592 -0.0059503541
+SiH3 -0.2872501484 -0.0089573078
+SiH4 -0.2879162508 -0.0109089799
+SiO -0.3542920898 -0.0366347108
diff --git a/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz
deleted file mode 100644
index f5ef953..0000000
--- a/Big_data/Large_core/vdz/data_CC+LDA_ful_vdz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6579722059
-BeH  -15.2333775837
-C  -37.8199644218
-C2H2  -77.2536034648
-C2H4  -78.5063388768
-C2H6  -79.7420475112
-CH  -38.4469477581
-CH2_1A1  -39.0957974576
-CH2_3B1  -39.1111682586
-CH3  -39.7931657917
-CH3Cl  -499.848610192
-CH4  -40.4701938959
-CN  -92.6383412936
-CO  -113.219990032
-CO2  -188.414953203
-CS  -435.979479227
-Cl  -459.923990294
-Cl2  -919.920802819
-ClF  -559.638071765
-ClO  -534.99896492
-F  -99.6401033297
-F2  -199.326292716
-H  -0.49927840342
-H2CO  -114.393359656
-H2O  -76.3495228696
-H2O2  -151.400630931
-H2S  -399.179266256
-H3COH  -115.60443958
-H3CSH  -438.446712252
-HCN  -93.3427418007
-HCO  -113.745130228
-HCl  -460.585661739
-HF  -100.349637421
-HOCl  -535.660737039
-Li  -7.46887960038
-Li2  -14.9753845259
-LiF  -107.315615129
-LiH  -8.0563323221
-Mg  -199.894358767
-N  -54.5486101657
-N2  -109.439416962
-N2H4  -111.753525346
-NH  -55.171320476
-NH2  -55.8210126465
-NH3  -56.4976254753
-NO  -129.77628011
-Na  -162.100445368
-Na2  -324.22622859
-NaCl  -622.171563545
-O  -75.0012773026
-O2  -150.177725434
-OH  -75.6599267096
-P  -341.073399372
-P2  -682.307856357
-PH2  -342.302904125
-PH3  -342.936477625
-S  -397.903573527
-S2  -795.946851978
-SO  -473.066976568
-SO2  -548.225397742
-Si  -289.186543405
-Si2  -578.477954327
-Si2H6  -582.183474712
-SiH2_1A1  -290.414511034
-SiH2_3B1  -290.382489173
-SiH3  -291.031621264
-SiH4  -291.680851173
-SiO  -364.458391562
diff --git a/Big_data/Large_core/vdz/data_CC+LDA_val_vdz b/Big_data/Large_core/vdz/data_CC+LDA_val_vdz
deleted file mode 100644
index f39f153..0000000
--- a/Big_data/Large_core/vdz/data_CC+LDA_val_vdz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6579722059
-BeH  -15.2333775837
-C  -37.7787255617
-C2H2  -77.1739887089
-C2H4  -78.4268831456
-C2H6  -79.6630001365
-CH  -38.4065167259
-CH2_1A1  -39.0558719121
-CH2_3B1  -39.0709621898
-CH3  -39.7534788833
-CH3Cl  -499.542510012
-CH4  -40.4308451649
-CN  -92.557074026
-CO  -113.138175139
-CO2  -188.292464324
-CS  -435.675786109
-Cl  -459.656784342
-Cl2  -919.387152184
-ClF  -559.329624267
-ClO  -534.690547417
-F  -99.5980833837
-F2  -199.242631713
-H  -0.49927840342
-H2CO  -114.312315141
-H2O  -76.3081569932
-H2O2  -151.317714117
-H2S  -398.916836635
-H3COH  -115.523652729
-H3CSH  -438.144524263
-HCN  -93.2619836772
-HCO  -113.66367518
-HCl  -460.319359559
-HF  -100.307849803
-HOCl  -535.352681707
-Li  -7.46887960038
-Li2  -14.9753845259
-LiF  -107.273913825
-LiH  -8.0563323221
-Mg  -199.852558295
-N  -54.5063334836
-N2  -109.357413837
-N2H4  -111.67224306
-NH  -55.129840677
-NH2  -55.7801325405
-NH3  -56.4571223616
-NO  -129.69367951
-Na  -162.058196374
-Na2  -324.141721915
-NaCl  -621.862877323
-O  -74.9590360848
-O2  -150.094389957
-OH  -75.6182614555
-P  -340.811890045
-P2  -681.787574076
-PH2  -342.043367148
-PH3  -342.677813258
-S  -397.6392454
-S2  -795.419667052
-SO  -472.762245818
-SO2  -547.881152702
-Si  -288.92821963
-Si2  -577.962828396
-Si2H6  -581.672073051
-SiH2_1A1  -290.158929255
-SiH2_3B1  -290.126787481
-SiH3  -290.775315479
-SiH4  -291.425309549
-SiO  -364.159671707
diff --git a/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz
deleted file mode 100644
index 8dbcbbf..0000000
--- a/Big_data/Large_core/vdz/data_CC+PBE_ful_vdz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6541921394
-BeH  -15.2292731369
-C  -37.8158534001
-C2H2  -77.2536825651
-C2H4  -78.5059101577
-C2H6  -79.7410424368
-CH  -38.4444285922
-CH2_1A1  -39.0944177183
-CH2_3B1  -39.108620612
-CH3  -39.7918038519
-CH3Cl  -499.913354805
-CH4  -40.4694910055
-CN  -92.6404320878
-CO  -113.227175937
-CO2  -188.430842403
-CS  -436.037578842
-Cl  -459.987371058
-Cl2  -920.051091782
-ClF  -559.715190122
-ClO  -535.069824591
-F  -99.6498610963
-F2  -199.349431584
-H  -0.49927840342
-H2CO  -114.400628017
-H2O  -76.3563792912
-H2O2  -151.413991663
-H2S  -399.236836958
-H3COH  -115.611243783
-H3CSH  -438.504233159
-HCN  -93.3461993573
-HCO  -113.751684801
-HCl  -460.650456332
-HF  -100.36177463
-HOCl  -535.732644864
-Li  -7.46548975778
-Li2  -14.9679940884
-LiF  -107.322902883
-LiH  -8.0517463677
-Mg  -199.930797072
-N  -54.545274297
-N2  -109.446498175
-N2H4  -111.75908567
-NH  -55.1705547971
-NH2  -55.8222055064
-NH3  -56.5001901425
-NO  -129.785471893
-Na  -162.131560007
-Na2  -324.28817481
