************************************************************************
* This file is part of OpenMolcas.                                     *
*                                                                      *
* OpenMolcas is free software; you can redistribute it and/or modify   *
* it under the terms of the GNU Lesser General Public License, v. 2.1. *
* OpenMolcas is distributed in the hope that it will be useful, but it *
* is provided "as is" and without any express or implied warranties.   *
* For more details see the full text of the license in the file        *
* LICENSE or in <http://www.gnu.org/licenses/>.                        *
************************************************************************

#Hamiltonian RH_
#Nucleus PN_
#Contraction ANO
#AllElectron AE_

/X.ANO-rcc..0s.0s.
Dummy basis
GHOST (0s) -> [0s]
     0.0   0
* s-type functions
    0    0

/H.ANO-rcc.Widmark.8s4p3d1f.6s4p3d1f.
P.-O. Widmark, P.-A. Malmqvist, B.O. Roos. Theor. Chim. Acta 77 (1990) 291-306. doi:10.1007/bf01120130
HYDROGEN (8s,4p,3d,1f) -> [6s,4p,3d,1f]
************************************************************************
* H Hydrogen atom                                                      *
* NOTE: Identical to ANO-L                                             *
* Basic primitive: Duijneveldt 7s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p even-tempered with scale factor 0.35, 3 optimized for  *
*               the average energy of SDCI H- and SCF H2 at 1.4 au     *
*               and the fourth added as an additional diffuse          *
*            3d even-tempered with scale factor 0.40, 2 optimized for  *
*               the average energy of SDCI H- and SCF H2 at 1.4 au     *
*               and the third addad as an additional diffuse           *
*            1f added to reach QZ quality (030607)                     *
*                                                                      *
* Contraction: State Field Method Weight                               *
*              H     0.000  SCF   1.000                                *
*              H2    0.000  SCF   1.000                                *
*              H-    0.000  SDCI  0.001                                *
*              H     0.100  SCF   0.001                                *
*                                                                      *
* Contraction range: 2s1p   - 3s2p1d for SCF                           *
*                    3s2p1d - 4s3p2d for correlated wavefunctions      *
************************************************************************
Options
OrbitalEnergies
EndOptions
     1.0   3
* s-type functions
    8    6
        188.61445000
         28.27659600
          6.42483000
          1.81504100
          0.59106300
          0.21214900
          0.07989100
          0.02796200
  0.000963850000 -0.001311900000  0.002422400000 -0.011570100000  0.014780990000 -0.021289200000
  0.007491960000 -0.010345100000  0.020338170000 -0.083715400000  0.094031870000 -0.109559600000
  0.037595410000 -0.050495300000  0.089639350000 -0.445166300000  0.536180160000 -1.481826000000
  0.143394980000 -0.207385500000  0.442290710000 -1.146271000000 -0.608963900000  3.027296300000
  0.348636300000 -0.435088500000  0.575714390000  2.503187100000 -1.114889000000 -3.763086000000
  0.438297360000 -0.024729700000 -0.980289000000 -1.582849000000  3.482081200000  3.657413100000
  0.165106610000  0.322525990000 -0.672153800000  0.030965690000 -3.762539000000 -2.501237000000
  0.021022870000  0.707275380000  1.141768500000  0.308628640000  1.676693200000  0.894053940000
    1
 -0.500000000000
* p-type functions
    4    4
          2.30500000
          0.80675000
          0.28236200
          0.09882700
  0.112790190000 -0.210868800000  0.759950110000 -1.442742000000
  0.418507530000 -0.594379600000  0.164615900000  2.348991400000
  0.470007730000  0.089688880000 -1.371014000000 -1.991152000000
  0.182626030000  0.861163400000  1.059315500000  0.905056010000
    0
* d-type functions
    3    3
          1.81900000
          0.72760000
          0.29104000
  0.270513410000 -0.793803500000  1.308277000000
  0.551012500000 -0.091425200000 -2.021059000000
  0.331086640000  0.862003340000  1.249888800000
    0
* f-type functions
    1    1
          0.97010900
  1.000000000000
    0

/He.ANO-rcc.Widmark.9s4p3d2f.7s4p3d2f.
P.-O. Widmark, P.-A. Malmqvist, B.O. Roos. Theor. Chim. Acta 77 (1990) 291-306. doi:10.1007/bf01120130
HELIUM (9s,4p,3d,2f) -> [7s,4p,3d,2f]
************************************************************************
* He Helium atom                                                       *
* NOTE: Identical to ANO-L                                             *
* Basic primitive: Duijneveldt 8s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy of He and the fourth added as an       *
*               additional diffuse.                                    *
*            3d even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy of He and the third added as an        *
*               additional diffuse.                                    *
*            2f added to reach QZ quality (030607)                     *
*                                                                      *
* Contraction: State Field Method Weight                               *
*              He    0.000  SDCI  1.000                                *
*              He    0.100  SDCI  1.000                                *
*                                                                      *
* Contraction range: 2s1p   - 3s2p1d for SCF                           *
*                    3s2p1d - max for correlated wavefunctions         *
************************************************************************
Options
OrbitalEnergies
EndOptions
     2.0   3
* s-type functions
    9    7
       1149.27050000
        172.04457000
         39.08046500
         11.03617300
          3.56415200
          1.24044300
          0.44731600
          0.16420600
          0.05747200
  0.000357740000 -0.000530600000  0.000705440000 -0.000472200000  0.000933930000 -0.002766700000  0.012635880000
  0.002772890000 -0.004033000000  0.007051990000 -0.010472200000  0.013482850000  0.012298850000 -0.084857100000
  0.014298380000 -0.022580400000  0.031260370000 -0.019409900000  0.073935000000 -0.286976000000  1.918623700000
  0.055867490000 -0.102625500000  0.321979650000 -0.712735600000  1.470618300000 -0.683860000000 -2.949231000000
  0.163362840000 -0.457711400000  1.004748800000 -0.010132900000 -2.612951000000  2.365909800000  2.812273500000
  0.331331460000 -0.605965300000 -1.290804000000  1.934333900000  1.948413300000 -3.803398000000 -2.270835000000
  0.414297280000  0.571313360000 -0.472589600000 -2.541659000000 -0.140043100000  4.521511500000  1.654398700000
  0.189032280000  0.547583410000  0.953088290000  0.898140530000 -1.398348000000 -3.922221000000 -1.000829000000
  0.005156060000  0.011659000000  0.050616920000  0.543959400000  1.232353000000  1.873947100000  0.369603620000
    1
 -0.918000000000
* p-type functions
    4    4
          4.55000000
          1.59250000
          0.55737500
          0.19508100
  0.089260600000 -0.186735000000  0.854892280000 -1.393750000000
  0.380502380000 -0.511734500000  0.109267070000  2.377963500000
  0.449123720000 -0.198150600000 -1.263812000000 -2.057936000000
  0.277654400000  0.995879760000  0.902433250000  0.912665390000
    0
* d-type functions
    3    3
          3.40000000
          1.36000000
          0.54400000
  0.280552130000 -0.951471600000  1.196194900000
  0.565583170000  0.185058780000 -2.010602000000
  0.303329670000  0.698740000000  1.354490200000
    0
* f-type functions
    2    2
          1.81333300
          0.72533300
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Li.ANO-rcc.Veryazov.14s9p4d3f1g.8s7p4d2f1g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
LITHIUM (14s,9p,4d,3f,1g) -> [8s,7p,4d,2f,1g]
************************************************************************
* Li Lithium atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 2s or 2p orbitals. 1s correlated in CASPT2              *
* Basic primitive: Duijneveldt 13s                                     *
* Augmented: 8p SCF optimized for the 2P state.                        *
*            1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for Li2 at equilibrium and the         *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for Li2 at equilibrium and the         *
*               third added as an additional diffuse                   *
*            1g added to reach QZ quality (030607)                     *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Li(2S)  0.000  CASPT2  1/6                              *
*              Li(2P)  0.000  CASPT2  1/6                              *
*              Li+     0.000  CASPT2  1/6                              *
*              Li2     0.000  CASPT2  1/2                              *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d2f1g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Li,2S)  IP     2P                            *
* DZ: 4s3p        -7.4333578865  5.352  1.846                          *
* DZP:4s3p1d      -7.4333578865  5.352  1.840                          *
* TZP:5s4p2d1f    -7.4333709261  5.362  1.844                          *
* QZP:6s5p3d2f    -7.4333745175  5.375  1.849                          *
* large:8s7p4d2f  -7.4333839871  5.381  1.850                          *
* Primitive:      -7.4333844949  5.381  1.850                          *
* Expt.                          5.390  1.845                          *
*                                                                      *
* The Li dimer: CASPT2 results with 2s,2p active (2el/8 orb) with      *
* and without counterpoise correction (CP).  Contraction: 5s4p2d       *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)        2.694       2.694       2.677       2.681    2.673      *
* D0(ev)       0.996       0.996       1.017       1.006    1.046      *
* we(cm-1)       348         348         352         351      351      *
* Comment: the primitive basis set gives D0=1.024 eV.                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
     3.0   4
* s-type functions
   14    8
       9497.93440000
       1416.81120000
        321.45994000
         91.12416300
         29.99989100
         11.01763100
          4.37280100
          1.83125600
          0.80226100
          0.36264800
          0.11399500
          0.05123700
          0.02246800
          0.00786000
  0.000096690000 -0.000012450000  0.000116490000 -0.000104630000  0.000181110000 -0.000079210000  0.000412120000 -0.000302820000
  0.000608710000 -0.000078390000  0.000741190000 -0.000670590000  0.001156210000 -0.000401840000  0.001539930000 -0.000108210000
  0.003101520000 -0.000400710000  0.003775770000 -0.003395500000  0.006140570000 -0.003111840000  0.017366540000 -0.017963440000
  0.012669050000 -0.001645250000  0.016490260000 -0.015304560000  0.031565660000 -0.012694110000  0.040336930000 -0.033558510000
  0.042480130000 -0.005634600000  0.065198800000 -0.063296550000  0.201903970000 -0.137925110000  0.679702240000 -1.312915800000
  0.115018330000 -0.015907810000  0.251747470000 -0.264663170000  0.879007430000 -0.484397140000  0.507412770000  1.792085400000
  0.239865010000 -0.036125820000  0.482337840000 -0.449737910000 -0.394567980000  0.494537280000 -2.784071640000  0.462082900000
  0.358430010000 -0.064599280000  0.018004450000  0.153565320000 -1.425962070000  0.746884900000  2.361413860000 -4.247886320000
  0.304852780000 -0.100832180000 -0.437702880000  0.719225370000  0.696013700000 -1.003072950000  0.961312610000  6.593912030000
  0.088242620000 -0.097576140000 -0.159694860000  0.383788900000  0.776894170000 -0.598976570000 -2.810354430000 -4.971395700000
 -0.000844590000  0.230121590000 -0.693194800000 -1.396981200000  0.080424880000  2.950752990000  2.239268030000  1.998657360000
 -0.007943960000  0.610238980000  0.160031140000 -0.060084170000 -1.087207170000 -3.031643100000 -0.880121460000  0.093458830000
 -0.003764420000  0.284940610000  0.592221570000  0.925274500000  0.476459650000  0.313124230000 -0.431721100000 -1.219406440000
 -0.000088690000  0.004026900000  0.045829920000  0.082465970000  0.315979090000  1.008390300000  0.449494650000  0.714513660000
    2
 -2.477800000000 -0.196400000000
* p-type functions
    9    7
         13.11950400
          3.07742420
          1.09880050
          0.43577840
          0.18024320
          0.07613330
          0.03254650
          0.01401820
          0.00490640
  0.001524940000 -0.072156300000  0.119843820000 -0.309153720000  0.614811540000 -0.896368300000  0.623908500000
  0.008314830000 -0.358954250000  0.555607840000 -0.597095330000  0.162796770000  1.232961000000 -1.588853830000
  0.019332030000 -0.215129250000  0.225130060000  0.605494460000 -1.174739080000 -0.609622120000  2.907356180000
  0.049342930000 -0.076846310000  0.042230770000  0.420184610000  0.751270630000 -0.968539510000 -3.500285600000
  0.162355400000 -0.355434910000 -0.432801590000  0.307451940000  0.781213400000  1.741425300000  2.581578120000
  0.384750540000 -0.339199770000 -0.468273840000 -1.014417270000 -1.062877040000 -0.966588270000 -0.757115140000
  0.433610040000  0.549353310000  0.478179990000  0.245419710000 -0.023272250000 -0.293404780000 -0.651780130000
  0.128700590000  0.276668890000  0.281038000000  0.354456020000  0.520149200000  0.567993180000  0.687770570000
 -0.001018520000 -0.000792570000 -0.001729010000 -0.001382760000 -0.012583450000 -0.002767720000  0.015561720000
    0
* d-type functions
    4    4
          0.45000000
          0.15750000
          0.05512500
          0.01929380
  0.026896500000 -0.308940600000  1.210842380000 -0.612035860000
  0.485185710000 -0.721295250000 -0.970616070000  1.329176090000
  0.577373470000  0.604377770000  0.083566770000 -1.660984530000
  0.056532720000  0.411527080000  0.455755610000  1.247653000000
    0
* f-type functions
    3    2
          0.24000000
          0.09600000
          0.03840000
  0.368155710000 -0.997222040000
  0.562090710000  0.429991730000
  0.258284450000  0.524159120000
    0
* g-type functions
    1    1
          0.12800000
  1.000000000000
    0

/Be.ANO-rcc.Veryazov.14s9p5d2f1g.9s8p5d2f1g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
BERYLLIUM (14s,9p,5d,2f,1g) -> [9s,8p,5d,2f,1g]
************************************************************************
* Be Beryllium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 2s and 2p orbitals. 1s correlated in CASPT2             *
* Basic primitive: Duijneveldt 13s                                     *
* Augmented: 8p SCF optimized for the 2P state.                        *
*            1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d two for 1s correlation and two for 2s                  *
*               CASPT2 optimized.                                      *
*            2f one for 1s and one for 2s exp. (4/3) times basic 3d    *
*            1g added to reach QZ quality (030607)                     *
*                                                                      *
*Note: the second and fourth d correlates the 1s, as the second f.     *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Be(1S,s2)  0.000  CASPT2  1/6                           *
*              Be(3P,sp)  0.000  CASPT2  1/6                           *
*              Be+(2S,s)  0.000  CASPT2  1/6                           *
*              Be2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 2s1p - 9s8p4d2f1g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Be,1S)    IP     3P                          *
* DZ: 3s2p        -14.6209994885  9.272  2.885                         *
* DZP:4s2p2d      -14.6357167727  9.254  2.772                         *
* TZP:5s3p3d      -14.6566319347  9.279  2.753                         *
* QZ2P:6s4p4d2f   -14.6619553737  9.295  2.746                         *
* large:8s7p4d2f  -14.6640801670  9.300  2.748                         *
* Primitive:      -14.6642743199  9.300  2.750                         *
* Expt.                           9.320  2.725                         *
*                                                                      *
* The Be dimer: CASPT2 results with 2s,2p,3s,3p active (4/16) with     *
* and without counterpoise correction (CP).  Primitive basis set.      *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)     not bound   not bound       2.483       2.484    2.47      *
* De(eV)                                0.071       0.070   0.117      *
* D0(eV)                                0.057       0.056              *
* deltaG(1/2)(cm-1)(cm-1)               180.8       179.9   223.8      *
* Comment: A very difficult case. 2s,2p active gives only a VdW        *
* minimum with De=0.0091 eV and Re=4.306 A!  The fifth d function      *
* changes the De from 0.064 to  0.070 eV.                              *
************************************************************************
Options
OrbitalEnergies
EndOptions
     4.0   4
* s-type functions
   14    9
      22628.59900000
       3372.31810000
        760.35040000
        211.74048000
         67.22346800
         23.37217700
          8.72137300
          3.46809100
          1.45214400
          0.60861500
          0.25768600
          0.10417600
          0.04242700
          0.01484900
  0.000084440000 -0.000015870000  0.000031600000 -0.000129780000  0.000098040000 -0.000176860000  0.000122950000 -0.000223010000  0.000386930000
  0.000460150000 -0.000086570000  0.000174520000 -0.000727500000  0.000594200000 -0.000954780000  0.000352410000 -0.000214520000 -0.000379230000
  0.002285390000 -0.000430220000  0.000853740000 -0.003505650000  0.002548620000 -0.005045250000  0.004582290000 -0.009857410000  0.020108260000
  0.009648130000 -0.001825080000  0.003778820000 -0.016409210000  0.015110950000 -0.025377720000  0.008583800000 -0.003830110000 -0.015184650000
  0.034944700000 -0.006682750000  0.014361720000 -0.067727170000  0.071272560000 -0.182407030000  0.189285140000 -0.449967430000  1.004900150000
  0.106109990000 -0.020951200000  0.055572400000 -0.327916860000  0.458846040000 -0.970315520000  0.481449110000 -0.539598840000 -0.665454580000
  0.245824040000 -0.052003090000  0.133976890000 -0.710176440000  0.153873580000  0.802019340000 -1.139536980000  2.346635950000 -1.922770350000
  0.386242880000 -0.098491770000  0.124399520000  0.157810340000 -0.840422440000  1.489594110000  0.249865310000 -2.474230710000  5.391048670000
  0.310552610000 -0.135580070000  0.095014630000  0.920468490000 -0.608774990000 -2.312233880000  1.827014800000  0.015560790000 -7.890298560000
  0.064159340000 -0.064298760000  0.033294990000  0.361996290000  1.531676900000  0.149505250000 -3.136289830000  3.393996900000  8.405356310000
 -0.002265050000  0.312541500000 -1.247741320000 -0.726717500000  0.668122910000  2.346951890000  2.192871060000 -5.328025440000 -7.013097310000
 -0.000521750000  0.627046860000  0.037936880000 -0.337129040000 -2.675686200000 -2.722639750000  0.324028090000  5.359142200000  4.768090360000
 -0.000875750000  0.211023150000  1.120925570000  0.575030120000  1.725779070000  1.158769660000 -2.230775280000 -3.864403770000 -2.526621960000
  0.000124220000 -0.004104670000 -0.042247830000 -0.025036930000 -0.049930870000  0.126313300000  1.777190150000  1.578210790000  0.765820820000
    2
 -4.733200000000 -0.309300000000
* p-type functions
    9    8
         33.71018400
          8.05764950
          2.83647140
          1.09996570
          0.44339640
          0.18222640
          0.07572410
          0.03168540
          0.01108990
  0.001069960000 -0.016596000000  0.064866150000 -0.152782190000  0.320686620000 -0.601619110000  0.840045180000 -0.721628690000
  0.006828550000 -0.119971140000  0.466116170000 -0.664427830000  0.668026210000  0.024633040000 -1.175338850000  1.545931710000
  0.021190650000 -0.131096230000  0.489212160000  0.189480130000 -1.181942000000  1.245533740000  0.954509750000 -2.624833940000
  0.058436960000  0.010716320000  0.137420160000  0.721294690000  0.084989070000 -2.184999760000  0.128674430000  3.501091340000
  0.202092080000 -0.233130440000 -0.155899900000  0.345745740000  1.321290960000  1.628522770000 -1.653450350000 -3.877634500000
  0.458295310000 -0.713113830000 -0.409429750000 -0.808572420000 -0.929487730000  0.078517320000  2.856951560000  3.685353270000
  0.369123960000  0.647250550000  0.175462030000 -0.035806150000 -0.458959510000 -1.498825790000 -3.099483340000 -2.940729980000
  0.066114710000  0.578563860000  0.221840800000  0.373550810000  0.818802340000  1.438898270000  2.072387350000  1.677841740000
  0.001405160000 -0.017128020000 -0.007291890000 -0.041649290000 -0.180582870000 -0.433113850000 -0.630248400000 -0.492021780000
    0
* d-type functions
    5    5
         16.81852000
          4.82223000
          0.60129900
          0.15844900
          0.06337900
  0.000668420000 -0.263188540000  0.284847070000 -1.115675510000  0.000000000000
  0.012495230000 -0.754938280000  0.225733620000  0.915404810000  0.000000000000
  0.202694170000 -0.283691960000 -1.072858130000 -0.324400350000  0.000000000000
  0.885231810000  0.244713920000  0.668833450000  0.156887400000  0.000000000000
  0.000000000000  0.000000000000  0.000000000000  0.000000000000  1.000000000000
    0
* f-type functions
    2    2
         12.00760900
          0.41155590
  0.006356640000 -1.000028090000
  0.999917330000  0.016184520000
    0
* g-type functions
    1    1
          0.51444400
  1.000000000000
    0

/B.ANO-rcc.Roos.14s9p5d3f2g.9s8p5d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
BORON (14s,9p,5d,3f,2g) -> [9s,8p,5d,3f,2g]
************************************************************************
* B Boron atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s added with exponent 0.35x lowest exponent              *
*            1p added with exponent 0.35x lowest exponent              *
*            5d optimized for core and valence correlation (2+3)       *
*            3f 4/3 times the valence 3d (none for core).              *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Active space 2s and 2p orbitals. 1s correlated in CASPT2             *
* Contraction: State      Field  Method  Weight                        *
*              B(2P,s2p)  0.000  CASPT2  1/6                           *
*              B(4P,sp2)  0.000  CASPT2  1/6                           *
*              B+(1S,s2)  0.000  CASPT2  1/6                           *
*              B2         0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 2s1p - 9s8p5d3f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(B,2P)     IP     4P                          *
* MB: 2s1p        -24.5640318629  7.559  2.933                         *
* DZP: 3s2p1d     -24.5945773447  7.912  3.411                         *
* TZP:4s3p2d1f    -24.6222617666  8.038  3.490                         *
* QZP:5s4p3d2f    -24.6382868533  8.080  3.532                         *
* large:9s9p5d3f  -24.6473134719  8.098  3.553                         *
* Primitive:      -24.6474731395  8.102  3.564                         *
* Expt.                           8.296  3.571                         *
*                                                                      *
* The B dimer: CASPT2 results with 2s,2p active (6/8) with             *
* and without counterpoise correction (CP).  9s9p5d3f basis set.       *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)       1.614      1.614      1.594      1.595        1.590      *
* De(eV)      2.657      2.657      2.807      2.793                   *
* D0(eV)      2.594      2.594      2.742      2.728       2.95+-0.60  *
* omega_e(cm-1)(cm-1)                1042       1040         1051      *
* Comment: Calculations with also 3p active (6/14) give                *
* D0=2.738 eV and Re=1.594 A!                                          *
************************************************************************
Options
OrbitalEnergies
EndOptions
     5.0   4
* s-type functions
   14    9
      33360.21700000
       4972.09520000
       1125.64170000
        316.49136000
        102.00726000
         36.29587300
         13.97141000
          5.74115600
          2.49426800
          1.11420200
          0.42154900
          0.16963300
          0.06853500
          0.02398700
  0.000103970000 -0.000020300000  0.000021620000 -0.000128220000  0.000120810000 -0.000092610000  0.000181750000 -0.000243090000  0.000575770000
  0.000525440000 -0.000102570000  0.000108750000 -0.000654020000  0.000639220000 -0.000511790000  0.000878040000 -0.000909730000  0.000941880000
  0.002509060000 -0.000491130000  0.000527790000 -0.003126180000  0.002864500000 -0.002210580000  0.004755200000 -0.007393380000  0.022297190000
  0.010318880000 -0.002026570000  0.002177570000 -0.013643870000  0.013721660000 -0.012993060000  0.021507700000 -0.022551210000  0.016090380000
  0.036366330000 -0.007261010000  0.008330330000 -0.056348400000  0.052737260000 -0.069577590000  0.157087720000 -0.295203320000  0.987118040000
  0.106460800000 -0.021977220000  0.027947410000 -0.243213020000  0.258755750000 -0.447018690000  0.746078670000 -0.923714060000 -0.165300120000
  0.240399990000 -0.054084280000  0.074799050000 -0.544418250000  0.447970620000 -0.224585340000 -0.456364940000  1.773949520000 -3.310374370000
  0.374858120000 -0.102240260000  0.113711680000  0.012723730000 -0.144089890000  0.911949030000 -1.500648530000  0.416116160000  7.078749360000
  0.310006700000 -0.142359520000  0.201131270000  0.401175410000 -1.150486440000  0.963150170000  1.727780120000 -4.395046030000 -8.558338430000
  0.079224560000 -0.046586900000 -0.010366920000  0.696167650000  0.241051800000 -2.775593760000  0.619098780000  6.297418130000  6.710824950000
 -0.004947590000  0.379940290000 -1.211692580000  0.110406890000  2.020869560000  1.726099290000 -3.247177940000 -5.983328130000 -4.186374780000
 -0.007737120000  0.589046360000  0.051258910000 -1.402508800000 -2.393033880000  0.714254530000  4.531748710000  4.964380700000  2.642096840000
 -0.001501080000  0.174907510000  1.084483410000  0.766255600000  0.479566210000 -2.150724830000 -3.710675360000 -2.959582290000 -1.255103410000
 -0.000133330000 -0.001142030000  0.027767110000  0.271857710000  0.729907340000  1.410267970000  1.576770110000  0.990633000000  0.333941360000
    2
 -7.696300000000 -0.494500000000
* p-type functions
    9    8
         55.00000000
         13.36610100
          4.13539400
          1.48125600
          0.60213600
          0.25563600
          0.11115100
          0.04764800
          0.01667700
  0.001229800000 -0.003243820000  0.034584310000 -0.060114070000  0.127877510000 -0.309100020000  0.524012280000 -1.105988630000
  0.008827380000 -0.026589100000  0.296687960000 -0.459818580000  0.619275380000 -0.645910180000  0.009218370000  1.567212310000
  0.038433400000 -0.069708700000  0.432697080000 -0.409447350000 -0.249678260000  1.408936220000 -1.152769010000 -1.825756530000
  0.115003180000 -0.137634130000  0.318514400000  0.445978890000 -1.172333160000 -0.983480230000  2.636378650000  1.912529240000
  0.273367400000 -0.585807940000  0.027469700000  0.818798990000  1.436908120000 -0.548950590000 -3.728952560000 -1.649692560000
  0.406197210000 -0.179709420000 -0.844499670000 -1.114343970000 -0.057142450000  2.068499270000  3.738129870000  0.973807330000
  0.301496790000  0.705183720000  0.229244010000 -0.127733000000 -1.236283620000 -2.283357240000 -2.531181130000 -0.119703260000
  0.076848090000  0.328342350000  0.407457680000  0.672908270000  0.954011250000  1.068404110000  0.763098060000 -0.470925570000
 -0.000008170000  0.005856740000  0.025252200000  0.049899680000  0.084489790000  0.117328230000  0.263024520000  0.475025430000
    1
 -0.310900000000
* d-type functions
    5    5
         20.27238900
          8.10895500
          0.98537000
          0.39414800
          0.15765920
  0.001250520000 -0.002418090000  0.091815730000 -0.395203300000  1.358715910000
 -0.008040660000  0.050870060000  0.508576470000 -0.518938050000 -1.260287050000
 -0.171087540000  0.694382820000  0.924361730000  1.005118360000  0.472054070000
 -0.532381800000  0.334583700000 -1.519375220000 -1.265919390000 -0.446499380000
 -0.437379920000 -0.917065040000  0.939711020000  0.688231300000  0.205683270000
    0
* f-type functions
    3    3
          1.31382700
          0.52553000
          0.21021200
  0.091155480000 -0.451992090000  1.303975850000
  0.649590200000 -0.603835190000 -1.515073890000
  0.395059190000  1.018564820000  0.848184480000
    0
* g-type functions
    2    2
          0.65691300
          0.26276500
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/C.ANO-rcc.Roos.14s9p4d3f2g.8s8p4d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
CARBON (14s,9p,4d,3f,2g) -> [8s,8p,4d,3f,2g]
************************************************************************
* C Carbon atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              C(3P,s2p2) 0.000  CASPT2  1/4                           *
*              C(5S,sp3)  0.000  CASPT2  1/4                           *
*              C+(2P,s2p) 0.000  CASPT2  1/4                           *
*              C2         0.000  CASPT2  1/4                           *
*                                                                      *
* Contraction range: 2s1p - 8s8p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(C,3P)    IP     5S                          *
* MB: 2s1p        -37.7140326807  10.64  2.945                         *
* DZP:3s2p1d      -37.7737216272  10.91  3.806                         *
* TZP:4s3p2d1f    -37.7872637956  11.03  4.025                         *
* QZP:5s4p3d2f    -37.7900607360  11.05  4.075                         *
* large:8s7p4d3f  -37.7908426648  11.05  4.092                         *
* Primitive:      -37.7908606270  11.05  4.092                         *
* Expt.                           11.26  4.182                         *
*                                                                      *
* The C dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.253      1.253         1.247        1.248     1.243     *
* De(eV)     6.199      6.199         6.397        6.370               *
* D0(eV)     6.085      6.085         6.283        6.256      6.21     *
* omega_e(cm-1) 1843     1843          1849         1847      1855     *
*                                                                      *
* Basis set fixed 20141230 by POW                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
     6.0   4
* s-type functions
   14    8
      50557.50100000
       7524.78560000
       1694.32760000
        472.82279000
        151.71075000
         53.91874600
         20.65931100
          8.38397600
          3.57701500
          1.54711800
          0.61301300
          0.24606800
          0.09908700
          0.03468000
  0.000112887400 -0.000025074200  0.000016178800 -0.000045535700  0.000105978900 -0.000233722300  0.000341557800 -0.000640020600
  0.000529537300 -0.000117594500  0.000074971200 -0.000204647000  0.000500014600 -0.001154647200  0.001569736600 -0.002447903600
  0.002450038300 -0.000545627500  0.000357346700 -0.001026460100  0.002290030000 -0.004818030600  0.007483111500 -0.015952350100
  0.010053984700 -0.002245077100  0.001434931600 -0.003776444000  0.009515037600 -0.022549669000  0.029016592600 -0.037278597200
  0.035453980600 -0.008043471800  0.005508677900 -0.015660217300  0.033027081600 -0.063982831000  0.105657625300 -0.250620096500
  0.104407108600 -0.024425887100  0.016914969000 -0.039860947600  0.100247880500 -0.228608457400  0.268102833000 -0.179181919500
  0.241289491800 -0.061367911800  0.051416652400 -0.129730087600  0.222184221900 -0.255749077700  0.513596693600 -1.577226803700
  0.383422548300 -0.117776783500  0.113734374100 -0.159269297500  0.322086461800 -0.524201936500 -0.102118446700  5.718428556900
  0.307851439300 -0.155048778300  0.233718394400 -0.482172080100  0.240894884200  2.068977125200 -3.072923793000 -8.216444566700
  0.068724429900 -0.019333168600 -0.071837825700  1.085425655300 -2.874569219800 -1.125905540400  5.645493253100  7.113267615800
  0.000222444500  0.399693067800 -1.049090871100  1.046868697200  3.717778316900 -1.523459204800 -6.196260444000 -4.719306149300
  0.001976748900  0.558942094900 -0.066627339900 -2.567952968900 -1.796160065000  3.630833782700  5.496814426700  2.890000802900
  0.002057859400  0.171119502300  1.011999379800  1.061668797400 -0.556252904300 -3.668214185900 -3.590993970300 -1.393217268900
  0.000418202000  0.007456244600  0.165604638600  0.458331291100  0.963689623900  1.753519776600  1.335671311200  0.391116776200
    2
 -1.1327600000e1 -0.705300000000
* p-type functions
    9    8
         83.33315500
         19.55761100
          6.08036500
          2.17931700
          0.86515000
          0.36194400
          0.15474000
          0.06542900
          0.02290000
  0.001344656000 -0.001771588500  0.003786190500 -0.006709699800  0.016032598300 -0.025677709900  0.001192357800 -0.127105636900
  0.010235555000 -0.014562181000  0.036388353300 -0.043874262400  0.018625871100 -0.057628176100  0.033124685300 -1.420478970400
  0.045200671000 -0.057457335700  0.150643566700 -0.352950859800  0.903890724000 -1.316992321900  0.405386545000  1.898110632400
  0.141075619800 -0.212658284800  0.666891458000 -0.847538837400 -0.662449015700  2.776964837700 -1.023153258300 -1.693950704100
  0.304738808500 -0.527171292400  0.173724026400  1.858048472700 -0.942160217700 -3.457397244100  1.700874689400  1.352010618800
  0.399528101100 -0.092969773000 -1.280224400700 -0.913740918500  2.627806948900  3.173429556300 -2.441513504400 -0.982083102400
  0.271916343200  0.663003166900  0.396386442300 -0.776758035700 -2.968207297800 -1.985631352200  3.046503984100  0.611740530700
  0.058576693300  0.336087779300  0.524464184300  0.986238040600  1.575640197100  0.440339228000 -2.892745967400 -0.280607257900
 -0.000126381300  0.005469524400  0.006229509200  0.013970672800 -0.025051327200  0.397479551100  1.753566586500  0.070222882800
    1
 -0.435400000000
* d-type functions
    4    4
          1.90000000
          0.66500000
          0.23275000
          0.08146300
  0.142451804800 -0.438379972300  1.166550608200 -0.602980468900
  0.559197301900 -0.592678139500 -1.180543163600  1.186098163500
  0.443000438000  0.867243576200  0.275823214900 -1.562069790500
  0.041066537000  0.170171493800  0.445254722300  1.306910393600
    0
* f-type functions
    3    3
          1.25000000
          0.50000000
          0.20000000
  0.321759892900 -0.795571978600  1.084665676500
  0.589420446000  0.050652870800 -1.652893820800
  0.271166013900  0.772605830300  1.114680696600
    0
* g-type functions
    2    2
          0.62500000
          0.25000000
  0.962795109700 -0.748385912100
  0.062698051800  1.217836134700
    0

/N.ANO-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
NITROGEN (14s,9p,4d,3f,2g) -> [8s,7p,4d,3f,2g]
************************************************************************
* N Nitrogen atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State       Field  Method  Weight                       *
*              N(4S,s2p3)  0.000  CASPT2  1/4                          *
*              N(2D,s2p3)  0.000  CASPT2  1/4                          *
*              N+(3P,s2p2) 0.000  CASPT2  1/4                          *
*              N2          0.000  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(N,4S)    IP     2D                          *
* MB: 2s1p        -54.4179544469   14.32  3.084                        *
* DZP: 3s2p1d     -54.5151176140   14.29  2.738                        *
* TZP:4s3p2d1f    -54.5357383725   14.38  2.494                        *
* QZP:5s4p3d2f    -54.5406121186   14.40  2.461                        *
* large:8s7p4d3f  -54.5418779370   14.39  2.454                        *
* Primitive:      -54.5419048878   14.39  2.454                        *
* Expt.                            14.54  2.384                        *
*                                                                      *
* The N dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.103      1.103         1.102      1.102      1.097      *
* De(eV)     9.236      9.236         9.744      9.709       9.91      *
* D0(eV)     9.09 1     9.091         9.600      9.565       9.76      *
* w_e(cm-1)   2352       2352          2343       2340       2360      *
************************************************************************
Options
OrbitalEnergies
EndOptions
     7.0   4
* s-type functions
   14    8
      74761.71500000
      11123.65400000
       2512.68570000
        703.77729000
        225.47879000
         79.61581000
         30.23728300
         12.26362200
          5.26508600
          2.33347100
          0.90185600
          0.35833600
          0.14109300
          0.04938300
  0.000118260000 -0.000027070000  0.000018760000 -0.000049440000  0.000075820000 -0.000198450000  0.000385090000 -0.000719630000
  0.000517290000 -0.000118370000  0.000081180000 -0.000207340000  0.000320430000 -0.000926290000  0.001703610000 -0.002535010000
  0.002266660000 -0.000520380000  0.000365900000 -0.000986760000  0.001504880000 -0.003550730000  0.007240380000 -0.016191620000
  0.009145290000 -0.002102930000  0.001443040000 -0.003542280000  0.005495110000 -0.017138010000  0.030173100000 -0.034332970000
  0.032393430000 -0.007568200000  0.005531840000 -0.014809970000  0.022469540000 -0.046293750000  0.098284830000 -0.253618380000
  0.097707930000 -0.023467670000  0.017243590000 -0.037915680000  0.059188030000 -0.185206130000  0.302350710000 -0.152856910000
  0.231703680000 -0.060429010000  0.052795480000 -0.125705540000  0.187545390000 -0.206451160000  0.459392790000 -1.748222190000
  0.376889890000 -0.117054910000  0.115288130000 -0.145623950000  0.208180240000 -0.607887410000  0.384976670000  5.965795880000
  0.317742070000 -0.155532150000  0.235259390000 -0.473257100000  0.689082420000  1.377059670000 -4.025094510000 -8.374422400000
  0.082113090000 -0.024689350000 -0.048963870000  0.896875910000 -2.951424380000  0.540730100000  6.084552830000  6.880876420000
  0.003312090000  0.362505450000 -1.023217740000  1.259758540000  2.955842700000 -3.285688980000 -5.721128520000 -4.217735910000
  0.003720820000  0.555084500000 -0.148158660000 -2.533038200000 -0.635421890000  4.683020600000  4.578904130000  2.501351140000
  0.003165420000  0.214837690000  1.021557540000  0.892343150000 -1.460546850000 -3.924341520000 -2.774189640000 -1.176933190000
  0.000459580000  0.008983850000  0.172401830000  0.544772570000  1.307301820000  1.704638300000  0.995963540000  0.329919550000
    2
 -1.5634000000e1 -0.945400000000
* p-type functions
    9    7
        126.66657000
         29.83738900
          9.39403800
          3.40510400
          1.35000000
          0.55769600
          0.23244900
          0.09426400
          0.03299200
  0.001233630000 -0.001466230000  0.002657210000 -0.004808020000  0.011439810000 -0.027246920000  0.011482600000
  0.009493410000 -0.011821480000  0.027855930000 -0.042903710000  0.017383060000 -0.013510390000  0.005020350000
  0.042939620000 -0.049831260000  0.101795880000 -0.242855980000  0.638131180000 -1.368003210000  0.880449870000
  0.136292540000 -0.173090420000  0.503826390000 -0.966896790000  0.149229340000  2.453376060000 -1.849760990000
  0.292136250000 -0.473237080000  0.515319480000  1.427573810000 -1.943465440000 -2.435398440000  2.517996970000
  0.388788760000 -0.205511320000 -1.250113850000 -0.011746270000  3.145349590000  1.540580010000 -2.927879240000
  0.294680140000  0.591037980000  0.025060350000 -1.367617490000 -2.804430210000 -0.249453760000  3.054209230000
  0.080128760000  0.451179680000  0.707692970000  1.054608640000  1.207708730000 -0.779575650000 -2.633603990000
  0.000540520000  0.013674720000  0.013939750000  0.044930390000  0.117238320000  0.884170100000  1.527447130000
    1
 -0.570700000000
* d-type functions
    4    4
          2.75000000
          0.96250000
          0.33687500
          0.11790600
  0.147301650000 -0.444084340000  1.137519460000 -0.651179820000
  0.550218260000 -0.591384800000 -1.138056640000  1.231593740000
  0.445256040000  0.865133620000  0.212035120000 -1.572512900000
  0.049428690000  0.166404830000  0.499028030000  1.287527110000
    0
* f-type functions
    3    3
          1.80000000
          0.72000000
          0.28800000
  0.332090080000 -0.817708520000  1.064909760000
  0.569910550000  0.081442640000 -1.658496070000
  0.286832730000  0.749716700000  1.126328410000
    0
* g-type functions
    2    2
          0.90000000
          0.36000000
  0.938315020000 -0.778858660000
  0.101697020000  1.215201060000
    0

/O.ANO-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
OXYGEN (14s,9p,4d,3f,2g) -> [8s,7p,4d,3f,2g]
************************************************************************
* O Oxygen atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              O(3P, s2p4)  0.000  CASPT2  1/5                         *
*              O(1D, s2p4)  0.000  CASPT2  1/5                         *
*              O+(4S, s2p3) 0.000  CASPT2  1/5                         *
*              O-(2P, s2p5) 0.000  CASPT2  1/5                         *
*              O2(3S_g^-)   0.000  CASPT2  1/5                         *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(O,3P)    IP     EA     1D                   *
* MB: 2s1p        -74.8572187934  14.94 -3.771   2.191                 *
* DZP: 3s2p1d     -74.9771645344  12.96  0.550   2.144                 *
* TZP:4s3p2d1f    -75.0170992583  13.28  1.238   2.022                 *
* QZP:5s4p3d2f    -75.0284224539  13.35  1.344   1.997                 *
* large:8s7p4d3f  -75.0322791454  13.36  1.376   1.990                 *
* Primitive:      -75.0323099508  13.36  1.375   1.990                 *
* Expt.                           13.60  1.463   1.956                 *
*                                                                      *
* The O dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.216       1.216       1.211      1.214       1.208      *
* De(eV)     4.105       4.104       5.504      5.433                  *
* D0(eV)     4.009       4.009       5.407      5.336       5.121      *
* w_e(cm-1)   1544        1544        1578       1568        1580      *
************************************************************************
Options
OrbitalEnergies
EndOptions
     8.0   4
* s-type functions
   14    8
     105374.95000000
      15679.24000000
       3534.54470000
        987.36516000
        315.97875000
        111.65428000
         42.69945100
         17.39559600
          7.43830900
          3.22286200
          1.25387700
          0.49515500
          0.19166500
          0.06708300
  0.000123860000 -0.000028150000  0.000026160000 -0.000050580000  0.000051960000 -0.000107630000  0.000282600000 -0.000742820000
  0.000512010000 -0.000116300000  0.000107480000 -0.000200240000  0.000196120000 -0.000523970000  0.001299180000 -0.002342330000
  0.002152910000 -0.000490920000  0.000459720000 -0.000919520000  0.000993030000 -0.001540040000  0.004321590000 -0.015916400000
  0.008528440000 -0.001946160000  0.001795550000 -0.003202400000  0.002976580000 -0.009994240000  0.023870420000 -0.026545460000
  0.030180490000 -0.007005300000  0.006675740000 -0.013599740000  0.015640710000 -0.017421700000  0.052550720000 -0.259141590000
  0.090997020000 -0.021678140000  0.020534450000 -0.033922960000  0.032319230000 -0.125140100000  0.290613240000 -0.102830240000
  0.217793640000 -0.056412130000  0.058286020000 -0.116854620000  0.160122530000 -0.059848380000  0.201679560000 -2.134798380000
  0.368624570000 -0.112705300000  0.121296910000 -0.140402750000  0.153868670000 -0.783308150000  1.518372890000  6.050819270000
  0.336670730000 -0.158911970000  0.226414750000 -0.475466660000  0.938863000000  0.919006870000 -5.380299790000 -7.468504930000
  0.096576300000 -0.033550830000 -0.042387000000  0.833500960000 -3.164427220000  1.503359710000  6.657121250000  5.731313390000
  0.002144520000  0.353190280000 -1.010455380000  1.301861380000  2.945453920000 -4.171664050000 -5.490755250000 -3.439187530000
  0.001194350000  0.553419930000 -0.153868680000 -2.481758440000 -0.467242560000  5.188023780000  3.958985740000  1.980946980000
  0.000539020000  0.230183910000  0.993453200000  0.811346590000 -1.595038130000 -4.103870470000 -2.262985680000 -0.922071920000
  0.000210340000  0.011272670000  0.185872540000  0.582104170000  1.344034820000  1.751983600000  0.796377010000  0.260771360000
    2
 -2.0684000000e1 -1.247500000000
* p-type functions
    9    7
        200.00000000
         46.53336700
         14.62180900
          5.31306400
          2.10252500
          0.85022300
          0.33759700
          0.12889200
          0.04511200
  0.000917300000 -0.000872130000  0.001296030000 -0.001956020000  0.003194520000 -0.009171820000  0.029455250000
  0.007377140000 -0.007064240000  0.011512790000 -0.023995850000  0.038587030000 -0.009788790000 -0.027054780000
  0.034835150000 -0.033304890000  0.051591200000 -0.091184270000  0.178785470000 -0.532105750000  1.727125350000
  0.114439700000 -0.114412750000  0.204594070000 -0.528633880000  1.009844990000 -0.405059840000 -3.009275110000
  0.255496640000 -0.299010680000  0.550193450000 -0.381983140000 -1.472434710000  2.133584720000  3.086249130000
  0.372255740000 -0.319860540000 -0.148720380000  1.441988160000  0.208370110000 -3.158793400000 -2.418406030000
  0.332331490000  0.205509000000 -0.896900850000 -0.673661460000  1.297137500000  3.046245880000  1.574802830000
  0.140084790000  0.593592680000  0.247075970000 -0.664969500000 -1.718388840000 -2.099413590000 -0.835832050000
  0.023957840000  0.282290270000  0.644434050000  0.829771070000  0.977583180000  0.873807280000  0.292552220000
    1
 -0.636200000000
* d-type functions
    4    4
          3.75000000
          1.31250000
          0.45937500
          0.16078100
  0.136097580000 -0.391519530000  0.951997480000 -0.926706600000
  0.514014750000 -0.622627280000 -0.677366240000  1.534200700000
  0.474071250000  0.721600730000 -0.346085690000 -1.612216130000
  0.081669050000  0.318701030000  0.815245470000  1.078899900000
    0
* f-type functions
    3    3
          2.35000000
          0.94000000
          0.37600000
  0.334606420000 -0.836777070000  1.049193270000
  0.561366720000  0.107219700000 -1.659943220000
  0.295727860000  0.729550610000  1.137218000000
    0
* g-type functions
    2    2
          1.17500000
          0.47000000
  0.895249010000 -0.828000670000
  0.166642350000  1.208009200000
    0

/F.ANO-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
FLUORINE (14s,9p,4d,3f,2g) -> [8s,7p,4d,3f,2g]
************************************************************************
* F Fluorine atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              F(2P, s2p5)  0.000  CASPT2  1/4                         *
*              F+(3P, s2p4) 0.000  CASPT2  1/4                         *
*              F-(1S, s2p6) 0.000  CASPT2  1/4                         *
*              F2(1S_g^+)   0.000  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(F,2P)    IP     EA                          *
* MB: 2s1p        -99.4942202338   19.06 -2.128                        *
* DZP:3s2p1d      -99.6454399295   17.04  2.934                        *
* TZP:4s3p2d1f    -99.7037067484   17.20  3.461                        *
* QZP:5s4p3d2f    -99.7199373221   17.25  3.531                        *
* large:8s7p4d3f  -99.7254545732   17.26  3.541                        *
* Primitive:      -99.7254981887   17.26  3.541                        *
* Expt.                            17.42  3.403                        *
*                                                                      *
* The F dimer: CASPT2 results with 2p active (10/6) with               *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(A)      1.464      1.464        1.421      1.424       1.412      *
* De(eV)     0.763      0.762        1.670      1.647                  *
* D0(eV)     0.719      0.719        1.615      1.592       1.609      *
* w_e(cm-1)    710        710          893        888         917      *
* With the active space: 2p,3p:Re=1.423, D0=1.536, w_e=884(PT2(with CP)*
************************************************************************
Options
OrbitalEnergies
EndOptions
     9.0   4
* s-type functions
   14    8
     103109.46000000
      15281.00700000
       3441.53920000
        967.09483000
        314.03534000
        113.44230000
         44.64472700
         18.94287400
          8.53274300
          3.91940100
          1.56815700
          0.62329000
          0.24086100
          0.08430100
  0.000171310000 -0.000040450000  0.000041720000 -0.000063010000  0.000066170000 -0.000103200000  0.000177500000 -0.000599970000
  0.000712400000 -0.000168230000  0.000172970000 -0.000251750000  0.000266970000 -0.000556840000  0.000850800000 -0.001624970000
  0.002990480000 -0.000708430000  0.000734110000 -0.001149430000  0.001209890000 -0.001263930000  0.002605090000 -0.014262130000
  0.011640370000 -0.002768000000  0.002844360000 -0.003966720000  0.004281050000 -0.011361880000  0.016442390000 -0.012552550000
  0.039686430000 -0.009611380000  0.010084560000 -0.016340920000  0.017927040000 -0.009809780000  0.031119690000 -0.261203110000
  0.112854610000 -0.028339580000  0.029653280000 -0.038878890000  0.048092900000 -0.152263010000  0.236197750000 -0.038279410000
  0.247365070000 -0.068393440000  0.076010560000 -0.130550440000  0.169457190000  0.051931820000  0.139013290000 -2.640478390000
  0.367270270000 -0.123737930000  0.140260180000 -0.137166830000  0.278416530000 -1.221262160000  1.996249330000  7.326282670000
  0.289628700000 -0.151285970000  0.222496080000 -0.512337290000  0.817578710000  2.087575670000 -6.694079240000 -9.037608910000
  0.077866820000 -0.009099910000 -0.125565930000  1.035907660000 -3.590946890000  0.047537660000  8.236961240000  6.738218120000
  0.004562140000  0.371625770000 -1.042421850000  1.093235630000  3.905254220000 -3.103530030000 -6.618954060000 -3.775337270000
  0.002468880000  0.550021440000 -0.011074950000 -2.508336280000 -1.524776850000  4.654463490000  4.737680970000  2.075630340000
  0.001106310000  0.209231870000  0.957465670000  0.979873880000 -0.848486290000 -4.066149190000 -2.756257650000 -0.949533500000
  0.000173970000  0.008074640000  0.150163170000  0.511296140000  1.065443220000  1.872962120000  0.996129610000  0.270002590000
    2
 -2.6408100000e1 -1.576400000000
* p-type functions
    9    7
        245.33029000
         56.91900500
         17.60456800
          6.27499500
          2.44703000
          0.99506000
          0.40397300
          0.15481000
          0.05418400
  0.001024860000 -0.000932600000  0.001409940000 -0.002116000000  0.003879230000 -0.010117500000  0.024857470000
  0.008344290000 -0.007759560000  0.012954170000 -0.026218280000  0.036068920000 -0.004287050000 -0.007736470000
  0.040789270000 -0.037560680000  0.058816930000 -0.103945620000  0.227914310000 -0.615107810000  1.627661500000
  0.135137060000 -0.134637730000  0.250517840000 -0.606911520000  0.962532740000 -0.113753810000 -2.916173410000
  0.279883080000 -0.308134220000  0.546627930000 -0.169871520000 -1.682785500000  1.799252920000  3.168983100000
  0.359796640000 -0.263474350000 -0.255819390000  1.412408990000  0.642857270000 -3.062469710000 -2.681992510000
  0.305534740000  0.203217610000 -0.863459880000 -0.861316720000  0.945509800000  3.151478260000  1.837002880000
  0.135470390000  0.580288300000  0.302116980000 -0.515143570000 -1.578733880000 -2.229719720000 -0.989849830000
  0.028044490000  0.297140420000  0.587380910000  0.780541550000  0.966974340000  0.951019970000  0.352531560000
    1
 -0.731200000000
* d-type functions
    4    4
          5.00000000
          1.75000000
          0.61250000
          0.21437500
  0.136426980000 -0.401483310000  0.930279290000 -0.944284840000
  0.515965650000 -0.606121000000 -0.643496980000  1.554600460000
  0.470809690000  0.706575610000 -0.382458660000 -1.611610590000
  0.083501750000  0.328583910000  0.839659890000  1.056847170000
    0
* f-type functions
    3    3
          3.20000000
          1.28000000
          0.51200000
  0.338579710000 -0.845344940000  1.041018510000
  0.582522820000  0.145950380000 -1.649668390000
  0.262610930000  0.718125270000  1.152517000000
    0
* g-type functions
    2    2
          1.60000000
          0.64000000
  0.875852140000 -0.848492150000
  0.194547120000  1.203830270000
    0

/Ne.ANO-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
NEON (14s,9p,4d,3f,2g) -> [8s,7p,4d,3f,2g]
************************************************************************
* Ne Neon atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g one CASPT2 optimized, split with 0.4 scale factor      *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Ne(1S, s2p6)  0.000  CASPT2  1/3                        *
*              Ne+(2P, s2p5) 0.000  CASPT2  1/3                        *
*              Ne(1S, s2p6)  0.010  CASPT2  1/3                        *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction         CASPT2(Ne,1S)     IP                             *
* MB: 2s1p          -128.6712148563   21.084                           *
* DZP:3s2p1d        -128.8931081825   21.351                           *
* TZP:4s3p2d1f      -128.9549742923   21.495                           *
* QZP:5s4p3d2f1g    -128.9804436907   21.595                           *
* large:8s7p4d3f2g  -128.9863190618   21.614                           *
* Primitive:        -128.9863813348   21.614                           *
* Expt.                               21.59                            *
*                                                                      *
* The Ne dimer: CASPT2 results with 2p,3p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt+.    *
* Re(A)     not bound  not bound    3.171          3.202      3.16     *
* De(eV)                           0.0028         0.0024               *
* D0(eV)                           0.0015         0.0012    0.0020     *
* G_0(cm-1)                         10.41           9.48      12.3     *
* Or accurate calculations                                             *
************************************************************************
Options
OrbitalEnergies
EndOptions
    10.0   4
* s-type functions
   14    8
     166165.08000000
      23107.52400000
       5060.15390000
       1384.61230000
        436.51258000
        153.47148000
         59.38908700
         24.86196700
         11.01570400
          4.96517500
          1.93650300
          0.76572800
          0.29553800
          0.10343800
  0.000153220000 -0.000036480000  0.000045690000 -0.000056920000  0.000068190000 -0.000068940000  0.000113160000 -0.000289680000
  0.000635250000 -0.000151230000  0.000187920000 -0.000222210000  0.000296060000 -0.000424130000  0.000527670000 -0.000553080000
  0.002574980000 -0.000615400000  0.000778370000 -0.001028500000  0.001102120000 -0.000528620000  0.001617340000 -0.008052850000
  0.010128850000 -0.002425560000  0.002990670000 -0.003306000000  0.004996060000 -0.009586920000  0.010119590000  0.001872660000
  0.035834210000 -0.008746840000  0.011228380000 -0.015818860000  0.015542340000  0.000365900000  0.021354430000 -0.184676030000
  0.105526270000 -0.026606960000  0.032928040000 -0.034391020000  0.062723540000 -0.157297610000  0.167409860000 -0.040937380000
  0.238262770000 -0.066241270000  0.089847590000 -0.146621740000  0.128672460000  0.118870810000  0.154290150000 -2.786443440000
  0.369256610000 -0.123773210000  0.158414120000 -0.132674480000  0.439660480000 -1.672443440000  1.846244300000  7.108619880000
  0.305199600000 -0.158995060000  0.290713140000 -0.733573530000  0.441473540000  3.565733960000 -5.964260430000 -8.250738470000
  0.083725130000 -0.007484420000 -0.246362400000  1.798153390000 -3.467788110000 -2.488477810000  7.300303800000  5.911272160000
  0.003641540000  0.392159910000 -1.266323280000  0.088057190000  4.980770970000 -0.305706380000 -6.205066320000 -3.311363110000
  0.000957480000  0.555760310000  0.462672050000 -2.286449660000 -3.670153330000  2.529935860000  5.011631920000  1.917201160000
  0.000034220000  0.185473210000  0.813439750000  1.606207950000  0.965144760000 -3.241485980000 -3.390108410000 -0.951028930000
  0.000025850000 -0.000189350000  0.010284720000  0.090427980000  0.439077900000  1.897377480000  1.435478630000  0.305859710000
    2
 -3.2811800000e1 -1.935600000000
* p-type functions
    9    7
        234.94500000
         55.07738500
         17.38954900
          6.38953700
          2.54208200
          1.03376400
          0.41878800
          0.16462700
          0.05761900
  0.001674140000 -0.002174300000  0.003073740000 -0.006211420000  0.013828050000 -0.019889260000  0.006303620000
  0.012910200000 -0.017570850000  0.029502250000 -0.046256080000  0.020543340000 -0.066527870000 -0.458466750000
  0.058214770000 -0.078855090000  0.121347050000 -0.317538580000  0.839396120000 -1.453457330000  0.409105310000
  0.170903340000 -0.275300870000  0.565050130000 -0.900006310000 -0.458040290000  2.951038360000 -0.013097710000
  0.314699580000 -0.467239990000  0.198311260000  1.670586140000 -1.199598910000 -3.439158460000 -0.533939450000
  0.373219230000  0.006307160000 -1.137046010000 -0.501772840000  2.607591620000  2.981323910000  1.202350210000
  0.266122460000  0.590747710000  0.166046760000 -0.964309060000 -2.645872020000 -1.914023580000 -1.919628090000
  0.070057220000  0.337619590000  0.687688540000  0.943876550000  1.346003480000  0.670937420000  2.283282140000
  0.000614980000  0.006599370000  0.021855800000  0.008747390000 -0.023044190000  0.095654420000 -1.656761230000
    1
 -0.849700000000
* d-type functions
    4    4
          6.42000000
          2.24700000
          0.78645000
          0.27525750
  0.152549350000 -0.498230200000  1.076720770000 -0.711380580000
  0.551595030000 -0.518430880000 -1.076208270000  1.316519010000
  0.442341980000  0.826497880000  0.140570790000 -1.601857940000
  0.045151430000  0.175718950000  0.586713630000  1.248897880000
    0
* f-type functions
    3    3
          4.19000000
          1.67600000
          0.67040000
  0.371284540000 -0.964831150000  0.918810360000
  0.601008920000  0.414178060000 -1.596648040000
  0.198512980000  0.559516490000  1.249198830000
    0
* g-type functions
    2    2
          4.90820400
          1.96328100
  0.364152330000 -1.163807740000
  0.745966690000  0.964670450000
    0

