Index: ThirdParty/mpqc_open/lib/basis/6-31PPgS.kv
===================================================================
--- ThirdParty/mpqc_open/lib/basis/6-31PPgS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
+++ ThirdParty/mpqc_open/lib/basis/6-31PPgS.kv	(revision 860145ede0311b3539e419277d8ca4a3091f40b2)
@@ -0,0 +1,659 @@
+%BASIS "6-31++G*" CARTESIAN
+basis:(
+%Elements                             References
+%--------                             ----------
+% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
+%Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
+%         Pople, J. Chem. Phys. 62, 2921 (1975).
+%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
+%         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
+%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
+%         109, 1223 (1998)
+%**
+%         Note: He and Ne are unpublished basis sets taken from the Gaussian
+%         program
+%Elements                             Reference
+%--------                             ----------
+%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
+%          (1983).
+%Elements                             References
+%--------                             ----------
+%Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
+%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
+%         DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
+%K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
+%         109, 1223 (1998)
+%**
+%         Note: He and Ne are unpublished basis sets taken from Gaussian.
+%
+%
+% BASIS SET: (4s) -> [2s]
+ hydrogen: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           18.731137000      0.03349460
+            2.825393700      0.23472695
+            0.640121700      0.81375733
+   })
+  (type: [am = s]
+   {exp coef:0} = {
+            0.161277800      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse s)
+  (type: [am = s]
+   {exp coef:0} = {
+           0.03600000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (4s) -> [2s]
+ helium: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+           38.421634000      0.02376600
+            5.778030000      0.15467900
+            1.241774000      0.46963000
+   })
+  (type: [am = s]
+   {exp coef:0} = {
+            0.297964000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ lithium: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+          642.418920000      0.00214260
+           96.798515000      0.01620890
+           22.091121000      0.07731560
+            6.201070300      0.24578600
+            1.935117700      0.47018900
+            0.636735800      0.34547080
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.324918400     -0.03509170      0.00894150
+            0.632430600     -0.19123280      0.14100950
+            0.079053400      1.08398780      0.94536370
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.035962000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.00740000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.20000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ beryllium: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         1264.585700000      0.00194480
+          189.936810000      0.01483510
+           43.159089000      0.07209060
+           12.098663000      0.23715420
+            3.806323200      0.46919870
+            1.272890300      0.35652020
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            3.196463100     -0.11264870      0.05598020
+            0.747813300     -0.22950640      0.26155060
+            0.219966300      1.18691670      0.79397230
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.082309900      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.02070000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.40000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ boron: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         2068.882300000      0.00186630
+          310.649570000      0.01425150
+           70.683033000      0.06955160
+           19.861080000      0.23257290
+            6.299304800      0.46707870
+            2.127027000      0.36343140
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            4.727971000     -0.13039380      0.07459760
+            1.190337700     -0.13078890      0.30784670
+            0.359411700      1.13094440      0.74345680
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.126751200      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.03150000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.60000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ carbon: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         3047.524900000      0.00183470
+          457.369510000      0.01403730
+          103.948690000      0.06884260
+           29.210155000      0.23218440
+            9.286663000      0.46794130
+            3.163927000      0.36231200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            7.868272400     -0.11933240      0.06899910
+            1.881288500     -0.16085420      0.31642400
+            0.544249300      1.14345640      0.74430830
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.168714400      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.04380000      1.00000000      1.00000000
+   })
+  (type: [am = d]
+   {exp coef:0} = {
+           0.80000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ nitrogen: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         4173.511000000      0.00183480
+          627.457900000      0.01399500
+          142.902100000      0.06858700
+           40.234330000      0.23224100
+           12.820210000      0.46907000
+            4.390437000      0.36045500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           11.626358000     -0.11496100      0.06758000
+            2.716280000     -0.16911800      0.32390700
+            0.772218000      1.14585200      0.74089500