-NaCl  -622.266225104
-O  -75.0038329071
-O2  -150.188981159
-OH  -75.6649212788
-P  -341.122544585
-P2  -682.412346775
-PH2  -342.353497031
-PH3  -342.987610922
-S  -397.958959803
-S2  -796.062062335
-SO  -473.130759998
-SO2  -548.299886885
-Si  -289.231361302
-Si2  -578.56994727
-Si2H6  -582.275150219
-SiH2_1A1  -290.460313268
-SiH2_3B1  -290.428031282
-SiH3  -291.076775109
-SiH4  -291.726186439
-SiO  -364.511671407
diff --git a/Big_data/Large_core/vdz/data_CC+PBE_val_vdz b/Big_data/Large_core/vdz/data_CC+PBE_val_vdz
deleted file mode 100644
index cbe7d23..0000000
--- a/Big_data/Large_core/vdz/data_CC+PBE_val_vdz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6541921394
-BeH  -15.2292731369
-C  -37.7757651496
-C2H2  -77.1758679532
-C2H4  -78.428323527
-C2H6  -79.6637996171
-CH  -38.4051152543
-CH2_1A1  -39.0555383975
-CH2_3B1  -39.0693215077
-CH3  -39.7530189089
-CH3Cl  -499.542753959
-CH4  -40.4309814179
-CN  -92.560705507
-CO  -113.146526768
-CO2  -188.309366896
-CS  -435.675026159
-Cl  -459.654858019
-Cl2  -919.386624511
-ClF  -559.341500365
-ClO  -534.695961415
-F  -99.6078818509
-F2  -199.265939333
-H  -0.49927840342
-H2CO  -114.320577914
-H2O  -76.3151433077
-H2O2  -151.33130931
-H2S  -398.914357262
-H3COH  -115.531515605
-H3CSH  -438.142999213
-HCN  -93.2666626058
-HCO  -113.671366935
-HCl  -460.318663774
-HF  -100.32026148
-HOCl  -535.359284328
-Li  -7.46548975778
-Li2  -14.9679940884
-LiF  -107.281539453
-LiH  -8.0517463677
-Mg  -199.902108035
-N  -54.5026215
-N2  -109.365262933
-N2H4  -111.678653256
-NH  -55.1291691371
-NH2  -55.781617533
-NH3  -56.4600254032
-NO  -129.703403381
-Na  -162.10277358
-Na2  -324.230468886
-NaCl  -621.90568321
-O  -74.9612424273
-O2  -150.105842245
-OH  -75.623249912
-P  -340.807100209
-P2  -681.783544583
-PH2  -342.03957117
-PH3  -342.674309216
-S  -397.635012362
-S2  -795.415505164
-SO  -472.766361685
-SO2  -547.895789242
-Si  -288.924775313
-Si2  -577.957798579
-Si2H6  -581.665435081
-SiH2_1A1  -290.155712711
-SiH2_3B1  -290.123388553
-SiH3  -290.771528374
-SiH4  -291.421421968
-SiO  -364.164148528
diff --git a/Big_data/Large_core/vdz/data_CC_vdz b/Big_data/Large_core/vdz/data_CC_vdz
deleted file mode 100644
index 11f435d..0000000
--- a/Big_data/Large_core/vdz/data_CC_vdz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.616842595
-BeH  -15.188237812
-C  -37.760324327
-C2H2  -77.108707577
-C2H4  -78.354582318
-C2H6  -79.582627286
-CH  -38.379911849
-CH2_1A1  -39.022428864
-CH2_3B1  -39.041486776
-CH3  -39.715947366
-CH3Cl  -499.44005433
-CH4  -40.387265518
-CN  -92.490344174
-CO  -113.05456271
-CO2  -188.14771875
-CS  -435.60464203
-Cl  -459.59885015
-Cl2  -919.26390611
-ClF  -559.19399877
-ClO  -534.57410732
-F  -99.527540939
-F2  -199.09605301
-H  -0.49927840342
-H2CO  -114.21852437
-H2O  -76.241194921
-H2O2  -151.19371085
-H2S  -398.8650923
-H3COH  -115.42046104
-H3CSH  -438.05495117
-HCN  -93.188167617
-HCO  -113.57595116
-HCl  -460.25461199
-HF  -100.22815608
-HOCl  -535.22898901
-Li  -7.43241987968
-Li2  -14.900633378
-LiF  -107.15492553
-LiH  -8.0144188869
-Mg  -199.64117343
-N  -54.478432936
-N2  -109.27547265
-N2H4  -111.57050241
-NH  -55.091448548
-NH2  -55.732869714
-NH3  -56.402462813
-NO  -129.59804235
-Na  -161.853026642
-Na2  -323.73043273
-NaCl  -621.58857752
-O  -74.90989012
-O2  -149.98528959
-OH  -75.559315945
-P  -340.79132503
-P2  -681.72398707
-PH2  -342.0085528
-PH3  -342.63762418
-S  -397.6004987
-S2  -795.33090904
-SO  -472.66249747
-SO2  -547.7167092
-Si  -288.91503251
-Si2  -577.92718865
-Si2H6  -581.61107115
-SiH2_1A1  -290.1374325
-SiH2_3B1  -290.10776142
-SiH3  -290.74824476
-SiH4  -291.39270607
-SiO  -364.08048254
diff --git a/Big_data/Large_core/vdz/data_CC_vdz_g09 b/Big_data/Large_core/vdz/data_CC_vdz_g09
index 9e69fe6..78083a8 100644
--- a/Big_data/Large_core/vdz/data_CC_vdz_g09
+++ b/Big_data/Large_core/vdz/data_CC_vdz_g09
@@ -32,7 +32,7 @@ HCO -0.11357595116D+03
 HCl -0.46025461199D+03
 HF -0.10022815608D+03
 HOCl -0.53522898901D+03
-Li  -7.43241987968
+Li -7.43241987968
 Li2 -0.14900633378D+02
 LiF -0.10715492553D+03
 LiH -0.80144188869D+01
diff --git a/Big_data/Large_core/vdz/data_HF_vtz_g09 b/Big_data/Large_core/vdz/data_HF_vtz_g09
deleted file mode 100644
index ab97a73..0000000
--- a/Big_data/Large_core/vdz/data_HF_vtz_g09
+++ /dev/null
@@ -1,68 +0,0 @@
-Be -14.5728734683
-BeH -15.1520634336
-C -37.6867080510
-C2H2 -76.8497451593
-C2H4 -78.0637981585
-C2H6 -79.2595545398
-CH -38.2766759531
-CH2_1A1 -38.8917442758
-CH2_3B1 -38.9320398031
-CH3 -39.5728452023
-CH3Cl -499.147538456
-CH4 -40.2132149128
-CN -92.2179193957
-CO -112.780014938