/Na.ANO-rcc.Veryazov.17s12p5d4f2g.9s8p5d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
SODIUM (17s,12p,5d,4f,2g) -> [9s,8p,5d,4f,2g]
************************************************************************
* Na Sodium atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s or 3p orbitals. Only 1s frozen in CASPT2             *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 2.50x highest exponent                   *
*            1f with exponent 2.50x highest exponent                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Na(2S)  0.000  CASPT2  1/6                              *
*              Na(2P)  0.000  CASPT2  1/6                              *
*              Na+     0.000  CASPT2  1/6                              *
*              Na2     0.000  CASPT2  1/2                              *
*                                                                      *
* Contraction range: 3s2p - 9s8p5d4f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Na,2S)  IP     2P                            *
* DZ: 4s3p       -162.1836487666 4.975  2.001                          *
* DZP:4s3p1d     -162.1845510192 4.977  2.000                          *
* TZP:5s4p2d1f   -162.2648858065 5.059  2.054                          *
* QZP:6s5p3d2f   -162.2934146917 5.097  2.080                          *
* Primitive:     -162.2987649096 5.117  2.094                          *
* Expt.                          5.138  2.103                          *
*                                                                      *
* The Na dimer: CASPT2 results with 3s,3p active (2el/8 orb) with      *
* and without counterpoise correction (CP).  Contraction: 6s6p3d1f     *
* 2s,2p correlated at the CASPT2 level, no level shift, Focktype=G1    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    3.177       3.178       3.070       3.105       3.078       *
* D0(ev)   0.700       0.700       0.758       0.717       0.720       *
* we(cm-1)   153         153         159         157         159       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    11.0   4
* s-type functions
   17    9
     138773.72000000
      20325.89900000
       5878.60490000
       2015.43730000
        739.62658000
        280.82116000
        108.71501000
         42.60157200
         16.82981700
          6.68644860
          2.66748770
          1.06746210
          0.42818910
          0.17208010
          0.06925880
          0.02790920
          0.01116330
 -0.000233760000  0.000036060000  0.000008600000 -0.000063010000  0.000041990000 -0.000092070000  0.000077510000 -0.000068270000  0.000120250000
 -0.000837560000  0.000129110000  0.000030780000 -0.000223260000  0.000146190000 -0.000293410000  0.000269200000 -0.000365140000  0.000805820000
 -0.002235190000  0.000347650000  0.000082610000 -0.000616840000  0.000422300000 -0.001048230000  0.000793240000 -0.000166960000 -0.000445130000
 -0.007195140000  0.001114860000  0.000265040000 -0.001894300000  0.001203820000 -0.002022150000  0.002168760000 -0.004724260000  0.012023740000
 -0.022028370000  0.003508290000  0.000825440000 -0.006259810000  0.004346640000 -0.011521490000  0.008401600000  0.000485470000 -0.012968340000
 -0.066440810000  0.010846240000  0.002521280000 -0.018229330000  0.011491860000 -0.018781050000  0.021127600000 -0.051717870000  0.130212750000
 -0.175260130000  0.031743500000  0.007086040000 -0.055949200000  0.038975690000 -0.108300430000  0.080875250000 -0.010023190000 -0.125605790000
 -0.364538330000  0.080411370000  0.016674970000 -0.129746100000  0.080465230000 -0.135055060000  0.167689210000 -0.501172040000  1.136685070000
 -0.415396880000  0.149455850000  0.027220670000 -0.274549640000  0.203787570000 -0.733448350000  0.572350350000 -0.142336770000 -1.986286050000
 -0.131372060000  0.047180190000  0.008502280000  0.063356980000 -0.144767710000  1.726035690000 -2.381778900000  2.785713220000  0.951064000000
  0.030841580000 -0.359665330000 -0.057171500000  1.225654440000 -0.882999340000  0.169703550000  2.741927470000 -5.072235700000  1.210850050000
  0.046341760000 -0.569969250000 -0.117019900000 -0.281523990000  0.585173160000 -2.739034290000 -0.861528940000  5.560514830000 -3.563501400000
  0.020750690000 -0.223743050000 -0.157370740000 -0.762106280000  0.879705730000  2.363787580000 -1.977152460000 -4.217509410000  5.687546930000
 -0.001590870000  0.006092260000 -0.025129690000 -0.097163650000 -0.395387590000  0.166460050000  3.357060690000  1.594576650000 -7.002763550000
  0.001615890000 -0.000663410000  0.547665530000 -0.367760770000 -1.661029200000 -1.220535430000 -1.750183860000  1.161994960000  6.834023720000
  0.000759280000  0.004963350000  0.554095320000  0.571734490000  1.261319670000  0.401451880000 -0.769787950000 -2.517630900000 -4.994173980000
 -0.000196710000  0.001585870000  0.030447600000  0.104225830000  0.300297960000  0.233650510000  1.142610370000  1.552373180000  2.039773050000
    3
 -4.0537000000e1 -2.804900000000 -0.182400000000
* p-type functions
   12    8
        383.79172000
         94.39807200
         32.36150700
         12.05435200
          4.64171860
          1.81728760
          0.71827120
          0.28558030
          0.11399470
          0.04562920
          0.01830100
          0.00732040
  0.001092380000 -0.000155430000  0.001660950000 -0.000717840000  0.002007240000 -0.001912700000  0.003768410000 -0.009263850000
  0.007548500000 -0.001072180000  0.011660320000 -0.005921090000  0.023981770000 -0.030474040000  0.022415270000  0.016401140000
  0.032959230000 -0.004773240000  0.052688810000 -0.023362630000  0.067711970000 -0.076256500000  0.166142320000 -0.419719590000
  0.117169630000 -0.017457470000  0.209930540000 -0.118306120000  0.536909030000 -0.838864550000  0.890971480000 -0.279364020000
  0.277724000000 -0.043211900000  0.535604640000 -0.231625870000  0.382577090000  0.949191000000 -1.941256480000  1.630858740000
  0.397977040000 -0.048748950000  0.131751360000  0.200733220000 -1.402500350000  0.353970400000  1.818744560000 -2.791257500000
  0.323480040000 -0.026142360000 -0.660666460000  0.324484830000  0.506311900000 -1.637028530000 -0.668269660000  3.546470240000
  0.094017200000 -0.007200610000 -0.295846880000  0.080112980000  0.762248620000  1.430867400000 -0.949616750000 -3.723413390000
  0.000099290000  0.154863170000 -0.025981730000 -0.851686540000 -0.412136550000  0.183126730000  2.181330100000  3.133124440000
  0.001235050000  0.499519360000  0.094851220000 -0.350435960000 -0.435639280000 -1.126564870000 -2.087011310000 -1.916058630000
 -0.000841330000  0.432748500000  0.153277520000  0.896745210000  0.424694940000  0.627278610000  0.836473840000  0.524036200000
  0.000250540000  0.032481950000  0.011467840000  0.079102000000  0.046790620000  0.118239310000  0.161369720000  0.212302320000
    1
 -1.516900000000
* d-type functions
    5    5
          2.15650900
          0.86260360
          0.34514180
          0.13809690
          0.05525480
 -0.295577950000  0.865884800000  1.141741780000 -0.618909750000  0.319745380000
  0.197209570000  0.087374980000 -1.480820720000  1.548769040000 -1.176198850000
 -0.007981780000  0.204316410000  0.189801220000 -1.524379070000  2.185172330000
  0.488050240000 -0.083402800000 -0.100070080000 -0.058883530000 -2.401159370000
  0.552993400000  0.054391700000  0.389929550000  0.625371250000  1.332505650000
    0
* f-type functions
    4    4
          0.82036225
          0.32814490
          0.15734730
          0.07544890
 -0.260509380000  1.287232960000  0.627397750000 -0.289709830000
  0.418928960000 -0.724191310000 -1.731000640000  1.508797220000
  0.272126820000  0.559545510000  0.800060220000 -2.560043180000
  0.568182630000 -0.233249700000  0.323197640000  1.656478310000
    0
* g-type functions
    2    2
          0.41020000
          0.19670000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Mg.ANO-rcc.Veryazov.17s12p6d2f2g.9s8p6d2f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
MAGNESIUM (17s,12p,6d,2f,2g) -> [9s,8p,6d,2f,2g]
************************************************************************
* Mg Magnesium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            6d three for 2p correlation and three for 3s              *
*               CASPT2 optimized.                                      *
*            2f one for 2p and one for 3s exp. (4/3) times basic 3d    *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Mg(1S,s2)  0.000  CASPT2  1/4                           *
*              Mg(3P,sp)  0.000  CASPT2  1/4                           *
*              Mg+(2S,s)  0.000  CASPT2  1/4                           *
*              Mg2        0.000  CASPT2  1/4                           *
*                                                                      *
* Contraction range: 4s2p - 9s8p6d2f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Mg,1S)    IP     3P                          *
* DZ: 4s2p        -199.9517166393  7.446  2.776                        *
* DZP:5s2p2d      -200.0441429964  7.466  2.715                        *
* TZP:6s3p2d      -200.1181307334  7.504  2.747                        *
* QZ2P:7s4p4d2f   -200.1519023980  7.587  2.712                        *
* large:9s8p5d2f  -200.1622124207  7.606  2.731                        *
* Primitive:      -200.1623358166  7.606  2.730                        *
* Expt.                            7.644  2.714                        *
*                                                                      *
* The Mg dimer: CASPT2 results with 3s,3p,4s,4p active (4/16) with     *
* and without counterpoise correction (CP).  Contraction: 9s8p6d2f     *
* 2p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(A)      4.128        4.129     4.002       4.012       3.89^a     *
* De(eV)     0.023        0.023     0.040       0.039       0.05^a     *
* D0(eV)     0.021        0.021     0.037       0.036                  *
* deltaG(1/2)(cm-1)       34.65     42.13       41.69                  *
* Comment: 3s,3p active gives Re=4.311 A, De=0.023 eV.                 *
* a. V. E. Bondybey, Chem. Phys. Letters 109 436 (1984).               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    12.0   4
* s-type functions
   17    9
     169973.87000000
      24699.06600000
       7175.48510000
       2478.79200000
        917.73259000
        351.75140000
        137.51557000
         54.43028600
         21.72256900
          8.71944840
          3.51471660
          1.42121320
          0.57607650
          0.23395250
          0.09515600
          0.03875100
          0.01550040
  0.000243550000 -0.000061770000  0.000012240000 -0.000025450000  0.000067200000 -0.000044760000  0.000076810000 -0.000076230000  0.000091960000
  0.000853710000 -0.000216490000  0.000042890000 -0.000089050000  0.000230910000 -0.000140890000  0.000219950000 -0.000188450000  0.000324580000
  0.002190110000 -0.000558280000  0.000110760000 -0.000230720000  0.000628060000 -0.000475830000  0.000914880000 -0.001048080000  0.000850260000
  0.006868710000 -0.001748420000  0.000346220000 -0.000717670000  0.001802380000 -0.000910280000  0.001062580000 -0.000359600000  0.002520270000
  0.020599810000 -0.005331670000  0.001059410000 -0.002208860000  0.006132210000 -0.004984590000  0.010091700000 -0.012298190000  0.008564880000
  0.061321910000 -0.016137010000  0.003202450000 -0.006636970000  0.016583810000 -0.007900630000  0.008019270000 -0.000623180000  0.022932180000
  0.161293090000 -0.045367570000  0.009070060000 -0.018919920000  0.053255150000 -0.044284360000  0.090515100000 -0.114529510000  0.076425500000
  0.339354120000 -0.109061930000  0.021955490000 -0.045299270000  0.113161170000 -0.048941400000  0.035375680000  0.012549690000  0.175633760000
  0.407325740000 -0.187311250000  0.038898780000 -0.086810840000  0.292596650000 -0.326310610000  0.751393260000 -1.142540210000  1.036408590000
  0.150840910000 -0.084892750000  0.017865270000 -0.041833350000  0.041521950000  0.345909650000 -1.384148550000  2.981402550000 -4.306639720000
  0.001947810000  0.336787010000 -0.079122260000  0.334143900000 -1.455933980000  0.985544350000 -0.468918760000 -2.563470680000  7.178337790000
  0.004148650000  0.597066740000 -0.185001890000  0.217625380000  0.305164500000 -1.502078440000  2.722955010000 -0.269613530000 -8.429880290000
 -0.001893780000  0.229640510000 -0.203424740000  0.122775960000  1.536946750000 -0.024224760000 -2.364927910000  3.748354380000  8.202571090000
  0.001236380000 -0.006858190000  0.127613210000 -0.962696000000 -0.523553430000  1.311814280000 -0.498243010000 -6.099900210000 -6.843506170000
 -0.000635910000  0.007305440000  0.655853220000 -0.468912630000 -0.767642850000  0.052645080000  3.189815990000  6.133191260000  4.786357390000
  0.000435670000 -0.002794330000  0.399882440000  0.821621940000  0.205339770000 -2.238608690000 -3.526411880000 -3.998382390000 -2.521139820000
 -0.000118010000  0.001009700000 -0.016103630000  0.408467280000  0.476149900000  1.854895500000  1.638060390000  1.323475720000  0.735119990000
    3
 -4.9116200000e1 -3.779600000000 -0.253400000000
* p-type functions
   12    8
        557.13078000
        135.48388000
         47.21295800
         18.00095500
          7.11466070
          2.86302400
          1.16401850
          0.47630470
          0.19573560
          0.08067830
          0.03332660
          0.01333060
  0.000867680000 -0.000162880000  0.001289180000 -0.000676650000  0.001501530000 -0.000917230000  0.002083200000 -0.006272390000
  0.006023670000 -0.001127290000  0.008868770000 -0.004809430000  0.016093840000 -0.024921030000  0.030877070000  0.008095780000
  0.026082890000 -0.004948780000  0.040534760000 -0.021574130000  0.046266090000 -0.023047210000  0.076916850000 -0.273113290000
  0.094409310000 -0.018159440000  0.161588720000 -0.094552370000  0.379171140000 -0.692114370000  1.231517390000 -0.718474430000
  0.241581280000 -0.048273600000  0.476794490000 -0.273962250000  0.630823020000  0.157121280000 -2.209143060000  2.234711370000
  0.387364610000 -0.073045950000  0.276239740000 -0.011231560000 -1.213932360000  1.490012130000  1.641411400000 -3.348973600000
  0.355995350000 -0.066644280000 -0.570927180000  0.506135880000 -0.128973270000 -2.327118510000 -0.072164380000  4.008023590000
  0.122516930000 -0.011128040000 -0.388602400000  0.216854810000  1.211276380000  1.396219880000 -1.650931640000 -4.248961650000
  0.003309160000  0.264064360000 -0.101312170000 -0.901810540000 -0.357287660000  0.552314840000  2.764610810000  3.959607310000
  0.002274510000  0.544652890000  0.121565200000 -0.343871310000 -0.703581570000 -1.578861620000 -2.714426370000 -3.071473660000
 -0.000899230000  0.299460560000  0.282514070000  0.996455800000  0.594547360000  1.053930920000  1.632965710000  1.747197590000
  0.000289000000  0.015555160000  0.014846720000  0.054129650000  0.007031980000 -0.135595470000 -0.437845960000 -0.532751290000
    1
 -2.280500000000
* d-type functions
    6    6
         10.99851400
          3.63307900
          1.20009500
          0.39642100
          0.13094800
          0.05237900
  0.161867570000 -0.078901030000  0.466101560000 -0.544794530000  0.904628800000 -0.639636200000
  0.579541320000 -0.160486650000  0.457775720000  0.222091760000 -1.088483330000  1.108960210000
  0.427581940000  0.034263120000 -0.797886580000  0.542567520000  0.577710370000 -1.405108280000
  0.022735080000  0.198671000000 -0.209398060000 -0.869473250000  0.297605380000  1.623322120000
  0.024702610000  0.537083710000  0.192916190000 -0.223651950000 -1.067270760000 -1.554675650000
  0.005605980000  0.406544760000  0.241613040000  0.719071970000  0.894170660000  0.906549440000
    0
* f-type functions
    2    2
          4.84410500
          0.17459700
  0.999422830000 -0.035683270000
  0.024765830000  0.999752940000
    0
* g-type functions
    2    2
          6.05500000
          0.21800000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Al.ANO-rcc.Roos.17s12p5d3f2g.9s9p5d3f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
ALUMINIUM (17s,12p,5d,3f,2g) -> [9s,9p,5d,3f,2g]
************************************************************************
* Al Aluminium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            5d two for 2p correlation and three for 3s,3p             *
*               CASPT2 optimized.                                      *
*            3f for 3s3p exp. (4/3) times most diffuse 3d              *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Al(2P,s2p)  0.000  CASPT2  1/6                          *
*              Al(4P,sp2)  0.000  CASPT2  1/6                          *
*              Al+(1S,s2)  0.000  CASPT2  1/6                          *
*              Al2         0.000  CASPT2  1/2                          *
*                                                                      *
* Contraction range: 4s2p - 9s9p5d3f2g                                 *
* Results                                                              *
* Contraction      CASPT2(Al,2P)    IP     4P       EA                 *
* MB: 3s2p         -242.3285626705  5.275  2.815                       *
* DZP:4s3p1d       -242.3806553427  5.637  3.245                       *
* TZP:5s4p2d1f     -242.5315728649  5.733  3.507                       *
* QZP:6s5p3d2f     -242.5431525962  5.773  3.554                       *
* large:9s9p5d3f   -242.5593800386  5.792  3.581                       *
* Primitive:       -242.5596684297  5.797  3.593  0.253                *
* Expt.                             5.984  3.607  0.433                *
*                                                                      *
* The Al dimer 3Pi_u state: CASPT2 results with 3s,3p active (6/8) with*
* and without counterpoise correction (CP).  Contraction: 9s8p5d3f.    *
* 2p correlated at the CASPT2 level, no level shift, Focktype=G1.      *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Other&.   *
* R_e(A)   2.758        2.758         2.719       2.722      2.727     *
* D_0(eV)  0.966        0.963         1.391       1.391      1.381     *
* omega_e    270          270           278         277        277     *
* T_e(3Sigma_g^-)(cm-1):                             34        174     *
* &From the work of Bauschlicher et al., J. Chem. Phys. 86, 7007 (1987)*
* Experimental D_e=1.55+-0.15 eV. Spin-orbit effects on D_e: -0.014 eV *
************************************************************************
Options
OrbitalEnergies
EndOptions
    13.0   4
* s-type functions
   17    9
     208459.49000000
      29971.59800000
       8764.45650000
       3060.70730000
       1147.49630000
        445.75595000
        176.70642000
         70.94362000
         28.72400000
         11.69892300
          4.78536970
          1.96375180
          0.80785940
          0.33299060
          0.13746930
          0.05682380
          0.02272950
 -0.000254710000  0.000063550000  0.000019180000 -0.000021860000  0.000069300000 -0.000049660000  0.000073480000 -0.000073280000  0.000148800000
 -0.000876510000  0.000218770000  0.000066000000 -0.000075380000  0.000235000000 -0.000159250000  0.000222030000 -0.000176760000  0.000549480000
 -0.002150020000  0.000539130000  0.000162770000 -0.000184730000  0.000603910000 -0.000474120000  0.000760420000 -0.000965740000  0.001142720000
 -0.006537630000  0.001638730000  0.000494000000 -0.000566630000  0.001713170000 -0.001027480000  0.001206920000 -0.000191080000  0.004435520000
 -0.019096640000  0.004861050000  0.001467270000 -0.001658190000  0.005554290000 -0.004623180000  0.007698680000 -0.010956760000  0.010114940000
 -0.055828370000  0.014452800000  0.004350450000 -0.004988320000  0.015100090000 -0.008785800000  0.009184240000  0.001386940000  0.039414700000
 -0.146570210000  0.040397380000  0.012161100000 -0.013661860000  0.047187920000 -0.040493470000  0.065201050000 -0.098849010000  0.087620530000
 -0.314377380000  0.098180910000  0.029393990000 -0.033378410000  0.104979870000 -0.061118550000  0.043358660000  0.029789730000  0.293602320000
 -0.413065550000  0.178978330000  0.053715850000 -0.060265810000  0.259056320000 -0.281544070000  0.461586640000 -0.888622420000  1.316296580000
 -0.190144670000  0.117844550000  0.035558380000 -0.046837980000  0.169901500000 -0.005885530000 -0.463895800000  1.684377690000 -5.203081800000
 -0.004987540000 -0.273328520000 -0.086136740000  0.170405070000 -1.326253690000  1.543792000000 -1.684467700000  0.054944670000  7.710744090000
 -0.000646250000 -0.606818200000 -0.246400390000  0.250606560000 -0.143314250000 -1.380076410000  3.796547040000 -3.431557890000 -7.874305780000
  0.003631240000 -0.273135930000 -0.263497000000  0.383916810000  1.592511690000 -1.388859820000 -3.421098910000  6.258633680000  6.728899710000
 -0.000872910000  0.002076290000  0.197922750000 -1.059550590000  0.172758640000  3.823506340000  0.766556500000 -7.482834690000 -5.097710920000
  0.004687670000 -0.028983250000  0.704321690000 -0.864699990000 -1.759606850000 -3.141088590000  2.198971270000  7.018054980000  3.415109760000
  0.001564740000 -0.010052720000  0.305905730000  1.529653940000  0.991891180000  0.383624820000 -3.447364740000 -4.965745490000 -1.845720270000
  0.000221270000 -0.001709230000  0.000082920000  0.020269360000  0.107578170000  0.822254280000  2.010201870000  1.982050770000  0.593897770000
    3
 -5.8619700000e1 -4.928100000000 -0.394200000000
* p-type functions
   12    9
        677.76458000
        164.83442000
         57.68342400
         22.10867400
          8.78775140
          3.55708740
          1.45487800
          0.59893630
          0.24763730
          0.10269950
          0.04268530
          0.01707410
  0.000881160000 -0.000177980000  0.000812760000 -0.001239770000  0.000980640000 -0.001287580000  0.000985480000 -0.002606040000  0.004388830000
  0.006061250000 -0.001221700000  0.005466520000 -0.008546280000  0.009209790000 -0.017008610000  0.026076740000 -0.026516890000  0.000545910000
  0.026171230000 -0.005339430000  0.025203010000 -0.038879780000  0.030207400000 -0.037860870000  0.025482460000 -0.100896180000  0.188783420000
  0.095168530000 -0.019625340000  0.098151800000 -0.162730460000  0.207979650000 -0.433935920000  0.784394940000 -1.228748890000  0.708770920000
  0.245178370000 -0.052216610000  0.295570750000 -0.487911300000  0.424583500000 -0.453544260000 -0.509502690000  2.526066930000 -2.011861540000
  0.398367490000 -0.084741690000  0.196241420000 -0.134263690000 -0.528354290000  1.514504810000 -1.165819160000 -2.572639690000  2.894735760000
  0.352889310000 -0.084638940000 -0.227579390000  0.805285810000 -0.635781420000 -0.834433530000  2.779615490000  1.686435360000 -3.365452910000
  0.102570120000  0.023461480000 -0.249352820000  0.319018850000  1.085489260000 -0.939972920000 -3.270213900000 -0.422103870000  3.597421390000
  0.001299550000  0.350207870000 -0.655677660000 -0.935081900000  0.356963350000  2.091695880000  2.444108690000 -0.846800180000 -3.661368260000
  0.001212430000  0.517202410000  0.274428740000 -0.044594410000 -1.588393550000 -1.833503470000 -0.933855510000  1.825275740000  3.514208220000
 -0.000615010000  0.232061690000  0.582637770000  0.608783080000  0.939543170000  0.521245630000 -0.392379210000 -2.080908580000 -2.845442120000
  0.000104380000  0.011103190000  0.027139470000  0.036316970000  0.228673430000  0.383483470000  0.671121090000  1.248375320000  1.427219910000
    2
 -3.216100000000 -0.209800000000
* d-type functions
    5    5
          7.33783400
          2.93513370
          0.51202500
          0.20481000
          0.08192400
  0.031482020000 -0.388265640000  0.353331420000 -1.005169440000  0.887252890000
  0.073662190000 -0.614511970000  0.017910880000  0.801312200000 -1.159477360000
  0.198693620000 -0.232618170000 -0.711741070000  0.558093130000  1.410195770000
  0.557460470000  0.281760130000 -0.242343040000 -1.239278500000 -1.636328970000
  0.369926040000  0.083337910000  0.856138050000  0.904540260000  0.871203650000
    0
* f-type functions
    3    3
          0.68269900
          0.27307960
          0.10923100
  0.106666890000 -0.687826330000  1.195188920000
  0.697042810000 -0.264359000000 -1.589418420000
  0.326856450000  0.857616710000  1.034697480000
    0
* g-type functions
    2    2
          0.34140000
          0.13650000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Si.ANO-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
SILICON (17s,12p,5d,4f,2g) -> [8s,7p,5d,4f,2g]
************************************************************************
* Si Silicon atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
*                                                                      *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            1f with exponent 0.40x lowest exponent                    *
*            2g, 1 CASPT2 optimized, split 0.4                         *
*                                                                      *
*                                                                      *
* Contraction: State       Field  Method  Weight                       *
*              Si(3P,s2p2) 0.000  CASPT2  1/4                          *
*              Si(5S,sp3)  0.000  CASPT2  1/4                          *
*              Si+(2P,s2p) 0.000  CASPT2  1/4                          *
*              Si2         0.000  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results                                                              *
* Contraction       CASPT2(Si,3P)   IP     5S     EA(with SO)          *
* MB: 3s2p       -289.4647840344  7.712   2.815                        *
* DZP: 4s3p1d    -289.5150039724  7.876   3.689                        *
* TZP:5s4p2d1f   -289.5255556739  7.974   3.867                        *
* QZP:6s5p3d2f   -289.5273982633  7.985   3.905                        *
* large:8s7p5d4f -289.5281146405  7.990   3.919  1.329                 *
* Primitive:     -289.5281335861  7.990   3.920                        *
* Expt.(J-aver)                   8.136    -     1.390                 *
*                                                                      *
* The Si dimer: CASPT2 results with 3s,3p,3d active (8/14) with        *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)     2.277       2.277        2.262      2.263       2.246      *
* De(eV)    2.926       2.935        3.172      3.166                  *
* D0(eV)    2.895       2.894        3.141      3.135       3.21       *
* omega_e(cm-1) 497     497          505        505         511        *
* 0.032 eV is substracted from D_e and D_0 due to spin-orbit coupling  *
************************************************************************
Options
OrbitalEnergies
EndOptions
    14.0   4
* s-type functions
   17    8
     250095.97000000
      35803.20000000
      10522.48300000
       3701.77450000
       1399.39330000
        548.38895000
        219.36269000
         88.88225900
         36.32337700
         14.93346300
          6.16634850
          2.55455650
          1.06095070
          0.44150240
          0.18401680
          0.07679620
          0.03071850
  0.000266130000 -0.000070900000  0.000019970000 -0.000017480000  0.000028870000 -0.000036630000  0.000006130000 -0.000084620000
  0.000897640000 -0.000239270000  0.000067350000 -0.000059010000  0.000095900000 -0.000113580000  0.000017420000 -0.000204900000
  0.002124690000 -0.000568580000  0.000160350000 -0.000139830000  0.000239180000 -0.000339680000  0.000073290000 -0.001016680000
  0.006296720000 -0.001686090000  0.000474250000 -0.000415690000  0.000653960000 -0.000644560000  0.000085300000 -0.000147130000
  0.018001670000 -0.004885330000  0.001380230000 -0.001194320000  0.002118170000 -0.003226200000  0.000936640000 -0.010494870000
  0.051907020000 -0.014321880000  0.004035700000 -0.003495850000  0.005583290000 -0.004972150000  0.001694590000  0.006708550000
  0.136060540000 -0.039719810000  0.011286170000 -0.009470300000  0.018013340000 -0.026971620000  0.015627380000 -0.063558190000
  0.295388620000 -0.096706190000  0.027597650000 -0.022394980000  0.040829200000 -0.030032400000  0.050077640000  0.208597670000
  0.411051480000 -0.180796950000  0.053159880000 -0.039020410000  0.099615510000 -0.145192250000  0.230531820000  0.064638400000
  0.217044310000 -0.142160510000  0.042847810000 -0.030542510000  0.057620010000  0.075471570000  0.136133110000  1.405542420000
  0.013434090000  0.231720280000 -0.075899190000  0.052790060000 -0.147438580000 -0.138740730000 -0.685002800000 -5.552619220000
  0.004994280000  0.618429670000 -0.267179070000  0.218342280000 -0.680889280000  1.720837080000 -1.619914520000  8.366733840000
 -0.002251750000  0.308985170000 -0.290314180000  0.418582490000 -0.246909760000 -2.613230310000  5.514140560000 -8.025136810000
  0.001621990000 -0.000749380000  0.245101870000 -0.743608960000  3.045401040000  0.439887540000 -7.548587080000  6.114994860000
 -0.001206770000  0.019463490000  0.693912530000 -1.071190410000 -3.026739780000  2.901668410000  7.070966210000 -4.011508000000
  0.000088150000  0.005155900000  0.286372550000  1.210477920000  0.329581000000 -4.146999230000 -4.706157080000  2.118165500000
 -0.000079600000  0.001762170000  0.009951130000  0.404929690000  0.805034360000  2.227471220000  1.713296890000 -0.665306790000
    3
 -6.8976100000e1 -6.182300000000 -0.541600000000
* p-type functions
   12    7
        843.53382000
        204.90726000
         72.24878700
         27.96136500
         11.23228200
          4.59693730
          1.90148330
          0.79178280
          0.33116620
          0.13894230
          0.05842570
          0.02337030
  0.000840150000 -0.000189450000  0.000218040000 -0.000333150000  0.000569820000 -0.000541400000  0.000545650000
  0.005707730000 -0.001284090000  0.001401610000 -0.001591980000  0.003937810000 -0.010828390000  0.004430380000
  0.024472590000 -0.005575340000  0.006488620000 -0.010473360000  0.017329660000 -0.012189420000  0.017674310000
  0.089376360000 -0.020553430000  0.022293540000 -0.024772600000  0.066588870000 -0.198287120000  0.092232570000
  0.235377560000 -0.055912140000  0.066142380000 -0.112904170000  0.190130210000 -0.122207480000  0.187893480000
  0.397273180000 -0.095997570000  0.102571800000 -0.086468470000  0.284039380000 -1.069642370000  0.304426460000
  0.361633600000 -0.099121460000  0.151062240000 -0.397640700000  0.155152270000  2.799428160000 -1.641797530000
  0.104912520000  0.042932020000 -0.103304250000  0.935649520000 -2.210845100000 -2.722435360000  2.769048550000
  0.001728310000  0.378251190000 -0.942409320000  0.550624200000  3.126403950000  1.406555590000 -3.472748730000
  0.001378070000  0.504966140000  0.203748170000 -1.954184920000 -2.149776470000  0.105293730000  3.813379260000
 -0.000590670000  0.205398150000  0.795838530000  1.160619360000  0.449888400000 -1.075443000000 -3.376033880000
  0.000143460000  0.008687190000  0.078876060000  0.218924460000  0.415042760000  0.897629360000  1.791570660000
    2
 -4.254400000000 -0.296900000000
* d-type functions
    5    5
          2.01053330
          0.79109810
          0.31127870
          0.12248090
          0.04899240
  0.013355320000 -0.051300710000  0.124471030000 -0.367561880000  1.537093410000
  0.129289520000  0.332152750000 -1.290875610000 -0.605715100000 -1.855489210000
  0.593759340000  0.703523710000  1.004433080000  1.568340570000  1.527370950000
  0.373304800000 -0.837189570000  0.227682590000 -1.888363300000 -1.134766940000
  0.050064530000 -0.335353560000 -0.735697040000  1.268710280000  0.574358900000
    0
* f-type functions
    4    4
          0.71849250
          0.34744460
          0.16801530
          0.06720610
  0.155812400000 -0.449940280000  1.416027900000 -1.043931080000
  0.569725000000 -0.641812080000 -1.595449800000  2.150466320000
  0.352196080000  0.951565830000  0.345180680000 -2.237004040000
  0.069564540000  0.235976650000  0.543130990000  1.363931870000
    0
* g-type functions
    2    2
          0.51880000
          0.20410000
  0.654413460000 -1.015519920000
  0.473381280000  1.111507020000
    0

/P.ANO-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
PHOSPHORUS (17s,12p,5d,4f,2g) -> [8s,7p,5d,4f,2g]
************************************************************************
* P Phosphorus atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
*                                                                      *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            1f with exponent 0.40x lowest exponent                    *
*            2g with exponents = CASPT2, 1 optimized, split 0.4        *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              P(4S, s2p3)   0.000  CASPT2  1/8                        *
*              P(2D, s2p3)   0.000  CASPT2  1/8                        *
*              P+(3P, s2p2)  0.000  CASPT2  1/8                        *
*              P-(3P, s2p4)  0.000  CASPT2  1/8                        *
*              P2(GS)        0.000  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(P,4S)    2D     IP     EA                   *
* MB: 3s2p        -341.5314627171  1.947  10.31 -2.315                 *
* DZP: 4s3p1d     -341.6063382962  1.747  10.30 -0.087                 *
* TZP:5s4p2d1f    -341.6235722747  1.517  10.41  0.400                 *
* QZP:6s5p3d2f    -341.6295893015  1.459  10.45  0.513                 *
* large:8s7p5d4f  -341.6315858179  1.446  10.46  0.544                 *
* Primitive:      -341.6316201941  1.446  10.46  0.545                 *
* Expt.(J-aver)                    1.410  10.53  0.736                 *
*                                                                      *
* The P dimer: CASPT2 results with 3s,3p active (10/8) with            *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.920      1.920        1.909      1.910       1.893      *
* De(eV)     4.177      4.177        4.878      4.859                  *
* D0(eV)     4.130      4.130        4.831      4.812        5.04      *
* w_e(cm-1)    754        754         7615        760         781      *
* No effect to first order of spin-orbit coupling on the D_e (D_0)     *
************************************************************************
Options
OrbitalEnergies
EndOptions
    15.0   4
* s-type functions
   17    8
     296647.55000000
      42380.03000000
      12503.85600000
       4422.49370000
       1681.84780000
        663.21490000
        267.00585000
        108.89592000
         44.79731400
         18.54031200
          7.70709950
          3.21437500
          1.34401270
          0.56308700
          0.23628700
          0.09928110
          0.03971240
 -0.000277970000  0.000065970000  0.000042450000 -0.000020710000  0.000030320000 -0.000039380000  0.000014850000 -0.000112250000
 -0.000919590000  0.000218450000  0.000140480000 -0.000068520000  0.000098580000 -0.000119360000  0.000045360000 -0.000281130000
 -0.002111570000  0.000503330000  0.000323960000 -0.000157690000  0.000240730000 -0.000351540000  0.000139700000 -0.001235850000
 -0.006117610000  0.001461030000  0.000938090000 -0.000456710000  0.000632610000 -0.000623460000  0.000253140000 -0.000403690000
 -0.017156240000  0.004147480000  0.002666800000 -0.001289840000  0.002061900000 -0.003255820000  0.001454980000 -0.012290320000
 -0.048905860000  0.012039410000  0.007699590000 -0.003702470000  0.005236750000 -0.004556750000  0.002802090000  0.005576910000
 -0.128061180000  0.033289920000  0.021236030000 -0.009969380000  0.017456990000 -0.027052800000  0.018339490000 -0.076438770000
 -0.280855960000  0.081855160000  0.051432690000 -0.023169500000  0.039208140000 -0.028037040000  0.050157780000  0.206846450000
 -0.408790600000  0.158143700000  0.097899950000 -0.040366210000  0.103135170000 -0.153568570000  0.224967670000  0.038255540000
 -0.239937830000  0.141889200000  0.085829050000 -0.033441180000  0.070265240000  0.069110460000  0.148220200000  1.613638650000
 -0.020129240000 -0.179413450000 -0.105385750000  0.039743000000 -0.136245800000 -0.166788690000 -0.616538390000 -5.901950480000
 -0.005211040000 -0.551930570000 -0.405333240000  0.236353920000 -0.713731110000  1.832374430000 -1.820391110000  8.686224570000
 -0.001161480000 -0.269938990000 -0.366795960000  0.478799250000 -0.264578400000 -2.745378380000  5.779584900000 -8.246137310000
  0.003589960000 -0.048810870000  0.252762380000 -0.852342080000  3.114852910000  0.522588310000 -7.837193780000  6.244107760000
  0.014642880000 -0.145578960000  0.631092180000 -1.009742920000 -3.115209180000  2.895887820000  7.337442220000 -4.069919550000
  0.006882670000 -0.080411160000  0.309337990000  1.172316080000  0.367006330000 -4.158777620000 -4.861637330000  2.127511260000
  0.000538480000 -0.008906850000  0.021961970000  0.410274160000  0.807643880000  2.222746310000  1.750496460000 -0.659596110000
    3
 -8.0189300000e1 -7.547200000000 -0.699200000000
* p-type functions
   12    7
       1018.41220000
        247.39820000
         87.79048200
         34.24860000
         13.87701400
          5.73030980
          2.39200680
          1.00527670
          0.42439290
          0.17973060
          0.07629100
          0.03051640
  0.000823110000 -0.000195830000  0.000196480000 -0.000261040000  0.000443370000 -0.000449860000  0.000555870000
  0.005507220000 -0.001308310000  0.001270140000 -0.001413480000  0.002318570000 -0.004469840000  0.011727610000
  0.023423400000 -0.005635730000  0.005712880000 -0.007880900000  0.013644640000 -0.012330250000  0.011385050000
  0.085691030000 -0.020858900000  0.020321120000 -0.022387420000  0.037394830000 -0.076722400000  0.214960310000
  0.228880430000 -0.057676110000  0.059638250000 -0.084996160000  0.153625680000 -0.142330360000  0.134227520000
  0.397111670000 -0.102511240000  0.099600010000 -0.098446970000  0.149131240000 -0.396515060000  1.180794460000
  0.367905230000 -0.105931630000  0.125349040000 -0.243965160000  0.392646210000  0.285761320000 -3.435023010000
  0.105637090000  0.060909780000 -0.109693090000  0.454819770000 -1.720467330000  1.617420030000  4.168829300000
 -0.000358810000  0.393662060000 -0.721428800000  0.911030070000  1.174384350000 -3.448698020000 -3.595621000000
 -0.000516450000  0.471351310000 -0.003709170000 -1.406475170000  0.835128990000  3.978917660000  2.571296630000
 -0.001324460000  0.204967390000  0.646806190000 -0.063870240000 -1.966905370000 -3.039441610000 -1.441461600000
  0.000004520000  0.030803370000  0.374609740000  0.903134280000  1.243813920000  1.267051160000  0.484525380000
    2
 -5.399600000000 -0.391600000000
* d-type functions
    5    5
          2.72018530
          1.07222220
          0.42264050
          0.16659330
          0.06663730
  0.031277040000 -0.015949160000  0.015171150000 -0.364844090000  1.546860240000
  0.124934910000  0.349089150000 -0.905773070000 -0.809662420000 -2.007976780000
  0.570677350000  0.661271300000  0.482988080000  1.752807700000  1.622749340000
  0.391095820000 -0.779107350000  0.743762760000 -1.811479400000 -1.085834030000
  0.058349110000 -0.363004840000 -1.047825300000  1.065545940000  0.479939020000
    0
* f-type functions
    4    4
          0.89440190
          0.44087230
          0.21731660
          0.08692660
  0.165812740000 -0.597079200000  0.990035520000 -1.481683330000
  0.547822760000 -0.473736960000 -0.904655110000  2.716331030000
  0.351980470000  0.883247180000 -0.326897980000 -2.363672080000
  0.090533280000  0.217443990000  0.970696410000  1.118000350000
    0
* g-type functions
    2    2
          0.96650100
          0.38660000
  0.305819900000 -1.180478000000
  0.793021360000  0.926375330000
    0

/S.ANO-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
SULFUR (17s,12p,5d,4f,2g) -> [8s,7p,5d,4f,2g]
************************************************************************
* S Sulfur atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            1f with exponent 0.40x lowest exponent                    *
*            2g 1 CASPT2 optimized, split 0.4                          *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              S(3P, s2p4)   0.000  CASPT2  1/5                        *
*              S(1D, s2p4)   0.000  CASPT2  1/5                        *
*              S+(4S, s2p3)  0.000  CASPT2  1/5                        *
*              S-(2P, s2p5)  0.000  CASPT2  1/5                        *
*              S2(GS)        0.000  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(S,3P)    1D     IP     EA                   *
* MB: 3s2p        -398.5842345222  1.443  10.09  -.742                 *
* DZP: 4s3p1d     -398.6860984854  1.353  9.677  1.359                 *
* TZP:5s4p2d1f    -398.7183187337  1.202  9.983  1.759                 *
* QZP:6s5p3d2f    -398.7298950375  1.164  10.11  1.882                 *
* large:8s7p5d4f  -398.7333751364  1.155  10.13  1.917                 *
* Primitive:      -398.7334371082  1.155  10.13  1.917                 *
* Expt.(J-aver)                    1.121  10.33  2.080                 *
*                                                                      *
* The S dimer: CASPT2 results with 3s,3p active (8/14) with            *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.924      1.924        1.897         1.899    1.889      *
* De(eV)     3.346      3.346        4.616         4.576               *
* D0(eV)     3.304      3.304        4.572         4.532     4.38?     *
* w_e(cm-1)    681        681          723           717      726      *
*SO destabilization of 0.045 eV subtracted from D_e and D_0 (from S)   *
************************************************************************
Options
OrbitalEnergies
EndOptions
    16.0   4
* s-type functions
   17    8
     346348.23000000
      49391.14600000
      14610.99000000
       5187.20950000
       1980.96760000
        784.63139000
        317.32779000
        130.01976000
         53.73820800
         22.34589600
          9.33325120
          3.91118680
          1.64320660
          0.69174560
          0.29167360
          0.12314410
          0.04925760
  0.000290920000 -0.000081010000  0.000022800000 -0.000023420000  0.000033890000 -0.000045790000  0.000056800000 -0.000110410000
  0.000946650000 -0.000263880000  0.000074210000 -0.000076370000  0.000108070000 -0.000136060000  0.000180400000 -0.000438130000
  0.002119230000 -0.000592630000  0.000167190000 -0.000170890000  0.000259110000 -0.000395730000  0.000440010000 -0.000452570000
  0.006021610000 -0.001687620000  0.000473720000 -0.000489990000  0.000655750000 -0.000660120000  0.001077330000 -0.004059440000
  0.016597260000 -0.004703570000  0.001331060000 -0.001352930000  0.002143820000 -0.003580550000  0.003708020000 -0.001166290000
  0.046839890000 -0.013506070000  0.003798010000 -0.003928200000  0.005188750000 -0.004544850000  0.008543400000 -0.037669100000
  0.122425810000 -0.037119590000  0.010581080000 -0.010676370000  0.017530730000 -0.029346280000  0.031380030000 -0.010327940000
  0.270224350000 -0.091147230000  0.026019700000 -0.026618130000  0.036728210000 -0.027086820000  0.063752400000 -0.301522640000
  0.405416570000 -0.177804180000  0.052790010000 -0.051830270000  0.098407800000 -0.168089870000  0.199053700000 -0.056859250000
  0.255715270000 -0.170695920000  0.051918780000 -0.053622450000  0.061984390000  0.078996020000  0.068684640000 -1.050134570000
  0.026716930000  0.174231630000 -0.056928280000  0.070806110000 -0.087065550000 -0.223532580000 -0.367178120000  5.152078760000
  0.003903320000  0.632836820000 -0.290951900000  0.286249810000 -0.740290380000  2.054763650000 -2.138376030000 -8.041991220000
 -0.002041890000  0.358866350000 -0.316328280000  0.496263070000 -0.251152860000 -3.105251840000  6.079559190000  7.734799590000
  0.001490340000 -0.000964440000  0.293099380000 -1.071092820000  3.119727620000  0.888325120000 -8.159286600000 -5.864696480000
 -0.000621070000  0.006599420000  0.667874270000 -0.792074700000 -3.265733430000  2.613491320000  7.681129880000  3.818766710000
  0.000441670000 -0.005222660000  0.287251990000  1.198818530000  0.492015820000 -3.978990270000 -5.138945580000 -1.984734750000
 -0.000003240000  0.000293850000  0.015168870000  0.324757500000  0.834562390000  2.152243000000  1.874455790000  0.606508820000
    3
 -9.2294400000e1 -9.054400000000 -0.884500000000
* p-type functions
   12    7
       1129.12690000
        274.03515000
         97.40258400
         38.08551800
         15.47103300
          6.40565900
          2.68128280
          1.13000500
          0.47839950
          0.20318050
          0.08649230
          0.03459690
  0.000905860000 -0.000224540000  0.000214810000 -0.000334380000  0.000490380000 -0.000461690000  0.000679020000
  0.006000330000 -0.001488500000  0.001378680000 -0.001833310000  0.003013100000 -0.006062040000  0.010664620000
  0.025311660000 -0.006349420000  0.006127060000 -0.009895640000  0.014435200000 -0.011123480000  0.015960220000
  0.091989410000 -0.023442820000  0.021704570000 -0.028523360000  0.048492890000 -0.104647650000  0.194927750000
  0.241650280000 -0.063702570000  0.062437340000 -0.104641380000  0.158264770000 -0.125512560000  0.172185160000
  0.410290960000 -0.111970830000  0.101086190000 -0.113288380000  0.200876660000 -0.562147670000  0.977944650000
  0.352192870000 -0.103472780000  0.117082310000 -0.278563450000  0.248651600000  0.944159910000 -3.239538970000
  0.082816450000  0.109038880000 -0.162618280000  0.735248310000 -1.845503330000  0.562484480000  4.309974990000
  0.000092800000  0.418387410000 -0.664612830000  0.633580760000  1.878982140000 -2.550474670000 -4.092490910000
 -0.002238970000  0.436940910000 -0.002567190000 -1.501272460000 -0.089807740000  3.574458830000  3.218798700000
 -0.001310500000  0.186197010000  0.710281730000  0.246703120000 -1.402349740000 -3.054124510000 -1.967673890000
 -0.000220920000  0.028371190000  0.321344140000  0.715785390000  1.137518350000  1.388407900000  0.716202660000
    2
 -6.682800000000 -0.438400000000
* d-type functions
    5    5
          3.00536790
          1.21729760
          0.49305560
          0.19970780
          0.07988310
  0.035815000000 -0.083393570000  0.208834730000 -0.169163670000  1.623327950000
  0.167341860000  0.514140140000 -1.266770240000 -0.981711660000 -1.871494580000
  0.576052510000  0.528225540000  1.022142100000  1.975426710000  1.429758610000
  0.350140660000 -0.855514190000  0.287076200000 -2.073004980000 -1.002743090000
  0.044674610000 -0.268032440000 -0.883775780000  1.254918630000  0.468459050000
    0
* f-type functions
    4    4
          1.10009880
          0.52721330
          0.25266270
          0.10106510
  0.216181720000 -0.690923910000  1.281846570000 -1.025814830000
  0.545528530000 -0.279423570000 -1.602506760000  2.148682960000
  0.328933010000  0.807829290000  0.410416540000 -2.243247760000
  0.074864670000  0.205942760000  0.604001320000  1.337422040000
    0
* g-type functions
    2    2
          1.14181900
          0.45672700
  0.355722960000 -1.166411090000
  0.752926490000  0.959247280000
    0

/Cl.ANO-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
CHLORINE (17s,12p,5d,4f,2g) -> [8s,7p,5d,4f,2g]
************************************************************************
* Cl Chlorine atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            1f with exponent 0.40x lowest exponent                    *
*            2g 1 exponent CASPT2 optimized, split 0.4                 *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Cl(2P, s2p5)   0.000  CASPT2  1/6                       *
*              Cl+(3P, s2p4)  0.000  CASPT2  1/6                       *
*              Cl-(1S, s2p6)  0.000  CASPT2  1/6                       *
*              Cl2(GS)        0.000  CASPT2  1/2                       *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(Cl,2P)      IP       EA                     *
* MB: 3s2p         -460.8902947434    13.181   1.152		       *
* DZP: 4s3p1d      -461.0169942369    12.448   3.128		       *
* TZP:5s4p2d1f     -461.0623040418    12.627   3.398		       *
* QZP:6s5p3d2f     -461.0798783340    12.747   3.516		       *
* large:8s7p5d4f   -461.0845726909    12.769   3.540		       *
* Primitive:       -461.0846669808    12.769   3.541		       *
* Prim. 3d active  -461.0939077313    12.849   3.507		       *
* Expt.(J-aver)                       13.04    3.401		       *
*                                                                      *
* The Cl dimer: CASPT2 results with 3p active (10/6) with              *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      2.035      2.035        1.997      1.999       1.988      *
* De(eV)     1.674      1.674        2.400      2.379                  *
* D0(eV)     1.643      1.642        2.366      2.345       2.48       *
* w_e(cm-1)  507        507          548        546         560        *
* -0.068 eV has been added to D_e and D_0 due to SOC.                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
    17.0   4
* s-type functions
   17    8
     399432.47000000
      56908.83300000
      16874.76900000
       6010.02780000
       2303.28300000
        915.65994000
        371.72009000
        152.89109000
         63.43630300
         26.48172300
         11.10411200
          4.67162890
          1.97045200
          0.83279460
          0.35254090
          0.14943410
          0.05977360
  0.000304840000 -0.000085440000  0.000028050000 -0.000025940000  0.000036340000 -0.000051420000  0.000062660000 -0.000110860000
  0.000976900000 -0.000274150000  0.000089930000 -0.000083270000  0.000113980000 -0.000151130000  0.000198290000 -0.000438480000
  0.002138290000 -0.000601810000  0.000198050000 -0.000182390000  0.000268800000 -0.000427170000  0.000457410000 -0.000406090000
  0.005969410000 -0.001684910000  0.000551650000 -0.000512680000  0.000660070000 -0.000703380000  0.001169680000 -0.004037380000
  0.016181890000 -0.004614400000  0.001523350000 -0.001395570000  0.002163050000 -0.003761000000  0.003662780000 -0.000476830000
  0.045230170000 -0.013129400000  0.004304710000 -0.003996820000  0.005068070000 -0.004664620000  0.009080630000 -0.037205810000
  0.117924510000 -0.035909770000  0.011934570000 -0.010840950000  0.017523940000 -0.030567430000  0.030246760000 -0.004581040000
  0.261544120000 -0.088383310000  0.029371350000 -0.026894560000  0.036035210000 -0.028242430000  0.066452720000 -0.301293520000
  0.401921540000 -0.174595240000  0.060214620000 -0.053084410000  0.101235090000 -0.179119950000  0.189196830000 -0.050465730000
  0.268744820000 -0.177680360000  0.062571660000 -0.057255050000  0.067436330000  0.070627920000  0.099487800000 -1.138424840000
  0.032816940000  0.152120830000 -0.056611740000  0.064326740000 -0.079214460000 -0.221786190000 -0.412696420000  5.319784830000
  0.003559180000  0.625507540000 -0.327509750000  0.302538000000 -0.767613750000  2.187541960000 -2.060901300000 -8.243499110000
 -0.001707780000  0.363557520000 -0.341991990000  0.513046810000 -0.242133850000 -3.410861010000  6.007070310000  7.943329970000
  0.001297350000  0.009602040000  0.318508830000 -1.130919350000  3.155882560000  1.271229590000 -8.210009580000 -6.046127550000
 -0.000659050000  0.026352210000  0.661761170000 -0.728173810000 -3.346628680000  2.294689460000  7.876762730000  3.948308660000
  0.000245790000  0.004766060000  0.278309110000  1.174133040000  0.552204850000 -3.788887840000 -5.347484580000 -2.051817920000
 -0.000001460000  0.000869540000  0.016827230000  0.329461960000  0.819138270000  2.083164250000  1.967499620000  0.624973560000
    3
 -1.0519920000e2 -1.0663200000e1 -1.086500000000
* p-type functions
   12    7
       1288.97160000
        312.24430000
        111.34634000
         43.73608700
         17.85652400
          7.43276590
          3.12825380
          1.32572140
          0.56441910
          0.24107410
          0.10320890
          0.04128360
  0.000935700000 -0.000247820000  0.000240470000 -0.000372790000  0.000543840000 -0.000449660000  0.000742370000
  0.006125190000 -0.001626540000  0.001527950000 -0.002063290000  0.003733580000 -0.006329090000  0.010309210000
  0.025628040000 -0.006871020000  0.006737530000 -0.010830700000  0.015355220000 -0.010100380000  0.017673910000
  0.092817560000 -0.025357550000  0.023887840000 -0.032059080000  0.060593040000 -0.110299100000  0.188939250000
  0.243461600000 -0.068740670000  0.068773230000 -0.115352490000  0.169506640000 -0.117148420000  0.196895760000
  0.414015880000 -0.122027660000  0.111905340000 -0.126384850000  0.263213220000 -0.589972550000  0.876565840000
  0.347229880000 -0.105964810000  0.120590880000 -0.272850180000  0.073312370000  1.190226620000 -3.149332940000
  0.076468710000  0.137083830000 -0.225239970000  0.857109810000 -1.838172820000  0.014318570000  4.375814770000
  0.002122490000  0.425716110000 -0.641053090000  0.471051370000  2.304459600000 -2.004363430000 -4.308494200000
 -0.000790880000  0.414288460000  0.051740530000 -1.545268820000 -0.732341170000  3.334028860000  3.497350020000
 -0.000202960000  0.182040700000  0.694806340000  0.428133930000 -0.941337330000 -3.113835020000 -2.197127450000
 -0.000092740000  0.030111650000  0.304116320000  0.617485900000  0.983260900000  1.504096220000  0.820101590000
    2
 -8.047800000000 -0.511400000000
* d-type functions
    5    5
          3.62045610
          1.47757170
          0.60302300
          0.24610430
          0.09844170
  0.026701640000 -0.083063000000  0.222531310000 -0.186219740000  1.637529690000
  0.172314970000  0.540825160000 -1.299553590000 -0.960556570000 -1.911532140000
  0.582740400000  0.501064060000  1.086800630000  1.981492690000  1.478499410000
  0.337455930000 -0.858179910000  0.229916300000 -2.097344120000 -1.039409450000
  0.049178810000 -0.256514260000 -0.868858520000  1.264224610000  0.492537950000
    0
* f-type functions
    4    4
          1.35689640
          0.66136460
          0.32235560
          0.12894220
  0.216615860000 -0.726555860000  1.310547830000 -1.060139860000
  0.579768200000 -0.226765700000 -1.693285460000  2.230302610000
  0.296888030000  0.841141360000  0.507455480000 -2.297125750000
  0.048812830000  0.168494700000  0.593557210000  1.358541680000
    0
* g-type functions
    2    2
          1.38713700
          0.55485500
  0.365884280000 -1.163264890000
  0.744529800000  0.965780450000
    0