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.212031300      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.06390000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.80000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ oxygen: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         5484.671700000      0.00183110
+          825.234950000      0.01395010
+          188.046960000      0.06844510
+           52.964500000      0.23271430
+           16.897570000      0.47019300
+            5.799635300      0.35852090
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           15.539616000     -0.11077750      0.07087430
+            3.599933600     -0.14802630      0.33975280
+            1.013761800      1.13076700      0.72715860
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.270005800      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.08450000      1.00000000      1.00000000
+   })
+  (type: [am = d]
+   {exp coef:0} = {
+           0.80000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ fluorine: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         7001.713090000      0.00181962
+         1051.366090000      0.01391608
+          239.285690000      0.06840532
+           67.397445300      0.23318576
+           21.519957300      0.47126744
+            7.403101300      0.35661855
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           20.847952800     -0.10850698      0.07162872
+            4.808308340     -0.14645166      0.34591210
+            1.344069860      1.12868858      0.72246996
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.358151393      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.10760000      1.00000000      1.00000000
+   })
+  (type: [am = d]
+   {exp coef:0} = {
+           0.80000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (10s,4p) -> [3s,2p]
+ neon: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         8425.851530000      0.00188435
+         1268.519400000      0.01433690
+          289.621414000      0.07010962
+           81.859004000      0.23737327
+           26.251507900      0.47300713
+            9.094720510      0.34840124
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           26.532131000     -0.10711829      0.07190959
+            6.101755010     -0.14616382      0.34951337
+            1.696271530      1.12777350      0.71994051
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.445818700      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.13000000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.80000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ sodium: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+         9993.200000000      0.00193770
+         1499.890000000      0.01480700
+          341.951000000      0.07270600
+           94.679700000      0.25262900
+           29.734500000      0.49324200
+           10.006300000      0.31316900
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          150.963000000     -0.00354210      0.00500170
+           35.587800000     -0.04395900      0.03551100
+           11.168300000     -0.10975210      0.14282500
+            3.902010000      0.18739800      0.33862000
+            1.381770000      0.64669900      0.45157900
+            0.466382000      0.30605800      0.27327100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.497966000     -0.24850300     -0.02302300
+            0.084353000     -0.13170400      0.95035900
+            0.066635000      1.23352000      0.05985800
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.025954400      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.00760000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.17500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ magnesium: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        11722.800000000      0.00197780
+         1759.930000000      0.01511400
+          400.846000000      0.07391100
+          112.807000000      0.24919100
+           35.999700000      0.48792800
+           12.182800000      0.31966200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          189.180000000     -0.00323720      0.00492810
+           45.211900000     -0.04100800      0.03498900
+           14.356300000     -0.11260000      0.14072500
+            5.138860000      0.14863300      0.33364200
+            1.906520000      0.61649700      0.44494000
+            0.705887000      0.36482900      0.26925400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.929340000     -0.21229000     -0.02241900
+            0.269035000     -0.10798500      0.19227000
+            0.117379000      1.17584000      0.84618100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.042106100      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.01460000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.17500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ aluminum: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        13983.100000000      0.00194267
+         2098.750000000      0.01485990
+          477.705000000      0.07284940
+          134.360000000      0.24683000
+           42.870900000      0.48725800
+           14.518900000      0.32349600
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          239.668000000     -0.00292619      0.00460285
+           57.441900000     -0.03740800      0.03319900
+           18.285900000     -0.11448700      0.13628200
+            6.599140000      0.11563500      0.33047600
+            2.490490000      0.61259500      0.44914600
+            0.944540000      0.39379900      0.26570400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.277900000     -0.22760600     -0.01751300
+            0.397590000      0.00144583      0.24453300
+            0.160095000      1.09279000      0.80493400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.055657700      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.03180000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.32500000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ silicon: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        16115.900000000      0.00195948