-CO2 -187.706597478
-CS -435.352385868
-Cl -459.479836512
-Cl2 -918.998334741
-ClF -558.900122361
-ClO -534.296487509
-F -99.4009352589
-F2 -198.754873468
-H -0.499809811302
-H2CO -113.911797007
-H2O -76.0567455313
-H2O2 -150.836094251
-H2S -398.712782062
-H3COH -115.088921072
-H3CSH -437.756243637
-HCN -92.9082451344
-HCO -113.286702635
-HCl -460.106681304
-HF -100.057890899
-HOCl -534.918793658
-Li -7.43267885824
-Li2 -14.8715841772
-LiF -106.980120380
-LiH -7.98664775728
-Mg -199.613347406
-N -54.3973578376
-N2 -108.983253708
-N2H4 -111.223609225
-NH -54.9732793879
-NH2 -55.5806435313
-NH3 -56.2173595670
-NO -129.288918187
-Na -161.857995939
-Na2 -323.714559865
-NaCl -621.453539083
-O -74.8056444139
-O2 -149.652797894
-OH -75.4141840338
-P -340.715983797
-P2 -681.489576996
-PH2 -341.881329608
-PH3 -342.487162587
-S -397.503612308
-S2 -795.081006697
-SO -472.384509583
-SO2 -547.285618713
-Si -288.852151488
-Si2 -577.773725037
-Si2H6 -581.370850734
-SiH2_1A1 -290.030181359
-SiH2_3B1 -290.021645441
-SiH3 -290.638696702
-SiH4 -291.260546456
-SiO -363.838708411
diff --git a/Big_data/Large_core/vdz/data_LDA_vdz b/Big_data/Large_core/vdz/data_LDA_vdz
index c3e0cea..79dd7ca 100644
--- a/Big_data/Large_core/vdz/data_LDA_vdz
+++ b/Big_data/Large_core/vdz/data_LDA_vdz
@@ -1,5 +1,5 @@
-Be -0.0411296109 -0.0411296109
-BeH -0.0451397717 -0.0451397717
+Be -0.0411296109 -0.0028219360
+BeH -0.0451397717 -0.0070182603
 C -0.0596400948 -0.0184012347
 C2H2 -0.1448958878 -0.0652811319
 C2H4 -0.1517565588 -0.0723008276
@@ -32,10 +32,10 @@ HCO -0.1691790677 -0.0877240197
 HCl -0.3310497494 -0.0647475685
 HF -0.1214813406 -0.0796937228
 HOCl -0.4317480291 -0.1236926972
-Li -0.0364597207 -0.0364597207
-Li2 -0.0747511479 -0.0747511479
-LiF -0.1606895994 -0.1189882948
-LiH -0.0419134352 -0.0419134352
+Li -0.0364597207 0.0000000000
+Li2 -0.0747511479 -0.0018626072
+LiF -0.1606895994 -0.0824649104
+LiH -0.0419134352 -0.0054768650
 Mg -0.2531853369 -0.2113848654
 N -0.0701772297 -0.0279005476
 N2 -0.1639443118 -0.0819411870
@@ -44,9 +44,9 @@ NH -0.0798719280 -0.0383921290
 NH2 -0.0881429325 -0.0472628265
 NH3 -0.0951626623 -0.0546595486
 NO -0.1782377596 -0.0956371596
-Na -0.2474187261 -0.2051697323
-Na2 -0.4957958603 -0.4112891849
-NaCl -0.5829860248 -0.2742998032
+Na -0.2474187261 0.0000000000
+Na2 -0.4957958603 -0.0014582767
+NaCl -0.5829860248 -0.0693074207
 O -0.0913871826 -0.0491459648
 O2 -0.1924358435 -0.1091003668
 OH -0.1006107646 -0.0589455105
diff --git a/Big_data/Large_core/vdz/data_PBE_vdz b/Big_data/Large_core/vdz/data_PBE_vdz
index 4dddd36..0650294 100644
--- a/Big_data/Large_core/vdz/data_PBE_vdz
+++ b/Big_data/Large_core/vdz/data_PBE_vdz
@@ -1,5 +1,5 @@
-Be -0.0373495444 -0.0373495444
-BeH -0.0410353249 -0.0410353249
+Be -0.0373495444 -0.0018645687
+BeH -0.0410353249 -0.0055543337
 C -0.0555290731 -0.0154408226
 C2H2 -0.1449749881 -0.0671603762
 C2H4 -0.1513278397 -0.0737412090
@@ -32,10 +32,10 @@ HCO -0.1757336411 -0.0954157746
 HCl -0.3958443424 -0.0640517843
 HF -0.1336185503 -0.0921053995
 HOCl -0.5036558536 -0.1302953182
-Li -0.0330698781 -0.0330698781
-Li2 -0.0673607104 -0.0673607104
-LiF -0.1679773531 -0.1266139230
-LiH -0.0373274808 -0.0373274808
+Li -0.0330698781 0.0000000000
+Li2 -0.0673607104 -0.0010758669
+LiF -0.1679773531 -0.0930374873
+LiH -0.0373274808 -0.0041116846
 Mg -0.2896236416 -0.2609346054
 N -0.0668413610 -0.0241885640
 N2 -0.1710255251 -0.0897902826
@@ -44,9 +44,9 @@ NH -0.0791062491 -0.0377205891
 NH2 -0.0893357924 -0.0487478190
 NH3 -0.0977273295 -0.0575625902
 NO -0.1874295428 -0.1053610308
-Na -0.2785333650 -0.2497469380
-Na2 -0.5577420799 -0.5000361560
-NaCl -0.6776475844 -0.3171056901
+Na -0.2785333650 0.0000000000
+Na2 -0.5577420799 -0.0008013498
+NaCl -0.6776475844 -0.0669978135
 O -0.0939427871 -0.0513523073
 O2 -0.2036915694 -0.1205526547
 OH -0.1056053338 -0.0639339670
diff --git a/Big_data/Large_core/vdz/produce_data_DFT.py b/Big_data/Large_core/vdz/produce_data_DFT.py
deleted file mode 100755
index b1229b3..0000000
--- a/Big_data/Large_core/vdz/produce_data_DFT.py
+++ /dev/null
@@ -1,49 +0,0 @@
-#!/usr/bin/env python2
-
-import sys
-
-basis = sys.argv[1]
-
-filecc = "data_CC_"+basis+"_g09"
-fileLDA = "data_LDA_"+basis
-filePBE = "data_PBE_"+basis
-
-cc = []
-LDA_ful = []
-LDA_val = []
-PBE_ful = []
-PBE_val = []
-system = []
-
-with open(filecc, "r") as fp:
-   for line in fp:
-     a=line.split()
-     system.append(a[0])
-     b = a[1].replace("D","E")
-     cc.append(float(b))
-
-with open(fileLDA, "r") as fp:
-   for line in fp:
-     a=line.split()
-     LDA_ful.append(float(a[1]))
-     LDA_val.append(float(a[2]))