/Ar.ANO-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
ARGON (17s,12p,5d,4f,2g) -> [8s,7p,5d,4f,2g]
************************************************************************
* Ar Argon atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* Basic primitive: 16s,11p - SCF optimized                             *
*                  4d,3f   - SDCI optimized                            *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            1f with exponent 0.40x lowest exponent                    *
*            2g 1 exponent CASPT2 optimized, split 0.4                 *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ar(1S, s2p6)   0.000  CASPT2  1/3                       *
*              Ar+(2P, s2p5)  0.000  CASPT2  1/3                       *
*              Ar(1S, s2p6)   0.010  CASPT2  1/3                       *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(Ar,1S)      IP                              *
* MB: 3s2p         -528.6208674179    15.250                           *
* DZP: 4s3p1d      -528.7315980877    15.565                           *
* TZP:5s4p2d1f     -528.8271757727    15.556                           *
* QZP:6s5p3d2f     -528.8555789540    15.650                           *
* large:8s7p5d4f   -528.8623236459    15.660                           *
* Primitive:       -528.8626900923    15.660                           *
* Expt.(J-aver)                       15.785                           *
*                                                                      *
* The Ne dimer: CASPT2 results with 3p,4p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    not bound  not bound     3.797        3.814                 *
* De(eV)                            0.0118       0.0107                *
* D0(eV)                            0.0101       0.0091     0.0116     *
* w_e(cm-1)                         29           28                    *
************************************************************************
Options
OrbitalEnergies
EndOptions
    18.0   4
* s-type functions
   17    8
     455476.77000000
      64817.74300000
      19256.98700000
       6877.00730000
       2643.48770000
       1054.23750000
        429.37122000
        177.18859000
         73.76394500
         30.89700700
         12.99948200
          5.48767930
          2.32257160
          0.98498070
          0.41839730
          0.17795940
          0.07118380
  0.000319860000 -0.000091530000  0.000028910000 -0.000034140000  0.000045850000 -0.000059080000  0.000066340000 -0.000142360000
  0.001011620000 -0.000289880000  0.000091480000 -0.000108000000  0.000138600000 -0.000172240000  0.000221060000 -0.000528730000
  0.002170220000 -0.000623610000  0.000197520000 -0.000233360000  0.000343590000 -0.000473560000  0.000404010000 -0.000613340000
  0.005962950000 -0.001719110000  0.000541290000 -0.000639190000  0.000715380000 -0.000776260000  0.001482400000 -0.004410280000
  0.015908120000 -0.004631240000  0.001472200000 -0.001739850000  0.002791540000 -0.004072560000  0.002673010000 -0.001940670000
  0.044046890000 -0.013056870000  0.004116320000 -0.004869720000  0.005066940000 -0.005019070000  0.011998030000 -0.038902420000
  0.114460220000 -0.035539330000  0.011377950000 -0.013484070000  0.022244320000 -0.033166420000  0.020872020000 -0.013726880000
  0.254628670000 -0.087570560000  0.027995260000 -0.033361900000  0.033705150000 -0.032378090000  0.087645750000 -0.299695480000
  0.398477660000 -0.174736930000  0.058154260000 -0.070164980000  0.127944750000 -0.205618550000  0.118786920000 -0.077458480000
  0.278949960000 -0.185798130000  0.063152330000 -0.077995390000  0.027622210000  0.057752850000  0.255746670000 -1.040879670000
  0.038335340000  0.136908890000 -0.048752080000  0.085331230000  0.034487930000 -0.164837060000 -0.861602040000  5.204913020000
  0.003118610000  0.634668780000 -0.330085410000  0.411060550000 -1.227585630000  2.548055620000 -0.957270180000 -8.280325440000
 -0.001384670000  0.382015670000 -0.349503420000  0.658530890000  0.647233870000 -4.919131010000  4.460027240000  8.230643670000
  0.001002740000  0.004975020000  0.342965020000 -1.873526760000  2.621571010000  4.115264410000 -7.029208460000 -6.519659110000
 -0.000643180000  0.011731350000  0.681104410000 -0.002636090000 -4.159336850000 -0.862149270000  7.651458820000  4.475825820000
  0.000282020000 -0.004455920000  0.255942590000  1.170198830000  1.951223850000 -1.853068810000 -5.906103500000 -2.462916280000
 -0.000076280000  0.001291270000  0.004540610000  0.045337130000  0.230784180000  1.634366320000  2.461860620000  0.796722010000
    3
 -1.1908760000e2 -1.2408900000e1 -1.286300000000
* p-type functions
   12    7
       1462.49620000
        354.06731000
        126.69779000
         49.98909500
         20.50929500
          8.58046410
          3.63010490
          1.54652800
          0.66193690
          0.28424280
          0.12234630
          0.04893850
  0.000961790000 -0.000275620000  0.000335300000 -0.000502130000  0.000565800000 -0.000777000000  0.001076980000
  0.006206500000 -0.001785930000  0.002039470000 -0.002940510000  0.005895600000 -0.010776150000  0.000401990000
  0.025757380000 -0.007474230000  0.009282650000 -0.014225200000  0.013791720000 -0.017506300000  0.038685350000
  0.092980400000 -0.027560360000  0.031587100000 -0.046243340000  0.099443640000 -0.196250650000  0.021660430000
  0.243915790000 -0.074687270000  0.095864520000 -0.155877030000  0.157175380000 -0.202181900000  0.425251760000
  0.416285520000 -0.133942160000  0.143343930000 -0.183930150000  0.508384820000 -0.904473820000 -0.503934410000
  0.344116860000 -0.110716360000  0.174921500000 -0.250521260000 -0.721633970000  3.139935990000 -0.305623130000
  0.072917790000  0.162575370000 -0.448633560000  1.479283760000 -1.087936540000 -4.031009120000  1.460405900000
  0.003513850000  0.448760710000 -0.733179310000 -0.719830620000  2.915417910000  3.302186850000 -2.608984840000
  0.000290350000  0.411652210000  0.508682480000 -1.102260630000 -2.877879470000 -1.720120910000  3.536449110000
  0.000476040000  0.147247520000  0.602615380000  1.091436900000  1.184642590000  0.158218400000 -3.513773160000
 -0.000085460000  0.006790050000  0.062024520000  0.116611640000  0.192453290000  0.423445210000  1.983004360000
    2
 -9.574400000000 -0.590300000000
* d-type functions
    5    5
          4.32884170
          1.77423020
          0.72719060
          0.29804820
          0.11921930
  0.027886140000 -0.132230940000  0.162410800000 -0.359245430000  1.622724460000
  0.193753660000  0.734043740000 -1.513734740000 -0.352641360000 -1.930621680000
  0.602274990000  0.324718980000  1.838359790000  1.332567780000  1.557645320000
  0.305103490000 -0.955678730000 -0.715297390000 -1.889325790000 -1.173886010000
  0.028800580000 -0.068659880000 -0.368368770000  1.470391070000  0.607638820000
    0
* f-type functions
    4    4
          1.63117400
          0.82032880
          0.41254910
          0.16501960
  0.245409970000 -0.860942960000  1.571023380000 -0.757216160000
  0.580760500000 -0.040093140000 -2.432611780000  1.857576910000
  0.264213740000  0.826110390000  1.286632810000 -2.172144640000
  0.038934170000  0.103658550000  0.209626170000  1.492301480000
    0
* g-type functions
    2    2
          1.66922800
          0.66769110
  0.415652390000 -1.146424320000
  0.702237810000  0.996954210000
    0

/K.ANO-rcc.Veryazov.21s16p5d4f2g.10s9p5d3f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
POTASSIUM (21s,16p,5d,4f,2g) -> [10s,9p,5d,3f,2g]
************************************************************************
* K Potassium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and/or 4p orbitals. 1s,2s,2p frozen in CASPT2        *
* Basic primitive: Knut Faegri 19s,14p                                 *
*                  5d   - CASPT2 optimized                             *
* Augmented: 2s with exponents, remove 3 add 5, 0.4 scale factor       *
*            2p with exponents, remove 3 add 5, 0.4 scale factor       *
*            4f with exponents 4/3 times 3d                            *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              K(2S)  0.000   CASPT2  1/6                              *
*              K(2P)  0.000   CASPT2  1/6                              *
*              K+     0.000   CASPT2  1/6                              *
*              K2     0.000   CASPT2  1/2                              *
*                                                                      *
* Contraction range: 4s3p - 10s9p5d3f                                  *
* Results(eV)                                                          *
* Contraction      CASPT2(K,2S)     IP     2P                          *
* MB:4s3p         -601.4581201063  4.023  1.452                        *
* DZ:5s4p         -601.4976984209  4.050  1.457                        *
* DZP:5s4p1d      -601.6311033901  4.204  1.580                        *
* TZP:6s5p2d1f    -601.6857531282  4.275  1.628                        *
* QZP:7s6p3d2f    -601.6948363131  4.303  1.639                        *
* Primitive:      -601.6980798485  4.313  1.645                        *
* Expt.                            4.339  1.614                        *
*                                                                      *
* The K dimer: CASPT2 results with 4s,4p active (2el/8 orb) with       *
* and without counterpoise correction (CP).  Contraction: 9s9p4d3f     *
* 3s,3p correlated at the CASPT2 level, no level shift, Focktype=G1    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      4.146       4.146       3.901       3.905       3.905     *
* D0(ev)     0.429       0.429       0.456       0.454       0.514     *
* we(cm-1)      82        82          90        89              92     *
************************************************************************
Options
OrbitalEnergies
EndOptions
    19.0   4
* s-type functions
   21   10
    6576347.35000000
     801506.06400000
     156991.23400000
      39650.55190000
      11842.46640000
       3994.11134000
       1473.57334000
        580.77629200
        240.86482100
        104.32524800
         46.90864800
         21.59629210
          8.73661744
          3.87748401
          1.61706826
          0.69722865
          0.27992003
          0.11196801
          0.04478720
          0.01791488
          0.00716595
  0.000047780000 -0.000014910000  0.000006770000 -0.000000820000  0.000003970000 -0.000004360000  0.000007610000 -0.000007960000  0.000013410000 -0.000002620000
  0.000171910000 -0.000053670000  0.000024380000 -0.000002950000  0.000014220000 -0.000015580000  0.000027450000 -0.000029950000  0.000050270000 -0.000009840000
  0.000527950000 -0.000165050000  0.000075030000 -0.000009080000  0.000044360000 -0.000048870000  0.000083910000 -0.000081080000  0.000137450000 -0.000027300000
  0.001525890000 -0.000477140000  0.000216830000 -0.000026210000  0.000124210000 -0.000135240000  0.000245810000 -0.000304960000  0.000507070000 -0.000100780000
  0.004382460000 -0.001377630000  0.000628080000 -0.000076070000  0.000380640000 -0.000423490000  0.000696020000 -0.000514640000  0.000887590000 -0.000187200000
  0.012689140000 -0.003999280000  0.001823560000 -0.000220110000  0.001009120000 -0.001086020000  0.002089170000 -0.003150060000  0.005172460000 -0.001085550000
  0.035969260000 -0.011553260000  0.005323480000 -0.000645120000  0.003315200000 -0.003739670000  0.005848970000 -0.002723520000  0.004771490000 -0.001416160000
  0.094241670000 -0.031071200000  0.014460840000 -0.001741010000  0.007666180000 -0.008195470000  0.016759760000 -0.029872870000  0.048065590000 -0.012337940000
  0.209022950000 -0.074784640000  0.036147730000 -0.004375940000  0.023031100000 -0.026665740000  0.039604990000 -0.006301090000  0.008561150000 -0.016626030000
  0.343158210000 -0.142641650000  0.072806670000 -0.008714040000  0.034598030000 -0.036986910000  0.087223480000 -0.205268890000  0.316330660000 -0.123777010000
  0.318962050000 -0.187693650000  0.107018620000 -0.013038160000  0.077656420000 -0.097443760000  0.124603630000  0.120275870000 -0.234234520000 -0.093348450000
  0.111757300000 -0.037270490000  0.018222090000 -0.002001070000 -0.032509300000  0.057176860000 -0.015063160000 -0.486699140000  0.694646650000  0.008198990000
  0.019989970000  0.395724050000 -0.315322430000  0.039775870000 -0.099009260000  0.098320500000 -0.592295650000  2.295757760000 -3.960435640000  1.820353580000
  0.010196020000  0.450664160000 -0.566910250000  0.087095610000 -0.694422070000  0.909972140000 -1.160844170000 -2.568670830000  7.125806900000 -3.956305040000
  0.005131760000  0.109750080000 -0.024952590000 -0.007831430000  0.663717050000 -1.300191210000  4.503720790000 -0.183156950000 -7.783684350000  5.079356670000
  0.025079410000  0.173107530000  0.713709140000 -0.161768510000  1.000282390000 -0.782384440000 -4.818362340000  3.601951960000  6.581686760000 -5.273261040000
  0.015941680000  0.113612250000  0.439362560000 -0.242087710000 -0.855501460000  2.159363130000  1.696192610000 -6.004538560000 -4.561207960000  5.207736950000
 -0.000020950000 -0.001120180000  0.000378230000 -0.096040000000 -0.306839840000 -0.402580940000  1.474169010000  6.479482680000  2.437348850000 -5.574223010000
 -0.000285750000 -0.001026060000  0.000898920000  0.672937440000 -0.823824100000 -1.870130120000 -2.242990330000 -4.526177920000 -0.027671990000  5.928135550000
 -0.000870270000 -0.005932490000 -0.015061410000  0.518455450000  1.094743600000  1.438847720000  1.066061750000  1.605658860000 -1.679484600000 -5.271168370000
  0.000050000000  0.000422030000  0.001414670000  0.005039820000  0.035658640000  0.071999180000 -0.021615350000  0.017974540000  1.323670220000  2.612535600000
    4
 -1.3413270000e2 -1.4600900000e1 -1.760800000000 -0.148200000000
* p-type functions
   16    9
      17279.24680000
       3174.66045000
        908.75617700
        321.74904000
        129.24031600
         56.43030350
         26.12754220
         12.52088720
          6.13523054
          3.03952638
          1.43973835
          0.66918711
          0.30400564
          0.12160225
          0.04864090
          0.01945636
  0.000041140000 -0.000012580000  0.000002240000 -0.000016100000  0.000011520000 -0.000027680000  0.000032690000 -0.000028080000  0.000032470000
  0.000286900000 -0.000087660000  0.000015800000 -0.000111820000  0.000074680000 -0.000145790000  0.000179480000 -0.000380980000  0.000979840000
  0.001617410000 -0.000496090000  0.000088080000 -0.000636440000  0.000467090000 -0.001193050000  0.001407780000 -0.000779150000 -0.000167990000
  0.007428470000 -0.002282950000  0.000412280000 -0.002921190000  0.001940040000 -0.003693300000  0.004609480000 -0.010746920000  0.029183710000
  0.027534550000 -0.008563310000  0.001521430000 -0.011066350000  0.008214380000 -0.021415980000  0.025800070000 -0.014377270000 -0.001801650000
  0.082260360000 -0.026038160000  0.004725840000 -0.033837120000  0.022598810000 -0.042991740000  0.057291840000 -0.145281450000  0.438193760000
  0.189239590000 -0.061953440000  0.011052320000 -0.083368650000  0.065210180000 -0.183745870000  0.232895660000 -0.119893540000 -0.126088420000
  0.317197230000 -0.107063840000  0.019650790000 -0.137660450000  0.085459900000 -0.112323050000  0.103095000000 -0.565221240000  1.794161710000
  0.350936290000 -0.128277790000  0.022063470000 -0.149520080000  0.119219380000 -0.422210550000  0.529493150000  0.597637490000 -5.671631130000
  0.193158160000 -0.024871200000  0.005835710000 -0.032496990000 -0.070214290000  0.909862720000 -2.325164750000  1.905826450000  7.631015020000
  0.033279350000  0.255711520000 -0.063446500000  0.817458820000 -0.699557820000  0.872001970000  2.192862660000 -4.748896320000 -6.705808010000
  0.000647640000  0.455055370000 -0.081071770000  0.288806790000  0.287505770000 -2.215454070000  0.123651880000  5.795028600000  4.755151290000
  0.000694890000  0.363646770000 -0.081931140000 -0.758391170000  0.758933490000  0.964316930000 -2.266062410000 -4.835360740000 -2.780343470000
 -0.000107030000  0.078633480000  0.014386450000 -0.354470630000 -0.218419420000  1.018487180000  2.929264600000  3.232007530000  1.418805150000
  0.000046890000 -0.006143070000  0.349412540000 -0.100304180000 -1.442240920000 -1.553736520000 -2.210579290000 -1.857692340000 -0.698017490000
 -0.000028440000  0.002372320000  0.709869260000  0.434303650000  1.260402820000  0.797367050000  0.877710160000  0.652987360000  0.226976410000
    2
 -1.1524200000e1 -0.953000000000
* d-type functions
    5    5
         10.86000000
          4.31142000
          1.71163300
          0.67951800
          0.26976800
  0.019272640000 -0.006787610000  0.073008390000 -0.324748220000  1.569168760000
  0.025961290000 -0.062878760000 -0.067784620000  1.921463920000 -1.454245190000
  0.348205160000  0.847954240000 -1.233736460000 -1.929656840000  0.902066820000
  0.595308610000 -0.101026530000  1.968800720000  1.148074990000 -0.507151450000
  0.173769370000 -0.846193600000 -1.256364050000 -0.465174900000  0.180028480000
    0
* f-type functions
    4    3
          5.74856000
          2.28217700
          0.90602400
          0.35969100
  0.029952840000 -0.116475770000  0.093413370000
 -0.257327970000  0.860263440000 -1.201148300000
 -0.728803360000 -0.076469860000  1.613731480000
 -0.157393140000 -0.781826600000 -1.120772710000
    0
* g-type functions
    2    2
          1.13250000
          0.44960000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Ca.ANO-rcc.Veryazov.20s16p6d4f2g.10s9p6d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
CALCIUM (20s,16p,6d,4f,2g) -> [10s,9p,6d,4f,2g]
************************************************************************
* Ca Calcium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3p correlated in CASPT2             *
* Basic primitive: 19s,14p - from  Knut Faegri                         *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            2p with exponent 0.40x lowest exponent                    *
*            6d three for 3p correlation and three for 4s              *
*               CASPT2 optimized. The last of these was added          *
*               after the atomic the contraction was made              *
*            4f two for 3p and two for 4s exp. (4/3) times basic 3d    *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*Note: the 3d 1,3,5 correlates the 3p, as does the first 4f.           *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ca(1S,s2)  0.000  CASPT2  1/6                           *
*              Ca(3P,sp)  0.000  CASPT2  1/6                           *
*              Ca+(2S,s)  0.000  CASPT2  1/6                           *
*              Ca2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 5s2p - 9s8p6d4f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Ca,1S)    IP     3P                          *
* DZ: 5s3p        -199.9517166393  5.860  1.888                        *
* DZP:6s3p2d      -200.0441429964  5.908  1.802                        *
* TZP:7s4p2d      -200.1181307334  5.965  1.875                        *
* QZ2P:8s5p4d2f   -200.1519023980  6.015  1.853                        *
* large:10s9p5d2f -200.1622124207  6.026  1.861                        *
* Primitive:      -200.1623358166  6.026  1.852                        *
* Expt.                            6.111  1.892                        *
*                                                                      *
* The Ca dimer: CASPT2 results with 4s,4p,5s,5p active (2el/16 orb)    *
* with and without counterpoise correction (CP).                       *
* Contraction: 9s8p5d2f                                                *
* 3p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:    CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.   *
* Re(A)         4.480      4.486       4.435        4.449     4.275    *
* De(eV)        0.093      0.091       0.114        0.109      0.13    *
* D0(eV)        0.089      0.088       0.110        0.106              *
* dG(1/2)(cm-1) 54.80      54.38       54.29        53.27              *
* Comment: The primitive basis set gives Re=4.535 A, De=0.083 eV.      *
*          (only 4s,4p active)                                         *
************************************************************************
Options
OrbitalEnergies
EndOptions
    20.0   4
* s-type functions
   20   10
    6809719.36000000
     829347.43700000
     162290.66200000
      41026.81980000
      12263.76230000
       4131.35161000
       1523.09560000
        602.56404700
        252.12422500
        110.34686900
         49.99581500
         22.97198190
          9.95680985
          4.57299757
          2.05419310
          0.88535650
          0.37372268
          0.06601407
          0.02635672
          0.01054268
  0.000054180000 -0.000015870000  0.000005460000 -0.000001400000  0.000001610000 -0.000005440000  0.000006750000 -0.000006780000  0.000015400000 -0.000029670000
  0.000194590000 -0.000057010000  0.000019610000 -0.000005040000  0.000005800000 -0.000019440000  0.000023980000 -0.000024550000  0.000058230000 -0.000095620000
  0.000595640000 -0.000174730000  0.000060140000 -0.000015460000  0.000017720000 -0.000060430000  0.000075900000 -0.000073710000  0.000153870000 -0.000386200000
  0.001710140000 -0.000502290000  0.000172830000 -0.000044380000  0.000051330000 -0.000168260000  0.000202910000 -0.000221020000  0.000600560000 -0.000524380000
  0.004886460000 -0.001442600000  0.000497010000 -0.000127880000  0.000145540000 -0.000512380000  0.000666520000 -0.000587660000  0.000896420000 -0.004566620000
  0.014094780000 -0.004186350000  0.001441410000 -0.000369870000  0.000432510000 -0.001356030000  0.001563730000 -0.001907110000  0.006370580000  0.000400910000
  0.039640790000 -0.012021780000  0.004155690000 -0.001070160000  0.001210310000 -0.004422210000  0.006037670000 -0.004668690000  0.003534210000 -0.052717020000
  0.101862530000 -0.032074070000  0.011105960000 -0.002847970000  0.003394490000 -0.010006460000  0.011112450000 -0.015062200000  0.061655590000  0.043297680000
  0.220017000000 -0.076258560000  0.026760250000 -0.006902280000  0.007831030000 -0.029669670000  0.044138060000 -0.027110420000 -0.011183140000 -0.462003590000
  0.350317340000 -0.146539450000  0.052306660000 -0.013410150000  0.016867870000 -0.042337970000  0.045204760000 -0.074218850000  0.438479110000  0.461829420000
  0.315952870000 -0.192287720000  0.072240820000 -0.018819750000  0.021074520000 -0.096766740000  0.181453780000 -0.051394740000 -0.406058860000 -2.954666250000
  0.102529900000 -0.027224180000  0.009829000000 -0.002255240000  0.006756050000  0.055048300000 -0.180085670000 -0.064534570000  1.464782800000  8.061078250000
  0.004674690000  0.442629590000 -0.211364710000  0.055748430000 -0.078345540000  0.035978380000  0.062031650000  0.523480150000 -6.389059850000 -1.0716398780e1
  0.001009530000  0.566962230000 -0.448558910000  0.130356050000 -0.135835120000  1.029876090000 -2.400591830000  0.991387860000 10.379871610000  9.235655140000
 -0.000380090000  0.134389400000 -0.045908830000  0.004996160000 -0.071481810000 -0.671960320000  5.349992040000 -3.845435180000 -9.221677400000 -5.672524390000
  0.000094810000  0.001092260000  0.717654330000 -0.246434840000  0.561488950000 -2.280279470000 -4.833438040000  4.759450670000  5.558918490000  2.754145970000
 -0.000099700000  0.001339030000  0.489030770000 -0.356165810000  0.082311570000  2.829326090000  1.890383200000 -3.051005490000 -2.210989110000 -0.957879810000
  0.000100410000  0.001042520000  0.024977010000  0.753817700000 -2.082680480000 -1.446707170000  0.624908730000  2.722114170000  0.845868780000  0.300651440000
  0.000072600000  0.001222590000 -0.000485840000  0.427819190000  1.937983280000  0.539046730000 -1.966636830000 -3.735255530000 -0.753857510000 -0.234889320000
  0.000006160000 -0.000020470000  0.001980450000 -0.006859620000  0.024846910000  0.244824510000  1.494416760000  2.175388030000  0.318562600000  0.086024010000
    4
 -1.5010840000e2 -1.6963200000e1 -2.261600000000 -0.196300000000
* p-type functions
   16    9
      21599.81430000
       3884.20155000
       1096.96697000
        385.18751600
        153.93426200
         66.99825410
         30.97086480
         14.84659630
          7.28779623
          3.62364204
          1.73391125
          0.81737794
          0.37811791
          0.15762725
          0.06305090
          0.02522036
  0.000038890000 -0.000012690000  0.000003070000 -0.000014080000  0.000014290000 -0.000024810000  0.000034430000 -0.000030130000  0.000022210000
  0.000263950000 -0.000086020000  0.000020960000 -0.000095110000  0.000093050000 -0.000136830000  0.000150140000 -0.000405160000  0.000985880000
  0.001473650000 -0.000482510000  0.000116420000 -0.000536660000  0.000553100000 -0.001018540000  0.001515010000 -0.000740090000 -0.000979150000
  0.006799590000 -0.002228550000  0.000543930000 -0.002471110000  0.002409700000 -0.003457620000  0.003611680000 -0.011463360000  0.029580340000
  0.025491510000 -0.008462790000  0.002043500000 -0.009486220000  0.009860610000 -0.018514150000  0.028232070000 -0.013487160000 -0.019956470000
  0.077337750000 -0.026102140000  0.006397120000 -0.029521710000  0.029135780000 -0.042592250000  0.047175280000 -0.162947840000  0.458210950000
  0.181692090000 -0.063571620000  0.015414090000 -0.074637490000  0.080977630000 -0.166008660000  0.275067370000 -0.135829630000 -0.193708280000
  0.312086950000 -0.112598240000  0.027903050000 -0.126218650000  0.118903210000 -0.127052580000  0.005238500000 -0.625242660000  1.923361130000
  0.355151360000 -0.139005060000  0.033283590000 -0.139018220000  0.143011990000 -0.348126800000  0.751642820000  0.803549580000 -5.922836680000
  0.203114300000 -0.031889180000  0.008146770000 -0.012031630000 -0.075323600000  0.729436750000 -2.565189320000  1.754288040000  8.145959230000
  0.037246500000  0.261662280000 -0.081867560000  0.681295500000 -0.827555650000  1.031541610000  2.189414000000 -4.855651020000 -7.445258260000
  0.000473600000  0.478440150000 -0.128871240000  0.299906510000  0.181933160000 -2.281312390000  0.418379310000  6.078526450000  5.521640730000
  0.000496190000  0.344558830000 -0.144964040000 -0.607221530000  1.105939280000  0.907627710000 -2.612530550000 -5.107909730000 -3.394839750000
 -0.000179350000  0.059953710000  0.135959140000 -0.552247510000 -0.567751040000  1.193104950000  3.086125760000  3.330169180000  1.786357950000
  0.000061910000 -0.001941130000  0.640514030000  0.022025580000 -1.027733310000 -1.801248190000 -2.280268770000 -1.851226780000 -0.870329780000
 -0.000015920000  0.001046810000  0.361460360000  0.588077940000  1.169719580000  0.982006190000  0.943474710000  0.664818190000  0.289996810000
    2
 -1.3637200000e1 -1.338900000000
* d-type functions
    6    6
          2.79836500
          1.09711500
          0.43013000
          0.16863500
          0.06611430
          0.02644572
  0.220693350000 -0.102021440000  0.442629180000 -0.625197920000  1.036304840000 -0.886114620000
  0.602008300000 -0.287558020000  0.475098740000  0.328030110000 -1.437729440000  1.665416760000
  0.314765220000  0.143981420000 -1.084764540000  0.685554150000  0.853506750000 -2.114303190000
  0.001778000000  0.356793310000  0.034101930000 -1.191732790000  0.245877080000  2.323551890000
  0.026413960000  0.569676320000  0.379470950000  0.252646770000 -1.144413360000 -1.990205590000
 -0.000927120000  0.129716100000  0.211578400000  0.635661610000  1.021165510000  1.046323110000
    0
* f-type functions
    4    4
          3.73115300
          1.46281900
          0.22484600
          0.08815230
  0.028649670000 -0.176721160000  0.397799930000 -1.208358210000
  0.923800860000 -0.217566360000 -0.082925740000  0.900427290000
  0.239453460000  0.873997600000 -0.779558440000 -0.538026600000
 -0.083403500000  0.152377400000  1.192238920000  0.445893940000
    0
* g-type functions
    2    2
          1.82850000
          0.28100000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Sc.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d5f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
SCANDIUM (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,5f,4g,2h]
************************************************************************
* Sc Scandium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Sc 2D(d1s2)  0.000  CASPT2   0.250                      *
*              Sc 4F(d2s1)  0.000  CASPT2   0.250                      *
*              Sc+ 3D(d1s1) 0.000  CASPT2   0.250                      *
*              Sc 2D(d1s2)  0.010  CASPT2   0.250                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction              CASPT2(Sc,2D)    2D     IP     EA (ds2p, 3F)*
* MB: 4s3p1d		 -763.38290367    2.837   6.527 	       *
* DZP:5s4p2d1f  	 -763.54916130    1.599   6.407 	       *
* TZP:6s5p3d2f1g	 -763.60845374    1.385   6.428 	       *
* QZP:7s6p4d3f2g	 -763.63016227    1.319   6.449  -0.29         *
* large:10s9p8d5f4g	 -763.63981345    1.304   6.567  -0.12         *
* Primitive 	         -763.64033261    1.304   6.471  -0.07	       *
* Expt:  				  1.427   6.561   0.19 	       *
* Comment: the basis set is not diffuse enough for Sc-                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
    21.0   5
* s-type functions
   21   10
    2715278.00000000
     406598.40000000
      92530.04000000
      26207.92000000
       8549.42900000
       3085.97500000
       1203.17200000
        498.48690000
        216.73600000
         97.87476000
         45.20433000
         20.21187000
          9.57475100
          4.54034600
          1.99568700
          0.94221500
          0.41784500
          0.09576100
          0.05135100
          0.02387800
          0.00955100
  0.000117280000 -0.000034710000  0.000012180000 -0.000003060000  0.000005940000 -0.000014600000  0.000018600000 -0.000016720000  0.000027710000 -0.000019650000
  0.000350220000 -0.000103740000  0.000036420000 -0.000009160000  0.000017760000 -0.000043550000  0.000056120000 -0.000052240000  0.000087250000 -0.000058960000
  0.001000370000 -0.000296710000  0.000104170000 -0.000026200000  0.000050790000 -0.000125280000  0.000156870000 -0.000132440000  0.000216170000 -0.000166910000
  0.002724420000 -0.000810310000  0.000284680000 -0.000071550000  0.000138910000 -0.000338210000  0.000449210000 -0.000458630000  0.000783150000 -0.000469240000
  0.007498110000 -0.002241510000  0.000787460000 -0.000198170000  0.000383830000 -0.000956670000  0.001149080000 -0.000811250000  0.001250950000 -0.001235070000
  0.020675730000 -0.006249560000  0.002200000000 -0.000552760000  0.001074640000 -0.002586690000  0.003601790000 -0.004173380000  0.007343780000 -0.003774020000
  0.054802140000 -0.016962980000  0.005980160000 -0.001506400000  0.002916900000 -0.007372080000  0.008451870000 -0.004497900000  0.006134970000 -0.009237960000
  0.130545510000 -0.042614450000  0.015132680000 -0.003804060000  0.007416250000 -0.017652050000  0.026084770000 -0.034184910000  0.062135070000 -0.028324630000
  0.256550920000 -0.093735380000  0.033643830000 -0.008500460000  0.016489520000 -0.042732880000  0.046178570000 -0.012200840000  0.008254000000 -0.053055040000
  0.357614720000 -0.165374550000  0.061187420000 -0.015437700000  0.030428010000 -0.071132540000  0.122285230000 -0.198202140000  0.384439420000 -0.156735910000
  0.265452320000 -0.176797550000  0.068291750000 -0.017488200000  0.034151120000 -0.099418640000  0.072358000000  0.135442840000 -0.347163820000 -0.032858020000
  0.060189720000  0.060347300000 -0.025082120000  0.006697100000 -0.016907600000  0.101692670000 -0.065178900000 -0.393810870000  0.776182880000  0.295351960000
 -0.001329190000  0.508438530000 -0.273556160000  0.072157280000 -0.142091770000  0.271181880000 -0.816568760000  2.122762230000 -4.647675450000  1.696731410000
  0.001994580000  0.497153420000 -0.434271560000  0.123808540000 -0.285122670000  1.043182570000 -0.687400360000 -2.432933690000  8.712368530000 -4.806594610000
 -0.000926250000  0.090092010000  0.074907230000 -0.032516480000  0.215230960000 -1.876741670000  4.813573130000 -0.429716780000 -9.605586310000  6.952920320000
  0.000423610000 -0.002784330000  0.710538050000 -0.244786530000  0.712954770000 -0.819591280000 -5.937544400000  3.519686130000  7.159946740000 -6.920847260000
 -0.000180170000  0.002263750000  0.437029670000 -0.327295120000 -0.140947460000  2.429778970000  2.712780320000 -3.837655490000 -2.989100100000  4.545217520000
  0.000093400000 -0.000701240000  0.026902500000  0.363962530000 -1.954311030000 -1.399536820000  1.411299340000  5.929354730000  0.128999950000 -6.810850910000
 -0.000091500000  0.000720760000 -0.012052790000  0.603622140000  0.920976100000 -0.175979750000 -3.245172850000 -6.625748860000  2.032603920000 10.166931210000
  0.000039780000 -0.000292280000  0.005843270000  0.208208560000  0.771019100000  0.775383310000  1.746489240000  2.055696180000 -3.064048790000 -7.331741860000
 -0.000009320000  0.000070420000 -0.001044500000  0.007783680000  0.095280720000  0.053436290000  0.017477230000  0.448303910000  1.669022930000  2.755204850000
    4
 -1.6681940000e2 -1.9260600000e1 -2.590800000000 -0.211600000000
* p-type functions
   15    9
       4609.88500000
       1092.15600000
        354.33680000
        134.80760000
         56.60258000
         25.33410000
         11.74033000
          5.56925900
          2.59495800
          1.19635100
          0.53505900
          0.22077600
          0.08831000
          0.03532400
          0.01413000
  0.000310430000 -0.000104160000  0.000084910000 -0.000154940000  0.000169500000 -0.000281540000  0.000851910000 -0.001215170000  0.007169020000
  0.001952270000 -0.000655610000  0.000174730000 -0.000759100000 -0.000933450000 -0.001077850000  0.000334740000  0.003178720000 -0.005238660000
  0.009900420000 -0.003348900000  0.001208260000 -0.003876500000 -0.002704160000 -0.006654400000  0.012488080000  0.014102440000  0.009888890000
  0.038621710000 -0.013207370000  0.004645440000 -0.016303080000 -0.013201640000 -0.024299920000  0.018357250000  0.028619760000  0.063230580000
  0.116402800000 -0.040993720000  0.014063770000 -0.047500040000 -0.038520820000 -0.086646720000  0.170832970000  0.254597980000  0.037182080000
  0.255387190000 -0.093028930000  0.033571920000 -0.122254180000 -0.102840260000 -0.194372550000  0.105987290000  0.116920390000  0.539329640000
  0.379492040000 -0.146989090000  0.048909720000 -0.146004290000 -0.103142470000 -0.247525670000  0.727411460000  0.959307720000 -0.838442030000
  0.307822420000 -0.111104440000  0.046004170000 -0.199131410000 -0.140061920000  0.022127080000 -1.637865100000 -3.793128010000 -0.162403870000
  0.086417510000  0.159104830000 -0.088248380000  0.584685720000  0.775638340000  1.761791990000  0.181887030000  5.507350290000  1.680233750000
  0.002616440000  0.467733350000 -0.200907110000  0.741535220000 -0.032312130000 -2.067558780000  2.269995410000 -5.008613300000 -2.780765950000
  0.001253920000  0.429239000000 -0.157075440000 -0.860114130000 -1.052513260000  0.216407660000 -3.397987340000  3.192180770000  3.227122740000
 -0.000453520000  0.106254370000  0.153906660000 -0.586540380000  0.561237640000  1.476406930000  2.863076990000 -1.296118150000 -3.400679300000
  0.000230100000 -0.002367940000  0.682769870000  0.370884440000  0.873467810000 -1.552363900000 -1.408075910000 -0.156177460000  3.561436290000
 -0.000109340000  0.002864640000  0.284216350000  0.304339550000 -0.843944930000  0.450406870000 -0.045421500000  0.967046030000 -3.193754100000
  0.000034330000 -0.000824160000  0.016673370000  0.059582240000 -0.353002750000  0.376910320000  0.502487040000 -0.755386880000  1.692772610000
    2
 -1.5681000000e1 -1.571200000000
* d-type functions
   10    8
        110.21970000
         32.80041000
         12.31300000
          5.06381900
          2.22554700
          0.99234300
          0.43636100
          0.18570500
          0.07344100
          0.02937600
  0.000931220000 -0.000481280000  0.000498440000 -0.001548430000  0.004172970000 -0.013099630000  0.023604890000 -0.050704860000
  0.007348820000 -0.003311890000  0.003701770000 -0.029951730000  0.064927160000 -0.072991450000  0.056211460000 -0.348016010000
  0.030808580000 -0.012557050000  0.022592980000 -0.063304810000  0.140006410000 -0.399702590000  0.683621580000 -0.967107000000
  0.091005850000 -0.027042990000  0.083969210000 -0.421778270000  0.909006760000 -0.576462040000 -0.696382380000  2.278838670000
  0.202747970000 -0.334880880000 -0.636404600000 -0.755899020000 -0.953647840000  1.754936390000 -0.194453270000 -2.760467330000
  0.302991690000 -0.418122060000 -0.149440600000  1.319934720000 -0.150666190000 -2.061371620000  1.361455240000  2.608076010000
  0.328898150000  0.074465930000  0.818959220000 -0.181527790000  1.071678020000  1.385003600000 -2.214856040000 -2.149822820000
  0.280804700000  0.421178890000  0.160415120000 -0.617992100000 -0.983841210000 -0.128669670000  2.410224490000  1.547170910000
  0.132851240000  0.405890490000 -0.609350950000  0.310909880000 -0.032081020000 -0.862532010000 -2.032487990000 -0.952797440000
  0.014951240000  0.087859590000 -0.240663360000  0.243549190000  0.641439900000  0.859792790000  1.107994620000  0.409578830000
    1
 -0.337600000000
* f-type functions
    6    5
          2.84150000
          1.12630000
          0.44640000
          0.17690000
          0.07010000
          0.02780000
  0.249328340000 -0.397589390000  0.842077810000 -0.947772430000  0.363760050000
  0.571699270000 -0.425746370000 -0.503992700000  1.490096190000 -0.796888200000
  0.299355180000  0.588315490000 -0.538812590000 -1.282653860000  1.268745940000
  0.127796830000  0.399043030000  0.675113980000  0.379312820000 -1.560534940000
  0.021074830000  0.145534850000  0.202333680000  0.394441030000  1.038655550000
  0.001810490000 -0.000679270000  0.046178170000  0.086947890000  0.238252060000
    0
* g-type functions
    4    4
          1.60710000
          0.63170000
          0.24830000
          0.09760000
  0.840463000000 -0.733483660000  0.574795530000 -0.198368620000
  0.209534130000  0.798937630000 -1.194379400000  0.632817860000
  0.097514170000  0.343429900000  0.940252140000 -1.223809580000
  0.000401180000  0.161541830000  0.249152570000  1.235300930000
    0
* h-type functions
    2    2
          2.00890000
          0.78960000
  0.820186410000 -0.817757370000
  0.292266650000  1.120719890000
    0

/Ti.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
TITANIUM (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Ti Titanium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ti 3F(d2s2)  0.000  CASPT2  0.200		       *
*              Ti 1D(d2s2)  0.000  CASPT2  0.200		       *
*              Ti 5F(d3s1)  0.000  CASPT2  0.200		       *
*              Ti+ 4F(d2s1) 0.000  CASPT2  0.200		       *
*              Ti 3F(d2s2)  0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV) Active space: 3d,3d',4s,4p                               *
* Contraction            CASPT2(Ti,3F)   1D      5F      IP      EA    *
* MB: 4s3p1d		-852.83073569	0.960	2.537	6.765  -3.874  *
* DZP:5s4p2d1f  	-852.98141424	0.846	1.049	6.709  -1.294  *
* TZP:6s5p3d2f1g	-853.09932953	0.724	0.730	6.752  -0.439  *
* QZP:7s6p4d3f2g	-853.12995237	0.649	0.695	6.784  -0.238  *
* large:10s9p8d5f4g	-853.15005243	0.737	0.704	6.826  -0.093+ *
* Primitive 	        -853.15216878	0.769	0.728	6.841	  -    *
* Expt:  				0.871	0.805	6.828   0.079  *
* Comment: Ti-, d3s2 4F, no spin-orbit correction                      *
* + Imaginary shift 0.05, not enough diffuse functions.                *
************************************************************************
Options
OrbitalEnergies
EndOptions
    22.0   5
* s-type functions
   21   10
    3014643.00000000
     451432.90000000
     102733.80000000
      29098.17000000
       9492.33000000
       3426.34600000
       1335.89600000
        553.50260000
        240.69250000
        108.72930000
         50.26457000
         22.58004000
         10.71432000
          5.09354600
          2.24418300
          1.05957000
          0.46884900
          0.10614300
          0.05526200
          0.02546500
          0.01018600
  0.000123170000 -0.000036800000  0.000013140000 -0.000003260000  0.000007590000 -0.000014330000  0.000018110000 -0.000020960000  0.000033990000 -0.000008790000
  0.000365540000 -0.000109300000  0.000039040000 -0.000009690000  0.000022570000 -0.000042530000  0.000054000000 -0.000065050000  0.000104570000 -0.000024090000
  0.001035880000 -0.000310170000  0.000110780000 -0.000027510000  0.000063860000 -0.000121140000  0.000151920000 -0.000163790000  0.000269600000 -0.000083580000
  0.002790340000 -0.000837870000  0.000299470000 -0.000074340000  0.000173720000 -0.000324880000  0.000417950000 -0.000560980000  0.000886720000 -0.000141840000
  0.007585060000 -0.002289670000  0.000818270000 -0.000203220000  0.000469730000 -0.000901380000  0.001111470000 -0.000974800000  0.001672210000 -0.000786990000
  0.020689320000 -0.006314780000  0.002261840000 -0.000561530000  0.001319680000 -0.002436290000  0.003201600000 -0.005020280000  0.007812740000 -0.000559720000
  0.054494670000 -0.017034920000  0.006109430000 -0.001518110000  0.003491890000 -0.006807690000  0.008253300000 -0.005191810000  0.009684660000 -0.007487130000
  0.129548380000 -0.042689580000  0.015428230000 -0.003834250000  0.009081210000 -0.016546660000  0.022407260000 -0.041007720000  0.063783160000 -0.000358200000
  0.254850250000 -0.093962320000  0.034316620000 -0.008548030000  0.019558050000 -0.039206370000  0.046834620000 -0.012806220000  0.033949140000 -0.056970740000
  0.356838210000 -0.166129080000  0.062608100000 -0.015638640000  0.037875510000 -0.067507730000  0.099819310000 -0.239582670000  0.385384760000  0.021844530000
  0.267511590000 -0.179089360000  0.070441920000 -0.017727230000  0.039335820000 -0.090043510000  0.096134480000  0.171453320000 -0.254817470000 -0.227514080000
  0.061958370000  0.057381340000 -0.024211820000  0.006163750000 -0.012608660000  0.080903010000 -0.116458820000 -0.512726010000  0.513597240000  0.739560230000
 -0.001183710000  0.509966690000 -0.282451580000  0.074342630000 -0.189878530000  0.281757980000 -0.568625620000  2.622562340000 -4.791539500000 -0.569622400000
  0.001948230000  0.498330880000 -0.441833600000  0.123614030000 -0.325657560000  0.951667210000 -1.044795670000 -3.029850920000  9.831689050000 -0.370648230000
 -0.000906100000  0.090386420000  0.089320550000 -0.034570220000  0.232294800000 -1.777898780000  4.885254350000 -0.273738710000 -1.1772646140e1  1.346400740000
  0.000407050000 -0.002580880000  0.720585230000 -0.255990530000  1.025469360000 -0.752321320000 -5.575160980000  3.747074910000  9.758168600000 -1.778962810000
 -0.000170730000  0.002221860000  0.423317500000 -0.305019120000 -0.523641550000  2.395968640000  2.294349630000 -4.054304320000 -4.997456720000  1.480443500000
  0.000082990000 -0.000671200000  0.022763880000  0.386405260000 -1.933174840000 -1.648403740000  1.946973550000  6.278199040000  3.742370300000 -3.535190800000
 -0.000080980000  0.000642460000 -0.010702510000  0.595790400000  1.311122740000 -0.044300210000 -4.179203910000 -7.838222940000 -3.675789170000  6.795569570000
  0.000036080000 -0.000284260000  0.004739250000  0.196449170000  0.456862160000  0.916809140000  2.569200980000  3.741162220000  1.210920600000 -6.553035400000
 -0.000008670000  0.000068180000 -0.000939040000 -0.001277710000  0.075805260000  0.010379590000 -0.268222300000 -0.440670150000  0.085348400000  3.159528420000
    4
 -1.8439520000e2 -2.1648600000e1 -2.904700000000 -0.222600000000
* p-type functions
   15    9
       5181.15700000
       1227.46100000
        398.27120000
        151.58670000
         63.69633000
         28.54733000
         13.26129000
          6.31035200
          2.95187500
          1.36537000
          0.61141500
          0.25254800
          0.10101900
          0.04040800
          0.01616300
  0.000316260000 -0.000108720000  0.000038240000 -0.000128190000  0.000111720000 -0.000129770000  0.000250510000 -0.000372460000  0.000341140000
  0.001939610000 -0.000667220000  0.000238790000 -0.000826170000  0.000712190000 -0.000789360000  0.001034240000 -0.000797390000  0.002016900000
  0.009770440000 -0.003386600000  0.001187680000 -0.003965590000  0.003492700000 -0.004111950000  0.008547340000 -0.013705150000  0.011578280000
  0.038103850000 -0.013351550000  0.004798660000 -0.016764650000  0.014655810000 -0.016268150000  0.020885350000 -0.015436340000  0.045045220000
  0.115232050000 -0.041612450000  0.014635280000 -0.049386590000  0.044957620000 -0.053840440000  0.119192290000 -0.206336300000  0.190473640000
  0.254296090000 -0.095072360000  0.034814820000 -0.126694100000  0.117207840000 -0.130988760000  0.153429710000 -0.053294930000  0.303634630000
  0.379701410000 -0.151192690000  0.052095620000 -0.157298000000  0.125304250000 -0.153924370000  0.452915650000 -0.941605170000  0.398646340000
  0.308345240000 -0.112533300000  0.046547660000 -0.201576090000  0.122803130000 -0.062695040000 -0.678974340000  2.710374860000 -3.066962450000
  0.086964720000  0.165323360000 -0.092519950000  0.630691710000 -0.981079660000  1.192822530000 -1.202537150000 -2.531711910000  5.366658940000
  0.002878160000  0.473334530000 -0.208469190000  0.735808380000  0.427496080000 -1.066594680000  2.894382440000  0.485737700000 -5.922916650000
  0.001281310000  0.422897500000 -0.160001120000 -0.938770140000  0.926427700000 -0.343778330000 -2.445875890000  1.628104170000  5.061237860000
 -0.000417950000  0.101655500000  0.172558580000 -0.568085020000 -1.034656530000  1.034161310000  0.603957360000 -2.832490970000 -3.846699890000
  0.000220870000 -0.002298050000  0.717158320000  0.494108300000  0.018428360000 -0.139484810000  1.197829120000  3.067569290000  2.800185080000
 -0.000105860000  0.002511210000  0.243602360000  0.230716750000 -0.001189730000 -1.247244930000 -1.757247870000 -2.283650820000 -1.692793700000
  0.000033030000 -0.000748680000 -0.003947010000  0.020228560000  0.803467150000  1.325986560000  0.822727020000  0.833025810000  0.573796030000
    2
 -1.7816400000e1 -1.796800000000
* d-type functions
   10    8
        134.35650000
         40.04189000
         15.12976000
          6.27699000
          2.78141000
          1.25360200
          0.55740500
          0.23975900
          0.09528700
          0.03811500
  0.000898960000 -0.000837520000  0.000199340000 -0.002808960000  0.004467210000 -0.010159740000  0.020505570000 -0.046589140000
  0.007239030000 -0.006172510000  0.000194350000 -0.034767240000  0.056236680000 -0.065506020000  0.044659080000 -0.309136070000
  0.031242170000 -0.029010010000  0.002567160000 -0.112835940000  0.176237040000 -0.332484180000  0.650863050000 -1.091400760000
  0.093631710000 -0.070665800000 -0.033694200000 -0.488979250000  0.819782780000 -0.659710750000 -0.560898790000  2.450399840000
  0.204438350000 -0.266610090000  0.517312360000 -0.634096270000 -0.996776460000  1.944723790000 -0.428942530000 -2.876106690000
  0.306644120000 -0.348623430000  0.306233080000  1.245943280000 -0.194241810000 -2.274389370000  1.597565680000  2.612270880000
  0.332109530000 -0.029327130000 -0.787580630000 -0.127660270000  1.309119710000  1.520991270000 -2.358565430000 -2.064160110000
  0.268318920000  0.407686790000 -0.326040920000 -0.620203230000 -1.221066130000 -0.211001010000  2.466894600000  1.448217220000
  0.125277060000  0.471488330000  0.635165690000  0.295730430000  0.143584840000 -0.836075170000 -2.077641400000 -0.911949080000
  0.015993110000  0.115271720000  0.242386530000  0.168440660000  0.538187510000  0.874699370000  1.163685380000  0.421403920000
    1
 -0.431800000000
* f-type functions
    6    6
          4.24640000
          1.68310000
          0.66710000
          0.26440000
          0.10480000
          0.04150000
  0.122817970000 -0.179950350000  0.448218530000 -1.011123520000  0.815372970000 -0.186691700000
  0.481123210000 -0.608114830000  0.369357770000  0.997511210000 -1.341488720000  0.393208310000
  0.422949060000  0.244225150000 -1.045249370000 -0.176064830000  1.562184740000 -0.693981270000
  0.205752830000  0.512143740000  0.410781680000 -0.656952650000 -1.416343060000  1.171477160000
  0.067448120000  0.281033720000  0.402027860000  0.651167460000  0.610471760000 -1.624919880000
  0.009327210000  0.051311000000  0.129741500000  0.150949840000  0.315132940000  1.351224090000
    0
* g-type functions
    4    4
          2.40170000
          0.94400000
          0.37100000
          0.14580000
  0.590773860000 -0.721731320000  0.789536720000 -0.347399540000
  0.461985250000  0.348596720000 -1.193462280000  0.865513670000
  0.144121980000  0.545630930000  0.565637100000 -1.367322560000
  0.046397890000  0.243768090000  0.424966910000  1.171090420000
    0
* h-type functions
    2    2
          3.00210000
          1.18000000
  0.607578920000 -0.986055120000
  0.544822670000  1.022069030000
    0