+         2425.580000000      0.01492880
+          553.867000000      0.07284780
+          156.340000000      0.24613000
+           50.068300000      0.48591400
+           17.017800000      0.32500200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          292.718000000     -0.00278094      0.00443826
+           69.873100000     -0.03571460      0.03266790
+           22.336300000     -0.11498500      0.13472100
+            8.150390000      0.09356340      0.32867800
+            3.134580000      0.60301700      0.44964000
+            1.225430000      0.41895900      0.26137200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            1.727380000     -0.24463000     -0.01779510
+            0.572922000      0.00431572      0.25353900
+            0.222192000      1.09818000      0.80066900
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.077836900      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.03310000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.45000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ phosphorus: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        19413.300000000      0.00185160
+         2909.420000000      0.01420620
+          661.364000000      0.06999950
+          185.759000000      0.24007900
+           59.194300000      0.48476200
+           20.031000000      0.33520000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          339.478000000     -0.00278217      0.00456462
+           81.010100000     -0.03604990      0.03369360
+           25.878000000     -0.11663100      0.13975500
+            9.452210000      0.09683280      0.33936200
+            3.665660000      0.61441800      0.45092100
+            1.467460000      0.40379800      0.23858600
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.156230000     -0.25292300     -0.01776530
+            0.748997000      0.03285170      0.27405800
+            0.283145000      1.08125000      0.78542100
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.099831700      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.03480000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.55000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ sulfur: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        21917.100000000      0.00186900
+         3301.490000000      0.01423000
+          754.146000000      0.06969600
+          212.711000000      0.23848700
+           67.989600000      0.48330700
+           23.051500000      0.33807400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          423.735000000     -0.00237670      0.00406100
+          100.710000000     -0.03169300      0.03068100
+           32.159900000     -0.11331700      0.13045200
+           11.807900000      0.05609000      0.32720500
+            4.631100000      0.59225500      0.45285100
+            1.870250000      0.45500600      0.25604200
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            2.615840000     -0.25037400     -0.01451100
+            0.922167000      0.06695700      0.31026300
+            0.341287000      1.05451000      0.75448300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.117167000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.04050000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.65000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ chlorine: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        25180.100000000      0.00183300
+         3780.350000000      0.01403400
+          860.474000000      0.06909700
+          242.145000000      0.23745200
+           77.334900000      0.48303400
+           26.247000000      0.33985600
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          491.765000000     -0.00229740      0.00398940
+          116.984000000     -0.03071400      0.03031800
+           37.415300000     -0.11252800      0.12988000
+           13.783400000      0.04501600      0.32795100
+            5.452150000      0.58935300      0.45352700
+            2.225880000      0.46520600      0.25215400
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            3.186490000     -0.25183000     -0.01429900
+            1.144270000      0.06158900      0.32357200
+            0.420377000      1.06018000      0.74350700
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.142657000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.04830000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.75000000      1.00000000
+   })
+ ]
+%
+% BASIS SET: (16s,10p) -> [4s,3p]
+ argon: "6-31++G*": [
+  (type: [am = s]
+   {exp coef:0} = {
+        28348.300000000      0.00182526
+         4257.620000000      0.01396860
+          969.857000000      0.06870730
+          273.263000000      0.23620400
+           87.369500000      0.48221400
+           29.686700000      0.34204300
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+          575.891000000     -0.00215972      0.00380665
+          136.816000000     -0.02907750      0.02923050
+           43.809800000     -0.11082700      0.12646700
+           16.209400000      0.02769990      0.32351000
+            6.460840000      0.57761300      0.45489600
+            2.651140000      0.48868800      0.25663000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            3.860280000     -0.25559200     -0.01591970
+            1.413730000      0.03780660      0.32464600
+            0.516646000      1.08056000      0.74399000
+   })
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+            0.173888000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (Diffuse sp)
+  (type: [am = p am = s]
+   {exp coef:1 coef:0} = {
+           0.06000000      1.00000000      1.00000000
+   })
+% AUGMENTING FUNCTIONS: (1d)
+  (type: [am = d]
+   {exp coef:0} = {
+           0.85000000      1.00000000
+   })
+ ]
+)