-
-with open(filePBE, "r") as fp:
-   for line in fp:
-     a=line.split()
-     PBE_ful.append(float(a[1]))
-     PBE_val.append(float(a[2]))
-
-file_output_cc      = open("data_CC_"+basis,"w+")
-file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
-file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
-file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
-file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
-icount = 0
-for e in cc:
- file_output_cc.write(system[icount]+'  '+str(e) +'\n')
- file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
- file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
- file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
- file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
- icount += 1
diff --git a/Big_data/Large_core/vdz/script.sh b/Big_data/Large_core/vdz/script.sh
deleted file mode 100755
index 38b56b2..0000000
--- a/Big_data/Large_core/vdz/script.sh
+++ /dev/null
@@ -1,12 +0,0 @@
-
-atom=$1
-mol=${atom}2
-file=$2
-
-Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
-Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
-Eatom=-${Eatom}
-Emol=-${Emol}
-echo $Eatom $Emol
-de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
-echo $de
diff --git a/Big_data/Large_core/vqz/data_CC_vqz_g09 b/Big_data/Large_core/vqz/data_CC_vqz_g09
new file mode 100644
index 0000000..dc7dad5
--- /dev/null
+++ b/Big_data/Large_core/vqz/data_CC_vqz_g09
@@ -0,0 +1,68 @@
+Be -0.14618950681D+02
+BeH -0.15198140633D+02
+C -0.37786447705D+02
+C2H2 -0.77209206009D+02
+C2H4 -0.78461619409D+02
+C2H6 -0.79698640985D+02
+CH -0.38418706669D+02
+CH2_1A1 -0.39071754359D+02
+CH2_3B1 -0.39087257474D+02
+CH3 -0.39772407249D+02
+CH3Cl -0.49960292293D+03
+CH4 -0.40450848876D+02
+CN -0.92591638542D+02
+CO -0.11318790475D+03
+CO2 -0.18838456325D+03
+CS -0.43571976695D+03
+Cl -0.45969324757D+03
+Cl2 -0.91947564418D+03
+ClF -0.55943785629D+03
+ClO -0.53478272671D+03
+F -0.99650199433D+02
+F2 -0.19935854395D+03
+H -0.499945568583
+H2CO -0.11436884198D+03
+H2O -0.76359763143D+02
+H2O2 -0.15140815198D+03
+H2S -0.39895549506D+03
+H3COH -0.11558880806D+03
+H3CSH -0.43820097840D+03
+HCN -0.93301254992D+02
+HCO -0.11371787862D+03
+HCl -0.46036210782D+03
+HF -0.10037316856D+03
+HOCl -0.53544450122D+03
+Li -7.43269512830 
+Li2 -0.14903677872D+02
+LiF -0.10730011261D+03
+LiH -0.80239171451D+01
+Mg -0.19964815283D+03
+N -0.54524683358D+02
+N2 -0.10940438477D+03
+N2H4 -0.11173585974D+03
+NH -0.55154450368D+02
+NH2 -0.55810717987D+02
+NH3 -0.56492989182D+02
+NO -0.12975451840D+03
+Na -161.858676410
+Na2 -0.32374336585D+03
+NaCl -0.62170648257D+03
+O -0.74993456741D+02
+O2 -0.15017356212D+03
+OH -0.75661553971D+02
+P -0.34082784835D+03
+P2 -0.68183204008D+03
+PH2 -0.34206968958D+03
+PH3 -0.34270793893D+03
+S -0.39766701064D+03
+S2 -0.79549120287D+03
+SO -0.47285245443D+03
+SO2 -0.54804663959D+03
+Si -0.28893754890D+03
+Si2 -0.57799220369D+03
+Si2H6 -0.58172021928D+03
+SiH2_1A1 -0.29017997596D+03
+SiH2_3B1 -0.29014781856D+03
+SiH3 -0.29079780777D+03
+SiH4 -0.29145070837D+03
+SiO -0.36422905944D+03
diff --git a/Big_data/Large_core/vqz/data_HF_vqz_g09 b/Big_data/Large_core/vqz/data_HF_vqz_g09
new file mode 100644
index 0000000..fc6c614
--- /dev/null
+++ b/Big_data/Large_core/vqz/data_HF_vqz_g09
@@ -0,0 +1,68 @@
+Be -14.5729680887
+BeH -15.1530586561
+C -37.6882982133
+C2H2 -76.8547694185
+C2H4 -78.0690739126
+C2H6 -79.2647765432
+CH -38.2789458981
+CH2_1A1 -38.8944827373
+CH2_3B1 -38.9344873301
+CH3 -39.5755866163
+CH3Cl -499.154327809
+CH4 -40.2160189855
+CN -92.2241923890
+CO -112.788485682
+CO2 -187.720994643
+CS -435.359169203
+Cl -459.483237180
+Cl2 -919.006810421
+ClF -558.914212603
+ClO -534.307297509
+F -99.4089518009
+F2 -198.771140754
+H -0.499945568583
+H2CO -113.920797665
+H2O -76.0643858470
+H2O2 -150.848390371
+H2S -398.717732363
+H3COH -115.098398154
+H3CSH -437.763602519
+HCN -92.9145652836
+HCO -113.295540679
+HCl -460.111065983
+HF -100.067559272
+HOCl -534.929667132
+Li -7.43269512830
+Li2 -14.8717288551
+LiF -106.990662525
+LiH -7.98718094862
+Mg -199.614232889
+N -54.4001758826
+N2 -108.990857991
+N2H4 -111.232836051
+NH -54.9770069894
+NH2 -55.5851659656
+NH3 -56.2225361861
+NO -129.298404896
+Na -161.858676410
+Na2 -323.715944437
+NaCl -621.458495757
+O -74.8108432950
+O2 -149.664216374
+OH -75.4206033808
+P -340.718334671
+P2 -681.496943950
+PH2 -341.885504842
+PH3 -342.492094937
+S -397.506630709
+S2 -795.089081822
+SO -472.397041436
+SO2 -547.310486557
+Si -288.854107063
+Si2 -577.778589221
+Si2H6 -581.380512618
+SiH2_1A1 -290.033709154
+SiH2_3B1 -290.025484583
+SiH3 -290.643381704