/V.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
VANADIUM (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* V Vanadium atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              V 4F(d3s2)  0.000  CASPT2  0.200		               *
*              V 6D(d4s1)  0.000  CASPT2  0.200		               *
*              V+ 5D(d4s0) 0.000  CASPT2  0.200		               *
*              V- 5D(d4s2) 0.000  CASPT2  0.200		               *
*              V 4F(d3s2)  0.010  CASPT2  0.200		               *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(V,4F)     6D         IP      EA        *
* MB: 4s3p1d		 -948.18472939   1.016      6.805   -1.699     *
* DZP:5s4p2d1f  	 -948.42454747   0.193      6.864    0.131     *
* TZP:6s5p3d2f1g	 -948.53092457   0.084      6.594    0.491     *
* QZP:7s6p4d3f2g	 -948.56960491   0.078      6.620    0.559     *
* large:10s9p8d5f4g	 -948.59449807   0.100      6.637    0.587     *
* Primitive 	         -948.59518492   0.101      6.638    0.587     *
* Expt:  				 0.245      6.732    0.525     *
* Comment: V-, d4s2 5D, no spin-orbit correction                       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    23.0   5
* s-type functions
   21   10
    3321857.00000000
     497435.60000000
     113202.70000000
      32063.33000000
      10459.62000000
       3775.50600000
       1472.04000000
        609.93310000
        265.26340000
        119.86070000
         55.44891000
         24.98372000
         11.88056000
          5.66031100
          2.49570300
          1.17786600
          0.52004400
          0.11596500
          0.05893800
          0.02694600
          0.01077800
  0.000129480000 -0.000039010000  0.000014050000 -0.000003170000  0.000004070000 -0.000014500000  0.000013810000 -0.000022740000  0.000019260000 -0.000033720000
  0.000382080000 -0.000115220000  0.000041510000 -0.000009360000  0.000012030000 -0.000042820000  0.000040750000 -0.000068650000  0.000059960000 -0.000102300000
  0.001074960000 -0.000324670000  0.000116960000 -0.000026380000  0.000033840000 -0.000120790000  0.000115300000 -0.000182630000  0.000146090000 -0.000268090000
  0.002866690000 -0.000868330000  0.000313020000 -0.000070570000  0.000090860000 -0.000322450000  0.000305790000 -0.000549620000  0.000521180000 -0.000835730000
  0.007703500000 -0.002346190000  0.000845720000 -0.000190840000  0.000244130000 -0.000876030000  0.000841720000 -0.001201430000  0.000792380000 -0.001696230000
  0.020792780000 -0.006403580000  0.002313510000 -0.000521490000  0.000673810000 -0.002377740000  0.002239310000 -0.004467130000  0.004742880000 -0.007050450000
  0.054411350000 -0.017164660000  0.006209810000 -0.001402440000  0.001788310000 -0.006468620000  0.006281340000 -0.007783970000  0.003427980000 -0.010314500000
  0.129012350000 -0.042894500000  0.015639110000 -0.003527850000  0.004579860000 -0.016080400000  0.015066610000 -0.033774960000  0.039784230000 -0.056135080000
  0.253797420000 -0.094398510000  0.034788630000 -0.007879000000  0.010009160000 -0.036769280000  0.036470790000 -0.036067130000  0.000575180000 -0.042954930000
  0.356256000000 -0.167076980000  0.063558960000 -0.014399820000  0.018941420000 -0.066205620000  0.062148190000 -0.177210640000  0.245487440000 -0.333482000000
  0.268717170000 -0.180849130000  0.071864460000 -0.016477270000  0.020486270000 -0.080952800000  0.087377800000  0.018494990000 -0.233781370000  0.169421700000
  0.063024110000  0.056623210000 -0.024252070000  0.005739030000 -0.006199230000  0.053531830000 -0.100175850000 -0.184915610000  0.624756280000 -0.329228890000
 -0.001124940000  0.512636650000 -0.289337380000  0.068845860000 -0.094401410000  0.304280960000 -0.269024320000  1.630053670000 -3.043589030000  4.299847220000
  0.001913630000  0.497661940000 -0.444221450000  0.113196840000 -0.153002220000  0.795172930000 -1.007390800000 -0.614008230000  4.861124070000 -9.153686850000
 -0.000889010000  0.089665710000  0.105458040000 -0.036891100000  0.077243350000 -1.244897360000  2.919086360000 -3.986217000000 -3.862661780000 11.256652600000
  0.000396180000 -0.002430300000  0.714651460000 -0.226940620000  0.417624360000 -1.161287500000 -1.727205380000  6.646676250000  1.164242360000 -9.627047330000
 -0.000162850000  0.002215400000  0.418119690000 -0.268718470000  0.079270830000  1.871382270000 -0.888437110000 -4.484141000000  1.024630870000  5.206659320000
  0.000075570000 -0.000576410000  0.024899530000  0.282345890000 -1.055107400000  0.454908440000  3.462286690000  2.412486440000 -4.834345650000 -4.981121150000
 -0.000073020000  0.000604100000 -0.011124000000  0.570574340000 -0.107022110000 -1.399378910000 -3.200205280000 -0.796703790000  8.454245330000  6.433122530000
  0.000033310000 -0.000246020000  0.006280570000  0.244661920000  0.420426980000  0.172323740000 -0.085744700000 -1.209822910000 -6.661485680000 -4.078067450000
 -0.000008250000  0.000066820000 -0.000950260000  0.079919430000  0.748083850000  0.571777490000  0.928523690000  0.889113660000  2.436000840000  1.293394400000
    4
 -2.0286210000e2 -2.4428900000e1 -3.224700000000 -0.233400000000
* p-type functions
   15    9
       5777.37700000
       1368.67400000
        444.12330000
        169.09910000
         71.10191000
         31.90311000
         14.85109000
          7.08522700
          3.32442200
          1.54116400
          0.69052000
          0.28542400
          0.11417000
          0.04566800
          0.01826700
  0.000323710000 -0.000112760000  0.000034020000 -0.000121630000  0.000100080000 -0.000195310000  0.000225140000 -0.000340330000  0.000380210000
  0.001937240000 -0.000675420000  0.000206390000 -0.000758660000  0.000633260000 -0.001092540000  0.000791520000 -0.000716990000  0.002042570000
  0.009688460000 -0.003403320000  0.001024890000 -0.003648450000  0.003004190000 -0.006082450000  0.007625620000 -0.012206510000  0.012647230000
  0.037747630000 -0.013409410000  0.004114080000 -0.015249040000  0.012855540000 -0.022271600000  0.015595290000 -0.013426250000  0.044912400000
  0.114440410000 -0.041903930000  0.012666890000 -0.045464800000  0.038063670000 -0.080760880000  0.107965570000 -0.182186780000  0.205563560000
  0.253701100000 -0.096307330000  0.030036780000 -0.115269460000  0.100999120000 -0.178475380000  0.107574030000 -0.050316870000  0.308110750000
  0.379975430000 -0.153666210000  0.045941180000 -0.152134630000  0.115115750000 -0.254473050000  0.452887410000 -0.864960050000  0.501968430000
  0.308351650000 -0.112640460000  0.038099130000 -0.173896340000  0.144707090000  0.011807610000 -0.799460310000  2.330308680000 -3.376797130000
  0.087140810000  0.169953610000 -0.079038770000  0.545426620000 -0.719707450000  1.689987090000 -0.672731010000 -1.821595520000  5.712197210000
  0.003138320000  0.471326690000 -0.176281060000  0.673647300000 -0.157068440000 -1.853960490000  2.293261770000 -0.323666640000 -6.072510240000
  0.001345730000  0.418814490000 -0.127522310000 -0.700329640000  1.109387730000 -0.021031190000 -2.284193090000  2.248394400000  4.945659630000
 -0.000370390000  0.105547300000  0.106676920000 -0.587082730000 -0.306825900000  1.461280710000  0.911258460000 -3.160702480000 -3.528219520000
  0.000221500000 -0.002154120000  0.567798190000  0.101539890000 -1.051826650000 -1.102309320000  0.849340950000  3.226294320000  2.400137890000
 -0.000103530000  0.002648710000  0.401842230000  0.407113710000  0.661849790000 -0.165456300000 -1.911578100000 -2.533482690000 -1.413372200000
  0.000031530000 -0.000825120000  0.070177790000  0.134888390000  0.463937470000  0.657498300000  1.343795140000  1.163478550000  0.525202520000
    2
 -2.0060900000e1 -2.024000000000
* d-type functions
   10    8
        155.85270000
         46.49771000
         17.62999000
          7.35467200
          3.27405100
          1.48248200
          0.66135100
          0.28482600
          0.11289900
          0.04516000
  0.000876740000 -0.000883500000  0.000860390000 -0.002237920000  0.003549890000 -0.006296200000  0.017130960000 -0.045487190000
  0.007131550000 -0.006708780000  0.005721030000 -0.023641430000  0.047811170000 -0.064905330000  0.045296750000 -0.248450820000
  0.031219850000 -0.031680210000  0.029914230000 -0.088702590000  0.150796050000 -0.237735360000  0.572527740000 -1.261672640000
  0.094300600000 -0.084177210000  0.055130100000 -0.327228940000  0.727582580000 -0.869225630000 -0.097091920000  2.632385450000
  0.204029590000 -0.252059410000  0.449760610000 -0.606326980000 -0.350642100000  1.896022500000 -1.311806990000 -2.964790880000
  0.303450520000 -0.317511050000  0.239859570000  0.792394910000 -0.968620930000 -1.499839860000  2.568336340000  2.558462830000
  0.325549040000 -0.046790540000 -0.603039810000  0.412804290000  1.265534280000  0.108234290000 -3.034236920000 -1.882511060000
  0.268261850000  0.347762560000 -0.371496160000 -0.689823250000 -0.326736580000  1.121039100000  2.634729100000  1.197929110000
  0.136332710000  0.451799590000  0.321226920000 -0.202175410000 -0.731394330000 -1.452055360000 -1.777567850000 -0.655686450000
  0.026517080000  0.227260980000  0.520208270000  0.613029970000  0.775977250000  0.845769730000  0.780594410000  0.255807370000
    1
 -0.500400000000
* f-type functions
    6    6
          5.90660000
          2.34120000
          0.92790000
          0.36780000
          0.14580000
          0.05780000
  0.070472020000 -0.092774950000  0.224656060000 -0.611218700000  1.089526000000 -0.588061830000
  0.386550310000 -0.584817300000  0.676890670000  0.081930730000 -1.328494470000  0.982784140000
  0.480454060000 -0.015521320000 -0.905476410000  0.813878350000  0.937552830000 -1.301086580000
  0.262381540000  0.504569770000 -0.015719190000 -1.101168670000 -0.247102640000  1.639877980000
  0.101257160000  0.361069830000  0.471916120000  0.373792820000 -0.526145170000 -1.705672620000
  0.020137150000  0.122627220000  0.282387160000  0.476339160000  0.706785850000  1.072165840000
    0
* g-type functions
    4    4
          3.34060000
          1.31300000
          0.51610000
          0.20280000
  0.410157600000 -0.624995590000  0.867726160000 -0.549688830000
  0.583502110000  0.020214180000 -0.964357740000  1.112636590000
  0.198728090000  0.592920390000  0.121076710000 -1.449996110000
  0.075055980000  0.348032480000  0.625055130000  1.046892620000
    0
* h-type functions
    2    2
          1.64120000
          0.64510000
  0.957661700000 -0.651434450000
  0.079268090000  1.155508270000
    0

/Cr.ANO-rcc.Roos.21s15p10d6f4g2h.10s10p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
CHROMIUM (21s,15p,10d,6f,4g,2h) -> [10s,10p,8d,6f,4g,2h]
************************************************************************
* Cr Chromium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cr 7S(d5s)   0.000  CASPT2   0.250                      *
*              Cr 5D(d4s2)  0.000  CASPT2   0.250                      *
*              Cr+ 5D(d5)   0.000  CASPT2   0.250                      *
*              Cr 7S(d5s)   0.010  CASPT2   0.250                      *
*                                                                      *
* Contraction range: 4s2p1d - 10s10p8d6f4g2h                           *
* Results(eV)                                                          *
* Contraction              CASPT2(Cr,7S)    5D      IP       EA        *
* MB: 4s2p1d        	 -1049.66487706   1.736   5.960(+)	       *
* DZP:5s3p2d1f      	 -1049.94616864   1.208   6.542 	       *
* TZP:6s4p3d2f1g      	 -1050.10326645   1.278   6.669 	       *
* QZP:7s5p4d3f2g   	 -1050.14283221   1.219   6.732 	       *
* large:10s10p8d6f4g  	 -1050.17463027   1.163   6.757     0.557      *
* Primitive:      			  1.161   6.761 	       *
* Expt.(J-averaged)                       1.003   6.763     0.666      *
* (+) only 3d,4s,4p active                                             *
* An imaginary level shift of 0.05 was used                            *
* Polarizability:  (FFPT/CASPT2) 78.40 (CRC:78.3+-19.6)                *
************************************************************************
Options
OrbitalEnergies
EndOptions
    24.0   5
* s-type functions
   21   10
    6177194.00000000
     924929.50000000
     210486.50000000
      59620.05000000
      19450.76000000
       7022.05600000
       2738.76300000
       1135.81400000
        495.09230000
        224.74870000
        105.38360000
         50.19359000
         22.24957000
         10.98265000
          5.38366500
          2.34368500
          1.10520200
          0.48784800
          0.08959900
          0.03342300
          0.01336900
  0.000091450000 -0.000027770000  0.000010080000 -0.000002310000  0.000008410000 -0.000009370000  0.000011680000 -0.000012550000  0.000022380000 -0.000040460000
  0.000263970000 -0.000080200000  0.000029130000 -0.000006660000  0.000024260000 -0.000027060000  0.000033420000 -0.000035290000  0.000063570000 -0.000126190000
  0.000719150000 -0.000218810000  0.000079500000 -0.000018200000  0.000066560000 -0.000073920000  0.000093580000 -0.000103230000  0.000181580000 -0.000277850000
  0.001829690000 -0.000557670000  0.000202530000 -0.000046270000  0.000167660000 -0.000188070000  0.000225620000 -0.000225000000  0.000417350000 -0.001076970000
  0.004646610000 -0.001423060000  0.000517700000 -0.000118800000  0.000437560000 -0.000481890000  0.000637100000 -0.000755260000  0.001288730000 -0.001037540000
  0.011914320000 -0.003671310000  0.001334020000 -0.000303970000  0.001091600000 -0.001239410000  0.001398060000 -0.001209030000  0.002402640000 -0.009761790000
  0.030519810000 -0.009565920000  0.003492040000 -0.000804270000  0.002993200000 -0.003256150000  0.004575520000 -0.005926970000  0.009830090000  0.000290210000
  0.074531040000 -0.024056460000  0.008780580000 -0.001994710000  0.007097500000 -0.008189840000  0.008571390000 -0.005885980000  0.013237350000 -0.086249780000
  0.162043380000 -0.056129270000  0.020750770000 -0.004806700000  0.018156880000 -0.019498430000  0.029546740000 -0.041875680000  0.068497930000  0.049066840000
  0.285415120000 -0.113010320000  0.042201170000 -0.009555800000  0.033581170000 -0.039947250000  0.036814590000 -0.012439110000  0.045327980000 -0.605994390000
  0.343317850000 -0.179493660000  0.070030560000 -0.016509740000  0.065395830000 -0.068642050000  0.125366580000 -0.208578160000  0.345196450000  0.508243160000
  0.209503250000 -0.145722880000  0.058761690000 -0.012865280000  0.038375990000 -0.054851410000 -0.012872880000  0.175948730000 -0.266675700000 -1.951786440000
  0.035215000000  0.169186640000 -0.076744980000  0.016070180000 -0.051299970000  0.104156740000  0.018412870000 -0.382510890000  0.344750790000  8.686923180000
 -0.002251180000  0.558402450000 -0.357476560000  0.092769040000 -0.400222970000  0.394823670000 -1.121490160000  2.330474000000 -4.530275450000 -1.4638366510e1
  0.001515250000  0.396132310000 -0.373540840000  0.088246300000 -0.393016620000  0.661589090000  0.411775680000 -3.034640300000  9.576433150000 13.227108320000
 -0.000678260000  0.051446510000  0.282420760000 -0.071000560000  1.066863230000 -2.448787430000  3.235611730000  0.453174000000 -1.1357243860e1 -8.879643900000
  0.000274090000 -0.001500000000  0.711551790000 -0.286684640000  0.696469890000  1.177152820000 -5.054662900000  2.349340690000  9.071060420000  5.115547500000
 -0.000098100000  0.001296990000  0.294709930000 -0.175285760000 -1.256911330000  0.974306520000  2.809140870000 -2.489720510000 -4.033153640000 -1.779138920000
  0.000023010000 -0.000106170000  0.007808580000  0.725041820000 -0.703314140000 -1.825690650000 -0.100937980000  2.641785170000  1.694174920000  0.521632690000
 -0.000016490000  0.000152820000 -0.001202790000  0.412252930000  0.998931060000  1.167676090000 -1.412179410000 -3.595609080000 -1.595946060000 -0.407185300000
  0.000005770000 -0.000039640000  0.000686220000  0.012021320000  0.054654840000  0.256307940000  1.378219720000  2.085104790000  0.728601950000  0.160537000000
    4
 -2.2222380000e2 -2.6783600000e1 -3.552600000000 -0.243800000000
* p-type functions
   15   10
       6268.92100000
       1485.11800000
        481.91460000
        183.51420000
         77.19005000
         34.65178000
         16.14846000
          7.71093900
          3.60715400
          1.66736200
          0.73908800
          0.30132600
          0.12053000
          0.04821200
          0.01928500
  0.000341880000 -0.000120530000  0.000048850000 -0.000135050000  0.000092710000 -0.000191480000  0.000249850000 -0.000373680000  0.000344740000 -0.000036360000
  0.002005930000 -0.000707430000  0.000291370000 -0.000824980000  0.000566890000 -0.001034770000  0.000855350000 -0.000753100000  0.002442970000 -0.010774860000
  0.009959290000 -0.003542890000  0.001432040000 -0.003944390000  0.002720010000 -0.005826600000  0.008284550000 -0.013190480000  0.010542630000  0.008629710000
  0.038682990000 -0.013907660000  0.005759060000 -0.016434880000  0.011403790000 -0.020814940000  0.016513350000 -0.013658290000  0.053999880000 -0.258301790000
  0.116992310000 -0.043443080000  0.017653450000 -0.049033600000  0.034541720000 -0.077121720000  0.116690100000 -0.196768500000  0.173259390000  0.038206200000
  0.258305370000 -0.099412020000  0.042099960000 -0.123871950000  0.089014170000 -0.163113820000  0.110406070000 -0.043287490000  0.405731500000 -2.152653060000
  0.382732510000 -0.157561330000  0.062716680000 -0.162303020000  0.105405880000 -0.253274040000  0.499270940000 -0.943657460000  0.194174330000  5.562080080000
  0.302412230000 -0.106839530000  0.051749050000 -0.175246980000  0.105396330000  0.052930080000 -0.893599770000  2.640367140000 -2.864071110000 -6.779915340000
  0.081496610000  0.188290860000 -0.136434860000  0.657533390000 -0.697142030000  1.532056750000 -0.644950130000 -2.384730870000  5.219460920000  5.682336140000
  0.002656930000  0.480857670000 -0.250033710000  0.603265830000  0.067371570000 -1.683719140000  2.302030580000  0.336160310000 -5.756766750000 -3.914567760000
  0.001404700000  0.404183650000 -0.056145250000 -0.879417670000  0.888701860000 -0.062121820000 -2.217559890000  1.698871680000  4.847194650000  2.360905980000
 -0.000335860000  0.094633910000  0.206355540000 -0.476362390000 -0.454885540000  1.308465720000  0.725970850000 -2.850680300000 -3.643832960000 -1.373932900000
  0.000224580000 -0.002094630000  0.574330220000  0.333981890000 -0.678252790000 -0.724566090000  1.089842080000  3.099183940000  2.611519060000  0.821047380000
 -0.000101240000  0.002422570000  0.316115960000  0.296501420000  0.302431990000 -0.594010330000 -1.966046890000 -2.406134360000 -1.564655400000 -0.434277800000
  0.000032000000 -0.000695380000  0.039335450000  0.132244690000  0.740057010000  0.850861290000  1.194213530000  1.025870860000  0.568612920000  0.146291580000
    2
 -2.2413700000e1 -2.253100000000
* d-type functions
   10    8
        150.83410000
         44.99723000
         16.96088000
          7.04015400
          3.10387800
          1.37589600
          0.59228200
          0.24213800
          0.09128400
          0.03651400
  0.001228940000 -0.001441440000  0.001301700000 -0.003674100000  0.005193950000 -0.009207660000  0.021732170000 -0.043800440000
  0.009761400000 -0.011512190000  0.014039080000 -0.044002460000  0.049487250000 -0.049281270000  0.044908650000 -0.199954240000
  0.041520600000 -0.049557390000  0.044651780000 -0.141629370000  0.201522320000 -0.327225210000  0.696709330000 -1.217174780000
  0.121375640000 -0.140467140000  0.167853780000 -0.593885120000  0.667978520000 -0.516599630000 -0.513994250000  2.577155660000
  0.242253230000 -0.352363760000  0.565546350000 -0.081808190000 -0.948341330000  1.627299660000 -0.623595690000 -2.944577310000
  0.328421580000 -0.287131740000 -0.273284450000  1.038982640000 -0.014876390000 -1.658124210000  1.803329280000  2.555938770000
  0.324936820000  0.173701610000 -0.670782400000 -0.477856860000  0.889098540000  0.635931210000 -2.395934270000 -1.896118500000
  0.235646460000  0.505970660000  0.135162150000 -0.398424080000 -0.706994720000  0.609308000000  2.262971240000  1.242535320000
  0.086382470000  0.297696520000  0.513429300000  0.249617940000 -0.290907980000 -1.326707500000 -1.690892520000 -0.729071260000
  0.000765260000  0.040191260000  0.202094930000  0.408848160000  0.836491730000  0.976047160000  0.798108130000  0.301061640000
    1
 -0.560900000000
* f-type functions
    6    6
          7.71390000
          3.05750000
          1.21190000
          0.48030000
          0.19040000
          0.07550000
  0.049887200000 -0.062008380000  0.159895650000 -0.493164540000  1.102235970000 -0.693149830000
  0.335667330000 -0.603886180000  0.734150930000 -0.155581320000 -1.218292870000  1.078236530000
  0.512478620000 -0.080829550000 -0.853866060000  0.995749680000  0.720734330000 -1.332491440000
  0.287393170000  0.538843150000 -0.067942910000 -1.139296150000 -0.003906350000  1.615676890000
  0.100213890000  0.329721560000  0.486555100000  0.332005500000 -0.694485540000 -1.656044470000
  0.017345140000  0.125977080000  0.315642610000  0.508427190000  0.742314830000  1.023060590000
    0
* g-type functions
    4    4
          4.36270000
          1.71480000
          0.67400000
          0.26490000
  0.314815210000 -0.633194830000  0.883522830000 -0.577392430000
  0.642095230000 -0.067787030000 -0.944243180000  1.095634810000
  0.229258780000  0.669177060000  0.172623800000 -1.406598850000
  0.056470390000  0.258580780000  0.619977780000  1.076771930000
    0
* h-type functions
    2    2
          2.14350000
          0.84250000
  0.873910900000 -0.760069360000
  0.215359180000  1.138000930000
    0

/Mn.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
MANGANESE (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Mn Manganese atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Mn  6S(d5s2)   0.000  CASPT2   1/4                      *
*              Mn  4D(d6s1)   0.000  CASPT2   1/4                      *
*              Mn+ 7S(d5s1)   0.000  CASPT2   1/4                      *
*              Mn  6S(d6s2)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Mn,6S) 4D(d6s1) 7S(d7s1)                  *
* MB: 4s3p1d         -1157.43015962  3.770    7.388(+) 		       *
* DZP:5s4p2d1f       -1157.70975259  3.477    7.142 		       *
* TZP:6s5p3d2f1g     -1157.79416166  3.350    7.187 		       *
* QZP:7s6p4d3f2g     -1157.82560638  3.293    7.251 		       *
* large:10s9p8d6f4g  -1157.85379655  3.267    7.281 		       *
* Primitive:         -1157.85428114  3.237    7.281 		       *
* Expt.(J-averaged)  		     2.915    7.434 		       *
* (+) only 3d,4s,4p active                                             *
* Polarizability:  (FFPT/CASPT2) 66.81 (CRC:63.44+-15.8)               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    25.0   5
* s-type functions
   21   10
    3960805.00000000
     593115.50000000
     134976.80000000
      38230.67000000
      12471.54000000
       4501.74300000
       1755.21200000
        727.30390000
        316.36780000
        143.00980000
         66.21805000
         29.91896000
         14.30318000
          6.83945100
          3.01237400
          1.41880800
          0.62362400
          0.13409800
          0.06554800
          0.02958400
          0.01183400
  0.000143240000 -0.000043810000  0.000016130000 -0.000003630000  0.000005530000 -0.000013780000  0.000013200000 -0.000019060000  0.000018310000 -0.000032710000
  0.000418290000 -0.000128060000  0.000047140000 -0.000010600000  0.000016190000 -0.000040250000  0.000038470000 -0.000056960000  0.000057190000 -0.000100910000
  0.001161860000 -0.000356300000  0.000131160000 -0.000029490000  0.000044860000 -0.000112250000  0.000108100000 -0.000149630000  0.000132300000 -0.000241750000
  0.003043460000 -0.000936210000  0.000344930000 -0.000077550000  0.000119070000 -0.000293530000  0.000277890000 -0.000442510000  0.000498490000 -0.000857250000
  0.008009710000 -0.002478110000  0.000912810000 -0.000205330000  0.000309960000 -0.000785400000  0.000768190000 -0.000943670000  0.000608750000 -0.001216930000
  0.021191120000 -0.006632030000  0.002449490000 -0.000550760000  0.000853490000 -0.002071400000  0.001921200000 -0.003467940000  0.004581350000 -0.007666800000
  0.054709830000 -0.017543700000  0.006486070000 -0.001459900000  0.002181480000 -0.005627430000  0.005630920000 -0.005819270000  0.001389720000 -0.004228360000
  0.128876290000 -0.043561970000  0.016245170000 -0.003656760000  0.005731110000 -0.013643250000  0.012329930000 -0.025691050000  0.038968370000 -0.064162380000
  0.252995490000 -0.095665000000  0.036044000000 -0.008133670000  0.011973110000 -0.031735890000  0.032880270000 -0.025464320000 -0.015902210000  0.011997230000
  0.355478400000 -0.169282690000  0.065978760000 -0.014931580000  0.024029930000 -0.054884670000  0.047291720000 -0.133249050000  0.246258530000 -0.407728720000
  0.269413000000 -0.183165820000  0.074495650000 -0.016992820000  0.023040280000 -0.070775410000  0.086108120000  0.021783180000 -0.293912310000  0.428402480000
  0.063747190000  0.059214320000 -0.026017330000  0.006015700000 -0.001730180000  0.040760460000 -0.092987420000 -0.234338230000  0.923715490000 -1.368655340000
 -0.001185700000  0.519967450000 -0.307142540000  0.073522610000 -0.127948520000  0.190084110000 -0.056574520000  1.202540330000 -3.336247620000  6.200636020000
  0.001873360000  0.492808850000 -0.447959760000  0.113469660000 -0.162545250000  0.908486360000 -1.588821450000  0.310884510000  4.546957180000 -1.0775208600e1
 -0.000869020000  0.086456610000  0.138991450000 -0.045151860000  0.019426740000 -1.151838380000  3.986237440000 -4.751411110000 -2.810735900000 11.699869620000
  0.000381750000 -0.002074470000  0.726250850000 -0.236439610000  0.674057560000 -1.550994320000 -3.130870110000  6.861897620000  0.149485320000 -9.189885490000
 -0.000150790000  0.002193450000  0.391313170000 -0.264374600000 -0.031327960000  2.508764620000  0.167839110000 -4.463781660000  1.294874470000  4.600244510000
  0.000064970000 -0.000480110000  0.017621240000  0.384444510000 -1.847301920000 -0.609555970000  3.226785880000  3.086821610000 -3.898314950000 -3.919290730000
 -0.000062160000  0.000500360000 -0.009410870000  0.571714940000  0.858123690000 -1.065339890000 -4.579577890000 -2.214251830000  7.043556240000  5.170426920000
  0.000029740000 -0.000239940000  0.003712260000  0.203817870000  0.694254670000  1.059631220000  1.858901730000 -0.410740100000 -6.225975550000 -3.573687130000
 -0.000007520000  0.000058440000 -0.000880630000  0.006798360000  0.129488370000  0.051866000000  0.325470200000  0.986376200000  2.665531920000  1.270083440000
    4
 -2.4247740000e2 -2.9526800000e1 -3.881300000000 -0.252700000000
* p-type functions
   15    9
       7048.27100000
       1669.67800000
        541.85710000
        206.42950000
         86.89334000
         39.06309000
         18.24725000
          8.74128900
          4.11933200
          1.91480400
          0.85789300
          0.35495000
          0.14198000
          0.05679200
          0.02271700
  0.000342080000 -0.000122780000  0.000040040000 -0.000144830000  0.000120650000 -0.000179890000  0.000287680000 -0.000436240000  0.000269330000
  0.001952740000 -0.000701520000  0.000230780000 -0.000848510000  0.000714110000 -0.000972700000  0.000902360000 -0.000741520000  0.001856800000
  0.009615260000 -0.003482020000  0.001134070000 -0.004094910000  0.003415000000 -0.005233060000  0.009289680000 -0.015123880000  0.007748510000
  0.037327430000 -0.013669790000  0.004515010000 -0.016742190000  0.014256570000 -0.019431380000  0.016881050000 -0.012351340000  0.039961050000
  0.113505220000 -0.042891950000  0.014048110000 -0.051558470000  0.044284020000 -0.070993220000  0.135993850000 -0.238552110000  0.139128040000
  0.253232780000 -0.099345330000  0.033322930000 -0.127627880000  0.113144320000 -0.155522480000  0.109236160000 -0.016468310000  0.317413520000
  0.380642510000 -0.159408160000  0.052119660000 -0.181864660000  0.143278290000 -0.234327320000  0.600119230000 -1.165309140000  0.155641660000
  0.307679750000 -0.112676630000  0.039330700000 -0.150845830000  0.100988970000  0.034896910000 -1.082016910000  3.610884780000 -2.343755740000
  0.086942360000  0.180211740000 -0.090458000000  0.623151200000 -0.865772900000  1.506829260000 -0.729907550000 -4.375014550000  4.427888140000
  0.003520790000  0.477633480000 -0.191234490000  0.641600380000  0.126703110000 -1.731444940000  2.979290250000  2.920474590000 -5.165918100000
  0.001435850000  0.409804840000 -0.132352050000 -0.807003440000  1.156002530000 -0.007400850000 -3.422301540000 -0.745622720000  4.744050120000
 -0.000320200000  0.099154970000  0.138262110000 -0.586043680000 -0.801493260000  1.569596370000  2.243812300000 -0.969196730000 -4.041955860000
  0.000204780000 -0.001941110000  0.631504800000  0.315097370000 -0.666660330000 -1.488180310000 -0.519126950000  1.973192690000  3.470192920000
 -0.000097820000  0.002317230000  0.350148020000  0.333477920000  0.723006830000  0.185715750000 -0.798693220000 -2.105860730000 -2.622453480000
  0.000030010000 -0.000698660000  0.013167290000  0.052758670000  0.347988890000  0.641208200000  0.845051570000  1.162690460000  1.216088740000
    2
 -2.4883100000e1 -2.490200000000
* d-type functions
   10    8
        199.83570000
         59.72176000
         22.74772000
          9.56500300
          4.28549900
          1.95097500
          0.87279600
          0.37562100
          0.14800900
          0.05920400
  0.000922390000 -0.000948610000  0.001108430000 -0.001985500000  0.003416710000 -0.004685960000  0.014251030000 -0.048321260000
  0.007576150000 -0.007558380000  0.008975150000 -0.018017490000  0.039868560000 -0.059700040000  0.066982250000 -0.221342450000
  0.033851500000 -0.035211690000  0.042211560000 -0.079693890000  0.145917240000 -0.198282500000  0.497528830000 -1.347511820000
  0.103128500000 -0.102348590000  0.116524950000 -0.237475900000  0.575577090000 -0.869616220000  0.299838550000  2.755677050000
  0.220190530000 -0.263906730000  0.361918740000 -0.487204840000  0.076821730000  1.455884780000 -1.996234850000 -3.022080780000
  0.319412590000 -0.306419430000  0.162694610000  0.467588350000 -1.134938380000 -0.374205270000  3.144091800000  2.478856900000
  0.330671010000  0.015295870000 -0.530175760000  0.460783650000  0.637593150000 -1.211681520000 -3.151944380000 -1.689466940000
  0.246489680000  0.414178520000 -0.293769770000 -0.234706990000  0.632186050000  1.874392420000  2.295216870000  0.969669500000
  0.099923850000  0.423906430000  0.211345540000 -0.859961590000 -1.242313420000 -1.483134540000 -1.264351090000 -0.464839340000
  0.011727670000  0.175670330000  0.664460460000  0.993038630000  0.773423590000  0.630638380000  0.453356290000  0.158598650000
    1
 -0.628100000000
* f-type functions
    6    6
          9.54130000
          3.78180000
          1.49900000
          0.59410000
          0.23550000
          0.09330000
  0.044489890000 -0.055337280000  0.142894960000 -0.454415700000  1.049820680000 -0.797748310000
  0.288757220000 -0.541777250000  0.794079190000 -0.245611450000 -1.126852400000  1.161788590000
  0.522545370000 -0.216547930000 -0.820115940000  1.097594740000  0.634708970000 -1.297877180000
  0.324121260000  0.568654550000 -0.169020400000 -1.304945590000  0.017852260000  1.457489860000
  0.100373480000  0.374663040000  0.638018150000  0.612212690000 -0.686664610000 -1.510443360000
  0.009153190000  0.066677850000  0.150475590000  0.344667250000  0.841115610000  1.056213500000
    0
* g-type functions
    4    4
          5.39630000
          2.12100000
          0.83370000
          0.32770000
  0.214841920000 -0.451482560000  0.853327990000 -0.797394550000
  0.613484830000 -0.370729920000 -0.578060390000  1.288834400000
  0.333274840000  0.593285560000 -0.347924620000 -1.387469840000
  0.112591000000  0.432623700000  0.780906230000  0.896913180000
    0
* h-type functions
    2    2
          2.65120000
          1.04210000
  0.807963330000 -0.829868750000
  0.308851880000  1.116287330000
    0

/Fe.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
IRON (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Fe Iron atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Fe  5D(d6s2)   0.000  CASPT2   1/5                      *
*              Fe  3F(d7s1)   0.000  CASPT2   1/5                      *
*              Fe+ 6D(d6s1)   0.000  CASPT2   1/5                      *
*              Fe- 4F(d7s2)   0.000  CASPT2   1/5                      *
*              Fe  5D(d6s2)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Fe,5D) 3F(d7s1)3F(d6s2) 6D(d6s1) 4F(d7s2 )*
* MB: 4s3p1d(+)      -1271.35537263  2.725   2.705    8.092  -4.380    *
* DZP:5s4p2d1f       -1271.69364633  2.681   2.485    7.707  -0.956    *
* TZP:6s5p3d2f1g     -1271.79597349  1.842   2.646    7.728  -0.481    *
* QZP:7s6p4d3f2g     -1271.84770344  1.794   2.602    7.818  -0.286    *
* large:10s9p8d6f4g  -1271.88772708  1.748   2.592    7.811  -0.246    *
* Primitive:         -1271.88829029  1.749     -      7.811  -0.246    *
* Expt.(J-averaged)  		     1.488            7.904   0.151    *
* (+) only 3d,4s,4p active                                             *
* Not enough diffuse functions for EA!                                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
    26.0   5
* s-type functions
   21   10
    4316265.00000000
     646342.40000000
     147089.70000000
      41661.52000000
      13590.77000000
       4905.75000000
       1912.74600000
        792.60430000
        344.80650000
        155.89990000
         72.23091000
         32.72506000
         15.66762000
          7.50348300
          3.31222300
          1.55847100
          0.68391400
          0.14675700
          0.07058300
          0.03144900
          0.01258000
  0.000150030000 -0.000046220000  0.000017100000 -0.000003530000  0.000004230000 -0.000002910000  0.000011930000 -0.000013980000  0.000022670000 -0.000037650000
  0.000435970000 -0.000134450000  0.000049750000 -0.000010260000  0.000012340000 -0.000008500000  0.000034720000 -0.000040510000  0.000067180000 -0.000116340000
  0.001203650000 -0.000371840000  0.000137580000 -0.000028380000  0.000034000000 -0.000023270000  0.000095970000 -0.000113310000  0.000176950000 -0.000271800000
  0.003126350000 -0.000968890000  0.000358790000 -0.000073970000  0.000089340000 -0.000062060000  0.000250510000 -0.000288080000  0.000510100000 -0.000990420000
  0.008145910000 -0.002539480000  0.000940210000 -0.000194100000  0.000230980000 -0.000156250000  0.000655720000 -0.000791640000  0.001112420000 -0.001263060000
  0.021338920000 -0.006730010000  0.002498600000 -0.000514960000  0.000627090000 -0.000441720000  0.001745780000 -0.001948830000  0.003876580000 -0.008911850000
  0.054708380000 -0.017681600000  0.006571030000 -0.001358010000  0.001601350000 -0.001065410000  0.004585420000 -0.005713540000  0.006893190000 -0.003129580000
  0.128453940000 -0.043754100000  0.016404730000 -0.003382970000  0.004161810000 -0.002980530000  0.011482990000 -0.012335060000  0.028132090000 -0.075348720000
  0.252038240000 -0.096011110000  0.036371570000 -0.007541210000  0.008773590000 -0.005691710000  0.025460350000 -0.033211590000  0.031398370000  0.028272840000
  0.354849860000 -0.169985990000  0.066649370000 -0.013800660000  0.017383460000 -0.012914980000  0.047096450000 -0.046419100000  0.143065180000 -0.483561830000
  0.270430780000 -0.184563760000  0.075536820000 -0.015887360000  0.017189430000 -0.009552830000  0.053687670000 -0.086535940000 -0.008525210000  0.573114290000
  0.064760860000  0.058263000000 -0.025868060000  0.005703630000 -0.001966020000 -0.004370530000 -0.019383400000  0.085931840000  0.234992560000 -1.834102910000
 -0.001104660000  0.521637580000 -0.312302300000  0.068072610000 -0.092852580000  0.074437010000 -0.202227770000  0.050118300000 -1.246445460000  7.345250900000
  0.001845550000  0.493310620000 -0.449976540000  0.105262560000 -0.113506000000  0.073795060000 -0.596651830000  1.421678400000 -0.657316870000 -1.2031488470e1
 -0.000856000000  0.086326700000  0.147733740000 -0.045624630000  0.018124570000  0.007273770000  0.606776740000 -2.787840070000  5.858322000000 12.113774470000
  0.000371190000 -0.002850170000  0.729957090000 -0.213416070000  0.412680360000 -0.479656810000  1.472321780000  0.662358600000 -8.195682140000 -8.640017200000
 -0.000146870000  0.001655690000  0.384588470000 -0.243536590000  0.103391040000  0.337575660000 -1.632202840000  1.954568390000  5.272587220000  3.758261460000
  0.000060970000 -0.000491760000  0.015828900000  0.343587150000 -0.890830950000  0.008049540000 -1.820288820000 -5.029605180000 -4.094955970000 -2.060628350000
 -0.000057890000  0.000476080000 -0.009495370000  0.464018330000 -0.809612830000  1.549482590000  4.637310770000  6.866318550000  4.427719260000  2.047625320000
  0.000027700000 -0.000228200000  0.003080380000  0.346883120000  1.523089460000 -3.567338590000 -3.856492540000 -4.124513360000 -2.325049790000 -1.027158200000
 -0.000007220000  0.000062970000 -0.001005260000  0.012258410000  0.091426190000  2.516351020000  1.288678520000  1.099069630000  0.593118660000  0.261597290000
    4
 -2.6367390000e2 -3.2439100000e1 -4.251100000000 -0.263600000000
* p-type functions
   15    9
       7721.48900000
       1829.12600000
        593.62800000
        226.20540000
         95.26145000
         42.85920000
         20.04971000
          9.62088500
          4.54137100
          2.11350000
          0.94720100
          0.39124300
          0.15649700
          0.06259900
          0.02504000
  0.000352870000 -0.000128030000  0.000038450000 -0.000136630000  0.000112580000 -0.000186550000  0.000279410000 -0.000407370000  0.000339580000
  0.001969280000 -0.000715170000  0.000216180000 -0.000777900000  0.000649210000 -0.001027500000  0.000939680000 -0.000630350000  0.001699210000
  0.009617370000 -0.003521080000  0.001056970000 -0.003750420000  0.003086700000 -0.005202780000  0.008683190000 -0.013858540000  0.010176250000
  0.037242730000 -0.013790650000  0.004184240000 -0.015167410000  0.012768680000 -0.020334900000  0.017522700000 -0.009637950000  0.035099190000
  0.113322970000 -0.043314520000  0.013078170000 -0.047052060000  0.039449900000 -0.069430100000  0.125602700000 -0.215000960000  0.173278600000
  0.253351720000 -0.100612220000  0.030955100000 -0.115296300000  0.100053130000 -0.163678770000  0.118955730000 -0.002866150000  0.262727280000
  0.381042150000 -0.161613770000  0.048968490000 -0.170170780000  0.134575850000 -0.229134670000  0.559405650000 -1.120882510000  0.466001780000
  0.307032500000 -0.112140830000  0.035168490000 -0.132208300000  0.103498460000 -0.036098870000 -0.932337950000  3.221966850000 -3.052305610000
  0.086545340000  0.185018650000 -0.083386120000  0.537975820000 -0.679251550000  1.570191910000 -0.958261090000 -3.501359200000  5.261705290000
  0.003599240000  0.478930800000 -0.177093050000  0.611997010000 -0.172894520000 -1.499631240000  3.078670420000  1.742897660000 -5.776629530000
  0.001440590000  0.405147920000 -0.119077660000 -0.644653080000  1.076925420000 -0.455638160000 -3.216020500000  0.402083160000  4.986424180000
 -0.000299010000  0.098721600000  0.122374130000 -0.612255510000 -0.263125450000  1.753242730000  1.752930730000 -1.900954190000 -3.962432690000
  0.000203510000 -0.001485920000  0.549981300000  0.107989660000 -0.968096590000 -1.143339160000  0.072644700000  2.635567640000  3.158664180000
 -0.000096260000  0.002229770000  0.399703370000  0.373580450000  0.453884850000 -0.254601320000 -1.196747300000 -2.434864560000 -2.209306090000
  0.000028810000 -0.000722590000  0.082982750000  0.187828700000  0.598010250000  0.692154090000  0.916304020000  1.214702980000  0.949288000000
    2
 -2.7501700000e1 -2.754200000000
* d-type functions
   10    8
        217.36880000
         64.99976000
         24.77314000
         10.43614000
          4.67965300
          2.12562200
          0.94524200
          0.40268500
          0.15665100
          0.06266000
  0.000966990000 -0.000983270000  0.001019550000 -0.001829630000  0.003485130000 -0.004835550000  0.013305400000 -0.046793920000
  0.007932940000 -0.007896940000  0.008467540000 -0.016105050000  0.040137220000 -0.059035520000  0.061196140000 -0.194546690000
  0.035483140000 -0.036447900000  0.038586010000 -0.072238650000  0.147976640000 -0.205576750000  0.478336880000 -1.399303360000
  0.107695190000 -0.107607120000  0.113273440000 -0.210738240000  0.568800080000 -0.863946890000  0.346587790000  2.793764680000
  0.225554880000 -0.261047960000  0.307432050000 -0.489607210000  0.133701460000  1.426650750000 -2.038454820000 -3.003738510000
  0.319429790000 -0.290855090000  0.165851120000  0.328307490000 -1.177932920000 -0.326039460000  3.131322090000  2.399921890000
  0.323543900000  0.012548210000 -0.431759300000  0.593482980000  0.586974680000 -1.217822030000 -3.082560740000 -1.589372650000
  0.243382700000  0.403860460000 -0.298189800000 -0.150987570000  0.682446210000  1.829357760000  2.223613130000  0.893028440000
  0.106805690000  0.386724830000 -0.010835720000 -0.989210420000 -1.178254930000 -1.434833220000 -1.233147290000 -0.427131180000
  0.020527110000  0.243945000000  0.833998910000  0.939407340000  0.657002280000  0.604616410000  0.450485270000  0.148092400000
    1
 -0.637800000000
* f-type functions
    6    6
         11.27490000
          4.46900000
          1.77130000
          0.70210000
          0.27830000
          0.11030000
  0.038021960000 -0.048353640000  0.105614110000 -0.328105200000  0.726047520000 -1.149252160000
  0.255018290000 -0.491616260000  0.763279690000 -0.479697810000 -0.501992250000  1.521795940000
  0.508979980000 -0.306735090000 -0.605666150000  1.188483800000 -0.182293540000 -1.455858340000
  0.354735160000  0.514178040000 -0.388818220000 -1.070113630000  0.895159530000  1.340795650000
  0.127632970000  0.410980070000  0.603244760000  0.169002450000 -1.367049440000 -1.113932550000
  0.019468310000  0.113882490000  0.277370080000  0.586079110000  1.074452930000  0.618130460000
    0
* g-type functions
    4    4
          6.37680000
          2.50640000
          0.98510000
          0.38720000
  0.164657010000 -0.402369800000  0.796025260000 -0.889553780000
  0.573210860000 -0.478183040000 -0.398958310000  1.338776170000
  0.398991260000  0.537936240000 -0.530730930000 -1.333611190000
  0.145476750000  0.470379270000  0.841565180000  0.814468990000
    0
* h-type functions
    2    2
          3.13300000
          1.23130000
  0.744646280000 -0.887017140000
  0.390270800000  1.090406430000
    0

/Co.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
COBALT (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Co Cobalt atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Co  4F(d7s2)   0.000  CASPT2   1/6                      *
*              Co  4F(d8s1)   0.000  CASPT2   1/6                      *
*              Co+ 3F(d7s1)   0.000  CASPT2   1/6                      *
*              Co+ 3F(d8s0)   0.000  CASPT2   1/6                      *
*              Co- 3F(d8s2)   0.000  CASPT2   1/6                      *
*              Co  4F(d7s2)   0.010  CASPT2   1/6                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Co,4F) 4F(d8s1) 3F(d7s1) 3F(d8s0) 3F(d8s2)*
* MB: 4s3p1d(+)      -1391.85992826   2.299   8.650    9.314   -3.229  *
* DZP:5s4p2d1f       -1392.25651829   0.838   7.830    9.044   -0.231  *
* TZP:6s5p3d2f1g     -1392.35076390   0.701   7.903    9.021    0.030  *
* QZP:7s6p4d3f2g     -1392.42311132   0.573   8.012    9.017    0.304  *
* Large10s9p7d6f4g   -1392.47750435   0.662   8.103    9.137     -     *
* Primitive          -1392.47595440   0.554   8.061    8.993    0.371  *
* Expt.(J-averaged)  		      0.417   7.869    9.092    0.662  *
* (+) only 3d,4s,4p active                                             *
* Not enough diffuse function for EA!                                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
    27.0   5
* s-type functions
   21   10
    4676708.00000000
     700317.20000000
     159373.00000000
      45140.67000000
      14725.75000000
       5315.44800000
       2072.49800000
        858.82310000
        373.64370000
        168.96820000
         78.31971000
         35.53724000
         17.04735000
          8.17553400
          3.61157800
          1.69746800
          0.74363600
          0.15832500
          0.07500900
          0.03309300
          0.01323700
  0.000157300000 -0.000048750000  0.000018170000 -0.000003730000  0.000003110000 -0.000003290000  0.000014280000 -0.000014530000  0.000022720000 -0.000042180000
  0.000454940000 -0.000141150000  0.000052610000 -0.000010810000  0.000009010000 -0.000009540000  0.000041370000 -0.000041950000  0.000067360000 -0.000127780000
  0.001249020000 -0.000388210000  0.000144690000 -0.000029750000  0.000024760000 -0.000026040000  0.000113720000 -0.000116280000  0.000174060000 -0.000310330000
  0.003218800000 -0.001003720000  0.000374420000 -0.000076930000  0.000064160000 -0.000068510000  0.000294540000 -0.000295510000  0.000511890000 -0.001035350000
  0.008308700000 -0.002606670000  0.000972220000 -0.000200010000  0.000166250000 -0.000172600000  0.000764180000 -0.000794930000  0.001045350000 -0.001590120000
  0.021559410000 -0.006843890000  0.002559650000 -0.000525740000  0.000439350000 -0.000476500000  0.002014320000 -0.001974190000  0.003915520000 -0.008784210000
  0.054886060000 -0.017857420000  0.006686060000 -0.001376980000  0.001142170000 -0.001164390000  0.005260380000 -0.005617980000  0.006036600000 -0.006132330000
  0.128396560000 -0.044027280000  0.016631010000 -0.003417990000  0.002863860000 -0.003165160000  0.013104020000 -0.012449670000  0.028857820000 -0.071604450000
  0.251598120000 -0.096472700000  0.036827760000 -0.007609230000  0.006293050000 -0.006242030000  0.029078660000 -0.032285550000  0.024324080000  0.004145280000
  0.354394530000 -0.170740420000  0.067469260000 -0.013924440000  0.011742240000 -0.013530930000  0.053585120000 -0.047714200000  0.152332220000 -0.448615980000
  0.270782800000 -0.185388370000  0.076509340000 -0.016035440000  0.013059840000 -0.011070920000  0.061461930000 -0.081842180000 -0.046690900000  0.439515120000
  0.065189300000  0.059073830000 -0.026655350000  0.005849850000 -0.004060130000 -0.002633310000 -0.022503110000  0.075455670000  0.318957190000 -1.459254180000
 -0.001100950000  0.523662440000 -0.317874640000  0.069127940000 -0.059388160000  0.077870240000 -0.223883700000  0.055833790000 -1.377551930000  6.829205880000
  0.001827920000  0.491258230000 -0.449831540000  0.104723130000 -0.089059020000  0.070041880000 -0.717716530000  1.537155920000 -0.390317280000 -1.1590692290e1
 -0.000845630000  0.085622370000  0.158498260000 -0.048000710000  0.040207450000  0.012813960000  0.792299100000 -3.382711160000  5.442329240000 11.785219690000
  0.000364730000 -0.002020760000  0.725387670000 -0.211774770000  0.221924970000 -0.390217710000  1.604720400000  1.736767620000 -7.900772530000 -8.428234940000
 -0.000143120000  0.002001210000  0.380651950000 -0.237849790000  0.153867370000  0.082243700000 -1.978828950000  1.159306350000  5.265924150000  3.683570090000
  0.000057930000 -0.000462070000  0.017482210000  0.334116020000 -0.723985120000  0.101322180000 -1.078298320000 -4.612882630000 -4.398462980000 -2.038744490000
 -0.000053860000  0.000416060000 -0.009042410000  0.478584690000 -0.165860680000  2.315328560000  3.317546770000  6.565411140000  4.922821980000  2.048766750000
  0.000026350000 -0.000213160000  0.004183490000  0.338293950000 -0.061967440000 -4.303206860000 -2.712442670000 -4.056649010000 -2.687919680000 -1.053497370000
 -0.000006940000  0.000055730000 -0.001088150000  0.012703350000  1.116248740000  2.392976910000  0.824851380000  1.107583370000  0.709953900000  0.275485480000
    4
 -2.8576900000e2 -3.5481800000e1 -4.632800000000 -0.274500000000
* p-type functions
   15    9
       8421.84200000
       1995.00000000
        647.48550000
        246.77950000
        103.96890000
         46.81052000
         21.92703000
         10.53715000
          4.98067800
          2.31982400
          1.03960900
          0.42892100
          0.17156800
          0.06862700
          0.02745100
  0.000364500000 -0.000133410000  0.000044290000 -0.000145000000  0.000116430000 -0.000196570000  0.000271760000 -0.000412540000  0.000341720000
  0.001989820000 -0.000729100000  0.000243490000 -0.000805260000  0.000652460000 -0.001038090000  0.000912700000 -0.000760230000  0.001859210000
  0.009636060000 -0.003559630000  0.001181420000 -0.003863920000  0.003102840000 -0.005351050000  0.008211650000 -0.013568650000  0.009706210000
  0.037208880000 -0.013904890000  0.004662710000 -0.015525070000  0.012694300000 -0.020262880000  0.016757220000 -0.012139910000  0.038241690000
  0.113251960000 -0.043694620000  0.014600800000 -0.048384000000  0.039682660000 -0.071396930000  0.118141530000 -0.210487370000  0.165908510000
  0.253595740000 -0.101741650000  0.034639800000 -0.118208140000  0.099735410000 -0.162407690000  0.114289330000 -0.029364010000  0.299565440000
  0.381409830000 -0.163452900000  0.054942040000 -0.177350530000  0.137758690000 -0.247412240000  0.541136480000 -1.088465370000  0.394719330000
  0.306276830000 -0.111374180000  0.038427480000 -0.130120210000  0.093230380000 -0.002363030000 -0.890518940000  3.229008110000 -2.962097780000
  0.086100100000  0.189385100000 -0.099138490000  0.561747550000 -0.707732470000  1.595958360000 -0.972943730000 -3.545847570000  5.159986870000
  0.003687510000  0.479183050000 -0.199583860000  0.616050730000 -0.090267280000 -1.647268580000  3.089044150000  1.785863330000 -5.684782710000
  0.001462990000  0.401582160000 -0.097996900000 -0.704194040000  1.073276170000 -0.254003720000 -3.265324540000  0.376973630000  4.936028970000
 -0.000268370000  0.098822770000  0.152103070000 -0.594105650000 -0.377561310000  1.622347950000  1.827639510000 -1.886833870000 -3.964897640000
  0.000208670000 -0.001571210000  0.535327330000  0.177501700000 -0.893351270000 -1.123801830000  0.027650920000  2.619105110000  3.194267350000
 -0.000092600000  0.002244360000  0.385328900000  0.354543250000  0.452137890000 -0.248631970000 -1.204054570000 -2.405628170000 -2.241321620000
  0.000028350000 -0.000724200000  0.086635060000  0.168663540000  0.593115390000  0.706025850000  0.935690610000  1.188481710000  0.959096480000
    2
 -3.0239200000e1 -3.025900000000
* d-type functions
   10    8
        237.59280000
         71.08881000
         27.11903000
         11.44826000
          5.13954200
          2.33269400
          1.03403000
          0.43789900
          0.16896300
          0.06758500
  0.000995890000 -0.001111100000  0.000347090000 -0.001714860000  0.003333030000 -0.004725330000  0.012844880000 -0.048929010000
  0.008167470000 -0.008936500000  0.003402210000 -0.014378030000  0.037995470000 -0.056918000000  0.057169290000 -0.249070480000
  0.036639830000 -0.041351680000  0.013110200000 -0.066290860000  0.140905240000 -0.203364340000  0.468821620000 -1.330052990000
  0.110981760000 -0.122854410000  0.047598500000 -0.190878930000  0.530475200000 -0.841702930000  0.448419650000  2.724780760000
  0.229424000000 -0.287716070000  0.087905780000 -0.489720710000  0.269435610000  1.235244360000 -2.184178150000 -2.916314190000
  0.319474400000 -0.293703470000  0.126746320000  0.086527510000 -1.165755330000  0.031387190000  3.179142860000  2.285349520000
  0.318448210000  0.051758290000 -0.126081350000  0.696611970000  0.299224430000 -1.510887130000 -2.979135250000 -1.467724330000
  0.242838530000  0.454826160000  0.016777690000  0.204769490000  0.918614700000  1.888268680000  2.043309060000  0.795480580000
  0.111577370000  0.292529290000 -0.877921050000 -1.071270980000 -1.069722900000 -1.302551610000 -1.072759220000 -0.367788970000
  0.017873270000  0.267990290000  1.363052070000  0.433001530000  0.400598780000  0.464032520000  0.368409960000  0.124431990000
    1
 -0.652200000000
* f-type functions
    6    6
          6.54494700
          2.61797900
          1.04719100
          0.37838600
          0.15135400
          0.06054100
  0.175743640000 -0.353756900000  0.252552950000 -0.675368300000  1.034853390000 -0.494180380000
  0.442066500000 -0.522441090000  0.082937950000  0.194858820000 -1.456023870000  1.015404520000
  0.454894600000  0.372775020000 -0.386702180000  0.671985980000  0.949397070000 -1.374667680000
  0.198315980000  0.527345030000  0.152133320000 -0.621570160000  0.032673080000  1.734950990000
  0.022764440000  0.102199420000 -0.104664280000 -0.411424220000 -0.767837650000 -1.698068900000
  0.007823990000  0.078236110000  0.979970030000  0.593763580000  0.419518390000  0.704245670000
    0
* g-type functions
    4    4
          3.37445600
          1.34978200
          0.53991200
          0.21596500
  0.579236210000 -0.865489440000  0.699225310000 -0.299662000000
  0.439110710000  0.525985840000 -1.220698890000  0.830550270000
  0.198488680000  0.438701310000  0.751703780000 -1.361061040000
  0.029702150000  0.174863590000  0.370071870000  1.222656960000
    0
* h-type functions
    2    2
          4.21800000
          1.68720000
  0.623767520000 -0.987857630000
  0.523006300000  1.044707150000
    0