+SiH4 -291.265998816
+SiO -363.850307683
diff --git a/Big_data/Large_core/vqz/data_LDA_vqz b/Big_data/Large_core/vqz/data_LDA_vqz
new file mode 100644
index 0000000..9f96c63
--- /dev/null
+++ b/Big_data/Large_core/vqz/data_LDA_vqz
@@ -0,0 +1,68 @@
+Be -0.0226034950 -0.0004796482
+BeH -0.0224900019 -0.0011223475
+C -0.0256079522 -0.0038538522
+C2H2 -0.0553072746 -0.0137639356
+C2H4 -0.0554250525 -0.0143617096
+C2H6 -0.0556973191 -0.0152403286
+CH -0.0266095052 -0.0052982847
+CH2_1A1 -0.0273506173 -0.0064476154
+CH2_3B1 -0.0263060521 -0.0054322983
+CH3 -0.0273519911 -0.0068686778
+CH3Cl -0.2626543069 -0.0262658191
+CH4 -0.0279868497 -0.0078736192
+CN -0.0576936373 -0.0157170722
+CO -0.0630029244 -0.0212213553
+CO2 -0.0991628514 -0.0372876322
+CS -0.2571902172 -0.0190279402
+Cl -0.2341230707 -0.0173300362
+Cl2 -0.4698487637 -0.0371925352
+ClF -0.2754060390 -0.0388641555
+ClO -0.2698072993 -0.0328873819
+F -0.0395812282 -0.0191105456
+F2 -0.0808598710 -0.0401906263
+H -0.0000000000 -0.0000000000
+H2CO -0.0635697811 -0.0224471922
+H2O -0.0364858227 -0.0160675916
+H2O2 -0.0721186696 -0.0310657487
+H2S -0.2293728691 -0.0131299463
+H3COH -0.0641087935 -0.0234083920
+H3CSH -0.2572885998 -0.0208586533
+HCN -0.0585180297 -0.0169727834
+HCO -0.0629753162 -0.0214884420
+HCl -0.2345852938 -0.0184651797
+HF -0.0412558934 -0.0210037388
+HOCl -0.2708148344 -0.0340889779
+Li -0.0231626228 0.0000000000
+Li2 -0.0446972824 -0.0002664255
+LiF -0.0649189145 -0.0222366052
+LiH -0.0231480990 -0.0007838816
+Mg -0.2264253254 -0.1856126473
+N -0.0273911306 -0.0064716850
+N2 -0.0614470691 -0.0199485317
+N2H4 -0.0627860072 -0.0222160809
+NH -0.0291669212 -0.0083403624
+NH2 -0.0305366938 -0.0100231554
+NH3 -0.0315479437 -0.0113845095
+NO -0.0657633345 -0.0242928741
+Na -0.2326725854 -0.0000000000
+Na2 -0.4598447837 -0.0002129626
+NaCl -0.4675955584 -0.0201075273
+O -0.0334892673 -0.0125171033
+O2 -0.0698591368 -0.0283863947
+OH -0.0352276617 -0.0145259529
+P -0.2234275884 -0.0051410935
+P2 -0.4518257024 -0.0170555308
+PH2 -0.2246236901 -0.0077971807
+PH3 -0.2248048501 -0.0086965341
+S -0.2284186759 -0.0108513269
+S2 -0.4590981218 -0.0254211398
+SO -0.2645103409 -0.0271060187
+SO2 -0.3014393007 -0.0445448605
+Si -0.2242036412 -0.0030920144
+Si2 -0.4497544981 -0.0088170087
+Si2H6 -0.4463545366 -0.0121795688
+SiH2_1A1 -0.2184517625 -0.0041135456
+SiH2_3B1 -0.2175495369 -0.0034810085
+SiH3 -0.2228388010 -0.0051119460
+SiH4 -0.2225532924 -0.0060466993
+SiO -0.2612306201 -0.0208146830
diff --git a/Big_data/Large_core/vqz/data_PBE_vqz b/Big_data/Large_core/vqz/data_PBE_vqz
new file mode 100644
index 0000000..e9d9f27
--- /dev/null
+++ b/Big_data/Large_core/vqz/data_PBE_vqz
@@ -0,0 +1,68 @@
+Be -0.0235576391 -0.0003798255
+BeH -0.0233187352 -0.0008763376
+C -0.0282419648 -0.0030630717
+C2H2 -0.0606200468 -0.0119755448
+C2H4 -0.0608819722 -0.0125176545
+C2H6 -0.0610255755 -0.0132726149
+CH -0.0292478126 -0.0044614099
+CH2_1A1 -0.0299947781 -0.0055548334
+CH2_3B1 -0.0290123543 -0.0045512961
+CH3 -0.0300637798 -0.0059188867
+CH3Cl -0.3362109603 -0.0231027974
+CH4 -0.0306484411 -0.0068537405
+CN -0.0642640780 -0.0138051861
+CO -0.0710644045 -0.0192981444
+CO2 -0.1124125764 -0.0340507125
+CS -0.3251387959 -0.0164359194
+Cl -0.3049264563 -0.0151517552
+Cl2 -0.6115265305 -0.0328159656
+ClF -0.3534094480 -0.0356824329
+ClO -0.3459213824 -0.0294651929
+F -0.0466591205 -0.0180274063
+F2 -0.0951614651 -0.0382108562
+H 0.0000000000 0.0000000000
+H2CO -0.0715539636 -0.0203281428
+H2O -0.0416065327 -0.0146987077
+H2O2 -0.0824182367 -0.0284520627
+H2S -0.2946185471 -0.0112467882
+H3COH -0.0719417428 -0.0211220318
+H3CSH -0.3251738923 -0.0179824470
+HCN -0.0650928015 -0.0150039298
+HCO -0.0709511479 -0.0194389586
+HCl -0.3055208427 -0.0162991971
+HF -0.0483010693 -0.0199054622
+HOCl -0.3468566375 -0.0306055931
+Li -0.0229061346 0.0000000000
+Li2 -0.0443718286 -0.0001939370
+LiF -0.0715679455 -0.0208159275
+LiH -0.0229240227 -0.0006299143
+Mg -0.2693724773 -0.2385173258
+N -0.0311725114 -0.0051870823
+N2 -0.0693628260 -0.0178728247
+N2H4 -0.0703632498 -0.0197206599
+NH -0.0329463658 -0.0071182518
+NH2 -0.0343203618 -0.0087792264
+NH3 -0.0353325375 -0.0100889634
+NO -0.0749021499 -0.0220074231
+Na -0.2673141225 0.0000000000
+Na2 -0.5305653690 -0.0001480993
+NaCl -0.5733153392 -0.0175454915
+O -0.0385850054 -0.0111393989
+O2 -0.0801288314 -0.0258081091
+OH -0.0403410267 -0.0131757347
+P -0.2832432046 -0.0038792450
+P2 -0.5715948895 -0.0142105257
+PH2 -0.2847421392 -0.0064345085
+PH3 -0.2850974801 -0.0072918966
+S -0.2933872745 -0.0089693058
+S2 -0.5892125042 -0.0216204348
+SO -0.3347796338 -0.0239853905
+SO2 -0.3771947300 -0.0403339942
+Si -0.2782040705 -0.0023024058
+Si2 -0.5579772157 -0.0070053890
+Si2H6 -0.5569365141 -0.0101399098
+SiH2_1A1 -0.2746496044 -0.0033834099
+SiH2_3B1 -0.2738695084 -0.0027802493
+SiH3 -0.2779812881 -0.0041906696
+SiH4 -0.2780650968 -0.0050538603
+SiO -0.3208553523 -0.0185333513
diff --git a/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
deleted file mode 100644
index b3d11dd..0000000
--- a/Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6512259738
-BeH  -15.2290663359
-C  -37.8207903811
-C2H2  -77.2721155761
-C2H4  -78.5248256147
-C2H6  -79.7622117035
-CH  -38.451780632
-CH2_1A1  -39.104198016
-CH2_3B1  -39.1185646876
-CH3  -39.8040405376
-CH3Cl  -499.88292614
-CH4  -40.4828206856
-CN  -92.6584096714
-CO  -113.256690548
-CO2  -188.48721834
-CS  -435.996921225
-Cl  -459.943357339
-Cl2  -919.972652236
-ClF  -559.721291006
-ClO  -535.065717608
-F  -99.6873934684
-F2  -199.432162449
-H  -0.499809811302
-H2CO  -114.435972479
-H2O  -76.3940812551
-H2O2  -151.479460079
-H2S  -399.197911401
-H3COH  -115.655313879
-H3CSH  -438.475197052
-HCN  -93.3670800323
-HCO  -113.785239158
-HCl  -460.610476174
-HF  -100.408626632
-HOCl  -535.728104344
-Li  -7.45791961684
-Li2  -14.9537246126
-LiF  -107.360666674
-LiH  -8.0490385262
-Mg  -199.885004819
-N  -54.5594959435
-N2  -109.472676999
-N2H4  -111.802491405
-NH  -55.1885846077
-NH2  -55.8442392523
-NH3  -56.5259034202
-NO  -129.824467421
-Na  -162.092924698
-Na2  -324.209576286
-NaCl  -622.188636904
-O  -75.0299587082
-O2  -150.244445013
-OH  -75.6969456514
-P  -341.066439297
-P2  -682.306884696
-PH2  -342.305209251
-PH3  -342.94190673
-S  -397.912946
-S2  -795.978757629
-SO  -473.129635107
-SO2  -548.35196531
-Si  -289.167756703
-Si2  -578.450188318
-Si2H6  -582.168592009
-SiH2_1A1  -290.403498381
-SiH2_3B1  -290.370141003
-SiH3  -291.022732851
-SiH4  -291.674285408
-SiO  -364.492368332
diff --git a/Big_data/Large_core/vtz/data_CC+LDA_val_vtz b/Big_data/Large_core/vtz/data_CC+LDA_val_vtz
deleted file mode 100644
index 17ba255..0000000
--- a/Big_data/Large_core/vtz/data_CC+LDA_val_vtz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6512259738
-BeH  -15.2290663359
-C  -37.7888892892
-C2H2  -77.215991845
-C2H4  -78.4692337595
-C2H6  -79.7074825752
-CH  -38.421616945
-CH2_1A1  -39.0751920602
-CH2_3B1  -39.0898235194
-CH3  -39.7761509683
-CH3Cl  -499.615194937
-CH4  -40.4555721629
-CN  -92.5984291569
-CO  -113.19605254
-CO2  -188.397776804
-CS  -435.72808035
-Cl  -459.702093487
-Cl2  -919.491717035
-ClF  -559.449339944
-ClO  -534.793705129
-F  -99.6553479281
-F2  -199.368893925
-H  -0.499809811302
-H2CO  -114.377456206
-H2O  -76.3635997532
-H2O2  -151.417907913
-H2S  -398.960173849
-H3COH  -115.597455233
-H3CSH  -438.209981023
-HCN  -93.3089477974
-HCO  -113.725596775
-HCl  -460.370155089
-HF  -100.377402339
-HOCl  -535.456870137
-Li  -7.45791961684
-Li2  -14.9537246126
-LiF  -107.329354686
-LiH  -8.0490385262
-Mg  -199.843572495
-N  -54.527140724
-N2  -109.41257539
-N2H4  -111.743919669
-NH  -55.1576150027
-NH2  -55.8142825266
-NH3  -56.4968990951
-NO  -129.763141803
-Na  -162.051579627
-Na2  -324.126929026
-NaCl  -621.906999448
-O  -74.9976750277
-O2  -150.182069721
-OH  -75.6656816882
-P  -340.83098913
-P2  -681.839013734
-PH2  -342.072103069
-PH3  -342.710088288
-S  -397.672990012
-S2  -795.501286669
-SO  -472.85967907
-SO2  -548.052914466
-Si  -288.939308181
-Si2  -577.995290413
-Si2H6  -581.720537864
-SiH2_1A1  -290.179395481
-SiH2_3B1  -290.146351124
-SiH3  -290.797483785
-SiH4  -291.450471459
-SiO  -364.233727059
diff --git a/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
deleted file mode 100644
index 536b668..0000000
--- a/Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6509576709
-BeH  -15.2288807744
-C  -37.8218407258
-C2H2  -77.275798016
-C2H4  -78.5281206547
-C2H6  -79.7650862191
-CH  -38.453250751
-CH2_1A1  -39.1057598412
-CH2_3B1  -39.1198997069
-CH3  -39.8053175202
-CH3Cl  -499.952085882
-CH4  -40.4840072542
-CN  -92.664004685
-CO  -113.265044948
-CO2  -188.501814572
-CS  -436.061032191
-Cl  -460.010562556
-Cl2  -920.107950823
-ClF  -559.797782226
-ClO  -535.138829715
-F  -99.6956074208
-F2  -199.449692548
-H  -0.499809811302
-H2CO  -114.443772485
-H2O  -76.3996349233
-H2O2  -151.490701544
-H2S  -399.259519992
-H3COH  -115.662539382
-H3CSH  -438.538417216
-HCN  -93.3728548349
-HCO  -113.79314435
-HCl  -460.677969452
-HF  -100.417393963
-HOCl  -535.801363051
-Li  -7.45653736744
-Li2  -14.9508395872
-LiF  -107.367561603
-LiH  -8.0474352817
-Mg  -199.925546643
-N  -54.5614579259
-N2  -109.480389512
-N2H4  -111.80913686