/Ni.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
NICKEL (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Ni Nickel atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ni 3D(d9s1)  0.000  CASPT2  0.200		       *
*              Ni 3F(d8s2)  0.000  CASPT2  0.200		       *
*              Ni+ 2D(d9s0) 0.000  CASPT2  0.200		       *
*              Ni- 2D(d9s2) 0.000  CASPT2  0.200		       *
*              Ni 3D(d9s1)  0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25, imaginary shift 0.05                          *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(Ni,3F)      3D         IP      EA      *
* MB: 4s3p1d		-1519.04750665     1.099     7.653  -1.854     *
* DZP:5s4p2d1f  	-1519.54265458     0.210     7.330   0.319     *
* TZP:6s5p3d2f1g	-1519.74130664    -0.043     7.446   0.802     *
* QZP:7s6p4d3f2g	-1519.81960271     0.034     7.486   0.912     *
* large:10s9p8d5f4g	-1519.87179719     0.040     7.544   0.955     *
* Primitive 	        -1519.87298379     0.041     7.546   0.955     *
* Expt:  		  		  -0.030     7.594   1.156     *
* Comment: Ni-, d9s2 2D, no spin-orbit correction                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    28.0   5
* s-type functions
   21   10
    5048010.00000000
     755918.10000000
     172026.20000000
      48724.57000000
      15894.89000000
       5737.46800000
       2237.05100000
        927.03020000
        403.34610000
        182.42820000
         84.58917000
         38.42293000
         18.46879000
          8.86819000
          3.91887000
          1.83985300
          0.80466300
          0.16984600
          0.07937000
          0.03470000
          0.01388000
  0.000164880000 -0.000051410000  0.000019250000 -0.000003930000  0.000004820000 -0.000016260000  0.000014250000 -0.000021570000  0.000027650000 -0.000044690000
  0.000474720000 -0.000148170000  0.000055500000 -0.000011330000  0.000013920000 -0.000046900000  0.000041060000 -0.000062440000  0.000082030000 -0.000131720000
  0.001296410000 -0.000405390000  0.000151840000 -0.000031020000  0.000038000000 -0.000128080000  0.000112450000 -0.000169170000  0.000208010000 -0.000339730000
  0.003316250000 -0.001040510000  0.000390070000 -0.000079650000  0.000098050000 -0.000330410000  0.000288200000 -0.000443740000  0.000625690000 -0.000993040000
  0.008484510000 -0.002678680000  0.001004080000 -0.000205170000  0.000250490000 -0.000844840000  0.000746280000 -0.001102920000  0.001186430000 -0.001987010000
  0.021813640000 -0.006969840000  0.002619870000 -0.000535050000  0.000661820000 -0.002229160000  0.001930060000 -0.003042080000  0.004858080000 -0.007635670000
  0.055141270000 -0.018060530000  0.006796460000 -0.001389680000  0.001688210000 -0.005706620000  0.005089930000 -0.007351310000  0.006244180000 -0.010945540000
  0.128486020000 -0.044357010000  0.016842530000 -0.003443510000  0.004287390000 -0.014447380000  0.012404390000 -0.020182660000  0.036876420000 -0.058240670000
  0.251354330000 -0.097025140000  0.037235180000 -0.007633450000  0.009213270000 -0.031333760000  0.028405080000 -0.039949530000  0.020900040000 -0.042375610000
  0.353993320000 -0.171587590000  0.068187370000 -0.014015780000  0.017742500000 -0.060180100000  0.050968440000 -0.090038320000  0.207486230000 -0.340970860000
  0.270872200000 -0.186070880000  0.077249490000 -0.016011660000  0.018637550000 -0.064927690000  0.063356350000 -0.074545980000 -0.115540400000  0.180074850000
  0.065402770000  0.060521390000 -0.027666330000  0.005835790000 -0.004721500000  0.024989170000 -0.042027980000  0.031749870000  0.463504140000 -0.600551000000
 -0.001121670000  0.526218730000 -0.323419490000  0.070361020000 -0.094822620000  0.327292100000 -0.264887240000  0.643292980000 -2.429756490000  5.252167710000
  0.001813550000  0.489163040000 -0.449157780000  0.103022700000 -0.129129970000  0.588308740000 -0.655076580000  0.774549890000  2.357757110000 -1.0419962010e1
 -0.000836990000  0.084519490000  0.169810370000 -0.048770760000  0.088427140000 -1.003898700000  1.522848390000 -3.978610290000  1.510482000000 11.969912320000
  0.000359810000 -0.001921290000  0.724251230000 -0.215274480000  0.355890750000 -0.955299580000  0.027117590000  4.133624490000 -4.865781860000 -9.445062840000
 -0.000139450000  0.001966320000  0.372972980000 -0.220488890000  0.043643860000  1.442502410000 -1.343842720000 -1.108080990000  4.341331580000  4.503750590000
  0.000055060000 -0.000399290000  0.018398000000  0.311192120000 -0.773829300000  0.481491760000  0.668978410000 -2.882248320000 -5.039531180000 -2.821634110000
 -0.000050890000  0.000407960000 -0.007050300000  0.480661460000 -0.485403140000 -0.594284280000  1.662822880000  5.365443880000  6.339898890000  3.004938150000
  0.000024960000 -0.000183140000  0.004985640000  0.349971500000  0.688618980000 -1.004801650000 -3.475996050000 -4.112127610000 -3.880359390000 -1.650053500000
 -0.000006680000  0.000053620000 -0.000879150000  0.015651640000  0.633150280000  1.178164490000  2.012276150000  1.397039120000  1.142241350000  0.457987030000
    4
 -3.0876770000e2 -3.8621800000e1 -5.002900000000 -0.281500000000
* p-type functions
   15    9
       9148.79600000
       2167.17100000
        703.38570000
        268.13420000
        113.00780000
         50.91339000
         23.87740000
         11.48924000
          5.43688400
          2.53383700
          1.13530900
          0.46789100
          0.18715600
          0.07486200
          0.02994500
  0.000376910000 -0.000139190000  0.000047280000 -0.000147910000  0.000120680000 -0.000214270000  0.000324250000 -0.000443980000  0.000261310000
  0.002013920000 -0.000744610000  0.000254970000 -0.000811170000  0.000668320000 -0.001063330000  0.000964620000 -0.001056760000  0.002338560000
  0.009669160000 -0.003604580000  0.001223050000 -0.003812570000  0.003113250000 -0.005757660000  0.009804440000 -0.014097360000  0.006138260000
  0.037218140000 -0.014037180000  0.004827400000 -0.015467440000  0.012876410000 -0.020466510000  0.017271210000 -0.018747710000  0.050789930000
  0.113271800000 -0.044120570000  0.015052860000 -0.047269040000  0.039271140000 -0.075926380000  0.139549860000 -0.213553260000  0.102368290000
  0.253929720000 -0.102914760000  0.035986830000 -0.118276630000  0.101859560000 -0.162926920000  0.110589940000 -0.089747260000  0.441229520000
  0.381777150000 -0.165336090000  0.056590110000 -0.171465580000  0.133423830000 -0.275448850000  0.679382350000 -1.056540500000 -0.138478580000
  0.305450740000 -0.110564090000  0.041160680000 -0.156021020000  0.127294330000  0.045504640000 -1.367923560000  3.563890630000 -1.958453140000
  0.085593990000  0.193756190000 -0.107860460000  0.601096180000 -0.806142190000  1.651327980000 -0.280572730000 -4.450428680000  4.157467550000
  0.003751460000  0.480740140000 -0.207629620000  0.603176900000  0.022660130000 -1.876681730000  2.542550030000  3.060802610000 -5.115510370000
  0.001479340000  0.397704670000 -0.081921850000 -0.736920160000  1.056084670000  0.031497540000 -3.087329310000 -0.851627060000  4.855504280000
 -0.000244340000  0.097211000000  0.157492930000 -0.566398150000 -0.454720990000  1.452681740000  1.952798820000 -0.955809030000 -4.203490960000
  0.000210050000 -0.001191760000  0.523660880000  0.183552060000 -0.836501620000 -1.122639010000 -0.194373180000  2.019587040000  3.566984190000
 -0.000090020000  0.002243810000  0.386764560000  0.354623820000  0.450241600000 -0.185785260000 -1.044210710000 -2.103051980000 -2.578036080000
  0.000027760000 -0.000710440000  0.089855200000  0.159978980000  0.575274720000  0.681674870000  0.884452840000  1.098949020000  1.120296480000
    2
 -3.3083400000e1 -3.302200000000
* d-type functions
   10    8
        258.86670000
         77.49604000
         29.58972000
         12.51527000
          5.62446800
          2.55130300
          1.12806000
          0.47537300
          0.18212800
          0.07285100
  0.001021690000 -0.001201180000  0.001512090000 -0.002518010000  0.003472830000 -0.006309950000  0.013967320000 -0.039993040000
  0.008373240000 -0.009648950000  0.012750070000 -0.027570480000  0.048568440000 -0.054811860000  0.030004710000 -0.151656570000
  0.037665510000 -0.044761720000  0.058426880000 -0.105405540000  0.156095830000 -0.264316920000  0.529105760000 -1.453232000000
  0.113854200000 -0.131918240000  0.169586150000 -0.386056790000  0.759049640000 -0.817395350000 -0.112096040000  2.835257990000
  0.232766680000 -0.311203760000  0.440937520000 -0.416094740000 -0.616643220000  2.041088970000 -1.188167350000 -3.054867650000
  0.319661880000 -0.301074880000 -0.043761860000  0.914644860000 -0.753966350000 -1.881245400000  2.360603490000  2.495675690000
  0.314553670000  0.090419950000 -0.643373930000  0.107109140000  1.362908280000  0.603460220000 -2.821629690000 -1.740583760000
  0.240440930000  0.448738420000 -0.126570710000 -0.734432740000 -0.614451910000  0.683242730000  2.538180190000  1.075490710000
  0.115303410000  0.373705390000  0.457417410000  0.043531710000 -0.490596370000 -1.257794970000 -1.864231550000 -0.602078860000
  0.019661170000  0.110577300000  0.385218990000  0.595515690000  0.711265030000  0.853679630000  0.904864940000  0.249361310000
    1
 -0.691400000000
* f-type functions
    6    6
         14.21560000
          5.63450000
          2.23330000
          0.88520000
          0.35090000
          0.13910000
  0.034498520000 -0.051785740000  0.113014990000 -0.358080970000  0.865087730000 -1.037899010000
  0.243538880000 -0.510702240000  0.754656600000 -0.453035110000 -0.739726550000  1.430130340000
  0.500597510000 -0.312503920000 -0.624366540000  1.195789790000  0.091440520000 -1.452229760000
  0.359398260000  0.506452520000 -0.370586180000 -1.125594100000  0.644455580000  1.442526730000
  0.149989090000  0.390819610000  0.590419350000  0.239010330000 -1.193090550000 -1.297821950000
  0.028802040000  0.122315160000  0.285908360000  0.532004840000  0.999026580000  0.769638030000
    0
* g-type functions
    4    4
          8.03990000
          3.16010000
          1.24210000
          0.48820000
  0.165218480000 -0.427247630000  0.800176990000 -0.874008140000
  0.596692770000 -0.452129220000 -0.447203820000  1.322303670000
  0.386065690000  0.590276480000 -0.462631020000 -1.340666730000
  0.119063660000  0.423631650000  0.844868380000  0.840550380000
    0
* h-type functions
    2    2
          3.95010000
          1.55260000
  0.779484600000 -0.856647300000
  0.346373260000  1.105199710000
    0

/Cu.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
COPPER (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Cu Copper atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cu 2S(d10s1)  0.000  CASPT2  0.200		       *
*              Cu 2D(d9s2)   0.000  CASPT2  0.200		       *
*              Cu+ 1S(d10s0) 0.000  CASPT2  0.200		       *
*              Cu- 1S(d10s2) 0.000  CASPT2  0.200		       *
*              Cu 2D(d9s2)   0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25, imaginary shift 0.05                          *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(Cu,2S)      2D         IP      EA      *
* MB: 4s3p1d		-1653.11843063     0.617      6.629  -0.660    *
* DZP:5s4p2d1f  	-1653.69120222     1.351      7.114   0.636    *
* TZP:6s5p3d2f1g	-1653.92632905     1.502      7.437   0.902    *
* QZP:7s6p4d3f2g	-1654.00741758     1.502      7.514   1.014    *
* large:10s9p8d5f4g	-1654.06048741     1.476      7.542   1.085    *
* Primitive 	        -1654.06174336     1.477      7.542   1.085    *
* Expt:  				   1.490      7.726   1.235    *
* Comment: Cu-, d10s2 1S, no spin-orbit correction                     *
* Polarizability:  (FFPT/CASPT2) 40.69 (CRC:41.2+-10.3 )               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    29.0   5
* s-type functions
   21   10
    9148883.00000000
    1369956.00000000
     311782.60000000
      88318.80000000
      28815.53000000
      10403.46000000
       4057.79100000
       1682.97400000
        733.75430000
        333.26770000
        156.43380000
         74.69721000
         33.32262000
         16.62237000
          8.20826000
          3.60940000
          1.68344900
          0.73375700
          0.11020700
          0.03878600
          0.01551400
  0.000117220000 -0.000036750000  0.000013830000 -0.000002710000  0.000003460000 -0.000014010000  0.000010430000 -0.000017960000  0.000029620000 -0.000051450000
  0.000331550000 -0.000104030000  0.000039140000 -0.000007660000  0.000009790000 -0.000039590000  0.000029480000 -0.000050250000  0.000083300000 -0.000154710000
  0.000882430000 -0.000277330000  0.000104390000 -0.000020470000  0.000026260000 -0.000106120000  0.000078870000 -0.000138240000  0.000226330000 -0.000351080000
  0.002172290000 -0.000684170000  0.000257450000 -0.000050300000  0.000063920000 -0.000259000000  0.000193370000 -0.000318510000  0.000534980000 -0.001201870000
  0.005295470000 -0.001676860000  0.000632030000 -0.000124420000  0.000160870000 -0.000648650000  0.000480210000 -0.000887260000  0.001433190000 -0.001408960000
  0.012966300000 -0.004134600000  0.001557180000 -0.000302690000  0.000380230000 -0.001547700000  0.001163720000 -0.001761020000  0.003029240000 -0.009829200000
  0.031880500000 -0.010351270000  0.003916590000 -0.000776280000  0.001017160000 -0.004083420000  0.003003510000 -0.006025750000  0.009643600000 -0.001571660000
  0.075765690000 -0.025347910000  0.009594760000 -0.001852400000  0.002291520000 -0.009402060000  0.007153310000 -0.009566220000  0.017024960000 -0.082456720000
  0.162446370000 -0.058369470000  0.022388370000 -0.004482700000  0.005974970000 -0.023891170000  0.017490000000 -0.038679270000  0.062284160000  0.038036450000
  0.284359590000 -0.116732840000  0.045286060000 -0.008660240000  0.010446950000 -0.043598320000  0.033997150000 -0.036057850000  0.070043390000 -0.574381000000
  0.341736430000 -0.184668600000  0.074983780000 -0.015447260000  0.021515830000 -0.085888570000  0.063159410000 -0.171952820000  0.290267940000  0.471302910000
  0.209550870000 -0.147008990000  0.061881700000 -0.010898640000  0.010301280000 -0.047348650000  0.040230750000  0.067418100000 -0.125384330000 -1.971902030000
  0.035447510000  0.184832570000 -0.090473270000  0.014678670000 -0.009843240000  0.063825920000 -0.078180800000 -0.175660960000  0.154441120000  8.976541030000
 -0.002439960000  0.567736090000 -0.392884720000  0.091541220000 -0.142926300000  0.593635410000 -0.487340520000  1.871886710000 -4.599013350000 -1.5190291860e1
  0.001469900000  0.379560920000 -0.356649560000  0.063308570000 -0.056127070000  0.415060620000 -0.333469780000 -1.587390810000  9.839697280000 13.656426420000
 -0.000643790000  0.047037550000  0.345547930000 -0.060938790000  0.091356500000 -1.700279420000  2.603020860000 -2.445260260000 -1.1035387790e1 -8.878524080000
  0.000247380000 -0.000727830000  0.706391970000 -0.271485450000  0.458314020000 -0.297999560000 -2.746034690000  5.167118700000  8.062359770000  4.829528980000
 -0.000081180000  0.001029760000  0.253359110000 -0.101389440000 -0.197267400000  1.707194250000  0.719543940000 -3.475342390000 -3.161401720000 -1.553710630000
  0.000016150000 -0.000070200000  0.006587490000  0.712121800000 -1.303101570000 -0.656000530000  1.531982250000  2.037554920000  0.971669100000  0.369414570000
 -0.000012330000  0.000070900000 -0.000442470000  0.346131750000  0.879755680000 -0.319245240000 -3.063147710000 -2.341651310000 -0.860928750000 -0.290289220000
  0.000004520000 -0.000024540000  0.000723380000  0.071987090000  0.573108890000  0.617724560000  2.021007060000  1.216570570000  0.378895480000  0.116536020000
    4
 -3.3269340000e2 -4.1913800000e1 -5.399800000000 -0.290300000000
* p-type functions
   15    9
       9713.25300000
       2300.88900000
        746.77060000
        284.68060000
        119.99990000
         54.07386000
         25.37321000
         12.20962000
          5.75742100
          2.67340200
          1.18683500
          0.48159300
          0.19263700
          0.07705500
          0.03082200
  0.000399870000 -0.000148790000  0.000050530000 -0.000158780000  0.000126790000 -0.000220000000  0.000344220000 -0.000454460000  0.000239910000
  0.002101570000 -0.000782620000  0.000267190000 -0.000853590000  0.000683970000 -0.001048340000  0.000989640000 -0.001193730000  0.002775700000
  0.010010970000 -0.003762290000  0.001277180000 -0.003999190000  0.003202910000 -0.005816120000  0.010240300000 -0.013993630000  0.004536360000
  0.038360390000 -0.014579680000  0.004997600000 -0.016080920000  0.013013510000 -0.019833360000  0.017230920000 -0.021242660000  0.060535280000
  0.116267560000 -0.045710930000  0.015613760000 -0.049248640000  0.040213710000 -0.076389170000  0.144935020000 -0.210405970000  0.076918480000
  0.258998310000 -0.105930130000  0.036897010000 -0.121656790000  0.101501090000 -0.153664800000  0.104014470000 -0.111517860000  0.542928170000
  0.384282260000 -0.168362280000  0.057964690000 -0.177133670000  0.137009540000 -0.284497540000  0.713805540000 -1.008412410000 -0.426183840000
  0.299112100000 -0.103732130000  0.037919660000 -0.144481970000  0.106289720000  0.102063730000 -1.478451040000  3.558884520000 -1.484498050000
  0.080006720000  0.210831550000 -0.117064990000  0.647433110000 -0.833902650000  1.551000610000 -0.110626810000 -4.571041490000  3.622419650000
  0.003194400000  0.489164430000 -0.209122570000  0.547976920000  0.144120020000 -1.845744420000  2.370283850000  3.299132490000 -4.634070760000
  0.001472520000  0.384686380000 -0.058005320000 -0.781803210000  0.983012390000  0.100577140000 -2.971917630000 -1.134882920000  4.503465940000
 -0.000233910000  0.085293380000  0.164307360000 -0.526077780000 -0.529564180000  1.394304530000  1.943480390000 -0.702091810000 -4.054941100000
  0.000207610000 -0.001610450000  0.528854660000  0.224371770000 -0.753039840000 -1.125481460000 -0.256134630000  1.845327130000  3.588561440000
 -0.000089630000  0.002065300000  0.373730160000  0.333924530000  0.442887000000 -0.185713750000 -0.978632610000 -2.006980610000 -2.648911910000
  0.000027830000 -0.000641750000  0.083998660000  0.144463740000  0.575115890000  0.706283950000  0.847701980000  1.060936790000  1.160309710000
    2
 -3.6048500000e1 -3.585000000000
* d-type functions
   10    8
        249.34970000
         74.63837000
         28.37641000
         11.94893000
          5.31764600
          2.36441700
          1.01238600
          0.40677300
          0.14733100
          0.05893200
  0.001345610000 -0.001583590000  0.001911160000 -0.003165690000  0.005435680000 -0.011050660000  0.017664810000 -0.036440050000
  0.010809830000 -0.012811160000  0.017724950000 -0.037107400000  0.055707100000 -0.043537410000  0.021606190000 -0.170789890000
  0.047337930000 -0.056426790000  0.070563810000 -0.125914090000  0.222577710000 -0.422756100000  0.644408310000 -1.307721170000
  0.137725820000 -0.166413930000  0.229061010000 -0.493609520000  0.777074670000 -0.424139390000 -0.661108450000  2.672676160000
  0.262638330000 -0.351060140000  0.439385110000 -0.162516630000 -1.100919960000  1.813618190000 -0.184234200000 -2.956961710000
  0.334704010000 -0.237178900000 -0.267399080000  1.007155860000 -0.047718890000 -2.230325540000  1.204442180000  2.465709340000
  0.310005970000  0.219946410000 -0.625906240000 -0.321921670000  1.081287800000  1.481390550000 -1.863022860000 -1.770587270000
  0.213168190000  0.488413630000  0.122113400000 -0.610726900000 -0.954459300000 -0.276183110000  2.026245000000  1.168354480000
  0.078653650000  0.295371310000  0.536836290000  0.390381400000  0.028786110000 -0.697754780000 -1.888962010000 -0.761787000000
  0.006030960000  0.042955390000  0.197500550000  0.373348930000  0.532856620000  0.778540140000  1.148117590000  0.378574230000
    1
 -0.725100000000
* f-type functions
    6    6
         15.43330000
          6.11720000
          2.42460000
          0.96100000
          0.38090000
          0.15100000
  0.036820630000 -0.062003360000  0.133010120000 -0.382208670000  0.929476250000 -0.968290100000
  0.245914180000 -0.528766690000  0.745919310000 -0.394928280000 -0.864732020000  1.373696340000
  0.501126880000 -0.290783860000 -0.676225450000  1.164601770000  0.240910100000 -1.441371860000
  0.358506480000  0.521241570000 -0.312784430000 -1.160030410000  0.495008170000  1.481985510000
  0.147280620000  0.375322050000  0.603080690000  0.306968910000 -1.077299900000 -1.380966120000
  0.025647480000  0.106597980000  0.260567420000  0.509434870000  0.955671210000  0.847513300000
    0
* g-type functions
    4    4
          8.72860000
          3.43080000
          1.34850000
          0.53000000
  0.169038480000 -0.452444120000  0.810703720000 -0.850582790000
  0.606541850000 -0.423177670000 -0.494898160000  1.310352780000
  0.379798990000  0.611079570000 -0.401216420000 -1.352821570000
  0.103677570000  0.397862630000  0.835667680000  0.864002850000
    0
* h-type functions
    2    2
          4.28850000
          1.68560000
  0.698612740000 -0.923782420000
  0.445143740000  1.069243080000
    0

/Zn.ANO-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
ZINC (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Zn Zinc atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 4s,4p orbitals. 3d correlated in CASPT2                 *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Zn 1S(d10s2)  0.000  CASPT2  0.250		       *
*              Zn 3P(d10sp)  0.000  CASPT2  0.250		       *
*              Zn+ 2S(d10s1) 0.000  CASPT2  0.250		       *
*              Zn 1S(d10s2)  0.010  CASPT2  0.250		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25,                                               *
* Results(eV) Active space: 4s,4p                                      *
* Contraction            CASPT2(Zn,1s)       3P         IP             *
* MB: 4s3p1d		  -1794.25847671    3.560     8.651  	       *
* DZP:5s4p2d1f  	  -1794.66600633    3.871     8.977  	       *
* TZP:6s5p3d2f1g	  -1794.75551234    4.005     9.217  	       *
* QZP:7s6p4d3f2g	  -1794.78521371    4.003     9.276  	       *
* large:10s9p8d5f4g	  -1794.79983697    4.006     9.303  	       *
* Primitive 	          -1794.80061772    4.006     9.304  	       *
* Expt:  		  		    4.054     9.394  	       *
* Polarizability:  (FFPT/CASPT2) 38.43 (Expt. 38.8+-0.81)              *
************************************************************************
Options
OrbitalEnergies
EndOptions
    30.0   5
* s-type functions
   21   10
    5820021.00000000
     871523.40000000
     198335.00000000
      56176.31000000
      18325.82000000
       6614.95500000
       2579.19900000
       1068.84900000
        465.10450000
        210.41300000
         97.61629000
         44.38020000
         21.42308000
         10.30891000
          4.55364500
          2.13282100
          0.92969700
          0.19214700
          0.08759500
          0.03770200
          0.01508100
  0.000181050000 -0.000057070000  0.000021620000 -0.000004560000  0.000008740000 -0.000016040000  0.000019810000 -0.000023660000  0.000039960000 -0.000017260000
  0.000516840000 -0.000163120000  0.000061810000 -0.000013030000  0.000025050000 -0.000045990000  0.000056240000 -0.000068530000  0.000118940000 -0.000049230000
  0.001397640000 -0.000441960000  0.000167480000 -0.000035300000  0.000067500000 -0.000123700000  0.000155190000 -0.000179560000  0.000288680000 -0.000133880000
  0.003526540000 -0.001119200000  0.000424540000 -0.000089470000  0.000173160000 -0.000318590000  0.000377890000 -0.000488370000  0.000920930000 -0.000340020000
  0.008874790000 -0.002834840000  0.001075130000 -0.000226650000  0.000428920000 -0.000783670000  0.001031620000 -0.001085660000  0.001435560000 -0.000848180000
  0.022419340000 -0.007251010000  0.002758550000 -0.000581580000  0.001140860000 -0.002107650000  0.002338840000 -0.003403280000  0.007448100000 -0.002282620000
  0.055872690000 -0.018530080000  0.007055770000 -0.001488070000  0.002772320000 -0.005043660000  0.007142490000 -0.006498310000  0.005178010000 -0.005373700000
  0.129078620000 -0.045139400000  0.017354800000 -0.003664370000  0.007317420000 -0.013591900000  0.013790300000 -0.023344880000  0.059471500000 -0.015354510000
  0.251414930000 -0.098300940000  0.038183070000 -0.008071390000  0.014702720000 -0.026614750000  0.041899150000 -0.030602880000 -0.005256700000 -0.027785970000
  0.353340250000 -0.173379660000  0.069848810000 -0.014842150000  0.030858650000 -0.058095170000  0.047842390000 -0.113174460000  0.362619880000 -0.075302410000
  0.270315460000 -0.186822170000  0.078533470000 -0.016754270000  0.026891480000 -0.047029180000  0.119465490000 -0.010310620000 -0.398291710000 -0.025621020000
  0.065222560000  0.065221560000 -0.030442350000  0.006505440000  0.001558680000 -0.010844360000 -0.135169390000 -0.195502820000  1.663615450000 -0.265611140000
 -0.001234060000  0.531966810000 -0.336333010000  0.076081960000 -0.184642460000  0.369154350000 -0.134014720000  1.099365760000 -6.905215760000  2.320904880000
  0.001797030000  0.483493630000 -0.446464730000  0.105261030000 -0.165737660000  0.361641090000 -1.506529270000  0.569887120000 11.140483080000 -4.411485580000
 -0.000825160000  0.081626070000  0.191859150000 -0.054993550000  0.064809050000 -0.396819660000  3.876174660000 -5.231297730000 -1.0752446580e1  4.937185500000
  0.000351700000 -0.001659340000  0.729840140000 -0.230051970000  0.844761500000 -1.929109130000 -2.765639070000  7.475938370000  7.147555110000 -3.955740930000
 -0.000133820000  0.001872380000  0.356367570000 -0.226815730000 -0.329314970000  2.478656540000 -0.196646510000 -4.972698030000 -2.751382570000  2.091748360000
  0.000050360000 -0.000376820000  0.012281610000  0.388662060000 -1.617523040000 -0.404171490000  3.316438540000  4.135027380000  0.746021760000 -2.518194120000
 -0.000046010000  0.000352320000 -0.006058130000  0.589431940000  0.843078620000 -1.530585860000 -4.990509670000 -4.563155070000  0.220445110000  4.756825280000
  0.000022970000 -0.000172860000  0.002557980000  0.176358490000  0.643001540000  1.585813820000  2.892262710000  2.177471630000 -1.283399250000 -5.186918140000
 -0.000006290000  0.000047580000 -0.000628380000 -0.000711490000  0.053335690000 -0.133732820000 -0.404458930000 -0.244652610000  0.975969440000  2.800646170000
    4
 -3.5752770000e2 -4.5325600000e1 -5.796800000000 -0.298300000000
* p-type functions
   15    9
      10684.58000000
       2530.90300000
        821.48200000
        313.25220000
        132.10940000
         59.58751000
         28.00399000
         13.50425000
          6.40188100
          2.98576900
          1.33690200
          0.54996100
          0.21998400
          0.08799400
          0.03519800
  0.000403820000 -0.000151660000  0.000025390000 -0.000072330000  0.000112860000 -0.000141850000  0.000234060000 -0.000401490000  0.000528180000
  0.002070620000 -0.000778650000  0.000130490000 -0.000371790000  0.000581790000 -0.000805340000  0.001121370000  0.000774810000  0.002792980000
  0.009767570000 -0.003704510000  0.000620450000 -0.001767930000  0.002756990000 -0.003339650000  0.005860620000 -0.014715530000  0.013182810000
  0.037326130000 -0.014323960000  0.002405400000 -0.006854070000  0.010744360000 -0.015179120000  0.020767090000  0.023362350000  0.052022240000
  0.113484080000 -0.045003820000  0.007567820000 -0.021547400000  0.033791480000 -0.039841120000  0.075562250000 -0.210262050000  0.199302960000
  0.254722850000 -0.105205190000  0.017793610000 -0.050970630000  0.078834040000 -0.119909280000  0.134483110000  0.269565700000  0.090854710000
  0.382435390000 -0.168876920000  0.028706360000 -0.083472070000  0.130255030000 -0.153579610000  0.367076680000 -2.086097540000  0.885148630000
  0.303680010000 -0.108783810000  0.018154380000 -0.059860250000  0.116138260000 -0.305025660000  0.066265070000  4.316131640000 -3.553629560000
  0.084559650000  0.201856780000 -0.041358200000  0.149039720000 -0.350047100000  1.200340090000 -2.588187640000 -3.790556440000  5.532121070000
  0.003950590000  0.484095120000 -0.097632760000  0.369231820000 -0.695286980000  0.087683340000  3.996280150000  1.323913940000 -5.789396600000
  0.001557740000  0.392564890000 -0.090916320000  0.072385740000  0.670032070000 -2.037906450000 -2.774504420000  0.847767450000  4.913174610000
 -0.000225990000  0.091059630000  0.020481700000 -0.582545440000  0.938391580000  2.007273370000  0.650884910000 -2.028513530000 -3.935858460000
  0.000193040000 -0.001895120000  0.320058410000 -0.594949920000 -1.124393320000 -0.452394860000  0.918847130000  2.443655040000  3.202890420000
 -0.000085360000  0.002304880000  0.515164290000  0.307612980000 -0.209793260000 -0.844393910000 -1.428010720000 -2.070349550000 -2.259007500000
  0.000026950000 -0.000666140000  0.286080640000  0.548028750000  0.734089870000  0.765723450000  0.817879930000  0.967837020000  0.965020430000
    2
 -3.9135300000e1 -3.875600000000
* d-type functions
   10    8
        305.01150000
         91.40003000
         34.95829000
         14.83697000
          6.68074800
          3.02902600
          1.33483900
          0.55860800
          0.21174300
          0.08469700
  0.001097940000 -0.001470180000  0.001606450000 -0.001759570000  0.002181020000 -0.002255140000  0.007084070000 -0.041826720000
  0.008973170000 -0.012136010000  0.013703740000 -0.015837860000  0.026221050000 -0.037921060000  0.022904000000  0.138905900000
  0.040591530000 -0.055346810000  0.061316540000 -0.068367230000  0.089961550000 -0.101981110000  0.289373620000 -1.947450230000
  0.122201920000 -0.174232420000  0.212927900000 -0.268437960000  0.509251060000 -0.888622660000  0.919762660000  3.079376840000
  0.245834760000 -0.339379850000  0.387032060000 -0.384899550000  0.094669000000  1.284170850000 -2.605839370000 -2.863910280000
  0.331963430000 -0.269503460000 -0.132599090000  0.673174720000 -1.366164800000 -0.207929740000  3.262192950000  2.015749490000
  0.323656950000  0.188042960000 -0.693341200000  0.306357800000  1.340166960000 -1.167636740000 -2.866731020000 -1.190597070000
  0.222009160000  0.534843360000  0.112552370000 -0.860832400000 -0.156428550000  1.814862450000  2.035103600000  0.619718430000
  0.071405380000  0.266449080000  0.541550010000  0.104249550000 -0.908926400000 -1.721792930000 -1.268902230000 -0.299875760000
  0.001600510000  0.017413110000  0.264157320000  0.729869650000  0.883277850000  0.948582230000  0.564895260000  0.114179260000
    1
 -0.760900000000
* f-type functions
    6    6
         16.57440000
          6.56950000
          2.60390000
          1.03210000
          0.40910000
          0.16210000
  0.047172700000 -0.106744870000  0.201930370000 -0.412646540000  0.674610230000 -1.136103690000
  0.217966420000 -0.472366450000  0.645613090000 -0.363635210000 -0.524270500000  1.610217370000
  0.473176710000 -0.351028830000 -0.532482650000  1.145495690000 -0.134264740000 -1.524551450000
  0.411305340000  0.493729170000 -0.451921590000 -1.112756140000  0.838678610000  1.313839390000
  0.145367690000  0.425509960000  0.722497910000  0.289358460000 -1.332981620000 -1.049314810000
  0.012623790000  0.057780850000  0.186565810000  0.518480230000  1.139663490000  0.602923380000
    0
* g-type functions
    4    4
          9.37400000
          3.68440000
          1.44820000
          0.56920000
  0.085466750000 -0.402245010000  0.745721050000 -0.942745170000
  0.454171970000 -0.570323290000 -0.248230110000  1.384111820000
  0.524808190000  0.390525200000 -0.653254210000 -1.286163760000
  0.208421730000  0.497528730000  0.882360230000  0.737843620000
    0
* h-type functions
    2    2
          4.60550000
          1.81020000
  0.504533880000 -1.042535980000
  0.645589590000  0.961587120000
    0

/Ga.ANO-rcc.Roos.20s17p11d5f2g.10s9p7d5f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
GALLIUM (20s,17p,11d,5f,2g) -> [10s,9p,7d,5f,2g]
************************************************************************
* Ga Gallium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3d correlated in CASPT2             *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ga(2P,s2p)  0.000  CASPT2  1/6                          *
*              Ga(4P,sp2)  0.000  CASPT2  1/6                          *
*              Ga+(1S,s2)  0.000  CASPT2  1/6                          *
*              Ga2         0.000  CASPT2  1/2                          *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p7d5f2g                              *
* Results                                                              *
* Contraction          CASPT2(Ga,2P)        IP     4P    EA(with SO)   *
* MB: 4s3p1d          -1942.1417143828    5.229  3.700                 *
* DZP:5s4p2d1f        -1942.5188255761    5.395  4.278                 *
* TZP:6s5p3d2f1g      -1942.6088621150    5.804  4.630                 *
* QZP:7s6p4d3f2g      -1942.6377408706    5.883  4.690                 *
* large:10s9p7d5f2g   -1942.6512054474    5.906  4.716   0.19          *
* Primitive:          -1942.6518151394    5.905  4.712                 *
* Expt.(averaged over J, 0.068 eV subtr.) 5.931  4.712   0.46          *
*                                                                      *
* The Ga dimer 3Pi_u state: CASPT2 results with 4s,4p,4d sigma active  *
* (6/10) with and without counterpoise correction (CP).  Contraction:  *
* 10s9p7d5f2g 3d correlated at the CASPT2 level, no level shift,       *
* Focktype=G1. The D_0 includes spin-orbit coupling (-0.106 eV).       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     2.7559     2.7564       2.6517       2.6554               *
* D_0(eV)     0.879      0.877        1.255        1.246    1.15+-0.02 *
* T_e(3Sigma_g^-)(cm-1)                              355               *
* w_e(cm-1)     160        160          130          128               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    31.0   4
* s-type functions
   20   10
   10355576.50000000
    1266094.91000000
     243126.38200000
      59939.08840000
      17482.84490000
       5759.89390000
       2080.96495000
        806.86780800
        330.10226600
        140.60335800
         60.76380250
         26.07408900
         11.75056180
          5.26088773
          2.27344888
          0.93671031
          0.34803569
          0.14413960
          0.05786674
          0.02314670
 -0.000138370000  0.000040160000  0.000014320000 -0.000005640000  0.000005150000 -0.000012380000  0.000010760000 -0.000013780000  0.000018880000 -0.000032720000
 -0.000482360000  0.000140180000  0.000049960000 -0.000019670000  0.000017980000 -0.000043220000  0.000037610000 -0.000048180000  0.000064950000 -0.000109410000
 -0.001455800000  0.000423890000  0.000151090000 -0.000059510000  0.000054430000 -0.000130620000  0.000113380000 -0.000144820000  0.000204190000 -0.000370330000
 -0.004067270000  0.001190370000  0.000424070000 -0.000167080000  0.000152760000 -0.000367060000  0.000320810000 -0.000412010000  0.000527400000 -0.000791860000
 -0.011178490000  0.003294230000  0.001174290000 -0.000463040000  0.000424760000 -0.001013700000  0.000875590000 -0.001109080000  0.001706880000 -0.003530360000
 -0.030753910000  0.009241940000  0.003289010000 -0.001298840000  0.001190440000 -0.002850850000  0.002518330000 -0.003250930000  0.003724990000 -0.003809470000
 -0.082070050000  0.025503650000  0.009087080000 -0.003600910000  0.003333470000 -0.007822960000  0.006724610000 -0.008358470000  0.014748160000 -0.035508850000
 -0.194206620000  0.065934690000  0.023422940000 -0.009344730000  0.008689550000 -0.020328880000  0.018349150000 -0.023618360000  0.024091190000 -0.006079460000
 -0.351874720000  0.142750640000  0.051039370000 -0.020637660000  0.019750360000 -0.043742780000  0.037779770000 -0.044585050000  0.101884450000 -0.290060100000
 -0.368433230000  0.216272070000  0.078477200000 -0.032268430000  0.031268390000 -0.068948790000  0.066665340000 -0.085895800000  0.048584910000  0.249734790000
 -0.129593190000  0.043417460000  0.018435750000 -0.007407140000  0.007807270000 -0.014884300000  0.004387740000  0.005951060000  0.250979740000 -1.490791020000
  0.012855080000 -0.535548180000 -0.269952920000  0.112918620000 -0.117332980000  0.252521750000 -0.213121990000  0.237521960000 -1.204237600000  6.390988300000
  0.012203330000 -0.577391660000 -0.458968070000  0.187490700000 -0.192007080000  0.569363050000 -0.698192680000  1.193115500000 -0.429890820000 -1.0942042930e1
  0.004895150000 -0.075570440000  0.180870650000 -0.073389550000  0.118757320000 -0.670840430000  1.314285210000 -3.142590220000  4.739016550000 10.908404140000
  0.002351950000  0.040005080000  0.763581080000 -0.367141600000  0.528975240000 -1.365641250000  0.529092840000  2.411808230000 -7.581037500000 -7.901986800000
  0.001322210000  0.017276360000  0.295671470000 -0.301799610000  0.138851440000  1.837280480000 -2.797651490000  0.528210650000  7.449486650000  4.824021040000
  0.000146230000  0.001385410000  0.002425270000  0.253114110000 -1.124100700000  0.639114330000  3.047884320000 -3.744852820000 -6.576548090000 -3.035396160000
  0.001557160000  0.011863170000  0.067202790000  0.702625280000 -0.379428720000 -2.006608130000 -0.919580770000  5.552199820000  5.392553630000  2.012527270000
  0.000636570000  0.004850590000  0.030055620000  0.262696010000  1.050507090000  0.696044460000 -1.664549790000 -4.796484390000 -3.240326170000 -1.029212680000
  0.000048590000  0.000376080000  0.003629290000 -0.004568770000  0.233366920000  0.495867680000  1.598155800000  2.109775930000  1.130228140000  0.321713260000
    4
 -3.8366450000e2 -4.9278500000e1 -6.576400000000 -0.434000000000
* p-type functions
   17    9
      90552.62410000
      14381.93550000
       3644.97187000
       1189.35790000
        452.30388100
        190.17284400
         85.78362660
         40.50517410
         19.74679980
          9.74583729
          4.64962071
          2.15570846
          0.95912780
          0.30563064
          0.11118377
          0.03995928
          0.01598371
  0.000047520000 -0.000018730000  0.000003330000 -0.000007130000  0.000013940000 -0.000013130000  0.000019240000 -0.000021120000  0.000029090000
  0.000268740000 -0.000105990000  0.000018790000 -0.000039490000  0.000077250000 -0.000078200000  0.000102510000 -0.000081850000  0.000170570000
  0.001359430000 -0.000537950000  0.000095790000 -0.000208350000  0.000406980000 -0.000361920000  0.000578110000 -0.000762160000  0.000843290000
  0.006179570000 -0.002453550000  0.000434760000 -0.000904510000  0.001771660000 -0.001862800000  0.002307860000 -0.001432070000  0.003938680000
  0.024075090000 -0.009677150000  0.001728110000 -0.003778340000  0.007381940000 -0.006431540000  0.010654940000 -0.014995500000  0.015763590000
  0.077120900000 -0.031658650000  0.005629920000 -0.011646020000  0.022871510000 -0.024571010000  0.029836900000 -0.016480470000  0.052906470000
  0.190973230000 -0.081662130000  0.014719120000 -0.032456550000  0.063535750000 -0.053648400000  0.094657490000 -0.145740990000  0.141167910000
  0.336213100000 -0.150953520000  0.027093620000 -0.054891300000  0.108169210000 -0.124873830000  0.130845850000 -0.017896280000  0.286534310000
  0.357715440000 -0.165344000000  0.030475830000 -0.075472420000  0.162447820000 -0.131928880000  0.376654810000 -0.786705070000  0.683794230000
  0.169982980000  0.038555170000 -0.012134960000  0.039903380000 -0.083578160000  0.026436610000 -0.660424070000  2.516860380000 -3.702343380000
  0.027739050000  0.385671520000 -0.082849220000  0.198005870000 -0.671387280000  1.257507910000 -1.370551860000 -2.779529960000  5.455824020000
  0.007031390000  0.484357320000 -0.119692250000  0.317939300000 -0.261577410000 -1.330918920000  3.460018560000  1.450349820000 -4.722699790000
  0.002940810000  0.220064470000 -0.042322190000 -0.249511140000  1.381430180000 -0.191860140000 -3.084714420000 -0.111687090000  2.801148950000
  0.000153440000  0.014724610000  0.324973150000 -0.942714340000 -0.510508620000  1.565441350000  1.895279000000 -0.736364840000 -1.642108380000
 -0.000118310000 -0.004332410000  0.593947200000  0.335031420000 -0.671177910000 -1.936100850000 -1.111691700000  1.459123580000  1.526762380000
 -0.000023080000 -0.000357570000  0.230676360000  0.624646480000  0.830753850000  1.063866670000  0.115525140000 -2.097512730000 -1.497465980000
 -0.000004280000 -0.000351080000  0.000072230000  0.001510060000 -0.015982440000  0.096723970000  0.405351400000  1.604186530000  0.967863330000
    3
 -4.2739200000e1 -4.523300000000 -0.213900000000
* d-type functions
   11    7
        330.10226600
        140.60335800
         60.76380250
         26.07408900
         11.75056180
          5.26088773
          2.27344888
          0.93671031
          0.34803569
          0.13921428
          0.05568571
  0.000929690000 -0.001178930000  0.000892000000 -0.001614550000  0.002313510000 -0.002225050000  0.001713590000
  0.003492640000 -0.004386280000  0.003273340000 -0.005301120000  0.005389800000 -0.009921770000 -0.031920290000
  0.019222190000 -0.024602560000  0.018673210000 -0.033452460000  0.046372930000 -0.048363750000  0.006815730000
  0.067849780000 -0.088202970000  0.067086210000 -0.115351210000  0.142510710000 -0.241237030000 -0.544912320000
  0.176710150000 -0.241726450000  0.192540350000 -0.384013890000  0.573386960000 -0.652906720000 -0.127020630000
  0.316117830000 -0.355479670000  0.234203410000 -0.177259010000 -0.438927050000  1.520406460000  1.520881030000
  0.369623780000 -0.047590140000 -0.185478990000  0.857838870000 -0.799018880000 -1.106673150000 -2.230632010000
  0.286137640000  0.459292800000 -0.519978620000 -0.074828250000  1.415283470000  0.047641430000  2.144935880000
  0.103924310000  0.409163560000  0.170268370000 -0.942331810000 -0.936169780000  0.960646380000 -1.927472120000
  0.000568090000  0.133895570000  0.672441810000  0.559354280000 -0.133576240000 -1.526976260000  1.642975240000
  0.002472270000  0.041407930000  0.185701570000  0.320972660000  0.660423510000  1.111501090000 -0.883679670000
    1
 -1.160800000000
* f-type functions
    5    5
          5.70268500
          2.28107400
          0.76360100
          0.30544000
          0.12217600
  0.377941440000 -0.583938450000  0.714563180000 -0.824857280000  0.462153830000
  0.491428530000 -0.048686900000 -0.466771630000  1.223860770000 -0.942641600000
  0.373449340000  0.470963590000 -0.505564510000 -0.791141000000  1.412812440000
  0.005477490000  0.409451190000  0.632361790000 -0.163030670000 -1.715421420000
  0.025147270000  0.128493840000  0.369750720000  0.694582490000  1.157029060000
    0
* g-type functions
    2    2
          0.91632000
          0.36652800
  0.940767650000 -0.775894410000
  0.097862560000  1.215515860000
    0

/Ge.ANO-rcc.Roos.20s17p11d5f2g.10s9p8d5f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
GERMANIUM (20s,17p,11d,5f,2g) -> [10s,9p,8d,5f,2g]
************************************************************************
* Ge Germanium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3d correlated in CASPT2             *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Ge(3P,s2p2)  0.000  CASPT2  1/4                         *
*              Ge(5S,sp3)   0.000  CASPT2  1/4                         *
*              Ge+(2P,s2p)  0.000  CASPT2  1/4                         *
*              Ge2          0.000  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d5f2g                              *
* Results                                                              *
* Contraction           CASPT2(Ge,3P)      IP     4P    EA(with SO)    *
* MB: 4s3p1d           -2096.9995893433  7.311  3.654                  *
* DZP:5s4p2d1f         -2097.3300444192  7.498  4.434                  *
* TZP:6s5p3d2f1g       -2097.4747703501  7.842  4.975                  *
* QZP:7s6p4d3f2g       -2097.5143334800  7.892  5.068                  *
* large:10s9p8d5f2g    -2097.5322057627  7.905  5.100   1.209          *
* Primitive:           -2097.5323608082  7.904  5.098                  *
* Expt.(averaged over J, 0.026 eV added) 7.91   -       1.233          *
*                                                                      *
* The Ge dimer 3Sigma_g- state: CASPT2 results with 4s,4p 4dsigma,4dpi *
* active (8/14) with and without counterpoise correction (CP).         *
* Contraction: 10s9p8d5f2g 3d correlated at the CASPT2 level,          *
* no level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.101 eV).                    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     2.420      2.420        2.361       2.362      2.368      *
* D_0(eV)    2.422      2.420        2.686       2.674       2.71      *
* w_e(cm-1)  275.8      275.7        287.8       287.3      287.9      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    32.0   4
* s-type functions
   20   10
   11970659.30000000
    1480992.24000000
     285238.23300000
      70270.58130000
      20455.67350000
       6723.46206000
       2423.32745000
        937.70800500
        383.17049600
        163.29530900
         71.09510880
         30.50219070
         13.83384050
          6.24702969
          2.73692871
          1.15424248
          0.44057840
          0.18672839
          0.07498664
          0.02999466
  0.000134880000 -0.000042900000  0.000016610000 -0.000004730000  0.000004750000 -0.000012960000  0.000013050000 -0.000014840000  0.000019010000 -0.000035520000
  0.000463240000 -0.000147490000  0.000057100000 -0.000016250000  0.000016340000 -0.000044550000  0.000044960000 -0.000051120000  0.000064390000 -0.000116260000
  0.001388200000 -0.000442770000  0.000171490000 -0.000048810000  0.000049090000 -0.000133760000  0.000134350000 -0.000152470000  0.000201110000 -0.000396080000
  0.003837450000 -0.001229300000  0.000476260000 -0.000135540000  0.000136530000 -0.000371470000  0.000378180000 -0.000429500000  0.000513270000 -0.000808590000
  0.010404580000 -0.003354590000  0.001301300000 -0.000370490000  0.000373360000 -0.001014000000  0.001009810000 -0.001135070000  0.001641600000 -0.003762100000
  0.028246990000 -0.009257790000  0.003596140000 -0.001023710000  0.001036850000 -0.002802210000  0.002918070000 -0.003298030000  0.003506250000 -0.003323330000
  0.074945030000 -0.025297590000  0.009873380000 -0.002814000000  0.002860710000 -0.007667380000  0.007589260000 -0.008267060000  0.013899730000 -0.037998010000
  0.178786020000 -0.065016810000  0.025585190000 -0.007295840000  0.007546110000 -0.019840020000  0.021688110000 -0.023677400000  0.022226990000  0.002263160000
  0.333052090000 -0.141400230000  0.056910590000 -0.016297790000  0.017192990000 -0.043741860000  0.044344180000 -0.043147760000  0.096982860000 -0.318355510000
  0.372001300000 -0.219528400000  0.092239030000 -0.026538540000  0.029194380000 -0.071108260000  0.089556340000 -0.089497860000  0.048085420000  0.326114230000
  0.153014210000 -0.084176970000  0.038344960000 -0.011273060000  0.011801350000 -0.030455920000  0.012600750000 -0.002042180000  0.269524540000 -1.772363110000
  0.005733000000  0.456508490000 -0.268220320000  0.081418540000 -0.090998380000  0.227703260000 -0.207295060000  0.170781030000 -1.089730060000  6.957013140000
  0.002470010000  0.588907790000 -0.525901750000  0.168118080000 -0.190330210000  0.603632450000 -1.016713500000  1.493057790000 -0.775779790000 -1.1596799480e1
 -0.001524370000  0.122859700000  0.067910790000 -0.028915020000  0.068770600000 -0.478409740000  1.707722050000 -3.818745170000  5.196412910000 11.483086050000
  0.000878490000  0.006997300000  0.779314210000 -0.335087240000  0.441862100000 -1.625285760000  0.737644480000  3.561329340000 -8.120155570000 -8.384745790000
 -0.000426310000  0.000759940000  0.385029350000 -0.342674190000  0.289792350000  1.639978950000 -3.707452370000 -0.850800040000  8.080869680000  5.180627000000
  0.000266260000  0.000694810000 -0.002010380000  0.241286550000 -0.919400400000  1.243803680000  4.368277050000 -2.500594240000 -7.335353980000 -3.270225000000
 -0.000222820000 -0.000024460000  0.025993790000  0.721126320000 -0.755734220000 -2.369834770000 -2.275478260000  4.777671330000  6.186458680000  2.148935950000
  0.000001420000  0.000437420000  0.006741720000  0.274774480000  1.150032010000  0.726123440000 -0.581156980000 -4.689110400000 -3.889907620000 -1.092594360000
 -0.000014150000  0.000044370000  0.002107300000  0.002017120000  0.312425220000  0.447900840000  1.053597570000  2.268609240000  1.461083320000  0.350763250000
    4
 -4.1078420000e2 -5.3426300000e1 -7.401700000000 -0.567300000000
* p-type functions
   17    9
     107733.40700000
      16914.37170000
       4228.30428000
       1365.48607000
        515.62963700
        215.74564000
         97.01100050
         45.74065760
         22.29197280
         11.02153480
          5.26978175
          2.46252568
          1.11426208
          0.37505431
          0.14250412
          0.05239273
          0.02095709
  0.000045590000 -0.000017620000  0.000003670000 -0.000007010000  0.000013630000 -0.000013670000  0.000019350000 -0.000023460000  0.000027360000
  0.000252250000 -0.000097550000  0.000020280000 -0.000038110000  0.000073660000 -0.000078670000  0.000100050000 -0.000090990000  0.000171990000
  0.001258060000 -0.000488210000  0.000101960000 -0.000197180000  0.000385090000 -0.000366790000  0.000565500000 -0.000820040000  0.000708160000
  0.005692720000 -0.002215950000  0.000460320000 -0.000857190000  0.001652230000 -0.001831990000  0.002192640000 -0.001537250000  0.004078880000
  0.022294640000 -0.008786770000  0.001839810000 -0.003575450000  0.006997020000 -0.006538260000  0.010471270000 -0.016284450000  0.012956970000
  0.072294550000 -0.029079660000  0.006057470000 -0.011225380000  0.021642590000 -0.024532900000  0.028758310000 -0.018012980000  0.056771700000
  0.182489540000 -0.076518280000  0.016151070000 -0.031619800000  0.062164380000 -0.056772260000  0.096506390000 -0.163732360000  0.116865290000
  0.329838340000 -0.145237740000  0.030477100000 -0.055598320000  0.106599720000 -0.128930780000  0.129744830000 -0.024761670000  0.347118330000
  0.365352610000 -0.167359980000  0.036096510000 -0.078166910000  0.170918600000 -0.152365940000  0.407788390000 -0.904867340000  0.519650410000
  0.184000430000  0.021871960000 -0.009827750000  0.030042680000 -0.073475770000  0.027412220000 -0.687153130000  2.923193430000 -3.431726870000
  0.027903850000  0.373279260000 -0.091966820000  0.205390440000 -0.658440310000  1.300672850000 -1.432455830000 -3.359698040000  5.315757310000
  0.001359570000  0.492709870000 -0.140418350000  0.317771480000 -0.312541340000 -1.286202640000  3.681246800000  1.955327170000 -4.873410120000
  0.000448460000  0.231288580000 -0.051092680000 -0.224032630000  1.379551220000 -0.385807030000 -3.387281380000 -0.364703590000  3.108936850000
 -0.000031680000  0.016486080000  0.343688980000 -0.933638300000 -0.373787420000  1.809183600000  2.117992540000 -0.693177790000 -1.980212790000
 -0.000024380000 -0.003538210000  0.590466430000  0.285401610000 -0.855256620000 -2.045151910000 -1.176397910000  1.474770160000  1.855312470000
 -0.000016620000  0.000329390000  0.216391710000  0.687701990000  0.890446400000  1.012866250000  0.083949450000 -2.055717670000 -1.764383630000
  0.000002250000 -0.000332920000 -0.002655920000  0.010966450000  0.010273370000  0.122084380000  0.415432610000  1.529688210000  1.114890460000
    3
 -4.6521700000e1 -5.204600000000 -0.289700000000
* d-type functions
   11    8
        383.17049600
        163.29530900
         71.09510880
         30.50219070
         13.83384050
          6.24702969
          2.73692871
          1.15424248
          0.44057840
          0.17623136
          0.07049254
  0.000851030000 -0.001020730000  0.000948970000 -0.001406410000  0.002186170000 -0.002502010000  0.001548060000 -0.010838430000
  0.003091550000 -0.003638520000  0.003313150000 -0.004411420000  0.004471890000 -0.006605160000 -0.030599230000  0.099364490000
  0.017556580000 -0.021228150000  0.019798800000 -0.029136290000  0.043549520000 -0.051072940000  0.004455220000 -0.144121740000
  0.063343380000 -0.077269990000  0.071760140000 -0.100960280000  0.128234900000 -0.195534080000 -0.528003700000  1.992821640000
  0.168547840000 -0.218894060000  0.213300220000 -0.352152040000  0.568826980000 -0.724129130000 -0.273207750000 -3.356973890000
  0.312861590000 -0.342935500000  0.287191150000 -0.216059950000 -0.317469720000  1.480981950000  1.785119730000  3.081897960000
  0.374804540000 -0.070946200000 -0.174958470000  0.831879030000 -0.966220680000 -0.904609140000 -2.501949830000 -2.117290790000
  0.288393360000  0.405758860000 -0.610039640000 -0.013368420000  1.463649070000 -0.235255970000  2.322216210000  1.242817670000
  0.097301830000  0.432251430000  0.192980720000 -0.994426160000 -0.828517150000  1.203242700000 -1.948111010000 -0.712843370000
  0.000897400000  0.195895880000  0.654116320000  0.573824480000 -0.261968770000 -1.645248220000  1.548945190000  0.424972670000
  0.002158770000  0.043898090000  0.145012120000  0.366251070000  0.730995970000  1.131161120000 -0.799260120000 -0.176745690000
    1
 -1.591600000000
* f-type functions
    5    5
          6.67303000
          2.66921200
          0.88960000
          0.35584000
          0.14233600
  0.385196940000 -0.486422950000  0.765177010000 -0.834700150000  0.467817760000
  0.501875920000 -0.094041680000 -0.438532120000  1.229171030000 -0.931610910000
  0.352128470000  0.404539140000 -0.602652500000 -0.815144070000  1.380305420000
  0.004884500000  0.502306650000  0.637077120000 -0.125811340000 -1.690536290000
  0.027638320000  0.152748160000  0.308224660000  0.677389880000  1.181712410000
    0
* g-type functions
    2    2
          1.06752000
          0.42700800
  0.866281010000 -0.858261680000
  0.208036130000  1.201572660000
    0