-NH  -55.1911727085
-NH2  -55.847184757
-NH3  -56.5290167626
-NO  -129.833839957
-Na  -162.127146306
-Na2  -324.278381368
-NaCl  -622.289829603
-O  -75.0344672523
-O2  -150.255248645
-OH  -75.7021061235
-P  -341.122476902
-P2  -682.420236206
-PH2  -342.361556028
-PH3  -342.998357335
-S  -397.974048557
-S2  -796.102138297
-SO  -473.196832226
-SO2  -548.426113136
-Si  -289.218540101
-Si2  -578.552023372
-Si2H6  -582.27054397
-SiH2_1A1  -290.455099302
-SiH2_3B1  -290.421735329
-SiH3  -291.073722678
-SiH4  -291.725266201
-SiO  -364.54910085
diff --git a/Big_data/Large_core/vtz/data_CC+PBE_val_vtz b/Big_data/Large_core/vtz/data_CC+PBE_val_vtz
deleted file mode 100644
index 9807585..0000000
--- a/Big_data/Large_core/vtz/data_CC+PBE_val_vtz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.6509576709
-BeH  -15.2288807744
-C  -37.7871657685
-C2H2  -77.2133682863
-C2H4  -78.4662376589
-C2H6  -79.7040295728
-CH  -38.4200317979
-CH2_1A1  -39.0735934937
-CH2_3B1  -39.0880341341
-CH3  -39.7743452205
-CH3Cl  -499.611004262
-CH4  -40.4536787137
-CN  -92.5961609393
-CO  -113.194886501
-CO2  -188.396228698
-CS  -435.72464767
-Cl  -459.699260856
-Cl2  -919.486768636
-ClF  -559.447874379
-ClO  -534.790570707
-F  -99.655846035
-F2  -199.370844214
-H  -0.499809811302
-H2CO  -114.375705682
-H2O  -76.3627943382
-H2O2  -151.416594423
-H2S  -398.957287958
-H3COH  -115.595169358
-H3CSH  -438.205554444
-HCN  -93.3066885007
-HCO  -113.723964507
-HCl  -460.36748364
-HF  -100.378244319
-HOCl  -535.453744815
-Li  -7.45653736744
-Li2  -14.9508395872
-LiF  -107.32837783
-LiH  -8.0474352817
-Mg  -199.89549454
-N  -54.5247953983
-N2  -109.410798056
-N2H4  -111.740843972
-NH  -55.1556004325
-NH2  -55.8124716415
-NH3  -56.4951553971
-NO  -129.761569182
-Na  -162.097425058
-Na2  -324.218602619
-NaCl  -621.949679238
-O  -74.9962083081
-O2  -150.180471415
-OH  -75.6646482093
-P  -340.828435149
-P2  -681.834831794
-PH2  -342.069521909
-PH3  -342.707442804
-S  -397.669917591
-S2  -795.496119447
-SO  -472.856431427
-SO2  -548.050155508
-Si  -288.937597939
-Si2  -577.991999252
-Si2H6  -581.71636488
-SiH2_1A1  -290.177781503
-SiH2_3B1  -290.144712424
-SiH3  -290.795429838
-SiH4  -291.44825893
-SiO  -364.231443471
diff --git a/Big_data/Large_core/vtz/data_CC_vtz b/Big_data/Large_core/vtz/data_CC_vtz
deleted file mode 100644
index 1745a69..0000000
--- a/Big_data/Large_core/vtz/data_CC_vtz
+++ /dev/null
@@ -1,68 +0,0 @@
-Be  -14.618427014
-BeH  -15.195686182
-C  -37.780672288
-C2H2  -77.187424777
-C2H4  -78.438651809
-C2H6  -79.674403076
-CH  -38.410308029
-CH2_1A1  -39.061274557
-CH2_3B1  -39.077790529
-CH3  -39.760940464
-CH3Cl  -499.56590421
-CH4  -40.43807905
-CN  -92.56738168
-CO  -113.15552855
-CO2  -188.32717173
-CS  -435.69269106
-Cl  -459.67175706
-Cl2  -919.42662216
-ClF  -559.37982069
-ClO  -534.73433032
-F  -99.620306531
-F2  -199.29566025
-H  -0.499809811302
-H2CO  -114.33367415
-H2O  -76.33220144
-H2O2  -151.35850867
-H2S  -398.93538128
-H3COH  -115.5507083
-H3CSH  -438.16891028
-HCN  -93.275068419
-HCO  -113.6840405
-HCl  -460.33719189
-HF  -100.33835076
-HOCl  -535.39466875
-Li  -7.43267885824
-Li2  -14.903171909
-LiF  -107.26353496
-LiH  -8.0223156578
-Mg  -199.64707698
-N  -54.514566274
-N2  -109.37387164
-N2H4  -111.69862476
-NH  -55.140575957
-NH2  -55.793569123
-NH3  -56.473175905
-NO  -129.71694091
-Na  -161.857995939
-Na2  -323.74184885
-NaCl  -621.67841032
-O  -74.973856232
-O2  -150.12866633
-OH  -75.637659905
-P  -340.82095217
-P2  -681.807061
-PH2  -342.05649591
-PH3  -342.69244896
-S  -397.65326254
-S2  -795.45520243
-SO  -472.80969666
-SO2  -547.97085254
-Si  -288.93303775
-Si2  -577.97799428
-Si2H6  -581.69482092
-SiH2_1A1  -290.17069717
-SiH2_3B1  -290.13876207
-SiH3  -290.78647253
-SiH4  -291.43734995
-SiO  -364.19480876
diff --git a/Big_data/Large_core/vtz/data_LDA_vtz b/Big_data/Large_core/vtz/data_LDA_vtz
index 703031e..d4524e1 100644
--- a/Big_data/Large_core/vtz/data_LDA_vtz
+++ b/Big_data/Large_core/vtz/data_LDA_vtz
@@ -1,5 +1,5 @@
-Be -0.0327989598 -0.0327989598
-BeH -0.0333801539 -0.0333801539
+Be -0.0327989598 -0.0011630069
+BeH -0.0333801539 -0.0027288033
 C -0.0401180931 -0.0082170012
 C2H2 -0.0846907991 -0.0285670680
 C2H4 -0.0861738057 -0.0305819505
@@ -32,10 +32,10 @@ HCO -0.1011986577 -0.0415562746
 HCl -0.2732842838 -0.0329631992
 HF -0.0702758722 -0.0390515788
 HOCl -0.3334355943 -0.0622013870
-Li -0.0252407586 -0.0252407586
-Li2 -0.0505527036 -0.0505527036
-LiF -0.0971317138 -0.0658197256
-LiH -0.0267228684 -0.0267228684
+Li -0.0252407586 0.0000000000
+Li2 -0.0505527036 -0.0006727943
+LiF -0.0971317138 -0.0408525388
+LiH -0.0267228684 -0.0018707567
 Mg -0.2379278391 -0.1964955151
 N -0.0449296695 -0.0125744500
 N2 -0.0988053590 -0.0387037497
@@ -44,9 +44,9 @@ NH -0.0480086507 -0.0170390457
 NH2 -0.0506701293 -0.0207134036
 NH3 -0.0527275152 -0.0237231901
 NO -0.1075265106 -0.0462008929
-Na -0.2349287586 -0.1935836879
-Na2 -0.4677274364 -0.3850801760
-NaCl -0.5102265837 -0.2285891276
+Na -0.2349287586 0.0000000000
+Na2 -0.4677274364 -0.0004646480
+NaCl -0.5102265837 -0.0355649240
 O -0.0561024762 -0.0238187957
 O2 -0.1157786835 -0.0534033907
 OH -0.0592857464 -0.0280217832
@@ -61,7 +61,7 @@ SO2 -0.3811127705 -0.0820619255
 Si -0.2347189528 -0.0062704310
 Si2 -0.4721940381 -0.0172961327
 Si2H6 -0.4737710886 -0.0257169440
-SiH2_1A1 -0.2328012114 -0.0086983106  
+SiH2_1A1 -0.2328012114 -0.0086983106
 SiH2_3B1 -0.2313789330 -0.0075890537
 SiH3 -0.2362603214 -0.0110112545
 SiH4 -0.2369354578 -0.0131215091
diff --git a/Big_data/Large_core/vtz/data_PBE_vtz b/Big_data/Large_core/vtz/data_PBE_vtz
index 4c94385..b5a66e3 100644
--- a/Big_data/Large_core/vtz/data_PBE_vtz
+++ b/Big_data/Large_core/vtz/data_PBE_vtz
@@ -1,5 +1,5 @@
-Be -0.0325306569 -0.0325306569
-BeH -0.0331945924 -0.0331945924
+Be -0.0325306569 -0.0008444681
+BeH -0.0331945924 -0.0020745456
 C -0.0411684378 -0.0064934805
 C2H2 -0.0883732390 -0.0259435093
 C2H4 -0.0894688457 -0.0275858499
@@ -32,10 +32,10 @@ HCO -0.1091038503 -0.0399240074
 HCl -0.3407775618 -0.0302917498
 HF -0.0790432028 -0.0398935587
 HOCl -0.4066943011 -0.0590760649
-Li -0.0238585092 -0.0238585092
-Li2 -0.0476676782 -0.0476676782
-LiF -0.1040266425 -0.0648428704
-LiH -0.0251196239 -0.0251196239
+Li -0.0238585092 0.0000000000
+Li2 -0.0476676782 -0.0004385546
+LiF -0.1040266425 -0.0410358464
+LiH -0.0251196239 -0.0014091332
 Mg -0.2784696629 -0.2484175599
 N -0.0468916519 -0.0102291243
 N2 -0.1065178723 -0.0369264156
@@ -44,9 +44,9 @@ NH -0.0505967515 -0.0150244755
 NH2 -0.0536156340 -0.0189025185
 NH3 -0.0558408576 -0.0219794921
 NO -0.1168990468 -0.0446282721
-Na -0.2691503667 -0.2394291191
-Na2 -0.5365325185 -0.4767537691
-NaCl -0.6114192833 -0.2712689181
+Na -0.2691503667 0.0000000000
+Na2 -0.5365325185 -0.0002862270
+NaCl -0.6114192833 -0.0322092207
 O -0.0606110203 -0.0223520761
 O2 -0.1265823150 -0.0518050854
 OH -0.0644462185 -0.0269883043
@@ -61,7 +61,7 @@ SO2 -0.4552605964 -0.0793029681
 Si -0.2855023506 -0.0045601889
 Si2 -0.5740290921 -0.0140049717
 Si2H6 -0.5757230504 -0.0215439598
-SiH2_1A1 -0.2844021324 -0.0070843332 
+SiH2_1A1 -0.2844021324 -0.0070843332
 SiH2_3B1 -0.2829732592 -0.0059503541
 SiH3 -0.2872501484 -0.0089573078
 SiH4 -0.2879162508 -0.0109089799
diff --git a/Big_data/Large_core/vtz/produce_data_DFT.py b/Big_data/Large_core/vtz/produce_data_DFT.py
deleted file mode 100755
index b1229b3..0000000
--- a/Big_data/Large_core/vtz/produce_data_DFT.py
+++ /dev/null
@@ -1,49 +0,0 @@
-#!/usr/bin/env python2
-
-import sys
-
-basis = sys.argv[1]
-
-filecc = "data_CC_"+basis+"_g09"
-fileLDA = "data_LDA_"+basis
-filePBE = "data_PBE_"+basis
-
-cc = []
-LDA_ful = []
-LDA_val = []
-PBE_ful = []
-PBE_val = []
-system = []
-
-with open(filecc, "r") as fp:
-   for line in fp:
-     a=line.split()
-     system.append(a[0])
-     b = a[1].replace("D","E")
-     cc.append(float(b))
-
-with open(fileLDA, "r") as fp:
-   for line in fp:
-     a=line.split()
-     LDA_ful.append(float(a[1]))
-     LDA_val.append(float(a[2]))
-
-with open(filePBE, "r") as fp:
-   for line in fp:
-     a=line.split()
-     PBE_ful.append(float(a[1]))
-     PBE_val.append(float(a[2]))
-
-file_output_cc      = open("data_CC_"+basis,"w+")
-file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
-file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
-file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
-file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
-icount = 0
-for e in cc:
- file_output_cc.write(system[icount]+'  '+str(e) +'\n')
- file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
- file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
- file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
- file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
- icount += 1
diff --git a/Big_data/Large_core/vtz/script.sh b/Big_data/Large_core/vtz/script.sh
deleted file mode 100755
index 38b56b2..0000000
--- a/Big_data/Large_core/vtz/script.sh
+++ /dev/null
@@ -1,12 +0,0 @@
-
-atom=$1
-mol=${atom}2
-file=$2
-
-Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
-Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
-Eatom=-${Eatom}
-Emol=-${Emol}
-echo $Eatom $Emol
-de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
-echo $de