/As.ANO-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
ARSENIC (20s,17p,11d,4f,2g) -> [9s,8p,6d,4f,2g]
************************************************************************
* As Arsenic atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              As(4S,s2p3)  0.000  CASPT2  1/8                         *
*              As(2D,s2p3)  0.000  CASPT2  1/8                         *
*              As+(3P,s2p2) 0.000  CASPT2  1/8                         *
*              As-(3P,s2p4) 0.000  CASPT2  1/8                         *
*              As2          0.000  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(As,4S)      2D     IP      EA           *
* MB: 4s3p1d           -2258.9415788603  1.828  9.834  -1.805          *
* DZP:5s4p2d1f         -2259.0116365432  1.448  9.859   0.289          *
* TZP:6s5p3d2f1g       -2259.0243343426  1.397  9.902   0.512          *
* QZP:7s6p4d3f2g       -2259.0265971489  1.381  9.905   0.547          *
* large:9s8p6d4f2g     -2259.0273394019  1.377  9.904   0.554          *
* Primitive:           -2259.0273683383  1.377  9.904   0.554          *
* Expt. (averaged over J)                1.337  10.03   0.754          *
*                                                                      *
* The As dimer 1Sigma_g+ state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.137      2.137        2.131      2.133         2.103     *
* D_0(eV)   3.045      3.042        3.796      3.774         3.93      *
* w_e(cm-1) 409        409           414       413           430       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    33.0   4
* s-type functions
   20    9
   13607698.30000000
    1701060.33000000
     328358.18500000
      80796.82730000
      23472.32870000
       7698.57727000
       2770.04924000
       1070.81726000
        437.39692900
        186.43206300
         81.44574940
         34.83795220
         15.85458340
          7.21132062
          3.19862418
          1.37632418
          0.53686449
          0.23091682
          0.09282025
          0.03712810
  0.000134090000 -0.000042820000  0.000016630000 -0.000005650000  0.000004080000 -0.000007400000  0.000007740000 -0.000015830000  0.000042780000
  0.000454540000 -0.000145300000  0.000056430000 -0.000019170000  0.000013860000 -0.000025080000  0.000026070000 -0.000053390000  0.000146810000
  0.001354730000 -0.000433850000  0.000168550000 -0.000057280000  0.000041390000 -0.000075010000  0.000079360000 -0.000161470000  0.000423330000
  0.003712760000 -0.001193960000  0.000464010000 -0.000157670000  0.000114260000 -0.000205670000  0.000209040000 -0.000429680000  0.001245150000
  0.009950030000 -0.003220750000  0.001253140000 -0.000425980000  0.000307930000 -0.000558740000  0.000612990000 -0.001225640000  0.002880250000
  0.026684100000 -0.008771890000  0.003417990000 -0.001161770000  0.000848190000 -0.001503950000  0.001447060000 -0.002986780000  0.009746960000
  0.070269690000 -0.023767600000  0.009301320000 -0.003165290000  0.002301910000 -0.004146840000  0.004822450000 -0.009256530000  0.017301820000
  0.168287740000 -0.061011150000  0.024069300000 -0.008196000000  0.006121200000 -0.010408000000  0.009237910000 -0.018398840000  0.069380710000
  0.320355280000 -0.134386700000  0.054128670000 -0.018510130000  0.013893420000 -0.023842710000  0.030432820000 -0.051750950000  0.042396040000
  0.377769930000 -0.216309590000  0.090820210000 -0.031209050000  0.024927430000 -0.037428390000  0.024289380000 -0.040019290000  0.272972870000
  0.173997590000 -0.110317510000  0.049962290000 -0.017485620000  0.012458770000 -0.024667900000  0.066440620000 -0.095496390000 -0.399038000000
  0.010005890000  0.408427760000 -0.235349420000  0.085116900000 -0.065750730000  0.117945000000 -0.242727600000  0.371844730000  0.687179490000
  0.002113580000  0.612525030000 -0.528061740000  0.200602510000 -0.161497140000  0.262882230000 -0.009762230000  0.187897780000 -4.403781150000
 -0.001436720000  0.153378680000 -0.013046130000  0.000472630000  0.020264270000 -0.006583750000 -0.577398480000  0.563348480000  9.385659640000
  0.000911480000  0.008707940000  0.748512580000 -0.373739470000  0.271774760000 -0.754161350000  2.325479630000 -4.257239240000 -1.0301241040e1
 -0.000399290000  0.002119970000  0.426816180000 -0.405756760000  0.607926540000 -0.643149590000 -2.296242410000  7.299339630000  7.480580220000
  0.000264000000  0.000531720000  0.014189280000  0.231413880000 -0.988976040000  3.513249750000 -0.571438040000 -8.106407810000 -4.759268680000
 -0.000270360000  0.000618320000  0.051935010000  0.706127550000 -0.901151060000 -3.305972720000  3.629859420000  7.001512570000  2.963198260000
 -0.000041400000  0.000577110000  0.020004740000  0.304207280000  1.211238710000  0.357992410000 -4.417771570000 -4.296035540000 -1.417158830000
 -0.000034920000  0.000030550000  0.003286600000  0.011595310000  0.324712890000  0.856329510000  2.320539110000  1.574780840000  0.439876700000
    4
 -4.3889310000e2 -5.7770400000e1 -8.273500000000 -0.703100000000
* p-type functions
   17    8
     125521.25100000
      19517.18980000
       4819.49443000
       1541.54569000
        578.25675500
        240.83494200
        107.94928100
         50.80968870
         24.74519390
         12.24524870
          5.87135098
          2.76369541
          1.27006982
          0.45192273
          0.17558728
          0.06531317
          0.02612527
  0.000044400000 -0.000017420000  0.000003800000 -0.000003360000  0.000005000000 -0.000006740000  0.000011890000 -0.000021350000
  0.000240980000 -0.000094610000  0.000020610000 -0.000018270000  0.000026170000 -0.000029870000  0.000054220000 -0.000177600000
  0.001186630000 -0.000467450000  0.000102320000 -0.000090270000  0.000138290000 -0.000209280000  0.000363110000 -0.000321780000
  0.005342560000 -0.002111050000  0.000459380000 -0.000407970000  0.000570790000 -0.000573200000  0.001067940000 -0.004833320000
  0.020994130000 -0.008396070000  0.001842840000 -0.001624150000  0.002520500000 -0.003989210000  0.006900710000 -0.004060080000
  0.068706400000 -0.028028190000  0.006116590000 -0.005435100000  0.007510290000 -0.007036420000  0.013406190000 -0.070590160000
  0.175954820000 -0.074790890000  0.016554810000 -0.014572220000  0.022995190000 -0.038505790000  0.066753040000 -0.019456960000
  0.324133710000 -0.144689730000  0.031820760000 -0.028370200000  0.037348700000 -0.024220490000  0.051743110000 -0.486233070000
  0.368963470000 -0.172098330000  0.038981600000 -0.034034360000  0.061425410000 -0.140455110000  0.232089600000  0.442242200000
  0.194040960000  0.009454880000 -0.007653800000  0.005442840000 -0.030405670000  0.175231620000 -0.310999090000 -1.034562300000
  0.031454400000  0.365686800000 -0.095050620000  0.089092730000 -0.091505120000 -0.123030050000  0.124403470000  3.876508870000
  0.001382700000  0.498551760000 -0.151900040000  0.131377970000 -0.290761190000  0.918362830000 -1.658853670000 -5.406967560000
  0.000498410000  0.236310400000 -0.052374850000  0.077549480000 -0.010057950000 -1.076910330000  3.199561660000  3.716733060000
 -0.000071350000  0.017750460000  0.334690020000 -0.565287050000  1.332934790000 -0.491431340000 -3.173811170000 -1.847899150000
 -0.000023050000 -0.003483290000  0.552766010000 -0.328826790000 -1.108835360000  2.010910960000  2.652213860000  1.089855060000
 -0.000017850000 -0.000137190000  0.250444720000  0.612109380000 -0.506339750000 -2.451042590000 -1.795051670000 -0.572414010000
  0.000001770000 -0.000278660000  0.036808810000  0.509130100000  0.977317200000  1.404791810000  0.781867660000  0.211485970000
    3
 -5.0486800000e1 -5.933400000000 -0.369000000000
* d-type functions
   11    6
        437.39692900
        186.43206300
         81.44574940
         34.83795220
         15.85458340
          7.21132062
          3.19862418
          1.37632418
          0.53686449
          0.21474580
          0.08589832
  0.000794730000 -0.000222070000  0.000277640000 -0.000649140000  0.001498590000 -0.003062050000
  0.002814640000 -0.000828890000  0.000731370000  0.000871310000 -0.004182050000  0.019757190000
  0.016463460000 -0.004632370000  0.005530800000 -0.010841860000  0.023014720000 -0.041298930000
  0.060703340000 -0.017636630000  0.017439190000 -0.002219260000 -0.027766570000  0.225883950000
  0.163697290000 -0.046669900000  0.054677400000 -0.100045590000  0.210063240000 -0.254636210000
  0.310801120000 -0.093335420000  0.096776840000 -0.009429620000 -0.122297500000  1.890887970000
  0.377941390000 -0.106995790000  0.147670720000 -0.429709210000  1.175934580000 -2.846944030000
  0.288012460000 -0.096063000000  0.111743530000  0.451330680000 -2.437003540000  1.865194750000
  0.092890160000  0.389177540000 -1.011661910000  0.854924880000  2.275155140000 -0.920487200000
  0.000465220000  0.600654920000  0.303862080000 -1.753011450000 -1.571975280000  0.462080280000
  0.001889940000  0.169140080000  0.710921530000  1.265170770000  0.697205700000 -0.164233870000
    1
 -2.067400000000
* f-type functions
    4    4
          1.09193200
          0.43677300
          0.17470900
          0.06988300
  0.067951090000 -0.275875700000  0.912446030000 -1.035226460000
  0.621864290000 -0.783184100000 -0.590285200000  1.506706670000
  0.412202360000  0.941412440000 -0.379358300000 -1.555176890000
  0.060824950000  0.173153010000  0.871785200000  1.091447070000
    0
* g-type functions
    2    2
          0.54596600
          0.21838600
  0.709143720000 -0.992052390000
  0.407682010000  1.149281580000
    0

/Se.ANO-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
SELENIUM (20s,17p,11d,4f,2g) -> [9s,8p,6d,4f,2g]
************************************************************************
* Se Selenium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Se(3P,s2p4)  0.000  CASPT2  1/5                         *
*              Se(1D,s2p4)  0.000  CASPT2  1/5                         *
*              Se+(4S,s2p3) 0.000  CASPT2  1/5                         *
*              Se-(2P,s2p5) 0.000  CASPT2  1/5                         *
*              Se2          0.000  CASPT2  1/5                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(Se,3P)      2D     IP      EA           *
* MB: 4s3p1d           -2427.9727446720   1.332  9.31   -0.346         *
* DZP:5s4p2d1f         -2428.0737916524   1.108  9.26    1.583         *
* TZP:6s5p3d2f1g       -2428.0938470003   1.074  9.37    1.836         *
* QZP:7s6p4d3f2g       -2428.0976132064   1.065  9.39    1.871         *
* large:9s8p6d4f2g     -2428.0987466117   1.063  9.39    1.877         *
* Primitive:           -2428.0988196900   1.063  9.39    1.878         *
* Expt. (averaged over J)                 1.070  9.63    2.038         *
*                                                                      *
* The Se dimer 3Sigma_g- state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.205      2.205        2.177      2.180         2.166     *
* D_0(eV)   2.473      2.470        3.468      3.426         3.41      *
* w_e(cm-1) 363        363          387        385           385       *
* An SO contribution of 0.210 eV has been subtracted from D_0.         *
************************************************************************
Options
OrbitalEnergies
EndOptions
    34.0   4
* s-type functions
   20    9
   15378932.60000000
    1954263.97000000
     379640.60000000
      93606.48950000
      27183.31900000
       8900.62483000
       3196.47473000
       1233.77521000
        503.45915900
        214.59877200
         94.09033100
         40.35240840
         18.41021510
          8.39551085
          3.74750995
          1.62931926
          0.64159155
          0.27892038
          0.11201749
          0.04480699
  0.000133400000 -0.000042850000  0.000016890000 -0.000005240000  0.000004860000 -0.000006650000  0.000014250000 -0.000002520000  0.000045730000
  0.000443940000 -0.000142750000  0.000056270000 -0.000017460000  0.000016370000 -0.000020570000  0.000058620000  0.000011610000  0.000172170000
  0.001312750000 -0.000422900000  0.000166760000 -0.000051760000  0.000047310000 -0.000072420000  0.000093280000 -0.000110150000  0.000365760000
  0.003559820000 -0.001151210000  0.000454140000 -0.000140950000  0.000136520000 -0.000124560000  0.000763340000  0.000613540000  0.001901670000
  0.009425290000 -0.003068770000  0.001211800000 -0.000376210000  0.000325920000 -0.000699280000 -0.000537450000 -0.002984500000  0.000463370000
  0.024960590000 -0.008242160000  0.003260030000 -0.001012100000  0.001064480000 -0.000104310000  0.011024930000  0.014305240000  0.023328520000
  0.065211830000 -0.022142710000  0.008791590000 -0.002731750000  0.002114750000 -0.007549190000 -0.021399760000 -0.052944030000 -0.027903750000
  0.156865120000 -0.056743040000  0.022711850000 -0.007062060000  0.009231880000  0.016484490000  0.199225340000  0.314171460000  0.363208640000
  0.305555980000 -0.126813300000  0.051722780000 -0.016136940000  0.009009110000 -0.080021580000 -0.380387930000 -0.761111770000 -0.604855040000
  0.381477190000 -0.211381750000  0.089783420000 -0.028152900000  0.033218570000  0.020969630000  0.451194940000  0.693793720000  1.000170090000
  0.198446670000 -0.137581140000  0.062694150000 -0.019942770000  0.009227740000 -0.105905680000 -0.470468020000 -1.070952760000 -1.247624170000
  0.016758060000  0.347306740000 -0.198469040000  0.065307940000 -0.042509930000  0.254353250000  0.863654060000  2.328736280000  2.350879500000
  0.001508590000  0.637490450000 -0.536534800000  0.186678380000 -0.212236260000  0.065338010000 -1.490087050000 -2.545351900000 -6.824606570000
 -0.001089170000  0.196115170000 -0.106083660000  0.035462710000  0.021363720000  0.223448080000  0.587627370000  3.216277830000 11.509288170000
  0.000666450000  0.007149470000  0.739520250000 -0.341166020000  0.271531650000 -0.851526110000  1.613380350000 -6.296895570000 -1.1523974820e1
 -0.000385670000  0.002072190000  0.506115560000 -0.441486400000  0.711537400000 -0.754905820000 -1.770581580000  8.514540800000  7.933221400000
  0.000232020000 -0.000181690000  0.015727810000  0.220274530000 -1.098170510000  3.690688970000 -1.056232750000 -8.650940020000 -4.783593350000
 -0.000132710000  0.000680400000  0.021114090000  0.730642550000 -0.868800380000 -3.432658790000  3.974963810000  7.073187170000  2.802503630000
  0.000052990000  0.000281880000  0.003165710000  0.307787820000  1.246451380000  0.395486820000 -4.548307100000 -4.120074550000 -1.227660170000
 -0.000009200000  0.000048530000  0.001200380000  0.008537490000  0.285264290000  0.869690440000  2.347998690000  1.465950660000  0.349917180000
    4
 -4.6801860000e2 -6.2332900000e1 -9.213000000000 -0.861500000000
* p-type functions
   17    8
     143787.98700000
      22177.95790000
       5417.05211000
       1717.34277000
        640.16807100
        265.44212100
        118.60916900
         55.72117990
         27.10866990
         13.41560960
          6.44473102
          3.05260072
          1.42246062
          0.53091722
          0.20950282
          0.07859904
          0.03143961
  0.000043870000 -0.000017460000  0.000004160000 -0.000003790000  0.000005550000 -0.000007590000  0.000012140000 -0.000021960000
  0.000234120000 -0.000093230000  0.000022170000 -0.000020250000  0.000028370000 -0.000033640000  0.000057970000 -0.000173870000
  0.001139500000 -0.000455290000  0.000108770000 -0.000098680000  0.000150520000 -0.000228070000  0.000347370000 -0.000335240000
  0.005103600000 -0.002045530000  0.000485910000 -0.000444950000  0.000603820000 -0.000636310000  0.001171910000 -0.004669080000
  0.020097820000 -0.008150420000  0.001952830000 -0.001769020000  0.002747690000 -0.004346990000  0.006516240000 -0.004279130000
  0.066242410000 -0.027394670000  0.006527100000 -0.005985080000  0.007995830000 -0.007924470000  0.015234640000 -0.069049350000
  0.171518410000 -0.073883380000  0.017858300000 -0.016160480000  0.025681210000 -0.042767020000  0.063455580000 -0.024245170000
  0.320414340000 -0.145000390000  0.034843860000 -0.032131410000  0.040325050000 -0.029193780000  0.069734330000 -0.482382570000
  0.371473810000 -0.176004640000  0.043558090000 -0.038834330000  0.072683610000 -0.158318490000  0.203817420000  0.426624570000
  0.200666720000  0.001922380000 -0.006637170000  0.004097690000 -0.040049750000  0.197132700000 -0.252298560000 -1.003380880000
  0.033831310000  0.363042580000 -0.104041190000  0.102705680000 -0.092727270000 -0.127573280000 -0.031058750000  3.924745200000
  0.001369980000  0.502600550000 -0.170544680000  0.147994660000 -0.354700230000  1.066796160000 -1.447455410000 -5.711988270000
  0.000517650000  0.235675520000 -0.052792420000  0.091603240000  0.065920540000 -1.433562940000  3.183409390000  4.177793710000
 -0.000077020000  0.018474380000  0.354045460000 -0.645790080000  1.395604920000 -0.045938800000 -3.400588940000 -2.198584270000
  0.000002340000 -0.002501870000  0.545597640000 -0.304793850000 -1.389239170000  1.657341890000  2.929674250000  1.286750900000
 -0.000015700000  0.000216470000  0.246448820000  0.744369340000 -0.186612850000 -2.313541970000 -2.056904850000 -0.677025520000
  0.000003730000 -0.000240340000  0.028730770000  0.380306330000  0.863621360000  1.437415470000  0.933798840000  0.253324490000
    3
 -5.4655200000e1 -6.725600000000 -0.404700000000
* d-type functions
   11    6
        503.45915900
        214.59877200
         94.09033100
         40.35240840
         18.41021510
          8.39551085
          3.74750995
          1.62931926
          0.64159155
          0.25663662
          0.10265465
  0.000719870000 -0.000200260000  0.000256140000 -0.000733000000  0.001275860000 -0.001528030000
  0.002512230000 -0.000758360000  0.000665620000  0.002315660000 -0.001499640000 -0.014214010000
  0.014939460000 -0.004202670000  0.005128300000 -0.010746810000  0.022113800000 -0.055042930000
  0.056137130000 -0.016529190000  0.016005670000  0.001634060000 -0.036504580000  0.230868240000
  0.155903200000 -0.044495980000  0.052284990000 -0.099532760000  0.206904880000 -0.416975310000
  0.306917470000 -0.093789160000  0.098296300000  0.005201740000 -0.131712120000  2.162799570000
  0.383191790000 -0.108898060000  0.154505570000 -0.474655660000  1.230703510000 -3.049492630000
  0.292799130000 -0.100712370000  0.126797840000  0.501684360000 -2.499456360000  1.977855880000
  0.090520430000  0.387425650000 -1.055421780000  0.801980220000  2.319549890000 -0.972951230000
  0.000446110000  0.609502690000  0.358274490000 -1.722993920000 -1.603275520000  0.488471670000
  0.001768660000  0.161857970000  0.676609510000  1.272551940000  0.721922300000 -0.175525070000
    1
 -2.590800000000
* f-type functions
    4    4
          1.19284000
          0.47713600
          0.19085400
          0.07634160
  0.104064220000 -0.374538040000  1.096923910000 -0.794119190000
  0.674610220000 -0.646694600000 -1.013121540000  1.311094240000
  0.339398130000  1.006895310000  0.113162910000 -1.573804660000
  0.036592080000  0.080457310000  0.599970420000  1.271691230000
    0
* g-type functions
    2    2
          0.59642000
          0.23856700
  0.761469410000 -0.952477330000
  0.345284950000  1.169541380000
    0

/Br.ANO-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
BROMINE (20s,17p,11d,4f,2g) -> [9s,8p,6d,4f,2g]
************************************************************************
* Br Bromine atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Br(2P,s2p5)  0.000  CASPT2  1/6                         *
*              Br+(3P,s2p4) 0.000  CASPT2  1/6                         *
*              Br-(1S,s2p6) 0.000  CASPT2  1/6                         *
*              Br2          0.000  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(Br,2P)      IP      EA                  *
* MB: 4s3p1d           -2604.2998243567  11.78    1.305 	       *
* DZP:5s4p2d1f         -2604.4287252874  11.50    3.068 	       *
* TZP:6s5p3d2f1g       -2604.4565755543  11.60    3.327 	       *
* QZP:7s6p4d3f2g       -2604.4616557137  11.62    3.364 	       *
* large:9s8p6d4f2g     -2604.4631195288  11.62    3.367 	       *
* Primitive:           -2604.4631793686  11.60    3.367 	       *
* Expt.(averaged over J)                 11.87    3.516 	       *
*                                                                      *
* The Br dimer 1Sigma_g+ state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.335      2.335        2.295      2.298        2.281      *
* D_0(eV)   1.178      1.175        1.822      1.798        1.96       *
* w_e(cm-1) 292        292          318        317          325        *
* A SO contribution of 0.282 eV has been subtracted from D_0.          *
************************************************************************
Options
OrbitalEnergies
EndOptions
    35.0   4
* s-type functions
   20    9
   17028964.90000000
    2186438.81000000
     426256.87100000
     105103.67000000
      30487.82130000
       9970.05197000
       3574.64352000
       1376.85529000
        560.73293000
        238.73421800
        104.77314200
         45.06842650
         20.61377810
          9.44445062
          4.25252005
          1.87261996
          0.74603755
          0.32701681
          0.13158082
          0.05263232
 -0.000134620000  0.000045480000  0.000009540000 -0.000009740000  0.000004960000 -0.000008370000  0.000008360000 -0.000014740000  0.000036520000
 -0.000442290000  0.000149560000  0.000031370000 -0.000032020000  0.000016330000 -0.000027510000  0.000027260000 -0.000048110000  0.000122100000
 -0.001300940000  0.000440780000  0.000092420000 -0.000094390000  0.000048080000 -0.000081200000  0.000082260000 -0.000144420000  0.000344750000
 -0.003502610000  0.001191260000  0.000249590000 -0.000255120000  0.000130520000 -0.000218640000  0.000211270000 -0.000374910000  0.001020420000
 -0.009183400000  0.003145370000  0.000658220000 -0.000673930000  0.000342830000 -0.000581100000  0.000616960000 -0.001070570000  0.002226880000
 -0.024054030000  0.008352430000  0.001743350000 -0.001790430000  0.000924380000 -0.001525330000  0.001381510000 -0.002484060000  0.007998430000
 -0.062396510000  0.022281960000  0.004628570000 -0.004783910000  0.002438200000 -0.004135670000  0.004773330000 -0.008106050000  0.012744080000
 -0.150333930000  0.057069460000  0.011741420000 -0.012293360000  0.006496530000 -0.010348500000  0.008624780000 -0.015682210000  0.062707980000
 -0.296591850000  0.128853140000  0.026082490000 -0.028033770000  0.014612250000 -0.024174870000  0.032192690000 -0.052462150000  0.043316760000
 -0.381912260000  0.219867560000  0.043887310000 -0.049190040000  0.027880600000 -0.040052950000  0.025740200000 -0.048795680000  0.342182260000
 -0.212070610000  0.160467070000  0.033674230000 -0.038560520000  0.018971540000 -0.035219460000  0.089753140000 -0.129802290000 -0.376555230000
 -0.023276780000 -0.339037510000 -0.084603440000  0.101963950000 -0.051924560000  0.097891350000 -0.260200980000  0.408066720000  0.601350390000
 -0.008881240000 -0.731659020000 -0.301598870000  0.336587160000 -0.197581540000  0.289693140000  0.029629530000  0.102756960000 -4.585274000000
 -0.001235450000 -0.248958100000 -0.085549180000  0.099824370000 -0.011839270000  0.092596010000 -0.844728600000  1.016721010000  9.839463860000
  0.016474190000  0.121874510000  0.520882670000 -0.586239570000  0.262124280000 -0.795508560000  2.788003900000 -5.115447760000 -1.0822736230e1
  0.012736390000  0.096379410000  0.313214880000 -0.652020650000  0.770190030000 -0.924463990000 -2.639533220000  8.154683630000  7.871933920000
  0.000974450000  0.005631250000  0.104190050000  0.190397210000 -1.075049520000  3.988306840000 -0.435414550000 -8.773534350000 -4.964866550000
  0.002716870000  0.005366450000  0.301492340000  0.676440750000 -0.952614710000 -3.700642410000  3.572257370000  7.410168300000  3.032153720000
  0.000879030000  0.001306100000  0.122785420000  0.288346820000  1.285443840000  0.567354260000 -4.387043490000 -4.468013880000 -1.407793310000
  0.000019290000 -0.000001910000  0.003434900000  0.007737750000  0.283587770000  0.783182660000  2.327149700000  1.649878370000  0.432211970000
    4
 -4.9813830000e2 -6.7088100000e1 -1.0194100000e1 -1.022300000000
* p-type functions
   17    8
     161308.08800000
      24714.52350000
       5979.86815000
       1880.77245000
        697.09867300
        287.86521000
        128.24595400
         60.12998810
         29.21710450
         14.44956180
          6.94849207
          3.30702782
          1.55878661
          0.60857956
          0.24319665
          0.09204012
          0.03681605
  0.000043940000 -0.000018360000  0.000004460000 -0.000004560000  0.000006220000 -0.000008660000  0.000011840000 -0.000022550000
  0.000231150000 -0.000096680000  0.000023410000 -0.000023920000  0.000031020000 -0.000038510000  0.000058720000 -0.000170150000
  0.001113960000 -0.000467400000  0.000113730000 -0.000116320000  0.000166020000 -0.000252210000  0.000318680000 -0.000353480000
  0.004964550000 -0.002089780000  0.000505680000 -0.000516720000  0.000644360000 -0.000722490000  0.001214120000 -0.004498810000
  0.019567350000 -0.008329890000  0.002033740000 -0.002080720000  0.003036380000 -0.004796440000  0.005877630000 -0.004612910000
  0.064795450000 -0.028118310000  0.006831550000 -0.006982180000  0.008549770000 -0.009109260000  0.016183940000 -0.067073700000
  0.168871420000 -0.076254380000  0.018819100000 -0.019279670000  0.028929850000 -0.047843530000  0.057182590000 -0.029767970000
  0.317709960000 -0.150683120000  0.037038170000 -0.037853750000  0.043083430000 -0.035725180000  0.081586490000 -0.472053560000
  0.370760380000 -0.183839270000  0.046604720000 -0.047874320000  0.085534920000 -0.175739940000  0.167113450000  0.402204490000
  0.202770040000 -0.001701800000 -0.007041230000  0.007804270000 -0.057486130000  0.225698830000 -0.185535700000 -0.950373980000
  0.038826150000  0.367824800000 -0.112009160000  0.120688330000 -0.087238050000 -0.129942360000 -0.184971110000  3.934795700000
  0.007384350000  0.506261970000 -0.184985920000  0.190998260000 -0.445898260000  1.239699120000 -1.160006090000 -5.979003810000
  0.003214350000  0.227613660000 -0.045398160000  0.073857980000  0.224075130000 -1.938794960000  3.042781040000  4.633077680000
 -0.000002480000  0.015507420000  0.373970990000 -0.782683980000  1.372163940000  0.660101350000 -3.550316250000 -2.560944020000
 -0.000184980000 -0.005153710000  0.542059770000 -0.167105040000 -1.677725460000  1.058137900000  3.207747270000  1.485903770000
 -0.000065000000 -0.001033630000  0.236995050000  0.808610030000  0.221439590000 -2.018657150000 -2.384959920000 -0.787547770000
 -0.000001290000 -0.000243180000  0.017736570000  0.257591750000  0.705118410000  1.405532550000  1.145468960000  0.299983650000
    3
 -5.8994900000e1 -7.544100000000 -0.457800000000
* d-type functions
   11    6
        560.73293000
        238.73421800
        104.77314200
         45.06842650
         20.61377810
          9.44445062
          4.25252005
          1.87261996
          0.74603755
          0.29841502
          0.11936601
  0.000688650000 -0.000190690000  0.000234350000 -0.000616700000  0.001515260000 -0.003552420000
  0.002404670000 -0.000728660000  0.000665220000  0.001176430000 -0.004735040000  0.020390930000
  0.014331290000 -0.004021110000  0.004715640000 -0.010028970000  0.022830130000 -0.051780800000
  0.054383520000 -0.016047230000  0.016084280000  0.002640920000 -0.034942860000  0.221385550000
  0.153042980000 -0.043568880000  0.049992760000 -0.094230830000  0.211450800000 -0.339366340000
  0.305508480000 -0.093413320000  0.102155840000  0.001821490000 -0.130033770000  2.095204110000
  0.385676720000 -0.108698520000  0.149633910000 -0.456283750000  1.266902500000 -3.078521340000
  0.292193400000 -0.096790230000  0.141479270000  0.445524090000 -2.568279560000  2.047094730000
  0.087148050000  0.372681290000 -1.065415910000  0.868046830000  2.339925050000 -1.012732700000
 -0.000200280000  0.624223200000  0.350473900000 -1.763899440000 -1.568266080000  0.506047360000
  0.001341690000  0.158113110000  0.680667140000  1.288107840000  0.693798340000 -0.182658780000
    1
 -3.158800000000
* f-type functions
    4    4
          1.41731000
          0.56692400
          0.22676900
          0.09070700
  0.092985470000 -0.336959940000  1.100503970000 -0.807264970000
  0.681695700000 -0.690248650000 -0.979413840000  1.310832020000
  0.345863950000  1.034309980000  0.083672400000 -1.556353550000
  0.022061410000  0.073544790000  0.607772410000  1.268727820000
    0
* g-type functions
    2    2
          0.70865500
          0.28346200
  0.726456090000 -0.979447520000
  0.387435840000  1.156265270000
    0

/Kr.ANO-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
KRYPTON (20s,17p,11d,4f,2g) -> [9s,8p,6d,4f,2g]
************************************************************************
* Kr Krypton atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Kr(1S, s2p6)   0.000  CASPT2  1/3                       *
*              Kr+(2P, s2p5)  0.000  CASPT2  1/3                       *
*              Kr(1S, s2p6)   0.010  CASPT2  1/3                       *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results  (4p active, no core correlation)                            *
* Contraction         CASPT2(Kr,1S)      IP                            *
* MB: 4s3p1d         -2788.0405150059  13.614			       *
* DZP:5s4p2d1f       -2788.2021940628  13.862			       *
* TZP:6s5p3d2f1g     -2788.2344853813  13.985			       *
* QZP:7s6p4d3f2g     -2788.2393471326  14.001			       *
* large:9s8p6d4f2g   -2788.2399148438  14.003			       *
* Primitive:         -2788.2415171768  14.003                          *
* Expt.(J-aver)                        14.218                          *
*                                                                      *
* The Ne dimer: CASPT2 results with 4p,5p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    not bound  not bound     4.005      4.032                   *
* De(eV)                            0.0203     0.0179		       *
* D0(eV)                            0.0188     0.0165	   0.0168      *
* w_e(cm-1)                         22.63      21.34                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
    36.0   4
* s-type functions
   20    9
   18535881.30000000
    2419299.99000000
     474949.06500000
     117392.34600000
      34065.44010000
      11133.88530000
       3988.28076000
       1534.67861000
        624.47551300
        265.73525000
        116.70958600
         50.30607100
         23.03608170
         10.58623810
          4.79811394
          2.13354317
          0.85731638
          0.37840447
          0.15238605
          0.06095442
  0.000137360000 -0.000044530000  0.000017930000 -0.000005780000  0.000006630000 -0.000008440000  0.000009580000 -0.000015120000  0.000033730000
  0.000443220000 -0.000143840000  0.000057920000 -0.000018670000  0.000021430000 -0.000027220000  0.000030610000 -0.000048560000  0.000111090000
  0.001295380000 -0.000421210000  0.000169670000 -0.000054680000  0.000062640000 -0.000080160000  0.000092090000 -0.000144350000  0.000310450000
  0.003459140000 -0.001128870000  0.000454930000 -0.000146610000  0.000168820000 -0.000212500000  0.000232790000 -0.000374950000  0.000922530000
  0.008981630000 -0.002951710000  0.001190680000 -0.000383800000  0.000437560000 -0.000568870000  0.000682080000 -0.001044920000  0.001959910000
  0.023270070000 -0.007746700000  0.003130030000 -0.001009150000  0.001170580000 -0.001440270000  0.001467810000 -0.002466840000  0.007251180000
  0.059854700000 -0.020473290000  0.008301990000 -0.002678210000  0.003026720000 -0.004049810000  0.005217870000 -0.007710770000  0.010961010000
  0.144134170000 -0.052186110000  0.021323460000 -0.006887020000  0.008078220000 -0.009626810000  0.008733400000 -0.015819370000  0.059098080000
  0.287686100000 -0.118309950000  0.049188050000 -0.015930640000  0.017778620000 -0.024885380000  0.035358950000 -0.050108890000  0.042698830000
  0.382509570000 -0.204740400000  0.088434770000 -0.028813010000  0.034837930000 -0.038390090000  0.023422540000 -0.057078780000  0.362190790000
  0.227412110000 -0.163801090000  0.075661700000 -0.024940000000  0.024423840000 -0.048152820000  0.109503510000 -0.122474690000 -0.348145550000
  0.027105380000  0.275854520000 -0.157853770000  0.053830650000 -0.051807140000  0.117835600000 -0.295516120000  0.365145610000  0.533068540000
  0.000594230000  0.650361420000 -0.533357260000  0.192938810000 -0.262016860000  0.236834050000  0.092395030000  0.214160920000 -4.599299700000
 -0.000552290000  0.251944920000 -0.214587180000  0.080215470000 -0.014611800000  0.251848300000 -1.102757970000  0.848199590000 10.006506860000
  0.000380680000  0.010309500000  0.696801640000 -0.333577000000  0.297664940000 -1.094544800000  3.438809160000 -4.909176720000 -1.1139525070e1
 -0.000271720000  0.002821060000  0.593057470000 -0.520132090000  1.090742520000 -0.580295300000 -3.683862270000  8.009113360000  8.217263280000
  0.000151530000 -0.000925000000  0.032293160000  0.213084320000 -1.829592910000  4.024694310000  0.973059070000 -8.840801410000 -5.261146250000
 -0.000084030000  0.000428360000  0.005991530000  0.780830950000 -0.375346650000 -4.494176870000  2.223912770000  7.697558920000  3.260418670000
  0.000035800000 -0.000199170000 -0.002477830000  0.295127420000  1.348739290000  1.514503540000 -3.715597530000 -4.854193200000 -1.544286090000
 -0.000009810000  0.000051940000  0.000826380000 -0.000914880000  0.031091980000  0.449259220000  2.246013490000  1.893071840000  0.488086110000
    4
 -5.2926120000e2 -7.2039300000e1 -1.1218700000e1 -1.187200000000
* p-type functions
   17    8
     178109.35500000
      27138.03750000
       6512.31745000
       2033.62917000
        749.82454600
        308.46309300
        137.03144900
         64.11404070
         31.10703820
         15.36623560
          7.39125408
          3.53069722
          1.67810819
          0.68339165
          0.27646656
          0.10554069
          0.04221628
  0.000045010000 -0.000018390000  0.000005110000 -0.000005900000  0.000008080000 -0.000012750000  0.000013510000 -0.000021590000
  0.000233930000 -0.000095660000  0.000026520000 -0.000030400000  0.000038240000 -0.000060390000  0.000093320000 -0.000147500000
  0.001117760000 -0.000458510000  0.000127640000 -0.000148340000  0.000218760000 -0.000346050000  0.000236150000 -0.000385610000
  0.004958220000 -0.002041150000  0.000565530000 -0.000644840000  0.000754800000 -0.001192200000  0.002373530000 -0.003742670000
  0.019545790000 -0.008137950000  0.002272180000 -0.002651190000  0.004056920000 -0.006444840000  0.003372050000 -0.005676560000
  0.064927050000 -0.027578230000  0.007667310000 -0.008728230000  0.009863920000 -0.015670590000  0.035119280000 -0.055748520000
  0.169910620000 -0.075160360000  0.021182340000 -0.024884190000  0.039789380000 -0.064008900000  0.025290890000 -0.046738720000
  0.320663250000 -0.149306280000  0.041940540000 -0.047336520000  0.046233270000 -0.074400150000  0.242233300000 -0.381978000000
  0.373745390000 -0.181633040000  0.052407960000 -0.063577140000  0.130661060000 -0.206108280000 -0.157167470000  0.265581710000
  0.201612360000  0.004060320000 -0.009016930000  0.018262780000 -0.132643520000  0.258154690000  0.452431560000 -0.556213340000
  0.033676310000  0.377392900000 -0.129115220000  0.149275400000 -0.020664190000  0.052457310000 -1.959369280000  3.147092610000
  0.001272870000  0.505845450000 -0.208662060000  0.269655010000 -0.810227410000  1.490889730000  2.396926450000 -5.493484070000
  0.000450570000  0.213687320000 -0.036556110000  0.027613270000  0.939289120000 -3.418712400000 -0.872051600000  5.003868220000
 -0.000071010000  0.016556620000  0.407071960000 -1.070667630000  0.873640110000  3.283623770000 -0.832175990000 -3.467220170000
  0.000015040000  0.000145620000  0.548206650000  0.221686910000 -2.037923500000 -1.863707800000  1.866854140000  2.576939020000
 -0.000015540000  0.000465830000  0.201938310000  0.813270700000  1.211262680000  0.230212470000 -2.347807320000 -1.944365580000
  0.000003840000 -0.000073120000  0.001095890000  0.036217310000  0.127065620000  0.486187460000  1.614438410000  1.052108870000
    3
 -6.3516000000e1 -8.411800000000 -0.523200000000
* d-type functions
   11    6
        624.47551300
        265.73525000
        116.70958600
         50.30607100
         23.03608170
         10.58623810
          4.79811394
          2.13354317
          0.85731638
          0.34292655
          0.13717062
  0.000654090000 -0.000192230000  0.000291420000 -0.000871330000  0.001320070000 -0.005015630000
  0.002280740000 -0.000751110000  0.000414520000  0.002459580000 -0.004679520000  0.020549610000
  0.013638700000 -0.004075860000  0.005525480000 -0.013510850000  0.019191300000 -0.084035530000
  0.052400820000 -0.016654010000  0.013882690000  0.015949230000 -0.039683520000  0.178200710000
  0.149774650000 -0.045407500000  0.058031670000 -0.124754380000  0.175734620000 -0.632116340000
  0.303855430000 -0.100984100000  0.096567330000  0.067733340000 -0.121420600000  2.574421600000
  0.388170190000 -0.118281120000  0.207158470000 -0.697495730000  1.224676100000 -3.410468920000
  0.292982670000 -0.111025400000  0.095982730000  0.965325680000 -2.507905510000  2.214173350000
  0.084030670000  0.443936200000 -1.234332360000  0.198730300000  2.443052780000 -1.081282850000
  0.000352330000  0.612229680000  0.761887790000 -1.328623620000 -1.845391460000  0.537425480000
  0.001666750000  0.095865600000  0.412854390000  1.244234130000  0.950691110000 -0.197364070000
    1
 -3.747800000000
* f-type functions
    4    4
          1.68889200
          0.67555700
          0.27022300
          0.10808900
  0.101187760000 -0.458575070000  1.228700250000 -0.504721600000
  0.759109880000 -0.532851890000 -1.378264100000  0.926781080000
  0.250714540000  1.118959880000  0.679458080000 -1.357244540000
  0.004406980000 -0.099197910000  0.224776420000  1.387294990000
    0
* g-type functions
    2    2
          0.84444600
          0.33777800
  0.778246220000 -0.938821970000
  0.324482680000  1.175484950000
    0

/Rb.ANO-rcc.Veryazov.23s19p11d4f2g.10s10p5d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
RUBIDIUM (23s,19p,11d,4f,2g) -> [10s,10p,5d,4f,2g]
************************************************************************
* Rb Rubidium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s or 5p orbitals. 4p correlated in CASPT2              *
* Basic primitive: Knut Faegri  21s17p10d3f                            *
*                                                                      *
* Augmented: 2s with exponents, remove 4 add 6, 0.4 scale factor       *
*            2p with exponents, remove 3 add 5, 0.4 scale factor       *
*            1d with exponents, remove 2 add 3, 0.4 scale factor       *
*            4f with exponents 4/3 times 3d                            *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Rb(2S)  0.000   CASPT2  1.000                           *
*              Rb(2P)  0.000   CASPT2  1.000                           *
*              Rb+     0.000   CASPT2  1.000                           *
*              Rb2     0.000   CASPT2  3.000                           *
*                                                                      *
* Contraction range: 5s4p1d - 10s10p5d4f2g                             *
* Results(eV)                                                          *
* Contraction      CASPT2(Rb,2S)      IP      2P                       *
* MB:5s4p1d        -2978.8814776780  3.805   1.362                     *
* DZ:6s5p2d        -2978.9945732072  4.032   1.542                     *
* DZP:6s5p3d1f     -2979.0152281973  4.069   1.540                     *
* TZP:7s6p4d2f     -2979.0246387826  4.112   1.568                     *
* QZP:8s7p5d3f     -2979.0275356426  4.126   1.575                     *
* Primitive:       -2979.0288030526  4.129   1.577                     *
* Expt.                              4.176   1.579                     *
*                                                                      *
* The Rb dimer:CASSCF/CASPT2 results with 4s,4p active (2el/8 orb)     *
* with and without counterpoise correction (CP).                       *
* Contraction: 10s9p5d3f                                               *
* 4p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:     CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.  *
* Re(a)         4.478       4.481       4.212      4.218        4.21   *
* D0(ev)        0.397       0.397       0.437      0.435        0.49   *
* dG(1/2)(cm-1)  51.7        51.7        57.3       57.3          58   *
************************************************************************
Options
OrbitalEnergies
EndOptions
    37.0   4
* s-type functions
   23   10
   18260912.10000000
    2377412.40000000
     465676.31900000
     114847.84000000
      33253.50140000
      10843.42800000
       3874.10647000
       1485.96035000
        602.22192900
        254.96086400
        111.05322300
         47.52578210
         21.66164760
          9.88167002
          4.43503659
          1.95393212
          0.77168678
          0.30867471
          0.12346988
          0.04938795
          0.01975518
          0.00790207
          0.00316082
  0.000151210000 -0.000049240000  0.000019990000 -0.000006800000  0.000001410000 -0.000004970000  0.000006020000 -0.000009490000  0.000008030000 -0.000009230000
  0.000488100000 -0.000159110000  0.000064620000 -0.000021990000  0.000004570000 -0.000016060000  0.000019440000 -0.000030410000  0.000025680000 -0.000029630000
  0.001426860000 -0.000466040000  0.000189340000 -0.000064440000  0.000013380000 -0.000047040000  0.000057160000 -0.000090960000  0.000077020000 -0.000088470000
  0.003812840000 -0.001250520000  0.000508260000 -0.000172940000  0.000035900000 -0.000126360000  0.000152320000 -0.000233250000  0.000195800000 -0.000228360000
  0.009910170000 -0.003273120000  0.001331890000 -0.000453540000  0.000094170000 -0.000330940000  0.000404780000 -0.000667700000  0.000567280000 -0.000648900000
  0.025693710000 -0.008612640000  0.003510150000 -0.001194350000  0.000247720000 -0.000874600000  0.001041680000 -0.001506680000  0.001239910000 -0.001495530000
  0.066007720000 -0.022753110000  0.009312770000 -0.003175860000  0.000659150000 -0.002317410000  0.002864620000 -0.005028800000  0.004274150000 -0.004911950000
  0.157679220000 -0.057936250000  0.023901190000 -0.008143200000  0.001685270000 -0.005995260000  0.006995150000 -0.009265090000  0.007208080000 -0.009580460000
  0.307133460000 -0.129338780000  0.054432380000 -0.018662120000  0.003863530000 -0.013671980000  0.017084410000 -0.032915390000  0.027364550000 -0.033125730000
  0.382898390000 -0.215274710000  0.094365400000 -0.032407860000  0.006665170000 -0.024273410000  0.026716890000 -0.026045560000  0.014990630000 -0.032296960000
  0.196089820000 -0.132981820000  0.062761750000 -0.022192250000  0.004624720000 -0.015830560000  0.024404950000 -0.084731990000  0.076400550000 -0.081662160000
  0.015057190000  0.371325000000 -0.224246510000  0.082335120000 -0.017166990000  0.059520910000 -0.086445220000  0.273181630000 -0.244367550000  0.284924440000
  0.001874710000  0.632567920000 -0.562814820000  0.216031350000 -0.045127830000  0.170001480000 -0.170384330000 -0.042469540000  0.098665850000 -0.003998980000
 -0.001357450000  0.178789560000 -0.061187410000  0.026201160000 -0.006112930000  0.002527190000 -0.085551060000  0.879785400000 -0.887056560000  0.886640310000
  0.000795840000  0.005862560000  0.808975560000 -0.458190520000  0.102661870000 -0.318853150000  0.611871840000 -2.980003950000  3.253775830000 -4.001513600000
 -0.000479170000  0.000770930000  0.446476620000 -0.478367540000  0.108627410000 -0.705109660000  0.595680860000  2.808375120000 -4.768371320000  6.450753510000
  0.000257920000  0.000058700000  0.001208700000  0.566842860000 -0.149913620000  1.742524140000 -2.651062570000  0.519274590000  4.407101250000 -7.092585480000
 -0.000130810000  0.000124730000  0.012144210000  0.732233330000 -0.276481240000 -0.382138680000  2.145532260000 -4.038786690000 -2.992557530000  7.271429250000
  0.000095700000  0.000111570000 -0.005550730000  0.058567220000 -0.211762480000 -0.638389110000  0.735927980000  5.315799730000  0.471403520000 -7.126246500000
 -0.000067120000 -0.000161300000  0.003013440000  0.007846630000  0.502499960000 -0.829554610000 -2.313274720000 -3.748735720000  2.524509980000  6.440107700000
  0.000009920000 -0.000184740000 -0.003151060000 -0.013957150000  0.708223770000  0.794551210000  0.934614980000  1.227976840000 -4.015606520000 -4.813570720000
 -0.000019140000 -0.000022440000  0.001143770000  0.004751630000  0.026269300000  0.335308640000  0.490293110000  0.028041150000  2.529942430000  2.189768230000
  0.000004070000  0.000001660000 -0.000290030000 -0.001193790000  0.004963670000 -0.038109590000 -0.051641690000  0.067223240000 -0.205105650000 -0.153392450000
    5
 -5.6166360000e2 -7.7456200000e1 -1.2553400000e1 -1.565700000000 -0.140300000000
* p-type functions
   19   10
     223855.22400000
      33753.94820000
       7967.12130000
       2451.16296000
        894.14300100
        365.10491000
        161.37215600
         75.31060620
         36.49612250
         18.06154230
          8.71901922
          4.19309544
          2.01046624
          0.83548842
          0.33419536
          0.13367814
          0.05347125
          0.02138850
          0.00855540
  0.000040600000 -0.000016800000  0.000005020000 -0.000000850000  0.000006340000 -0.000004610000  0.000009070000 -0.000011280000  0.000007490000 -0.000023570000
  0.000205090000 -0.000084920000  0.000025350000 -0.000004270000  0.000031820000 -0.000022440000  0.000040720000 -0.000051830000  0.000043290000 -0.000159230000
  0.000960140000 -0.000398830000  0.000119290000 -0.000020110000  0.000151770000 -0.000113800000  0.000239800000 -0.000293560000  0.000153890000 -0.000378570000
  0.004215510000 -0.001756260000  0.000524500000 -0.000088280000  0.000654670000 -0.000448930000  0.000751360000 -0.000979170000  0.000992750000 -0.004019490000
  0.016675170000 -0.007023050000  0.002105470000 -0.000355130000  0.002691690000 -0.002053450000  0.004490180000 -0.005466830000  0.002505140000 -0.005042880000
  0.056314880000 -0.024141180000  0.007236440000 -0.001218130000  0.009028380000 -0.006120640000  0.009863070000 -0.013104270000  0.014562390000 -0.061622540000
  0.151962870000 -0.067739380000  0.020480860000 -0.003458740000  0.026436010000 -0.020592550000  0.046842970000 -0.057427310000  0.024054980000 -0.045402100000
  0.300649790000 -0.140705440000  0.042685660000 -0.007187930000  0.053050890000 -0.034551570000  0.047962890000 -0.067000120000  0.098071500000 -0.445177180000
  0.378889900000 -0.187656780000  0.057900720000 -0.009808120000  0.076231510000 -0.065165890000  0.175071100000 -0.202189340000  0.010395880000  0.319433140000
  0.232651860000 -0.037057560000  0.005374000000 -0.000726270000 -0.004580260000  0.029970070000 -0.183335830000  0.226462710000  0.100492110000 -0.866720730000
  0.047206850000  0.334798160000 -0.126653590000  0.021678760000 -0.168796460000  0.087616860000  0.037611860000  0.051146670000 -0.672158640000  3.988834960000
  0.001479560000  0.520173450000 -0.224236810000  0.039033680000 -0.310069850000  0.320349300000 -1.140176000000  1.398906890000  0.293070140000 -6.421053010000
  0.000751240000  0.254177860000 -0.080856410000  0.012719870000 -0.043506770000 -0.203382010000  1.751403150000 -3.304602930000  0.991951690000  5.438252920000
 -0.000166550000  0.024039140000  0.417896630000 -0.085522770000  1.197446940000 -0.883481820000 -0.228041980000  3.543337810000 -2.003314700000 -3.296539910000
  0.000078230000 -0.001090370000  0.580793760000 -0.113307620000 -0.418427410000  1.136451300000 -1.696286590000 -2.745728900000  2.705787160000  2.114799190000
 -0.000043130000  0.000726330000  0.168890400000 -0.071277170000 -0.704654100000  0.170720970000  2.406416620000  1.398321280000 -3.313937080000 -1.488796160000
  0.000023010000 -0.000374360000  0.001299020000  0.217467810000 -0.115502000000 -1.401548840000 -1.455243040000  0.199130920000  3.630560700000  1.064858510000
 -0.000011700000  0.000168560000  0.001492780000  0.676316550000  0.269354970000  0.472256540000 -0.027177300000 -1.191388990000 -3.163039910000 -0.684577880000
  0.000003920000 -0.000060860000 -0.000327050000  0.233379770000  0.159229740000  0.515233910000  0.522159920000  0.906515630000  1.601298540000  0.285687900000
    3
 -6.8482200000e1 -9.578800000000 -0.808100000000
* d-type functions
   11    5
        602.22192900
        254.96086400
        111.05322300
         47.52578210
         21.66164760
          9.88167002
          4.43503659
          1.77401463
          0.79830658
          0.35923796
          0.16165708
  0.000846740000 -0.000275210000  0.000365200000 -0.000448880000  0.000790780000
  0.002843480000 -0.000869800000  0.000251010000  0.000340060000 -0.001827000000
  0.017712300000 -0.005724600000  0.006826570000 -0.007778860000  0.012348080000
  0.064520350000 -0.020092140000  0.012280240000 -0.004673190000 -0.012550770000
  0.181959970000 -0.059315670000  0.068028870000 -0.076403970000  0.126372290000
  0.331156630000 -0.108184940000  0.079906720000 -0.059420720000  0.068760120000
  0.413424630000 -0.143852870000  0.242736590000 -0.345596150000  0.787131330000
  0.244970490000 -0.019510410000 -0.209847470000  0.574389260000 -2.643653930000
  0.014034880000  0.537745190000 -0.827675050000  0.764886090000  3.330211930000
  0.015229090000  0.481391630000  0.422552090000 -2.068191970000 -2.450179750000
 -0.004462730000  0.085464180000  0.708300090000  1.521520310000  0.978205160000
    1
 -4.640200000000
* f-type functions
    4    4
          2.36535225
          0.94614113
          0.37845645
          0.15138258
  0.010937610000 -0.145860370000  0.350533290000 -1.356727440000
  0.669427280000 -0.908067180000  0.219155410000  1.515903440000
  0.425231670000  1.025887730000 -1.044730880000 -1.137532410000
 -0.000911620000  0.154436650000  1.269967030000  0.590177320000
    0
* g-type functions
    2    2
          1.18270000
          0.47310000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Sr.ANO-rcc.Veryazov.23s19p12d4f2g.11s10p7d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
STRONTIUM (23s,19p,12d,4f,2g) -> [11s,10p,7d,4f,2g]
************************************************************************
* Sr Strontium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4p correlated in CASPT2             *
* Basic primitive: 20s16p9d - from  Knut Faegri                        *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d three diffuse first CASPT2 optimized                   *
*            4f (4/3) times basic 3d                                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Sr(1S,s2)  0.000  CASPT2  1/6                           *
*              Sr(3P,sp)  0.000  CASPT2  1/6                           *
*              Sr+(2S,s)  0.000  CASPT2  1/6                           *
*              Sr2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 5s4p1d - 11s10p7d4f2g                             *
* Results(eV)                                                          *
* Contraction      CASPT2(Sr,1S)    IP     3P                          *
*                                                                      *
* MB: 5s4p1d       -7.0602037258   5.34    1.59                        *
* DZP:6s5p2d       -7.2035046037   5.54    1.83                        *
* TZP:7s6p3d1f     -7.2646147495   5.43    1.81                        *
* QZP:8s7p4d2f     -7.2773372264   5.57    1.82                        *
* Primitive:       -7.2820468027   5.58    1.80                        *
* Expt.                            5.69    1.82                        *
*                                                                      *
* The Sr dimer: CASPT2 results with 5s,5p,6s,6p active (2el/16 orb)    *
* with and without counterpoise correction (CP).                       *
* Contraction: 11s10p7d4f                                              *
* 4p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:      CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt. *
* Re(a)          4.859      4.861        4.765      4.772        4.45  *
* De(eV)         0.095      0.095        0.113      0.111        0.13  *
* D0(eV)         0.093      0.092        0.111      0.109              *
* dG(1/2)(cm-1)  35.61      35.56        35.58      35.40              *
* Sr Polarizabilty                                 210.24       186.25 *
* Comment: the primitive basis set gives Re=4.935 A, De=0.0976 eV.     *
*          with only 5s,5p active!                                     *
************************************************************************
Options
OrbitalEnergies
EndOptions
    38.0   4
* s-type functions
   23   11
   19676516.70000000
    2598295.25000000
     512056.65000000
     126561.68500000
      36664.21840000
      11954.49200000
       4270.63915000
       1638.31360000
        664.22750600
        281.46028200
        122.97688900
         52.91646260
         24.20304920
         11.10873880
          5.03492198
          2.24898181
          0.91202465
          0.35950544
          0.16177744
          0.07279984
          0.03275992
          0.01474196
          0.00663388
  0.000154900000 -0.000050230000  0.000022460000 -0.000005070000  0.000001900000 -0.000003150000  0.000007540000 -0.000009290000  0.000008310000 -0.000012880000  0.000003360000
  0.000492080000 -0.000159720000  0.000071440000 -0.000016130000  0.000006030000 -0.000010020000  0.000023970000 -0.000029360000  0.000026120000 -0.000040760000  0.000011320000
  0.001430310000 -0.000465200000  0.000208130000 -0.000047010000  0.000017590000 -0.000029180000  0.000069940000 -0.000086890000  0.000078310000 -0.000120240000  0.000029050000
  0.003793690000 -0.001238830000  0.000554500000 -0.000125260000  0.000046850000 -0.000077730000  0.000185850000 -0.000223630000  0.000196010000 -0.000311770000  0.000102530000
  0.009772590000 -0.003214260000  0.001440440000 -0.000325570000  0.000121790000 -0.000201970000  0.000485620000 -0.000620510000  0.000575080000 -0.000854760000  0.000150290000
  0.025071520000 -0.008363470000  0.003754200000 -0.000848920000  0.000317320000 -0.000525950000  0.001255220000 -0.001437690000  0.001208570000 -0.002026390000  0.000962180000
  0.063820300000 -0.021890080000  0.009868380000 -0.002235480000  0.000836120000 -0.001382940000  0.003351230000 -0.004494710000  0.004381550000 -0.006160950000  0.000481610000
  0.152047140000 -0.055404830000  0.025177020000 -0.005717430000  0.002134070000 -0.003521610000  0.008417700000 -0.008866450000  0.007013780000 -0.012782930000  0.009746480000
  0.298763640000 -0.124196730000  0.057560020000 -0.013160960000  0.004915800000 -0.008055390000  0.019909830000 -0.028428010000  0.030069310000 -0.039055960000  0.000571880000
  0.383045750000 -0.209681380000  0.101158550000 -0.023368860000  0.008691680000 -0.014151110000  0.034123840000 -0.027553860000  0.017076820000 -0.043759840000  0.078558780000
  0.209386450000 -0.145070250000  0.075206700000 -0.017705020000  0.006647580000 -0.010731270000  0.028718630000 -0.069324800000  0.093825480000 -0.090087250000 -0.090121670000
  0.019608610000  0.328295920000 -0.216104520000  0.053374270000 -0.020090910000  0.032329540000 -0.087104860000  0.205315670000 -0.282636700000  0.296573840000  0.185846130000
  0.001088780000  0.627881900000 -0.601019380000  0.157597620000 -0.059118530000  0.099292950000 -0.233271540000  0.047711580000  0.154595280000  0.118806270000 -0.986304370000
 -0.001178230000  0.203828730000 -0.136192110000  0.038292780000 -0.014891490000  0.021630770000 -0.078065070000  0.656473310000 -1.095394050000  0.901690100000  1.847981980000
  0.001892860000  0.029767930000  0.840581300000 -0.339352680000  0.125928280000 -0.212696800000  0.612608210000 -2.246274650000  3.563994960000 -4.693585730000 -1.677458680000
  0.000692940000  0.020887210000  0.571151360000 -0.482921560000  0.164187590000 -0.311967490000  0.920832150000  1.456729460000 -4.653511760000  7.839301800000  0.761936840000
 -0.000576270000 -0.011426480000 -0.073432940000  0.571690250000 -0.200708580000  0.559888910000 -2.960322030000  2.172788460000  3.161364930000 -8.820029030000  0.144764860000
 -0.001326080000 -0.015264070000 -0.098515210000  0.790179780000 -0.415161060000  0.580182480000  1.569640140000 -6.123503640000 -0.122250340000 10.275969970000 -1.250730780000
  0.000132020000  0.000018710000 -0.006790910000 -0.021015270000 -0.145990920000 -0.257831890000  1.965020530000  7.021621820000 -4.072540700000 -1.1334806130e1  3.019586850000
 -0.000107350000 -0.000687950000 -0.001620360000  0.066544250000  0.513687870000 -1.964516900000 -2.669669500000 -3.650089820000  7.627796490000  9.988774810000 -5.383136800000
  0.000236870000  0.001398230000  0.002827920000 -0.045010930000  0.679439850000  1.145782040000  0.493791760000 -0.061709580000 -7.731722710000 -6.780541660000  7.604160830000
 -0.000033470000 -0.000220410000 -0.000553080000  0.018396380000  0.065981540000  0.635309850000  0.571493650000  0.782032970000  3.989799140000  2.809416630000 -7.612380350000
  0.000014050000  0.000089100000  0.000213240000 -0.005180570000  0.003712760000 -0.032203280000 -0.013280070000  0.062422520000 -0.465813540000 -0.316385050000  3.794566160000
    5
 -5.9510600000e2 -8.3094300000e1 -1.3952000000e1 -1.947900000000 -0.181000000000
* p-type functions
   19   10
     265081.88200000
      39690.25410000
       9255.02676000
       2814.46701000
       1017.81651000
        413.04850400
        181.75807100
         84.59643070
         40.92311940
         20.24713390
          9.79934946
          4.73521834
          2.28566816
          0.96998501
          0.43649325
          0.19642196
          0.08838988
          0.03977544
          0.01789894
  0.000038710000 -0.000016200000  0.000005230000 -0.000001450000  0.000004790000 -0.000005810000  0.000008570000 -0.000010620000  0.000010190000 -0.000026760000
  0.000191480000 -0.000080190000  0.000025850000 -0.000007150000  0.000023570000 -0.000028200000  0.000039470000 -0.000047850000  0.000051320000 -0.000163810000
  0.000882830000 -0.000370850000  0.000120060000 -0.000033260000  0.000110710000 -0.000136040000  0.000211070000 -0.000266890000  0.000230710000 -0.000470020000
  0.003842130000 -0.001618450000  0.000521380000 -0.000144110000  0.000473080000 -0.000559110000  0.000741580000 -0.000876930000  0.001052780000 -0.003914990000
  0.015206830000 -0.006473370000  0.002102350000 -0.000582890000  0.001946870000 -0.002413520000  0.003860800000 -0.004950040000  0.004048270000 -0.006908910000
  0.051843900000 -0.022439460000  0.007251170000 -0.002004310000  0.006576450000 -0.007740420000  0.010031160000 -0.011778980000  0.015024920000 -0.060262060000
  0.142426630000 -0.064036480000  0.020988670000 -0.005827510000  0.019594340000 -0.024586940000  0.040688400000 -0.053337480000  0.042668880000 -0.072903680000
  0.289446990000 -0.136510810000  0.044581920000 -0.012326570000  0.040340740000 -0.046875730000  0.056439770000 -0.063695610000  0.095772580000 -0.438008170000
  0.380288860000 -0.190605730000  0.064107780000 -0.017882310000  0.060796380000 -0.079069880000  0.147896840000 -0.199007780000  0.109403470000  0.197789800000
  0.249329270000 -0.057650750000  0.012209820000 -0.003027600000  0.004518060000  0.011397890000 -0.106521500000  0.198997820000 -0.046666270000 -0.547153390000
  0.055688160000  0.312322710000 -0.126667250000  0.035647380000 -0.123713910000  0.140635070000 -0.086866360000  0.049639930000 -0.471364130000  3.698994550000
  0.001764250000  0.526068590000 -0.251169170000  0.072899570000 -0.250033330000  0.352278360000 -0.873148530000  1.378718140000 -0.500682340000 -6.533924250000
  0.000937490000  0.272717710000 -0.090762260000  0.024154000000 -0.064164040000 -0.082607400000  1.234648100000 -3.140238390000  2.621458640000  6.074586470000
 -0.000289940000  0.029481650000  0.400549970000 -0.140342760000  0.877952590000 -1.307412830000  0.671631110000  3.157249450000 -4.532300130000 -4.415718450000
  0.000156670000 -0.001036450000  0.549041360000 -0.206007690000  0.029374740000  1.064171470000 -2.789613510000 -1.593920440000  5.890975880000  3.347596980000
 -0.000107810000  0.001491160000  0.204798570000 -0.103703390000 -0.716845950000  0.862555410000  2.840038920000 -0.869276150000 -6.275650900000 -2.376510360000
  0.000061530000 -0.000629690000  0.010253980000  0.405060700000 -0.541073610000 -1.484551360000 -0.800085990000  2.835669120000  5.616988140000  1.563459860000
 -0.000037090000  0.000355560000  0.003381700000  0.583095550000  0.442348200000  0.006512630000 -1.060029900000 -3.074636280000 -3.867361870000 -0.857416430000
  0.000009010000 -0.000085030000 -0.000687060000  0.177040320000  0.442776440000  0.822204080000  0.999256170000  1.519484190000  1.521258240000  0.287846760000
    3
 -7.3649300000e1 -1.0803300000e1 -1.094900000000
* d-type functions
   12    7
        664.22750600
        281.46028200
        122.97688900
         52.91646260
         24.20304920
         11.10873880
          5.03492198
          2.01396879
          0.80558751
          0.30567500
          0.11598641
          0.04401029
  0.000815290000 -0.000281820000  0.000153940000 -0.000391520000  0.000642440000 -0.000728820000  0.004539890000
  0.002678220000 -0.000810380000  0.000227350000  0.000182060000 -0.001397190000  0.001733040000 -0.017978610000
  0.016880970000 -0.005759210000  0.002974860000 -0.006948000000  0.010456880000 -0.011328970000  0.075261020000
  0.061310100000 -0.019384800000  0.007159530000 -0.006316510000 -0.006730260000  0.011555260000 -0.145914180000
  0.177058730000 -0.060661090000  0.030400830000 -0.067791930000  0.098099810000 -0.112265270000  0.521726050000
  0.324626990000 -0.107448020000  0.042858510000 -0.047942450000 -0.008512760000 -0.052627270000 -2.327496960000
  0.419393430000 -0.157676160000  0.098553060000 -0.276298780000  0.492118870000 -0.698845960000  3.025604800000
  0.249785760000  0.010555110000 -0.050878680000  0.333095350000 -0.961256030000  2.004027660000 -1.957233050000
  0.019400930000  0.685570280000 -0.447207280000  0.696051040000  0.213267840000 -2.294260750000  1.063506250000
  0.006595830000  0.383868360000  0.148510700000 -1.073647960000  0.967664760000  1.932656910000 -0.565575340000
 -0.003106270000  0.008920930000  0.552594230000 -0.033710410000 -1.639339320000 -1.376251890000  0.291049710000
  0.001430690000  0.025748000000  0.453168800000  0.705317270000  1.102992680000  0.624964800000 -0.107098310000
    1
 -5.586400000000
* f-type functions
    4    4
          1.07411667
          0.40756656
          0.15464854
          0.05868038
  0.695732440000 -0.637399120000  0.788577680000 -0.527337840000
  0.407253720000  0.464968870000 -1.104026520000  1.191534320000
  0.006901610000  0.469446950000  0.285521540000 -1.648857080000
  0.022774330000  0.339397750000  0.640218620000  1.124576310000
    0
* g-type functions
    2    2
          1.34260000
          0.50950000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Y.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
YTTRIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,5f,4g,2h]
************************************************************************
* Y Yttrium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Y  2D(d1s2)   0.000  CASPT2   1/5                       *
*              Y  4F(d2s1)   0.000  CASPT2   1/5                       *
*              Y  2P(s2p1)   0.000  CASPT2   1/5                       *
*              Y+ 1S(d0s2)   0.000  CASPT2   1/5                       *
*              Y  2D(d1s2)   0.010  CASPT2   1/5                       *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction           CASPT2(Y,2D)  4F(d2s1) 2P(s2p1)  Y+ 1S(d0s2)   *
* MB: 5s4p2d          -3382.66536158   1.893    1.040	   6.156       *
* DZP:6s5p3d1f        -3382.81748419   1.377    1.198	   5.955       *
* TZP:7s6p4d2f1g      -3382.88638774   1.301    1.322	   6.127       *
* QZP:8s7p5d3f2g      -3382.90352845   1.286    1.345	   6.150       *
* large:10s9p8d5f4g   -3382.91185602   1.286    1.346	   6.149       *
* Primitive:          -3382.91216329   1.323    1.347	   6.151       *
* Expt.(J-averaged)     	       1.359    1.334	   6.178       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    39.0   5
* s-type functions
   21   10
   19108811.40000000
    2510186.68000000
     492939.89600000
     121505.94200000
      35120.89800000
      11429.07750000
       4075.24527000
       1559.75902000
        630.32210400
        265.88171300
        115.18669100
         49.38244350
         22.46276630
         10.26139400
          4.64002651
          2.05880246
          0.76454154
          0.28919913
          0.11567965
          0.04627186
          0.01850874
  0.000171900000 -0.000056450000  0.000023330000 -0.000008580000  0.000002390000 -0.000003930000  0.000009610000 -0.000010040000  0.000014980000 -0.000034200000
  0.000547690000 -0.000180060000  0.000074450000 -0.000027370000  0.000007630000 -0.000012530000  0.000030560000 -0.000031830000  0.000047700000 -0.000111030000
  0.001593430000 -0.000524950000  0.000217110000 -0.000079860000  0.000022260000 -0.000036620000  0.000089790000 -0.000094270000  0.000139840000 -0.000310750000
  0.004232790000 -0.001400940000  0.000579660000 -0.000213050000  0.000059380000 -0.000097340000  0.000235920000 -0.000243390000  0.000369260000 -0.000907430000
  0.010923480000 -0.003641670000  0.001508790000 -0.000555650000  0.000154940000 -0.000255630000  0.000633820000 -0.000676430000  0.000983540000 -0.001971240000
  0.028056040000 -0.009507870000  0.003945620000 -0.001449040000  0.000403780000 -0.000658850000  0.001570310000 -0.001577990000  0.002475960000 -0.006951780000
  0.071289840000 -0.024870450000  0.010370580000 -0.003829870000  0.001068470000 -0.001773440000  0.004487500000 -0.004930780000  0.006927740000 -0.011193560000
  0.168032880000 -0.062804510000  0.026405370000 -0.009699660000  0.002702430000 -0.004380600000  0.010182270000 -0.009817680000  0.016284690000 -0.054770030000
  0.320275970000 -0.138089090000  0.059353710000 -0.022095180000  0.006172440000 -0.010348900000  0.027054390000 -0.031070310000  0.041660140000 -0.044272720000
  0.379614890000 -0.221874010000  0.099533130000 -0.036749320000  0.010240240000 -0.016290790000  0.035045690000 -0.029192060000  0.059348660000 -0.305645930000
  0.173915910000 -0.105170060000  0.050903390000 -0.020298570000  0.005745100000 -0.010972700000  0.040081090000 -0.062590930000  0.051845550000  0.350767950000
  0.008990870000  0.436135910000 -0.278895650000  0.113726180000 -0.032220390000  0.057927520000 -0.183266310000  0.260741480000 -0.300898750000 -0.346533030000
  0.002512930000  0.604922120000 -0.576307810000  0.237563760000 -0.067064580000  0.102046330000 -0.166463380000  0.034290310000 -0.331693220000  3.836898350000
 -0.001716760000  0.136085320000  0.056996780000 -0.013539090000  0.002736870000  0.012795920000 -0.204918670000  0.502049630000 -0.036658810000 -9.173408500000
  0.000965600000  0.005748440000  0.858882020000 -0.611637040000  0.188948380000 -0.379289850000  1.483035460000 -2.585422160000  3.277395140000 10.571612590000
 -0.000508330000 -0.000611390000  0.346578540000 -0.363576770000  0.116712630000 -0.110160680000 -0.722495760000  3.195583740000 -6.008534730000 -7.418039330000
  0.000238240000  0.000451710000 -0.003905170000  0.915681290000 -0.377225200000  0.867329400000 -2.096995470000 -1.134077250000  6.628615250000  4.186256050000
 -0.000137270000 -0.000371990000  0.007180400000  0.478458170000 -0.431666950000  0.171213950000  3.143873200000 -1.999073870000 -6.713179180000 -2.765363760000
  0.000080770000  0.000217240000 -0.003974210000 -0.046561380000  0.345423480000 -1.453277740000 -1.080868900000  4.542837740000  5.822365890000  1.798572660000
 -0.000038470000 -0.000107120000  0.001921150000  0.028844150000  0.768108030000 -0.067734150000 -1.182478140000 -4.483656050000 -3.748333830000 -0.942048220000
  0.000011240000  0.000030530000 -0.000555930000 -0.006394690000  0.181421880000  1.136230550000  1.109823480000  2.017782230000  1.346838510000  0.294795410000
    5
 -6.2949880000e2 -8.8850900000e1 -1.5309800000e1 -2.238200000000 -0.201600000000
* p-type functions
   18    9
     305335.59200000
      45467.88290000
      10495.83310000
       3159.69326000
       1133.86575000
        457.57377500
        200.52803000
         93.08339840
         44.94581710
         22.21981620
         10.77062730
          5.22312257
          2.53657455
          1.09392227
          0.43756890
          0.17502756
          0.07001103
          0.02800441
  0.000037820000 -0.000016010000  0.000005390000 -0.000001470000  0.000003470000 -0.000006160000  0.000009150000 -0.000013100000  0.000023650000
  0.000183880000 -0.000077900000  0.000026230000 -0.000007160000  0.000016850000 -0.000029360000  0.000039580000 -0.000060620000  0.000152930000
  0.000836910000 -0.000355650000  0.000119640000 -0.000032830000  0.000077310000 -0.000140180000  0.000228000000 -0.000308070000  0.000345870000
  0.003613460000 -0.001539830000  0.000519230000 -0.000141420000  0.000332850000 -0.000568850000  0.000684880000 -0.001136570000  0.003794430000
  0.014292110000 -0.006152800000  0.002072950000 -0.000569860000  0.001342740000 -0.002468000000  0.004248090000 -0.005578550000  0.004142490000
  0.049040740000 -0.021455100000  0.007266030000 -0.001977400000  0.004657060000 -0.007890680000  0.008962290000 -0.015653470000  0.059484700000
  0.136410060000 -0.061943410000  0.021033970000 -0.005798260000  0.013703570000 -0.025478610000  0.046101810000 -0.060078750000  0.034180120000
  0.282289110000 -0.134437770000  0.046180210000 -0.012517760000  0.029371960000 -0.049248620000  0.047222630000 -0.095136410000  0.473928520000
  0.380822780000 -0.193037040000  0.066694660000 -0.018542410000  0.043521250000 -0.087118750000  0.192529950000 -0.214055400000 -0.332427310000
  0.259825640000 -0.070275550000  0.019783590000 -0.004640380000  0.011036830000  0.002826280000 -0.173421290000  0.164779820000  1.015113040000
  0.061372590000  0.300328040000 -0.133646110000  0.036150300000 -0.092141740000  0.138483420000  0.072209610000  0.252014820000 -4.363491760000
  0.002024320000  0.530527770000 -0.255558630000  0.075568670000 -0.173958270000  0.397214190000 -1.310846500000  1.428714050000  6.910595940000
  0.000988540000  0.282454830000 -0.122055710000  0.028737840000 -0.094372190000 -0.002987000000  1.892643710000 -3.847839740000 -5.865498750000
 -0.000270750000  0.030080130000  0.475798630000 -0.155152400000  0.659496330000 -1.455301800000 -0.169083720000  4.384093500000  3.432536020000
  0.000117700000 -0.001160500000  0.600128060000 -0.263542140000  0.044163130000  1.239064050000 -1.942047980000 -3.813102920000 -1.942907980000
 -0.000062780000  0.000639370000  0.104166210000  0.105956980000 -0.574134460000  0.607215800000  2.910690920000  2.953693410000  1.142633250000
  0.000029920000 -0.000301590000  0.008564360000  0.544473280000 -0.780921420000 -1.695617310000 -2.334451110000 -1.797894150000 -0.592429200000
 -0.000009210000  0.000089450000 -0.001662910000  0.494923860000  1.155265920000  1.072774920000  0.956696570000  0.646865280000  0.197047140000
    3
 -7.8915500000e1 -1.1984900000e1 -1.306600000000
* d-type functions
   13    8
        630.32210400
        265.88171300
        115.18669100
         49.38244350
         22.46276630
         10.26139400
          4.64002651
          2.05880246
          0.76454154
          0.30581661
          0.12232665
          0.04893066
          0.01957226
  0.001008730000 -0.000209800000  0.000366350000 -0.000360750000  0.000702990000 -0.000410400000  0.001027820000 -0.002313530000
  0.003712680000 -0.000697860000  0.000788410000  0.000075420000 -0.000934600000 -0.000564070000 -0.004123130000  0.013875150000
  0.021224940000 -0.004380480000  0.007300530000 -0.006504760000  0.011982150000 -0.007459550000  0.016396430000 -0.033549040000
  0.078643980000 -0.015402980000  0.020039090000 -0.006469210000  0.000885590000 -0.016346570000 -0.036521830000  0.156974580000
  0.207040160000 -0.043198390000  0.071163710000 -0.065427940000  0.120375820000 -0.093036520000  0.071133790000 -0.078599900000
  0.364715780000 -0.069220130000  0.092455610000 -0.035895640000  0.009554890000 -0.161619790000 -0.498735150000  1.618665190000
  0.383160940000 -0.077489700000  0.184784490000 -0.264920210000  0.559878220000 -0.412834480000  0.472604070000 -2.974979810000
  0.189002630000  0.053544030000 -0.172209990000  0.353623160000 -1.172637030000  1.573477690000  0.243554820000  2.315191350000
  0.023971560000  0.295885660000 -0.717899100000  0.613256300000  0.350979960000 -1.959463520000 -0.938148630000 -1.444601460000
 -0.002548340000  0.382969660000 -0.012016170000 -0.881328120000  0.915736720000  1.677353300000  1.578385000000  1.130564130000
  0.001354530000  0.369834910000  0.405609470000 -0.205291620000 -1.301553090000 -0.760337390000 -2.124953380000 -0.868060340000
 -0.000611510000  0.177885880000  0.356808110000  0.638809380000  0.470151060000 -0.320495650000  2.215338360000  0.610030740000
  0.000210650000  0.018745720000  0.066437680000  0.269281130000  0.383875550000  0.667301900000 -1.371752720000 -0.295517010000
    2
 -6.482200000000 -0.235800000000
* f-type functions
    6    5
          5.95776200
          2.38310500
          0.95324200
          0.38129600
          0.15251800
          0.06100700
  0.010994930000 -0.044192680000  0.136203800000 -0.302312420000  0.252815450000
 -0.102495010000  0.184604040000 -0.520565210000  1.198766540000 -1.145558790000
 -0.541678490000  0.638730620000 -0.327988740000 -0.992932310000  1.583319030000
 -0.367232960000 -0.298735760000  1.056283000000  0.086624220000 -1.752343110000
 -0.208143700000 -0.495151490000 -0.397691620000  0.829002300000  1.635297910000
 -0.084777600000 -0.295757370000 -0.505337260000 -0.873694510000 -0.945608630000
    0
* g-type functions
    4    4
          3.13656200
          1.25462400
          0.50184900
          0.20073900
  0.028587730000 -0.096362140000  0.393805860000 -1.223974230000
  0.703739030000 -0.635990720000  0.401239960000  1.260424400000
  0.349606410000  0.469240170000 -1.180981440000 -0.955123640000
  0.107755310000  0.642058920000  1.007521250000  0.473649190000
    0
* h-type functions
    2    2
          1.56820000
          0.62730000
  0.706011730000 -0.930881470000
  0.431682330000  1.085653370000
    0

/Zr.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
ZIRCONIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,5f,4g,2h]
************************************************************************
* Zr Zirconium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Zr  3F(d2s2)   0.000  CASPT2   1/4                      *
*              Zr  5F(d3s1)   0.000  CASPT2   1/4                      *
*              Zr+ 4F(d2s1)   0.000  CASPT2   1/4                      *
*              Zr  3F(d2s2)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Zr,3F)  5F(d3s1) Zr+ 1S(d2s1) Zr- 4F(d3s2)*
* MB: 5s4p2d          -3595.88282151   1.361	 6.437      -2.263     *
* DZP:6s5p3d1f        -3596.06195671   0.604	 6.536      -0.428     *
* TZP:7s6p4d2f1g      -3596.14301533   0.472	 6.593       0.083     *
* QZP:8s7p5d3f2g      -3596.16291192   0.492	 6.642       0.213     *
* large:10s9p8d5f4g   -3596.17083268   0.483	 6.661       0.397     *
* Primitive:          -3596.17129385   0.484	 6.663       0.410     *
* Expt.(J-averaged)     	       0.587	 6.638       0.426     *
************************************************************************
Options
OrbitalEnergies
EndOptions
    40.0   5
* s-type functions
   21   10
   20176774.10000000
    2675210.82000000
     527283.49900000
     130080.49800000
      37582.18370000
      12217.18040000
       4350.64628000
       1662.83897000
        670.98826900
        282.64291000
        122.36204200
         52.40104620
         23.83240820
         10.90634340
          4.95127823
          2.21453206
          0.84879228
          0.32064112
          0.10658888
          0.04263555
          0.01705422
  0.000178490000 -0.000058850000  0.000024520000 -0.000009260000  0.000002650000 -0.000005310000  0.000010610000 -0.000015080000  0.000011170000 -0.000035310000
  0.000562200000 -0.000185600000  0.000077330000 -0.000029190000  0.000008360000 -0.000016730000  0.000033340000 -0.000047300000  0.000035400000 -0.000113270000
  0.001628930000 -0.000538890000  0.000224610000 -0.000084820000  0.000024290000 -0.000048710000  0.000097640000 -0.000139260000  0.000101760000 -0.000316270000
  0.004304550000 -0.001430720000  0.000596610000 -0.000225120000  0.000064460000 -0.000128770000  0.000254740000 -0.000359330000  0.000276590000 -0.000915100000
  0.011040870000 -0.003696720000  0.001543550000 -0.000583490000  0.000167150000 -0.000336380000  0.000682880000 -0.000984430000  0.000685010000 -0.001992680000
  0.028154410000 -0.009583110000  0.004008250000 -0.001511470000  0.000432690000 -0.000859820000  0.001668210000 -0.002314210000  0.001920460000 -0.006895870000
  0.071085030000 -0.024907450000  0.010467330000 -0.003967390000  0.001137120000 -0.002304450000  0.004789990000 -0.007044220000  0.004474780000 -0.011234040000
  0.167052730000 -0.062679680000  0.026562930000 -0.010021080000  0.002868410000 -0.005656600000  0.010652380000 -0.014404750000  0.013423810000 -0.053699920000
  0.318892720000 -0.137826940000  0.059700370000 -0.022806880000  0.006545730000 -0.013423760000  0.028971670000 -0.043987450000  0.024299300000 -0.044963020000
  0.380158040000 -0.222077970000  0.100419410000 -0.038107990000  0.010911690000 -0.021060850000  0.036146770000 -0.044973470000  0.059565630000 -0.298726900000
  0.176095260000 -0.106830650000  0.052009120000 -0.021196650000  0.006161920000 -0.014653700000  0.045769270000 -0.083870820000 -0.008041740000  0.332425430000
  0.009410620000  0.435232230000 -0.281217090000  0.117749410000 -0.034297420000  0.076395920000 -0.204332220000  0.369343650000 -0.101294350000 -0.312491490000
  0.002482610000  0.605853070000 -0.582746240000  0.248139280000 -0.072117820000  0.132706330000 -0.159875760000  0.099670400000 -0.560908920000  3.799841950000
 -0.001730910000  0.136322140000  0.060099330000 -0.016350270000  0.003656670000  0.016839890000 -0.255452890000  0.583354240000  0.765890990000 -9.241670830000
  0.000988320000  0.005962460000  0.865959790000 -0.644327910000  0.206093040000 -0.522185030000  1.746169750000 -3.920822470000  1.098834390000 10.839238000000
 -0.000524990000 -0.000801970000  0.339783280000 -0.362666090000  0.120478490000 -0.102984950000 -1.126685430000  5.989620110000 -3.231543150000 -7.761984130000
  0.000236940000  0.000497440000 -0.002855070000  0.943669940000 -0.410513000000  1.232037170000 -1.871927850000 -4.829530310000  4.178108290000  4.289218540000
 -0.000113130000 -0.000339090000  0.005625120000  0.459223830000 -0.417728470000 -0.338777050000  3.453229330000  2.391667440000 -4.454309010000 -2.461949460000
  0.000059370000  0.000174590000 -0.002676570000 -0.034276670000  0.544740110000 -1.746068680000 -2.617362090000  0.178767710000  5.111403260000  1.620674700000
 -0.000032770000 -0.000100360000  0.001480310000  0.022453500000  0.694299660000  1.160967130000  0.645414370000 -1.712630230000 -5.018219500000 -1.133635800000
  0.000010030000  0.000030090000 -0.000454750000 -0.006527740000  0.048013460000  0.397060250000  0.481171170000  1.259317000000  2.425687250000  0.439062530000
    5
 -6.6489810000e2 -9.4781600000e1 -1.6684800000e1 -2.506200000000 -0.214100000000
* p-type functions
   18    9
     350423.52300000
      51929.79270000
      11873.98220000
       3539.19157000
       1260.22657000
        505.69424400
        220.69409600
        102.15677000
         49.22887100
         24.31463970
         11.80382490
          5.74239783
          2.80347637
          1.22481722
          0.48992688
          0.19597075
          0.07838830
          0.03135532
  0.000037030000 -0.000015840000  0.000005500000 -0.000002210000  0.000005940000 -0.000005780000  0.000009340000 -0.000012660000  0.000023680000
  0.000177080000 -0.000075800000  0.000026360000 -0.000010560000  0.000028170000 -0.000026100000  0.000039430000 -0.000059840000  0.000147810000
  0.000795780000 -0.000341660000  0.000118680000 -0.000047730000  0.000129400000 -0.000132690000  0.000228520000 -0.000278870000  0.000344450000
  0.003407840000 -0.001467210000  0.000511050000 -0.000204480000  0.000541150000 -0.000473540000  0.000654140000 -0.001142450000  0.003597340000
  0.013461050000 -0.005853210000  0.002035940000 -0.000820060000  0.002237670000 -0.002377880000  0.004265080000 -0.004899480000  0.004084080000
  0.046453490000 -0.020517070000  0.007178040000 -0.002871420000  0.007577260000 -0.006444570000  0.008470100000 -0.016113000000  0.056803990000
  0.130739790000 -0.059887560000  0.020994280000 -0.008476410000  0.023309950000 -0.025548990000  0.047365070000 -0.052884540000  0.034855440000
  0.275295060000 -0.132219970000  0.046937400000 -0.018773500000  0.049221540000 -0.039085940000  0.044843090000 -0.107341180000  0.463922400000
  0.380842750000 -0.194921140000  0.069547020000 -0.028304230000  0.079763290000 -0.100002130000  0.208678260000 -0.179013770000 -0.299725310000
  0.269798070000 -0.082159960000  0.025176390000 -0.009252700000  0.015952890000  0.042074680000 -0.199147950000  0.079055360000  0.993943710000
  0.067229060000  0.287598300000 -0.133920180000  0.055145410000 -0.151391850000  0.058296130000  0.117095190000  0.435685940000 -4.394792620000
  0.002345470000  0.534287060000 -0.266980160000  0.114249380000 -0.336427460000  0.569527490000 -1.500492790000  1.074299760000  7.062156800000
  0.001063160000  0.291839690000 -0.133266340000  0.054051440000 -0.108322750000 -0.465406060000  2.451480380000 -3.486028890000 -6.120883320000
 -0.000310600000  0.032142960000  0.488126670000 -0.285347800000  1.341389340000 -0.982367240000 -1.123000640000  4.218521010000  3.648605240000
  0.000128000000 -0.001028500000  0.598701150000 -0.315301530000 -0.693401690000  1.787803500000 -0.918369870000 -3.878530680000 -2.090513200000
 -0.000070020000  0.000650510000  0.100876240000  0.285561050000 -0.853387460000 -0.940289150000  2.318447720000  3.255355150000  1.276050110000
  0.000032710000 -0.000292330000  0.008449060000  0.714216520000  0.535055690000 -0.757479600000 -2.471089620000 -2.205538120000 -0.699349520000
 -0.000010290000  0.000087700000 -0.001848390000  0.182590810000  0.364493440000  1.148584600000  1.322122550000  0.899486100000  0.248233870000
    3
 -8.4332700000e1 -1.3172700000e1 -1.496000000000
* d-type functions
   13    8
        670.98826900
        282.64291000
        122.36204200
         52.40104620
         23.83240820
         10.90634340
          4.95127823
          2.21453206
          0.84879228
          0.33951691
          0.13580676
          0.05432270
          0.02172908
  0.001027340000 -0.000246990000  0.000343550000 -0.000433620000  0.000743050000 -0.000420180000  0.000784200000 -0.000054030000
  0.003782140000 -0.000846470000  0.000818770000 -0.000073820000 -0.000552670000 -0.002829500000 -0.009511290000  0.012110150000
  0.021645210000 -0.005185730000  0.006939610000 -0.007959590000  0.013022740000 -0.009738070000  0.007172390000  0.009256300000
  0.080592080000 -0.018656160000  0.020325540000 -0.010253020000  0.007438020000 -0.053538160000 -0.128554150000  0.190283550000
  0.211507420000 -0.051471460000  0.068204780000 -0.077388760000  0.129699200000 -0.111709800000  0.023623540000  0.134532840000
  0.369977050000 -0.083144890000  0.089045900000 -0.049400370000  0.038787570000 -0.282475310000 -0.780284350000  0.927080820000
  0.381048050000 -0.085877340000  0.153997990000 -0.310645780000  0.566101010000 -0.038155200000  1.429560450000 -2.323673510000
  0.176981220000  0.071282390000 -0.165567020000  0.444285340000 -1.415592850000  1.265596710000 -0.916145110000  2.172836030000
  0.020470370000  0.345363800000 -0.629854490000  0.706703770000  0.851135830000 -1.962156050000  0.172980790000 -1.635173710000
 -0.001541870000  0.433754740000 -0.036990680000 -1.152754150000  0.454480370000  2.078186510000  0.421482070000  1.492357440000
  0.000893940000  0.317533170000  0.522161390000  0.094628990000 -1.292807770000 -1.620565140000 -1.094302380000 -1.425100010000
 -0.000377890000  0.092771620000  0.367947250000  0.640958720000  0.907740550000  0.600046890000  1.651198160000  1.304643920000
  0.000130060000  0.003873110000  0.028372460000  0.054302670000  0.076961670000  0.280773740000 -1.365395110000 -0.825209090000
    2
 -7.388800000000 -0.318000000000
* f-type functions
    6    5
          5.75288700
          2.30115500
          0.92046200
          0.36818400
          0.14727400
          0.05890900
  0.005377520000 -0.062286370000  0.175487200000 -0.246772960000  0.049175300000
 -0.132791920000  0.308948590000 -0.793192240000  1.303477650000 -0.595505490000
 -0.501697890000  0.625837920000  0.085773870000 -1.543849100000  1.060565470000
 -0.405166360000 -0.430935540000  0.901997960000  0.994510990000 -1.480338770000
 -0.203209020000 -0.479695910000 -0.704043680000 -0.027168390000  1.734477710000
 -0.042212120000 -0.157056950000 -0.275700030000 -0.559614830000 -1.258666980000
    0
* g-type functions
    4    4
          3.09288200
          1.23715300
          0.49486100
          0.19794400
  0.060655800000 -0.166266190000  0.565140970000 -1.145684670000
  0.647081700000 -0.678931380000  0.111949330000  1.325597100000
  0.373422780000  0.550641660000 -0.972038070000 -1.123337800000
  0.148572820000  0.537834130000  0.980729420000  0.624601170000
    0
* h-type functions
    2    2
          1.54640000
          0.61860000
  0.719019700000 -0.920895780000
  0.416378780000  1.091635050000
    0

/Nb.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
NIOBIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,5f,4g,2h]
************************************************************************
* Nb Niobium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Nb  6D(d4s1)   0.000  CASPT2   1/5                      *
*              Nb  4F(d3s2)   0.000  CASPT2   1/5                      *
*              Nb+ 5D(d4s0)   0.000  CASPT2   1/5                      *
*              Nb- 5D(d4s2)   0.000  CASPT2   1/5                      *
*              Nb  6D(d4s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Nb,6D)  4F(d3s2) Nb+ 5D(d4s0) Nb- 5D(d4s2)*
* MB: 5s4p2d          -3816.82731345   0.023    6.269       -0.296+    *
* DZP:6s5p3d1f        -3817.05206445   0.335    6.718        0.485     *
* TZP:7s6p4d2f1g      -3817.15652489   0.366    6.829        0.631     *
* QZP:8s7p5d3f2g      -3817.18191452   0.332    6.829        0.656     *
* large:10s9p8d5f4g   -3817.19720876   0.323    6.842        0.706     *
* Primitive:          -3817.19773652   0.323    6.843        0.707     *
* Expt.(J-averaged, not EA)            0.184    6.776        0.893     *
* +Active space: 4d,5s,5p                                              *
************************************************************************
Options
OrbitalEnergies
EndOptions
    41.0   5
* s-type functions
   21   10
   21181099.60000000
    2841051.92000000
     562837.43500000
     139100.47300000
      40196.90780000
      13059.78430000
       4646.38738000
       1773.88491000
        714.90487000
        300.78346100
        130.15528500
         55.68941040
         25.32881490
         11.61086480
          5.28949802
          2.38039492
          0.94208917
          0.35930939
          0.14372375
          0.05748950
          0.02299580
  0.000185760000 -0.000061500000  0.000025810000 -0.000009930000  0.000002600000 -0.000003420000  0.000010050000 -0.000011060000  0.000017720000 -0.000037100000
  0.000577230000 -0.000191340000  0.000080310000 -0.000030900000  0.000008090000 -0.000010650000  0.000031210000 -0.000034250000  0.000055020000 -0.000117400000
  0.001664790000 -0.000553020000  0.000232190000 -0.000089390000  0.000023410000 -0.000030810000  0.000090730000 -0.000100180000  0.000159880000 -0.000326800000
  0.004374250000 -0.001459930000  0.000613260000 -0.000235930000  0.000061780000 -0.000081230000  0.000236840000 -0.000258080000  0.000418010000 -0.000937000000
  0.011148380000 -0.003748630000  0.001576660000 -0.000607660000  0.000159180000 -0.000209720000  0.000623390000 -0.000697080000  0.001098020000 -0.002043400000
  0.028217890000 -0.009645900000  0.004064450000 -0.001562650000  0.000409080000 -0.000537130000  0.001543960000 -0.001649060000  0.002731420000 -0.006942500000
  0.070770490000 -0.024903010000  0.010541970000 -0.004073990000  0.001067840000 -0.001409650000  0.004266820000 -0.004885940000  0.007520370000 -0.011427900000
  0.165779920000 -0.062425810000  0.026653240000 -0.010252200000  0.002683460000 -0.003516530000  0.009890610000 -0.010233810000  0.017608950000 -0.053398400000
  0.317037460000 -0.137291260000  0.059892890000 -0.023331710000  0.006124470000 -0.008113870000  0.025296550000 -0.030066220000  0.044878230000 -0.046240100000
  0.380713910000 -0.222028630000  0.101136980000 -0.039139290000  0.010247100000 -0.013360210000  0.035241960000 -0.032897090000  0.064733590000 -0.296322000000
  0.179008950000 -0.109444270000  0.053540920000 -0.022239050000  0.005917790000 -0.008178180000  0.035277110000 -0.055487060000  0.057983540000  0.318206500000
  0.010034610000  0.431937330000 -0.281451290000  0.120421920000 -0.032110460000  0.043713960000 -0.164014050000  0.237132530000 -0.326690650000 -0.284183700000
  0.002441460000  0.607942090000 -0.589166150000  0.256525410000 -0.068187620000  0.088681080000 -0.191657850000  0.103420550000 -0.381263240000  3.826655200000
 -0.001749190000  0.138030380000  0.058952550000 -0.015597950000  0.002984640000 -0.002130070000 -0.138283790000  0.368984730000  0.005713960000 -9.480807200000
  0.001029140000  0.006208620000  0.872230250000 -0.673878260000  0.198214700000 -0.283364140000  1.323923740000 -2.327967040000  3.646667450000 11.388582300000
 -0.000570950000 -0.001028150000  0.336748120000 -0.357074720000  0.107166700000 -0.128149170000 -0.504667200000  2.632792980000 -6.986372970000 -8.498370100000
  0.000275980000  0.000642950000 -0.003486080000  0.939403780000 -0.373266170000  0.681570930000 -2.018658420000  0.032914350000  7.490750930000  4.928868100000
 -0.000149230000 -0.000475750000  0.006798530000  0.477150640000 -0.369225910000  0.145173030000  2.171920680000 -3.528010970000 -6.821962130000 -3.032463000000
  0.000085360000  0.000269950000 -0.003494440000 -0.037746020000  0.259062600000 -0.648560820000  0.551188510000  5.517642860000  5.338480310000  1.869109700000
 -0.000040310000 -0.000130360000  0.001649880000  0.022454680000  0.681239080000 -1.230013350000 -2.232979020000 -4.493638550000 -3.078675050000 -0.930418900000
  0.000011710000  0.000037500000 -0.000483230000 -0.005844440000  0.318480030000  1.671377930000  1.278013380000  1.726622560000  0.990673480000  0.276704600000
    5
 -7.0133200000e2 -1.0091070000e2 -1.8099600000e1 -2.773100000000 -0.225900000000
* p-type functions
   18    9
     399867.07300000
      59010.24940000
      13374.65450000
       3948.34285000
       1395.16244000
        556.68939500
        241.93817000
        111.67039600
         53.70348170
         26.49707280
         12.88072060
          6.28347753
          3.08153983
          1.36058195
          0.54423278
          0.21769311
          0.08707724
          0.03483090
  0.000036410000 -0.000015720000  0.000005600000 -0.000002010000  0.000005780000 -0.000006130000  0.000009810000 -0.000012670000  0.000023800000
  0.000171350000 -0.000074060000  0.000026390000 -0.000009460000  0.000027050000 -0.000027590000  0.000041040000 -0.000059800000  0.000143660000
  0.000760640000 -0.000329740000  0.000117380000 -0.000042170000  0.000122140000 -0.000135440000  0.000232470000 -0.000266910000  0.000344590000
  0.003230640000 -0.001404440000  0.000501400000 -0.000179390000  0.000510230000 -0.000495870000  0.000667170000 -0.001136480000  0.003426190000
  0.012736520000 -0.005590470000  0.001992680000 -0.000716890000  0.002087250000 -0.002390440000  0.004307840000 -0.004593110000  0.004051220000
  0.044165990000 -0.019682590000  0.007058450000 -0.002525110000  0.007167640000 -0.006797640000  0.008635770000 -0.016194980000  0.054406110000
  0.125632710000 -0.058022240000  0.020843670000 -0.007515240000  0.022024030000 -0.025922860000  0.048532880000 -0.049969450000  0.035513610000
  0.268796280000 -0.130134630000  0.047364350000 -0.016952880000  0.047955870000 -0.043114480000  0.047565350000 -0.112999780000  0.454516130000
  0.380463160000 -0.196446010000  0.071860180000 -0.026093660000  0.077915120000 -0.102912430000  0.220477420000 -0.169260930000 -0.267001720000
  0.278837360000 -0.092881790000  0.030134420000 -0.010098440000  0.022180470000  0.028360130000 -0.201191930000  0.038718930000  0.976058730000
  0.072908520000  0.275606910000 -0.133041920000  0.049198490000 -0.148446760000  0.080778440000  0.121625860000  0.523212080000 -4.430318010000
  0.002715160000  0.537546000000 -0.276712350000  0.105620270000 -0.325226550000  0.567068650000 -1.608444910000  0.945451260000  7.188770290000
  0.001125060000  0.300446100000 -0.142468370000  0.050631610000 -0.119181650000 -0.391792640000  2.666296690000 -3.391890150000 -6.312024550000
 -0.000348750000  0.034072700000  0.495160530000 -0.252391100000  1.251882010000 -1.145894490000 -1.324968000000  4.192524730000  3.790742350000
  0.000133580000 -0.000852020000  0.596957040000 -0.283094280000 -0.521919210000  1.854940510000 -0.792395740000 -3.900846080000 -2.166801470000
 -0.000076980000  0.000669740000  0.102109070000  0.217384650000 -0.877833090000 -0.798483260000  2.242870530000  3.331218050000  1.336730290000
  0.000034960000 -0.000278380000  0.009033950000  0.632199230000  0.293643720000 -0.915205680000 -2.394504630000 -2.288373760000 -0.742674130000
 -0.000011000000  0.000083790000 -0.002034030000  0.326619450000  0.515480470000  1.117194530000  1.240276700000  0.935893770000  0.266164430000
    3
 -8.9925400000e1 -1.4396700000e1 -1.687600000000
* d-type functions
   13    8
        714.90487000
        300.78346100
        130.15528500
         55.68941040
         25.32881490
         11.61086480
          5.28949802
          2.38039492
          0.94208917
          0.37683566
          0.15073426
          0.06029370
          0.02411748
  0.001039980000 -0.000262430000  0.000320510000 -0.000359790000  0.000442140000 -0.000742020000  0.000288810000 -0.000126890000
  0.003824100000 -0.000917720000  0.000866300000 -0.000407120000 -0.000240550000 -0.000585610000  0.004717460000  0.014690210000
  0.021921220000 -0.005529290000  0.006566650000 -0.006912380000  0.007877500000 -0.014007960000  0.009032820000  0.010458190000
  0.082020890000 -0.020248730000  0.020775650000 -0.014223790000  0.005609740000 -0.025806900000  0.081254150000  0.231903750000
  0.214951610000 -0.055169280000  0.065034540000 -0.067950200000  0.077197890000 -0.143326190000  0.108233420000  0.139774440000
  0.374349860000 -0.089907350000  0.089428630000 -0.061841260000  0.025557410000 -0.114060910000  0.394816950000  1.039356310000
  0.379386700000 -0.086940910000  0.128502680000 -0.212325840000  0.342863890000 -0.404782310000 -0.349567000000 -2.681740650000
  0.166958810000  0.082618890000 -0.156798090000  0.320718240000 -0.631408900000  1.466968500000 -0.828918580000  2.580287980000
  0.017840140000  0.360459520000 -0.550281320000  0.583181300000 -0.254456490000 -1.261178140000  1.764582450000 -1.839315870000
 -0.000709110000  0.429799520000 -0.077674180000 -0.695740130000  1.038943950000  0.077045450000 -2.223708080000  1.394988120000
  0.000511810000  0.298120180000  0.478115720000 -0.193199390000 -0.523816710000  1.108037570000  2.270452700000 -0.991457190000
 -0.000196630000  0.087689880000  0.362982120000  0.171083520000 -0.733440620000 -1.468545260000 -1.735925110000  0.579653930000
  0.000070000000  0.024859180000  0.177077880000  0.679957490000  0.983674240000  0.782126390000  0.728939450000 -0.207073860000
    2
 -8.333300000000 -0.386900000000
* f-type functions
    6    5
          5.63338700
          2.25335500
          0.90134200
          0.36053600
          0.14421400
          0.05768500
  0.001087260000 -0.063551250000  0.161296710000 -0.151709040000  0.055644450000
  0.165215860000  0.394179350000 -0.858721600000  1.160211050000  0.496954640000
  0.502468450000  0.540419350000  0.278246100000 -1.496376090000 -1.048285860000
  0.401469370000 -0.473789160000  0.722502070000  0.986386460000  1.526995170000
  0.176687890000 -0.436771540000 -0.623520400000  0.014204160000 -1.760335510000
  0.036659820000 -0.162952600000 -0.332268020000 -0.613373360000  1.212706450000
    0
* g-type functions
    4    4
          3.16917700
          1.26767100
          0.50706800
          0.20282700
  0.079505650000 -0.218236250000  0.622583700000 -1.105324610000
  0.633151120000 -0.652903720000 -0.006551820000  1.349887200000
  0.382034210000  0.580373560000 -0.873961120000 -1.184401570000
  0.140379130000  0.499198780000  0.968400800000  0.675716440000
    0
* h-type functions
    2    2
          1.58460000
          0.63380000
  0.713471020000 -0.925105490000
  0.422968360000  1.089017370000
    0

/Mo.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
MOLYBDENUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,9d,6f,4g,2h]
************************************************************************
* Mo Molybdenum atom                                                   *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (6/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Mo  7S(d5s1)   0.000  CASPT2   1/5                      *
*              Mo  5D(d4s2)   0.000  CASPT2   1/5                      *
*              Mo+ 6S(d5s0)   0.000  CASPT2   1/5                      *
*              Mo- 6S(d5s2)   0.000  CASPT2   1/5                      *
*              Mo  7S(d5s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p9d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Mo,7S) 5D(d4s2) 6S(d5s0) 6D(d4s1) 6S(d5s2)*
* MB: 5s4p2d          -4045.72242250  1.689   6.508   8.981   0.462(+) *
* DZP:6s5p3d1f        -4045.99640140  1.730   6.962   8.734  -0.383    *
* TZP:7s6p4d2f1g      -4046.10577095  1.658   7.100   8.797  -0.492    *
* QZP:8s7p5d3f2g      -4046.12870975  1.603   7.120   8.774  -0.569    *
* large:10s9p9d6f4g   -4046.14111789  1.573   7.122   8.743  -0.607    *
* Primitive:          -4046.14184592  1.577   7.125   8.748  -0.607    *
* Expt.(J-averaged)  		      1.47    7.10    8.69     ----    *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 108.67(CASSCF),  72.53(CASPT2)                       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    42.0   5
* s-type functions
   21   10
   21141179.10000000
    2848943.47000000
     565375.23000000
     139756.77700000
      40366.31740000
      13103.51720000
       4656.69977000
       1775.00836000
        713.70590900
        299.37748100
        128.91973800
         54.95857260
         24.84828990
         11.35123010
          5.16384487
          2.30265183
          0.93268820
          0.34678946
          0.13871578
          0.05548631
          0.02219452
  0.000200670000 -0.000066700000  0.000028190000 -0.000011050000  0.000002810000 -0.000003510000  0.000011800000 -0.000013040000  0.000017380000 -0.000036880000
  0.000619470000 -0.000206190000  0.000087140000 -0.000034150000  0.000008680000 -0.000010830000  0.000036390000 -0.000040160000  0.000053890000 -0.000115700000
  0.001782780000 -0.000594680000  0.000251420000 -0.000098580000  0.000025060000 -0.000031290000  0.000105610000 -0.000116980000  0.000154570000 -0.000322830000
  0.004673530000 -0.001566880000  0.000662820000 -0.000259680000  0.000066010000 -0.000082320000  0.000274910000 -0.000302250000  0.000412980000 -0.000914960000
  0.011884540000 -0.004014440000  0.001700350000 -0.000667500000  0.000169710000 -0.000212110000  0.000723500000 -0.000807300000  0.001033740000 -0.002031330000
  0.029989530000 -0.010311810000  0.004376480000 -0.001713350000  0.000435460000 -0.000542310000  0.001782580000 -0.001938100000  0.002781600000 -0.006676810000
  0.074897310000 -0.026524470000  0.011311260000 -0.004453780000  0.001132870000 -0.001418810000  0.004938130000 -0.005589740000  0.006743440000 -0.011584640000
  0.174124280000 -0.066281400000  0.028525940000 -0.011172070000  0.002839730000 -0.003528900000  0.011319430000 -0.012096780000  0.018782580000 -0.050370440000
  0.327552510000 -0.144102970000  0.063440160000 -0.025200890000  0.006418470000 -0.008069130000  0.029041130000 -0.033683560000  0.037075400000 -0.048901550000
  0.377134420000 -0.226466100000  0.104351310000 -0.041109330000  0.010459260000 -0.012917990000  0.038355720000 -0.038793810000  0.077201040000 -0.266326940000
  0.161327960000 -0.083260090000  0.040790670000 -0.017725770000  0.004570680000 -0.006123980000  0.035058450000 -0.049348430000 -0.002632410000  0.290826110000
  0.006086890000  0.485988340000 -0.328616360000  0.144349550000 -0.037315040000  0.048149510000 -0.208887040000  0.276892910000 -0.211014900000 -0.129191160000
  0.002685210000  0.578775830000 -0.588133790000  0.262177880000 -0.068009230000  0.083254000000 -0.188071960000  0.140519400000 -0.669843920000  3.320242420000
 -0.001863230000  0.103888600000  0.180212470000 -0.077290830000  0.019818580000 -0.022454470000 -0.109332110000  0.207592880000  1.012545400000 -8.947428170000
  0.001079050000  0.006674520000  0.885215880000 -0.762076030000  0.219685330000 -0.297102070000  1.653047550000 -2.623387010000  1.738853720000 11.321585210000
 -0.000593510000 -0.002282660000  0.251809840000 -0.193698120000  0.054017370000 -0.041656090000 -1.234977430000  4.047652660000 -5.274416590000 -9.002976160000
  0.000287940000  0.001175460000 -0.004423010000  1.002552030000 -0.407678370000  0.653845290000 -1.544729300000 -2.228783480000  6.685005070000  5.557454850000
 -0.000150360000 -0.000730640000  0.004830010000  0.370024390000 -0.306482640000  0.050980440000  2.526866540000 -1.253747790000 -6.966641440000 -3.562215490000
  0.000087320000  0.000424270000 -0.002363420000 -0.037439610000  0.350812150000 -0.637569540000 -0.336082200000  4.014805530000  6.290051140000  2.388376640000
 -0.000041470000 -0.000205330000  0.001086760000  0.017749440000  0.594147470000 -1.141012350000 -1.524319020000 -3.938687010000 -4.017044590000 -1.264605260000
  0.000012050000  0.000058770000 -0.000321350000 -0.005213070000  0.324419610000  1.643253510000  1.012287820000  1.634498080000  1.374671340000  0.390760200000
    5
 -7.3880750000e2 -1.0723990000e2 -1.9553800000e1 -3.037100000000 -0.236400000000
* p-type functions
   18    9
     448797.46400000
      66010.08890000
      14848.30060000
       4345.84948000
       1524.83872000
        605.23464400
        261.99875700
        120.58899400
         57.87275650
         28.51750700
         13.86733280
          6.77891138
          3.33835244
          1.48545138
          0.59418055
          0.23767222
          0.09506888
          0.03802755
  0.000036280000 -0.000015810000  0.000005760000 -0.000002150000  0.000005930000 -0.000006340000  0.000009980000 -0.000012860000  0.000024090000
  0.000168410000 -0.000073460000  0.000026770000 -0.000010000000  0.000027370000 -0.000028100000  0.000041620000 -0.000060760000  0.000140530000
  0.000739540000 -0.000323530000  0.000117760000 -0.000044130000  0.000122410000 -0.000136640000  0.000229370000 -0.000260150000  0.000351290000
  0.003117550000 -0.001367770000  0.000499320000 -0.000186330000  0.000506210000 -0.000494470000  0.000668750000 -0.001152710000  0.003275510000
  0.012261780000 -0.005430560000  0.001979350000 -0.000742820000  0.002073150000 -0.002394970000  0.004210300000 -0.004376790000  0.004172440000
  0.042662420000 -0.019179750000  0.007033640000 -0.002624560000  0.007110730000 -0.006764160000  0.008671810000 -0.016576930000  0.052139860000
  0.122314040000 -0.056954900000  0.020923240000 -0.007871380000  0.022123340000 -0.026288100000  0.047894080000 -0.047743890000  0.037732910000
  0.264705000000 -0.129215230000  0.048104280000 -0.017965580000  0.048457980000 -0.043664400000  0.049596830000 -0.119982640000  0.442323230000
  0.380390170000 -0.198089490000  0.074143210000 -0.028100500000  0.080765350000 -0.107731690000  0.221402840000 -0.158586420000 -0.228678460000
  0.284599350000 -0.099560930000  0.033474910000 -0.011729640000  0.023939680000  0.029740270000 -0.192755500000 -0.001426510000  0.924597750000
  0.076472350000  0.270255430000 -0.134629970000  0.052486340000 -0.148429270000  0.076945240000  0.106378290000  0.623667570000 -4.407076510000
  0.002906990000  0.540746190000 -0.287106260000  0.114581680000 -0.344400370000  0.608707260000 -1.628598320000  0.801248160000  7.267843930000
  0.001160660000  0.302795520000 -0.144652790000  0.053896930000 -0.099938470000 -0.466747070000  2.755291210000 -3.293457300000 -6.476958430000
 -0.000380240000  0.034578450000  0.508743960000 -0.287482080000  1.256735730000 -1.082202860000 -1.445841400000  4.164953590000  3.925368770000
  0.000137710000 -0.000696780000  0.591096060000 -0.253177240000 -0.563053760000  1.834917060000 -0.695865150000 -3.907574680000 -2.245158880000
 -0.000081650000  0.000659130000  0.098135980000  0.247057830000 -0.820108900000 -0.793287040000  2.193191780000  3.362030700000  1.393783860000
  0.000036620000 -0.000263210000  0.009497450000  0.556079070000  0.241046620000 -0.933407310000 -2.380232270000 -2.312226350000 -0.777418640000
 -0.000011570000  0.000079410000 -0.002338280000  0.380835010000  0.545101890000  1.102842740000  1.222270180000  0.936434830000  0.277717670000
    3
 -9.5694900000e1 -1.5658900000e1 -1.879400000000
* d-type functions
   13    9
        713.70590900
        299.37748100
        128.91973800
         54.95857260
         24.84828990
         11.35123010
          5.16384487
          2.30265183
          0.93268820
          0.37307528
          0.14923011
          0.05969204
          0.02387681
  0.001187700000 -0.000318410000  0.000418250000 -0.000484120000  0.000530850000 -0.000447230000  0.000062190000 -0.000781620000  0.009714160000
  0.004451830000 -0.001162020000  0.001204080000 -0.000495400000  0.000664740000 -0.003610440000  0.007209490000 -0.011196020000 -0.004759850000
  0.025122320000 -0.006755930000  0.008641700000 -0.009268630000  0.010250970000 -0.011152040000  0.007105210000 -0.024717990000  0.191284180000
  0.093406960000 -0.024946740000  0.027783630000 -0.017598650000  0.020957360000 -0.066028630000  0.115187530000 -0.199407630000  0.168528270000
  0.237322560000 -0.065011930000  0.083156670000 -0.090655150000  0.103940710000 -0.118612590000  0.083381240000 -0.236867220000  1.349297140000
  0.391497050000 -0.101173550000  0.107602280000 -0.068120690000  0.090051300000 -0.290313480000  0.514724630000 -0.672038640000 -2.970844360000
  0.363398690000 -0.080379070000  0.140737910000 -0.292486640000  0.303758610000  0.168757370000 -0.992082650000  2.305448260000  2.853118530000
  0.131994550000  0.130631730000 -0.287327450000  0.694677600000 -1.129549240000  0.985919680000  0.246214430000 -2.593345230000 -1.835603980000
  0.009390630000  0.405074810000 -0.604976020000  0.252520970000  0.810525670000 -1.595897790000  0.770513340000  2.158837580000  1.012379840000
  0.000442470000  0.423581300000  0.169731730000 -1.001435620000  0.304959280000  1.244586800000 -1.555228920000 -1.830748530000 -0.599266680000
 -0.000175680000  0.245355630000  0.556573150000  0.259263120000 -0.949511320000 -0.258627730000  2.092096830000  1.476736460000  0.361926560000
  0.000095240000  0.060893810000  0.243882580000  0.496284870000  0.357241660000 -0.799413750000 -2.037868130000 -0.984367790000 -0.199747760000
 -0.000035010000  0.003949760000  0.035455850000  0.203534210000  0.590925770000  0.938927450000  1.101128510000  0.399371730000  0.073847060000
    2
 -9.293400000000 -0.448400000000
* f-type functions
    6    6
          6.13350600
          2.45340200
          0.98136100
          0.39254400
          0.15701700
          0.06280680
  0.002570270000 -0.086045220000  0.186367140000 -0.105619980000  0.109607870000 -1.394691720000
  0.186086600000  0.497362410000 -1.015342800000  1.046512220000  0.305931450000  1.150021410000
  0.545694600000  0.477172020000  0.655336140000 -1.542695660000 -0.776260090000 -0.730791020000
  0.381980960000 -0.659500920000  0.417285390000  1.348871190000  1.264685620000  0.545527060000
  0.118671200000 -0.334851330000 -0.748961180000 -0.494321230000 -1.656154460000 -0.387131340000
  0.010587660000 -0.069805990000 -0.155751050000 -0.435188710000  1.324213390000  0.195707450000
    0
* g-type functions
    4    4
          3.44665500
          1.37866200
          0.55146500
          0.22058600
  0.087058490000 -0.265453630000  0.676622660000 -1.061809010000
  0.665113900000 -0.627647350000 -0.159938290000  1.336977550000
  0.366708870000  0.708253570000 -0.709374950000 -1.228859470000
  0.090252990000  0.389603840000  0.966973760000  0.753874270000
    0
* h-type functions
    2    2
          1.72330000
          0.68930000
  0.708165620000 -0.929198480000
  0.429183720000  1.086604660000
    0

/Tc.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
TECHNETIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Tc Technetium atom                                                   *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (7/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Tc  6S(d5s2)   0.000  CASPT2   1/5                      *
*              Tc  6D(d6s1)   0.000  CASPT2   1/5                      *
*              Tc+ 7S(d5s1)   0.000  CASPT2   1/5                      *
*              Tc- 5D(d6s2)   0.000  CASPT2   1/5                      *
*              Tc  6S(d5s2)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Tc,6S)  6D(d6s1)  P 7S    M 5D           *
* MB: 5s4p2d          -4282.52815813   1.814   7.044   2.782(+)        *
* DZP:6s5p3d1f        -4282.80496350   0.779   6.833   0.351	       *
* TZP:7s6p4d2f1g      -4282.93868946   0.574   6.917  -0.110	       *
* QZP:8s7p5d3f2g      -4282.97092110   0.570   6.972  -0.191	       *
* large:10s9p9d6f4g   -4282.98654753   0.568   6.994  -0.228	       *
* Primitive:          -4282.98711776   0.569   6.996  -0.227	       *
* Expt.(J-averaged)     	       0.406   7.28   -0.55 	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 89.56(CASSCF),  80.36(CASPT2)                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
    43.0   5
* s-type functions
   21   10
   23151727.50000000
    3176410.60000000
     635811.31800000
     157742.97500000
      45616.00780000
      14806.60790000
       5258.77666000
       2003.30641000
        805.33508100
        337.98287600
        146.05736000
         62.39008440
         28.36728030
         13.03598810
          5.97265447
          2.70523590
          1.12324355
          0.43690315
          0.17476126
          0.06990450
          0.02796180
  0.000201740000 -0.000067330000  0.000028640000 -0.000011440000  0.000003060000 -0.000004050000  0.000011160000 -0.000013060000  0.000019920000 -0.000040350000
  0.000610290000 -0.000203940000  0.000086760000 -0.000034650000  0.000009270000 -0.000012280000  0.000033740000 -0.000039380000  0.000060320000 -0.000124180000
  0.001744400000 -0.000584190000  0.000248630000 -0.000099330000  0.000026570000 -0.000035210000  0.000097160000 -0.000114040000  0.000173100000 -0.000343620000
  0.004532900000 -0.001525360000  0.000649560000 -0.000259340000  0.000069360000 -0.000091860000  0.000251340000 -0.000291450000  0.000451040000 -0.000967590000
  0.011414140000 -0.003870400000  0.001650180000 -0.000659930000  0.000176590000 -0.000234190000  0.000651430000 -0.000773530000  0.001153940000 -0.002116370000
  0.028483160000 -0.009819930000  0.004195270000 -0.001674140000  0.000447660000 -0.000592280000  0.001600710000 -0.001822150000  0.002903870000 -0.006939640000
  0.070499380000 -0.025020670000  0.010737420000 -0.004305520000  0.001152820000 -0.001531120000  0.004328520000 -0.005258930000  0.007593540000 -0.011663600000
  0.163957840000 -0.062207480000  0.026932990000 -0.010755070000  0.002875380000 -0.003799070000  0.010071870000 -0.011125710000  0.018639940000 -0.052049780000
  0.314141280000 -0.136686490000  0.060436670000 -0.024429530000  0.006551650000 -0.008725050000  0.025339220000 -0.031931350000  0.044049620000 -0.048114400000
  0.381439240000 -0.222113300000  0.102584270000 -0.041246400000  0.011030600000 -0.014524100000  0.036441760000 -0.036645760000  0.072342760000 -0.286640110000
  0.183445860000 -0.112818870000  0.055713570000 -0.023931110000  0.006511870000 -0.008942000000  0.034801760000 -0.057965010000  0.045804200000  0.289060770000
  0.010996290000  0.428672310000 -0.284258850000  0.126528760000 -0.034528600000  0.046982490000 -0.162529280000  0.249946480000 -0.298140570000 -0.219262350000
  0.002368800000  0.610465980000 -0.601265070000  0.273928750000 -0.074509590000  0.098320810000 -0.210813780000  0.137308260000 -0.521952630000  3.765700150000
 -0.001767980000  0.139292610000  0.063541470000 -0.019292830000  0.003865580000 -0.004560030000 -0.110564820000  0.344793800000  0.342162290000 -9.667192120000
  0.001076220000  0.006505230000  0.887204840000 -0.735231130000  0.223710880000 -0.316982220000  1.352694710000 -2.532920350000  3.326726360000 12.056390510000
 -0.000623660000 -0.001414530000  0.324120110000 -0.337777400000  0.101864610000 -0.128537140000 -0.555886450000  3.088883510000 -7.223426250000 -9.565853880000
  0.000313900000  0.000843610000 -0.004037630000  0.965200060000 -0.395696750000  0.715506000000 -2.046035620000 -0.352453360000  8.112180140000  5.848451250000
 -0.000162960000 -0.000573470000  0.006688130000  0.463444070000 -0.372042480000  0.238916560000  2.263442700000 -3.288317610000 -7.270788430000 -3.516245280000
  0.000090010000  0.000314950000 -0.003206060000 -0.030115010000  0.283095420000 -0.940844010000  0.483205000000  5.320061030000  5.629900470000  2.128538610000
 -0.000041990000 -0.000155200000  0.001497410000  0.019461970000  0.673770950000 -0.911693060000 -2.272239730000 -4.439983650000 -3.279729200000 -1.062862780000
  0.000012140000  0.000041610000 -0.000425030000 -0.004602600000  0.310970520000  1.535662490000  1.346224080000  1.757411750000  1.074957940000  0.319027850000
    5
 -7.7733180000e2 -1.1377150000e2 -2.1050000000e1 -3.303200000000 -0.244700000000
* p-type functions
   18    9
     515721.51200000
      75586.61400000
      16859.87110000
       4885.68888000
       1700.03564000
        670.59358300
        288.94897200
        132.55917900
         63.46667340
         31.23935730
         15.22407100
          7.46018273
          3.68482840
          1.65186500
          0.66074600
          0.26429840
          0.10571936
          0.04228774
  0.000035380000 -0.000015550000  0.000005810000 -0.000002090000  0.000005740000 -0.000006250000  0.000009540000 -0.000013110000  0.000024010000
  0.000161550000 -0.000071080000  0.000026560000 -0.000009540000  0.000026090000 -0.000027520000  0.000039270000 -0.000059370000  0.000137990000
  0.000700090000 -0.000308910000  0.000115280000 -0.000041480000  0.000114730000 -0.000129720000  0.000212450000 -0.000265240000  0.000335360000
  0.002923860000 -0.001293870000  0.000484590000 -0.000173770000  0.000472850000 -0.000477920000  0.000615110000 -0.001066810000  0.003184080000
  0.011465400000 -0.005119940000  0.001912820000 -0.000689120000  0.001915900000 -0.002235000000  0.003866430000 -0.004512020000  0.003718560000
  0.040072240000 -0.018155840000  0.006831620000 -0.002449760000  0.006653190000 -0.006569990000  0.007931900000 -0.015086010000  0.051121560000
  0.116243270000 -0.054492150000  0.020514770000 -0.007406420000  0.020719580000 -0.024780970000  0.044612290000 -0.050591430000  0.032504240000
  0.256313660000 -0.125908200000  0.048108400000 -0.017270160000  0.046815300000 -0.044325230000  0.046916950000 -0.109138200000  0.447587150000
  0.378671230000 -0.198547460000  0.076141020000 -0.027670800000  0.078754840000 -0.103965490000  0.214648780000 -0.196028210000 -0.235727030000
  0.295528410000 -0.112679940000  0.040178570000 -0.013818870000  0.031698360000  0.012180140000 -0.172236070000  0.047441280000  1.023785740000
  0.084512600000  0.251586840000 -0.130666160000  0.048845740000 -0.143277010000  0.089893350000  0.114281350000  0.473916470000 -4.605928540000
  0.003665650000  0.542380020000 -0.294775770000  0.112856540000 -0.330477890000  0.567106950000 -1.587503130000  1.174899280000  7.453238260000
  0.001220030000  0.317858010000 -0.163462750000  0.059397820000 -0.135719270000 -0.339570740000  2.541984680000 -3.745289910000 -6.570504810000
 -0.000412890000  0.038385100000  0.513413290000 -0.266335550000  1.233636070000 -1.207504970000 -1.098522630000  4.424079800000  3.909138720000
  0.000144130000 -0.000684570000  0.599242270000 -0.285003890000 -0.490852720000  1.828090900000 -1.051696540000 -3.925846930000 -2.161048020000
 -0.000086630000  0.000695440000  0.092651820000  0.239698660000 -0.880446450000 -0.690556530000  2.447200270000  3.243021110000  1.303096700000
  0.000039050000 -0.000285310000  0.009874190000  0.629894190000  0.261994580000 -1.000089560000 -2.490537660000 -2.169176890000 -0.710257950000
 -0.000012260000  0.000084240000 -0.002516470000  0.313578900000  0.559603290000  1.143594410000  1.254482970000  0.867862990000  0.250496590000
    3
 -1.0163770000e2 -1.6946100000e1 -2.068600000000
* d-type functions
   13    8
        805.33508100
        337.98287600
        146.05736000
         62.39008440
         28.36728030
         13.03598810
          5.97265447
          2.70523590
          1.12324355
          0.44929742
          0.17971896
          0.07188758
          0.02875503
  0.001068800000 -0.000308470000  0.000317450000 -0.000487220000  0.000693690000 -0.000511700000  0.000044800000 -0.000818310000
  0.003924010000 -0.001107590000  0.000941980000 -0.000684710000  0.000467180000 -0.004560530000 -0.010288160000 -0.008438550000
  0.022539240000 -0.006530080000  0.006578940000 -0.009514570000  0.013150100000 -0.013172290000 -0.008013880000 -0.023454800000
  0.084999230000 -0.024519180000  0.022149850000 -0.021812080000  0.022807320000 -0.085023040000 -0.166129090000 -0.161227020000
  0.222113340000 -0.065657930000  0.065983100000 -0.094775690000  0.133790970000 -0.146002610000 -0.101597070000 -0.228936150000
  0.382923730000 -0.107824300000  0.094374750000 -0.087296090000  0.091076010000 -0.379029830000 -0.713678390000 -0.469915090000
  0.374989040000 -0.092026770000  0.113472990000 -0.258058650000  0.384522400000  0.324928110000  1.757832780000  1.900607190000
  0.148811600000  0.115808910000 -0.179190400000  0.531530750000 -1.289257570000  1.009865100000 -1.435725420000 -2.363740560000
  0.013236830000  0.411562650000 -0.523167140000  0.525979110000  0.788275720000 -1.871313400000  0.498237600000  2.150740280000
  0.000263930000  0.438064780000  0.005686430000 -0.954715550000  0.538176560000  1.778447550000  0.364654830000 -2.019465080000
 -0.000000430000  0.229432610000  0.524017340000 -0.054060940000 -1.187449400000 -1.026786670000 -1.166608260000  1.954354630000
  0.000030900000  0.058219360000  0.384084460000  0.559506420000  0.538676040000 -0.054959850000  1.619534240000 -1.674265750000
 -0.000009200000  0.005780140000  0.092941400000  0.217564090000  0.364723100000  0.557014570000 -1.143141990000  0.912912560000
    2
 -1.0290500000e1 -0.521200000000
* f-type functions
    6    6
          6.93526800
          2.77410700
          1.10964300
          0.44385700
          0.17754200
          0.07101700
  0.006495000000 -0.069358440000  0.188481270000 -0.170044640000  0.043307250000 -1.392590860000
  0.168901410000  0.399068130000 -0.909154320000  1.183812810000  0.444416090000  1.100448970000
  0.520873210000  0.553096580000  0.361986100000 -1.571857890000 -0.925683350000 -0.660004160000
  0.405676410000 -0.566306020000  0.691764500000  1.182853940000  1.372599460000  0.473791160000
  0.140423840000 -0.422018250000 -0.772671810000 -0.260287780000 -1.691073510000 -0.319242740000
  0.017501520000 -0.095660100000 -0.202930040000 -0.503118620000  1.297253610000  0.154438460000
    0
* g-type functions
    4    4
          3.81023500
          1.52409400
          0.60963700
          0.24385500
  0.075067930000 -0.219643980000  0.607437200000 -1.113751420000
  0.623837620000 -0.679069000000 -0.008980110000  1.341272970000
  0.406431960000  0.634300690000 -0.853283150000 -1.163523870000
  0.118109840000  0.449979290000  0.993484060000  0.678130410000
    0
* h-type functions
    2    2
          1.90510000
          0.76200000
  0.707515220000 -0.929676290000
  0.429950450000  1.086286520000
    0

/Ru.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
RUTHENIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Ru Ruthenium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (8/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            2p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Ru  5F(d7s1)   0.000  CASPT2   1/5                      *
*              Ru  5D(d6s2)   0.000  CASPT2   1/5                      *
*              Ru+ 4F(d7s0)   0.000  CASPT2   1/5                      *
*              Ru- 4F(d7s2)   0.000  CASPT2   1/5                      *
*              Ru  5F(d7s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Ru,5F)  5D(d6s2)  P 4F    M 4F           *
* MB: 5s4p2d          -4527.35433525   0.184   6.440  -0.565(+)        *
* DZP:6s5p3d1f        -4527.71095684   0.645   7.213   0.511	       *
* TZP:7s6p4d2f1g      -4527.86061807   0.774   7.482   0.725	       *
* QZP:8s7p5d3f2g      -4527.89763388   0.785   7.506   0.805	       *
* large:10s9p9d6f4g   -4527.91332947   0.738   7.480   0.950	       *
* Primitive:          -4527.91470527   0.781   7.522   0.843	       *
* Expt.(J-averaged)     	       0.868   7.365   1.05	       *
* (+) only 4d,5s,5p active                                             *
************************************************************************
Options
OrbitalEnergies
EndOptions
    44.0   5
* s-type functions
   21   10
   24008289.60000000
    3335980.99000000
     671907.41600000
     167149.97800000
      48381.90120000
      15704.16090000
       5574.49458000
       2121.59631000
        851.85331400
        357.06166800
        154.18837600
         65.82105570
         29.92165250
         13.76455510
          6.32318098
          2.86808667
          1.21046730
          0.47472919
          0.16521716
          0.05054188
          0.02021675
  0.000211070000 -0.000070720000  0.000030270000 -0.000012240000  0.000003150000 -0.000004240000  0.000011550000 -0.000014210000  0.000020490000 -0.000041920000
  0.000629110000 -0.000211060000  0.000090360000 -0.000036550000  0.000009410000 -0.000012640000  0.000034410000 -0.000042200000  0.000061170000 -0.000127140000
  0.001789710000 -0.000601770000  0.000257700000 -0.000104270000  0.000026860000 -0.000036100000  0.000098560000 -0.000121730000  0.000174570000 -0.000350080000
  0.004623750000 -0.001562270000  0.000669430000 -0.000270710000  0.000069700000 -0.000093550000  0.000253830000 -0.000308770000  0.000453220000 -0.000980040000
  0.011573350000 -0.003940750000  0.001690680000 -0.000684730000  0.000176510000 -0.000237460000  0.000652420000 -0.000817480000  0.001148040000 -0.002131860000
  0.028678210000 -0.009929240000  0.004268790000 -0.001725580000  0.000443920000 -0.000594830000  0.001598990000 -0.001900140000  0.002889570000 -0.006941450000
  0.070513330000 -0.025133190000  0.010853590000 -0.004407170000  0.001137630000 -0.001534150000  0.004268200000 -0.005504610000  0.007424860000 -0.011560540000
  0.163345000000 -0.062218180000  0.027109900000 -0.010968060000  0.002818610000 -0.003767560000  0.009979200000 -0.011405680000  0.018431260000 -0.051595920000
  0.313022140000 -0.136572110000  0.060763670000 -0.024870440000  0.006438110000 -0.008718950000  0.024774400000 -0.033445500000  0.042577730000 -0.046929390000
  0.381625790000 -0.222208720000  0.103279920000 -0.042095620000  0.010793300000 -0.014334730000  0.036413250000 -0.036775250000  0.072404100000 -0.284446300000
  0.185094300000 -0.113776420000  0.056435410000 -0.024478460000  0.006542630000 -0.009313330000  0.033152540000 -0.063750440000  0.041430730000  0.285165940000
  0.011364360000  0.428139570000 -0.286403800000  0.129151940000 -0.034314710000  0.047991400000 -0.156615700000  0.269625780000 -0.280372130000 -0.231614800000
  0.002334450000  0.611083240000 -0.606632540000  0.281288390000 -0.072736650000  0.096103420000 -0.218975000000  0.120056900000 -0.550714150000  3.806695940000
 -0.001764830000  0.139293610000  0.067511100000 -0.022838540000  0.002327230000 -0.000111960000 -0.083490460000  0.405965020000  0.422590890000 -9.745267260000
  0.001076880000  0.006543270000  0.894942640000 -0.761251880000  0.228798250000 -0.336974430000  1.285685210000 -2.766975740000  3.133131330000 12.122189580000
 -0.000620270000 -0.001507350000  0.316186300000 -0.322277620000  0.081581630000 -0.086653580000 -0.452996510000  3.551433910000 -6.949629280000 -9.568642100000
  0.000300370000  0.000830700000 -0.003571230000  0.976106370000 -0.364392490000  0.681486360000 -2.142403660000 -1.032750630000  7.532005130000  5.619897690000
 -0.000129740000 -0.000477120000  0.005441370000  0.444214300000 -0.371157250000  0.166684900000  2.360105010000 -1.916294090000 -5.752828040000 -2.834453430000
  0.000053230000  0.000193300000 -0.001836690000 -0.011142310000  0.421699370000 -1.067479990000 -0.078778290000  3.159493310000  3.636715490000  1.319021730000
 -0.000023450000 -0.000088720000  0.000828880000  0.012353490000  0.723291520000 -0.389261110000 -1.618529890000 -3.056729100000 -2.274165580000 -0.661171890000
  0.000008620000  0.000031900000 -0.000295490000 -0.003090520000  0.121848020000  1.258975140000  1.234419130000  1.583121940000  0.996686470000  0.260906220000
    5
 -8.1693700000e2 -1.2053240000e2 -2.2611100000e1 -3.586800000000 -0.253900000000
* p-type functions
   18    9
     581160.97900000
      84950.71180000
      18815.62820000
       5405.18171000
       1866.73392000
        732.16284500
        314.12600800
        143.66597000
         68.63115810
         33.73734110
         16.45682460
          8.07731060
          4.00079628
          1.80382157
          0.80808624
          0.32893123
          0.13157249
          0.05262899
  0.000035060000 -0.000015530000  0.000005900000 -0.000002270000  0.000005800000 -0.000006580000  0.000009660000 -0.000013980000  0.000024620000
  0.000157840000 -0.000070020000  0.000026570000 -0.000010200000  0.000026030000 -0.000028730000  0.000039990000 -0.000063340000  0.000135580000
  0.000676250000 -0.000300820000  0.000114470000 -0.000044090000  0.000113180000 -0.000132530000  0.000206080000 -0.000271150000  0.000352700000
  0.002800860000 -0.001249590000  0.000473950000 -0.000181770000  0.000462420000 -0.000491640000  0.000630230000 -0.001136670000  0.003025310000
  0.010947150000 -0.004927360000  0.001881110000 -0.000725790000  0.001868770000 -0.002251550000  0.003676320000 -0.004499470000  0.004104060000
  0.038370570000 -0.017518090000  0.006664930000 -0.002555630000  0.006498530000 -0.006768970000  0.008239930000 -0.016230030000  0.048518240000
  0.112250470000 -0.052984780000  0.020415090000 -0.007896130000  0.020423490000 -0.025182660000  0.042623450000 -0.050654510000  0.038672960000
  0.250790980000 -0.124026140000  0.047781620000 -0.018338090000  0.046693090000 -0.047042270000  0.052143110000 -0.122269090000  0.430744830000
  0.377478530000 -0.199286460000  0.078866800000 -0.030753110000  0.080318380000 -0.107832440000  0.205628750000 -0.195099920000 -0.173734290000
  0.302652650000 -0.121096780000  0.041746710000 -0.015223640000  0.035386090000  0.003494200000 -0.137944820000  0.006078150000  0.904107320000
  0.089932790000  0.240935730000 -0.122380890000  0.049119430000 -0.141664480000  0.107254920000  0.050574690000  0.619932180000 -4.524076560000
  0.004153420000  0.544521180000 -0.315925210000  0.130231280000 -0.338543260000  0.576548570000 -1.500490770000  1.064378080000  7.654972690000
  0.001293370000  0.325022260000 -0.144213630000  0.054203850000 -0.139580960000 -0.320742980000  2.413446490000 -3.967555250000 -7.158689760000
 -0.000501680000  0.040459110000  0.454829950000 -0.264690860000  1.246979570000 -1.418169800000 -0.805323920000  5.302481540000  4.833304550000
  0.000197260000 -0.000829350000  0.580319150000 -0.293778780000 -0.374694650000  1.919205900000 -1.504820550000 -4.766348190000 -2.893495450000
 -0.000106980000  0.000805380000  0.165138990000  0.189236990000 -0.968467930000 -0.408423930000  2.768401190000  3.416670160000  1.549781720000
  0.000044630000 -0.000274090000 -0.002134600000  0.605090560000  0.161665900000 -1.269452170000 -2.567520980000 -2.085474940000 -0.786099820000
 -0.000013850000  0.000078460000  0.002431720000  0.377312650000  0.631744270000  1.196367160000  1.227661780000  0.790219590000  0.266700870000
    3
 -1.0778700000e2 -1.8308300000e1 -2.272200000000
* d-type functions
   13    8
        851.85331400
        357.06166800
        154.18837600
         65.82105570
         29.92165250
         13.76455510
          6.32318098
          2.86808667
          1.21046730
          0.47472919
          0.16521716
          0.06608686
          0.02643475
  0.001084720000 -0.000322880000  0.000373580000 -0.000517000000  0.000724600000 -0.000446580000  0.000247770000 -0.001076470000
  0.003979550000 -0.001166670000  0.001145710000 -0.000732410000  0.000989880000 -0.005510750000  0.012904710000 -0.001411840000
  0.022867050000 -0.006841090000  0.007773840000 -0.010119840000  0.014209760000 -0.012818450000  0.016086250000 -0.022279140000
  0.086480710000 -0.025877770000  0.026764190000 -0.023378800000  0.032270920000 -0.099311800000  0.218727440000 -0.053971290000
  0.225653200000 -0.068935990000  0.078381210000 -0.101729340000  0.145900740000 -0.144423520000  0.177919410000 -0.202365250000
  0.386844790000 -0.113077740000  0.113145010000 -0.090010350000  0.121449100000 -0.433144760000  0.831052970000  0.040045070000
  0.372310250000 -0.091196310000  0.124454770000 -0.257001750000  0.299714630000  0.558924630000 -2.498707470000  0.588461880000
  0.140762120000  0.131706870000 -0.232861150000  0.649949620000 -1.344900800000  0.696598970000  2.644890470000 -0.979248950000
  0.011589490000  0.416983040000 -0.606610670000  0.310547650000  1.108366050000 -1.663811690000 -1.796193310000  1.063399690000
  0.000727670000  0.452520230000  0.194294210000 -1.008885180000  0.054890630000  1.715048730000  0.964743470000 -1.130649080000
 -0.000015750000  0.232335640000  0.625342340000  0.284843710000 -0.989280560000 -1.383513340000 -0.299971390000  1.560747090000
  0.000082320000  0.021002910000  0.171283170000  0.512681860000  0.853999520000  0.619134740000 -0.293960180000 -2.046709150000
 -0.000023190000  0.009221690000  0.046984220000  0.112274790000  0.153952390000  0.222167540000  0.490507850000  1.497473650000
    2
 -1.1340700000e1 -0.543800000000
* f-type functions
    6    6
          7.16870600
          2.86748200
          1.14699300
          0.45879700
          0.18351800
          0.07340700
  0.010071960000 -0.072281530000  0.179665490000 -0.119295230000  0.109989250000 -1.395185630000
  0.190007900000  0.466681200000 -0.985692730000  1.092487820000  0.286763860000  1.150218470000
  0.534683010000  0.494704870000  0.584562130000 -1.594169230000 -0.740267210000 -0.713993130000
  0.388314560000 -0.642242200000  0.500695780000  1.380600100000  1.213046960000  0.529110640000
  0.120017660000 -0.362353590000 -0.787885620000 -0.532986970000 -1.621681430000 -0.379223090000
  0.010806330000 -0.066298970000 -0.137143540000 -0.384835070000  1.341338760000  0.199642460000
    0
* g-type functions
    4    4
          3.89770700
          1.55908300
          0.62363320
          0.24945320
  0.090053310000 -0.277654660000  0.689227960000 -1.050268840000
  0.625100330000 -0.656712330000 -0.199937250000  1.336940250000
  0.405164010000  0.715052800000 -0.673505820000 -1.233019020000
  0.100395580000  0.360686790000  0.961133500000  0.774176110000
    0
* h-type functions
    2    2
          1.94880000
          0.77950000
  0.703481520000 -0.932752250000
  0.434644460000  1.084434050000
    0

/Rh.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
RHODIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Rh Rhodium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (8/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            2p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Rh  4F(d8s1)   0.000  CASPT2   1/6                      *
*              Rh  2F(d8s1)   0.000  CASPT2   1/6                      *
*              Rh  2D(d9s0)   0.000  CASPT2   1/6                      *
*              Rh+ 3F(d8s0)   0.000  CASPT2   1/6                      *
*              Rh- 3F(d8s2)   0.000  CASPT2   1/6                      *
*              Rh  4F(d8s1)   0.010  CASPT2   1/6                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Rh,4F)     2F   2D(d9)   P  3F    M 3F   *
* MB: 5s4p2d          -4780.47274376   0.690   -       6.785  -0.082(+)*
* DZP:6s5p3d1f        -4780.85790545   0.601   0.610   7.359   0.749   *
* TZP:7s6p4d2f1g      -4781.02271231   0.354   0.538   7.504   0.949   *
* QZP:8s7p5d3f2g      -4781.06501346   0.334   0.531   7.510   1.014   *
* large:10s9p9d6f4g   -4781.08329224   0.334   0.512   7.520   1.058   *
* Primitive:          -4781.08405506   0.336   0.513   7.520   1.058   *
* Expt.(J-averaged)     	       0.342   0.633   7.479   1.137   *
* (+) only 4d,5s,5p active                                             *
* Orbital energies from d8s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
    45.0   5
* s-type functions
   21   10
   25045890.40000000
    3516802.14000000
     711829.43700000
     177418.74500000
      51373.05910000
      16667.30800000
       5911.28535000
       2247.42075000
        901.28539100
        377.30459400
        162.80154100
         69.43719140
         31.55575140
         14.52946860
          6.69166287
          3.03807343
          1.29801277
          0.51264782
          0.17962134
          0.05365590
          0.02146236
  0.000219810000 -0.000073940000  0.000031830000 -0.000013020000  0.000003160000 -0.000004940000  0.000012450000 -0.000015350000  0.000021190000 -0.000043420000
  0.000646740000 -0.000217840000  0.000093800000 -0.000038380000  0.000009300000 -0.000014560000  0.000036610000 -0.000045030000  0.000062480000 -0.000130010000
  0.001832140000 -0.000618490000  0.000266410000 -0.000109030000  0.000026440000 -0.000041410000  0.000104450000 -0.000129290000  0.000177330000 -0.000356680000
  0.004708340000 -0.001597260000  0.000688430000 -0.000281610000  0.000068260000 -0.000106720000  0.000267460000 -0.000326640000  0.000459290000 -0.000991840000
  0.011719350000 -0.004006920000  0.001729110000 -0.000708380000  0.000171910000 -0.000269680000  0.000684310000 -0.000858080000  0.001150620000 -0.002152580000
  0.028847160000 -0.010029550000  0.004337420000 -0.001773640000  0.000429540000 -0.000669940000  0.001663450000 -0.001989500000  0.002905530000 -0.006931870000
  0.070470120000 -0.025223640000  0.010956660000 -0.004500480000  0.001093730000 -0.001721750000  0.004424290000 -0.005695890000  0.007305150000 -0.011534740000
  0.162584190000 -0.062162080000  0.027247380000 -0.011151820000  0.002697660000 -0.004191860000  0.010252850000 -0.011836880000  0.018456260000 -0.050977620000
  0.311668150000 -0.136313990000  0.060999830000 -0.025258060000  0.006156630000 -0.009750980000  0.025592600000 -0.034370770000  0.041301010000 -0.046543150000
  0.381855840000 -0.222201380000  0.103880910000 -0.042839060000  0.010337780000 -0.015905330000  0.037276750000 -0.038525250000  0.073869150000 -0.280640880000
  0.187119930000 -0.115147140000  0.057336620000 -0.025150560000  0.006336430000 -0.010782260000  0.035249750000 -0.065143700000  0.035765150000  0.275558070000
  0.011829140000  0.426804200000 -0.287752700000  0.131483320000 -0.032931110000  0.054564830000 -0.164236430000  0.277198320000 -0.262169370000 -0.222169490000
  0.002294590000  0.612168570000 -0.611904630000  0.287797630000 -0.070037830000  0.106433570000 -0.223128100000  0.137353850000 -0.601326910000  3.809716400000
 -0.001765370000  0.139686590000  0.070140190000 -0.024572750000  0.002365760000  0.001948040000 -0.090487840000  0.385435260000  0.569006020000 -9.830507140000
  0.001088810000  0.006621640000  0.901774940000 -0.787562920000  0.224166860000 -0.394187400000  1.366289280000 -2.883169040000  2.891801260000 12.340207880000
 -0.000633940000 -0.001655520000  0.310090580000 -0.302099310000  0.067838380000 -0.061991590000 -0.571499320000  3.908339060000 -6.836334370000 -9.904444590000
  0.000310930000  0.000902090000 -0.003852870000  0.977973870000 -0.341729290000  0.764223370000 -2.091064390000 -1.465985270000  7.632734780000  5.920166750000
 -0.000133200000 -0.000510090000  0.005474950000  0.439097460000 -0.339711950000  0.057162990000  2.382238920000 -1.638669400000 -5.918400900000 -2.983742280000
  0.000053450000  0.000203000000 -0.001773150000 -0.007419170000  0.354675220000 -0.951343080000 -0.131244830000  2.991837430000  3.744446010000  1.369513080000
 -0.000023010000 -0.000087270000  0.000754170000  0.008888820000  0.712389890000 -0.536465540000 -1.569365790000 -2.908114960000 -2.323317080000 -0.674333100000
  0.000008540000  0.000033170000 -0.000283230000 -0.002594630000  0.179895380000  1.300795480000  1.214301950000  1.509896070000  1.026553300000  0.268918190000
    5
 -8.5744660000e2 -1.2733130000e2 -2.4046500000e1 -3.713900000000 -0.238700000000
* p-type functions
   18    9
     653796.04000000
      95338.47540000
      20976.57770000
       5974.87139000
       2047.98601000
        798.61604500
        341.13701400
        155.52382700
         74.12431860
         36.38716630
         17.76492890
          8.73040822
          4.33419529
          1.96316312
          0.88046209
          0.35864406
          0.14345762
          0.05738304
  0.000034750000 -0.000015520000  0.000005970000 -0.000002640000  0.000006000000 -0.000006920000  0.000009890000 -0.000014030000  0.000024750000
  0.000154360000 -0.000069000000  0.000026540000 -0.000011730000  0.000026540000 -0.000029690000  0.000040480000 -0.000063490000  0.000132850000
  0.000653890000 -0.000293090000  0.000113030000 -0.000050070000  0.000114020000 -0.000136490000  0.000205930000 -0.000261250000  0.000351770000
  0.002685530000 -0.001207380000  0.000464150000 -0.000205090000  0.000462170000 -0.000494720000  0.000623270000 -0.001136230000  0.002900640000
  0.010458350000 -0.004742460000  0.001834970000 -0.000813880000  0.001859980000 -0.002304130000  0.003645390000 -0.004221120000  0.004059000000
  0.036746090000 -0.016897520000  0.006515720000 -0.002879940000  0.006484510000 -0.006763560000  0.008087170000 -0.016357210000  0.046584220000
  0.108371560000 -0.051482710000  0.020103980000 -0.008937730000  0.020525150000 -0.026116240000  0.042765210000 -0.047582130000  0.038669860000
  0.245272930000 -0.122056930000  0.047663350000 -0.021114640000  0.047586080000 -0.047693030000  0.052185870000 -0.127738550000  0.421067840000
  0.375992940000 -0.199737660000  0.080124360000 -0.035864940000  0.083322840000 -0.116761720000  0.213262960000 -0.182550350000 -0.142988330000
  0.309595680000 -0.129306070000  0.045901060000 -0.019682230000  0.040385320000  0.006930850000 -0.140504930000 -0.041777420000  0.878108500000
  0.095528900000  0.229919130000 -0.119390680000  0.057305110000 -0.145755700000  0.098007590000  0.060623790000  0.730656350000 -4.521746300000
  0.004756660000  0.546178050000 -0.322454240000  0.150661800000 -0.349726590000  0.649069550000 -1.586794190000  0.874015770000  7.714584120000
  0.001315100000  0.332726100000 -0.151112130000  0.071317010000 -0.148381450000 -0.438486550000  2.642574740000 -3.779285500000 -7.288465610000
 -0.000526420000  0.042388850000  0.455644180000 -0.342986920000  1.311279560000 -1.367820590000 -1.166878010000  5.213038460000  4.970468790000
  0.000201420000 -0.000696250000  0.579249480000 -0.281808740000 -0.476673650000  2.036106910000 -1.152798300000 -4.785722620000 -2.999936700000
 -0.000111880000  0.000856870000  0.169023820000  0.273303860000 -0.928056880000 -0.635397340000  2.572444620000  3.517182830000  1.630841380000
  0.000045060000 -0.000266900000 -0.001106690000  0.544653220000  0.227925290000 -1.099669260000 -2.544268300000 -2.200734740000 -0.841010190000
 -0.000014420000  0.000080530000  0.002584890000  0.376165260000  0.611893030000  1.133234920000  1.254709940000  0.848097760000  0.288756560000
    3
 -1.1393970000e2 -1.9514600000e1 -2.341700000000
* d-type functions
   13    8
        901.28539100
        377.30459400
        162.80154100
         69.43719140
         31.55575140
         14.52946860
          6.69166287
          3.03807343
          1.29801277
          0.51264782
          0.17962134
          0.07184853
          0.02873941
  0.001096820000 -0.000333480000  0.000383630000 -0.000557140000  0.000761850000 -0.000337980000  0.000493200000 -0.001157050000
  0.004018120000 -0.001210750000  0.001216820000 -0.000948110000  0.001765450000 -0.006379570000  0.011945230000 -0.000529780000
  0.023118510000 -0.007072090000  0.008017900000 -0.011054780000  0.015588780000 -0.011589870000  0.019979790000 -0.023050930000
  0.087719430000 -0.026947600000  0.028284430000 -0.027983870000  0.045937520000 -0.111471090000  0.211623530000 -0.042747040000
  0.228721750000 -0.071497870000  0.081269800000 -0.112093410000  0.162464740000 -0.133750430000  0.211808400000 -0.207257430000
  0.390255790000 -0.117216950000  0.118705850000 -0.105035370000  0.174058260000 -0.480461940000  0.722343030000  0.125368020000
  0.369629500000 -0.089448900000  0.116682500000 -0.240716060000  0.182422130000  0.811606280000 -2.433784080000  0.408557920000
  0.133932610000  0.145278910000 -0.251105930000  0.707954680000 -1.389479630000  0.277344530000  2.765300420000 -0.814835670000
  0.010554940000  0.415977130000 -0.582729180000  0.243761340000  1.376809760000 -1.365118870000 -2.022907670000  0.958668780000
  0.001410710000  0.436996300000  0.185402200000 -1.016328770000 -0.243053550000  1.658511720000  1.188986300000 -1.061118160000
  0.000128280000  0.235861290000  0.610483540000  0.313294760000 -0.803577620000 -1.521660160000 -0.533950160000  1.502285650000
  0.000163870000  0.031614560000  0.197751500000  0.497572740000  0.827004550000  0.802984810000 -0.086231440000 -2.018013190000
 -0.000032170000  0.008804610000  0.038061240000  0.076633920000  0.087451830000  0.171514740000  0.412378050000  1.535055620000
    2
 -1.2263500000e1 -0.430500000000
* f-type functions
    6    6
          8.12834300
          3.25133700
          1.30053500
          0.52021400
          0.20808500
          0.08323400
  0.010327800000 -0.073581330000  0.195738200000 -0.175375740000  0.071088260000 -1.389544400000
  0.170887290000  0.431994340000 -0.961720690000  1.182127700000  0.324473120000  1.086653210000
  0.526497710000  0.547915190000  0.493721410000 -1.637335240000 -0.751444290000 -0.636231020000
  0.404019930000 -0.633312940000  0.590751180000  1.375693450000  1.205602330000  0.460612480000
  0.130355140000 -0.371572680000 -0.817583810000 -0.525240660000 -1.617996930000 -0.327013330000
  0.014062390000 -0.071472970000 -0.135144450000 -0.363786480000  1.350494050000  0.175302900000
    0
* g-type functions
    4    4
          4.32589200
          1.73035700
          0.69214200
          0.27685600
  0.074330730000 -0.251704980000  0.643640380000 -1.086345860000
  0.615942560000 -0.692106850000 -0.116503510000  1.333202430000
  0.424900460000  0.710578610000 -0.740409900000 -1.189840820000
  0.099479250000  0.365752060000  0.991729560000  0.732185500000
    0
* h-type functions
    2    2
          2.16290000
          0.86510000
  0.686330690000 -0.945411330000
  0.454387580000  1.076282640000
    0

/Pd.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
PALLADIUM (21s,18p,13d,6f,4g,2h) -> [10s,9p,9d,6f,4g,2h]
************************************************************************
* Pd Palladium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (10/14).  CASPT2 Correlation of 4p         *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Pd  1S(d10s0)  0.000  CASPT2   1/5                      *
*              Pd  3D(d9s1)   0.000  CASPT2   1/5                      *
*              Pd+ 2D(d9s0)   0.000  CASPT2   1/5                      *
*              Pd- 2S(d10s1)  0.000  CASPT2   1/5                      *
*              Pd  1S(d10s0)  0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p9d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Pd,1S) 3D(d9s1)   IP       EA             *
* MB: 5s4p2d         -5041.93684754   1.077   7.762  -0.232(+)         *
* DZP:6s5p3d1f       -5042.35372082   0.904   8.489   0.067	       *
* TZP:7s6p4d2f1g     -5042.50211840   0.865   8.450   0.321	       *
* QZP:8s7p5d3f2g     -5042.54246345   0.874   8.460   0.401	       *
* large:10s9p9d6f4g  -5042.55924161   0.867   8.474   0.461	       *
* Primitive:         -5042.55942579   0.867   8.474   0.461	       *
* Expt.(J-averaged) Expt:*	      0.875   8.502   0.562	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 26.14(CASSCF),  26.53(CASPT2/FFPT)                   *
* Orbital energies from d9s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
    46.0   5
* s-type functions
   21   10
   25334367.10000000
    3578951.86000000
     726332.64400000
     181170.38600000
      52448.72180000
      17003.89280000
       6024.25525000
       2287.00833000
        915.29315900
        382.21707800
        164.38936200
         69.91293000
         31.64606660
         14.54250260
          6.69823863
          3.00561105
          1.28640317
          0.50011603
          0.16996704
          0.04801057
          0.01920423
  0.000234110000 -0.000079050000  0.000034220000 -0.000014130000  0.000002790000 -0.000003370000  0.000010300000 -0.000014550000  0.000019250000 -0.000035840000
  0.000683010000 -0.000230970000  0.000100000000 -0.000041290000  0.000008160000 -0.000009850000  0.000030040000 -0.000042240000  0.000056330000 -0.000107740000
  0.001929490000 -0.000653960000  0.000283230000 -0.000116990000  0.000023130000 -0.000027930000  0.000085440000 -0.000121350000  0.000159130000 -0.000286460000
  0.004942260000 -0.001683740000  0.000729720000 -0.000301250000  0.000059530000 -0.000071880000  0.000218230000 -0.000303520000  0.000412450000 -0.000839960000
  0.012261850000 -0.004210540000  0.001827040000 -0.000755410000  0.000149500000 -0.000180410000  0.000556030000 -0.000805410000  0.001022220000 -0.001606740000
  0.030059890000 -0.010505190000  0.004568900000 -0.001885470000  0.000372220000 -0.000449690000  0.001349420000 -0.001815400000  0.002604980000 -0.006222490000
  0.073088290000 -0.026304880000  0.011492220000 -0.004764680000  0.000944610000 -0.001139180000  0.003564490000 -0.005372200000  0.006388010000 -0.006925500000
  0.167621600000 -0.064608690000  0.028494720000 -0.011769940000  0.002320170000 -0.002805440000  0.008257620000 -0.010469060000  0.016517870000 -0.048883040000
  0.318120750000 -0.140616800000  0.063355410000 -0.026490690000  0.005270130000 -0.006349500000  0.020369090000 -0.032653080000  0.035157370000 -0.009316710000
  0.380260190000 -0.225272670000  0.106194700000 -0.044204680000  0.008683720000 -0.010526020000  0.029208960000 -0.029917050000  0.065302050000 -0.296653480000
  0.176158270000 -0.099188480000  0.049406430000 -0.022098670000  0.004608270000 -0.005458420000  0.024842000000 -0.067104260000  0.020906340000  0.433564160000
  0.009020350000  0.462001150000 -0.319326620000  0.147941060000 -0.030304690000  0.036274500000 -0.133377580000  0.282238000000 -0.198961340000 -0.929681610000
  0.002500220000  0.594897300000 -0.613773940000  0.293128080000 -0.057933370000  0.071339990000 -0.166194290000  0.022526560000 -0.574562370000  4.985166770000
 -0.001867060000  0.116671420000  0.153115470000 -0.071957620000  0.011067190000 -0.016371190000 -0.079265290000  0.655485910000  0.408212580000 -1.0916900690e1
  0.001125530000  0.006803340000  0.910593890000 -0.848647800000  0.199223970000 -0.236134790000  1.039730690000 -3.184261010000  3.034102220000 12.760347230000
 -0.000638540000 -0.002447450000  0.252955810000 -0.162228430000  0.017370360000 -0.051492250000 -0.176848320000  4.035404300000 -6.898440090000 -9.772078910000
  0.000310310000  0.001220730000 -0.004318620000  1.004353310000 -0.289627760000  0.475275130000 -2.122725920000 -1.280761360000  7.498235590000  5.673507620000
 -0.000127970000 -0.000618710000  0.004264030000  0.361003960000 -0.250810580000  0.121018370000  1.928293470000 -1.848754930000 -5.580282740000 -2.769714010000
  0.000049430000  0.000236220000 -0.001234460000 -0.008040310000  0.357400790000 -0.432133420000  0.500004620000  2.820210080000  3.408105350000  1.252890530000
 -0.000021270000 -0.000103390000  0.000526440000  0.006237850000  0.340521160000 -1.434894120000 -1.739707430000 -2.403797090000 -2.048691880000 -0.619643870000
  0.000008200000  0.000039950000 -0.000202310000 -0.002378660000  0.548611530000  1.701098000000  1.016553230000  1.125781680000  0.878583280000  0.250565800000
    5
 -8.9918070000e2 -1.3449910000e2 -2.5684800000e1 -3.991800000000 -0.238700000000
* p-type functions
   18    9
     722403.95000000
     105149.87600000
      23007.43860000
       6505.29955000
       2214.90691000
        859.19770300
        365.55385900
        166.16842400
         79.02631740
         38.73164010
         18.90087630
          9.29594738
          4.62479714
          2.10154947
          0.93723320
          0.37833009
          0.15133203
          0.06053281
  0.000034950000 -0.000015720000  0.000006110000 -0.000004460000  0.000006720000 -0.000007960000  0.000009900000 -0.000013480000  0.000025750000
  0.000153470000 -0.000069100000  0.000026850000 -0.000019610000  0.000029330000 -0.000033400000  0.000040420000 -0.000061130000  0.000130860000
  0.000643830000 -0.000290670000  0.000113240000 -0.000082640000  0.000125610000 -0.000156100000  0.000200270000 -0.000241570000  0.000386860000
  0.002624930000 -0.001188780000  0.000461760000 -0.000337580000  0.000500260000 -0.000535510000  0.000617440000 -0.001094790000  0.002704980000
  0.010185710000 -0.004651930000  0.001818370000 -0.001326850000  0.002035480000 -0.002648210000  0.003500580000 -0.003785490000  0.004877810000
  0.035830810000 -0.016593420000  0.006465120000 -0.004736240000  0.006989190000 -0.007194170000  0.008021920000 -0.015875560000  0.042683020000
  0.106233120000 -0.050800890000  0.020041520000 -0.014663090000  0.022730450000 -0.030644910000  0.041526780000 -0.042777770000  0.052018430000
  0.242405970000 -0.121434850000  0.047923790000 -0.035328340000  0.051987590000 -0.050444910000  0.053416800000 -0.127406130000  0.383745110000
  0.375547680000 -0.200807690000  0.081392620000 -0.059840650000  0.095525150000 -0.145413330000  0.210795910000 -0.162181410000 -0.003779990000
  0.313422320000 -0.133703580000  0.048268080000 -0.034957220000  0.038064630000  0.042072300000 -0.143049790000 -0.076906690000  0.593279780000
  0.098256210000  0.226932910000 -0.119946730000  0.105842910000 -0.169937830000  0.072620910000  0.028026500000  0.828874770000 -4.177758690000
  0.004955060000  0.549134890000 -0.329601680000  0.246536830000 -0.412353200000  0.882458090000 -1.570239660000  0.543208200000  7.470374140000
  0.001322370000  0.332884540000 -0.149526380000  0.114525910000 -0.012134980000 -1.019150630000  3.000585150000 -3.296433380000 -7.190152260000
 -0.000548420000  0.042175680000  0.465453860000 -0.707797080000  1.459032770000 -0.798416400000 -2.156542440000  4.820908830000  4.915340740000
  0.000196800000 -0.000475510000  0.574343620000 -0.185754290000 -1.098580070000  2.141837860000  0.087288110000 -4.627347040000 -2.957750690000
 -0.000114830000  0.000858100000  0.166510080000  0.636547630000 -0.552811850000 -1.557550040000  1.714129760000  3.663685300000  1.649561370000
  0.000044890000 -0.000244000000 -0.000638390000  0.417974490000  0.671177160000 -0.142633920000 -2.364556690000 -2.528154810000 -0.895643610000
 -0.000014900000  0.000079940000  0.002833860000  0.133033150000  0.368435700000  0.870859120000  1.419269800000  1.064131440000  0.321552900000
    3
 -1.2043670000e2 -2.0921000000e1 -2.569600000000
* d-type functions
   13    9
        915.29315900
        382.21707800
        164.38936200
         69.91293000
         31.64606660
         14.54250260
          6.69823863
          3.00561105
          1.28640317
          0.50011603
          0.16996704
          0.06798682
          0.02719472
  0.001194080000 -0.000372800000  0.000410860000 -0.000546060000  0.000787770000 -0.000462610000  0.000698250000 -0.001152210000  0.008543100000
  0.004417540000 -0.001386540000  0.001401450000 -0.001332960000  0.002386010000 -0.006494230000  0.011087560000 -0.002679240000 -0.001612200000
  0.025221440000 -0.007939850000  0.008677440000 -0.011187730000  0.016678190000 -0.014216750000  0.023140950000 -0.024654700000  0.168642770000
  0.095342130000 -0.030415570000  0.031660370000 -0.033667490000  0.055927510000 -0.115944330000  0.202793570000 -0.078310750000  0.222613660000
  0.243720250000 -0.078382600000  0.086185640000 -0.112089410000  0.170819040000 -0.151657540000  0.226236890000 -0.220676820000  1.247843460000
  0.400471300000 -0.124660350000  0.124384320000 -0.117980540000  0.190096810000 -0.433672550000  0.565054680000  0.038345070000 -3.029561930000
  0.355266500000 -0.078404410000  0.090391080000 -0.154411010000  0.062045700000  0.862786020000 -2.142683880000  0.738732370000  3.111815230000
  0.113678710000  0.181428630000 -0.296241710000  0.661615110000 -1.273812770000  0.119350400000  2.488381330000 -1.270964530000 -2.121800900000
  0.009161200000  0.424910500000 -0.526743770000  0.164896600000  1.334350410000 -1.211562080000 -1.767646920000  1.360441160000  1.165252480000
  0.004367270000  0.418250860000  0.230571580000 -0.917580140000 -0.225915180000  1.520350610000  0.896796220000 -1.328790080000 -0.596752860000
  0.001325810000  0.223643100000  0.579747410000  0.234407780000 -0.771878030000 -1.335077960000 -0.156170520000  1.679131480000  0.380518370000
  0.000415370000  0.029484910000  0.198466300000  0.520634800000  0.714938800000  0.553370820000 -0.530476010000 -2.049573300000 -0.288414970000
  0.000010750000  0.011733810000  0.056959720000  0.126583090000  0.159637000000  0.322305820000  0.685073290000  1.396391220000  0.140140670000
    2
 -1.3352300000e1 -0.467400000000
* f-type functions
    6    6
          8.16068100
          3.26427300
          1.30570900
          0.52228300
          0.20891300
          0.08356500
  0.014787920000 -0.067817320000  0.168981220000 -0.122259060000  0.095851020000 -1.397487510000
  0.186550970000  0.477206750000 -0.969679290000  1.086450140000  0.320110880000  1.156978640000
  0.532059070000  0.494072780000  0.595578020000 -1.567887140000 -0.794036010000 -0.707683780000
  0.391514550000 -0.659165240000  0.473060670000  1.324724590000  1.280346390000  0.515488490000
  0.119892210000 -0.333689040000 -0.756146830000 -0.455270500000 -1.669550050000 -0.363428730000
  0.014905950000 -0.077041930000 -0.177308560000 -0.438576030000  1.321270090000  0.186466210000
    0
* g-type functions
    4    4
          4.26915500
          1.70766200
          0.68306400
          0.27322600
  0.084614720000 -0.299586050000  0.731056990000 -1.015846960000
  0.620152030000 -0.653609920000 -0.279103570000  1.326539970000
  0.423253290000  0.741230110000 -0.579733790000 -1.258868170000
  0.081346570000  0.323872600000  0.935550120000  0.822520170000
    0
* h-type functions
    2    2
          2.13450000
          0.85380000
  0.616997500000 -0.992100150000
  0.530138270000  1.041106160000
    0

/Ag.ANO-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
SILVER (21s,18p,13d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
************************************************************************
* Ag Silver atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (11/14).  CASPT2 Correlation of 4p         *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Ag  2S(d10s1)  0.000  CASPT2   1/5                      *
*              Ag  2D(d9s2)   0.000  CASPT2   1/5                      *
*              Ag+ 1S(d10s0)  0.000  CASPT2   1/5                      *
*              Ag- 1S(d10s2)  0.000  CASPT2   1/5                      *
*              Ag  2S(d10s1)  0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Ag,2S)  2D(d9s2)  IP      EA              *
* MB: 5s4p2d         -5311.90048326   4.482   6.581  -0.043(+)         *
* DZP:6s5p3d1f       -5312.26745136   3.842   7.298   0.913	       *
* TZP:7s6p4d2f1g     -5312.41610651   3.821   7.628   1.134	       *
* QZP:8s7p5d3f2g     -5312.45039801   3.783   7.661   1.235	       *
* large:10s9p8d6f4g  -5312.46421360   3.761   7.676   1.282	       *
* Primitive:         -5312.46504966   3.761   7.675   1.147	       *
* Expt.(J-averaged) Expt:*	      3.971   7.576   1.302	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 72.90(CASSCF)(only 5s active),  36.69(CASPT2/FFPT)   *
* Orbital energies from d10s1                                          *
************************************************************************
Options
OrbitalEnergies
EndOptions
    47.0   5
* s-type functions
   21   10
   26432394.50000000
    3777215.23000000
     770956.21000000
     192774.00500000
      55850.66760000
      18103.50190000
       6409.46968000
       2430.90956000
        971.77404500
        405.34546400
        174.26304900
         74.07506010
         33.53951200
         15.43331220
          7.13057532
          3.20721794
          1.38121938
          0.54025268
          0.18455348
          0.05022576
          0.02009030
  0.000243270000 -0.000082470000  0.000035900000 -0.000015060000  0.000003450000 -0.000004490000  0.000011220000 -0.000013260000  0.000023390000 -0.000041610000
  0.000699780000 -0.000237580000  0.000103440000 -0.000043380000  0.000009940000 -0.000012930000  0.000032270000 -0.000038020000  0.000067380000 -0.000122510000
  0.001968020000 -0.000669680000  0.000291660000 -0.000122360000  0.000028050000 -0.000036500000  0.000091360000 -0.000108320000  0.000190090000 -0.000329690000
  0.005012230000 -0.001714430000  0.000747200000 -0.000313330000  0.000071790000 -0.000093280000  0.000232230000 -0.000271740000  0.000486810000 -0.000929860000
  0.012362970000 -0.004262690000  0.001860060000 -0.000781110000  0.000179160000 -0.000233410000  0.000587410000 -0.000705180000  0.001214600000 -0.001904330000
  0.030098860000 -0.010561400000  0.004619400000 -0.001936440000  0.000443360000 -0.000574920000  0.001419750000 -0.001627230000  0.003008870000 -0.006557110000
  0.072698630000 -0.026270180000  0.011541550000 -0.004859490000  0.001116100000 -0.001457970000  0.003710830000 -0.004572110000  0.007583880000 -0.009202480000
  0.166092680000 -0.064220990000  0.028484160000 -0.011950880000  0.002733670000 -0.003533010000  0.008607870000 -0.009511540000  0.018603010000 -0.049058000000
  0.315733890000 -0.139739380000  0.063296790000 -0.026867220000  0.006188720000 -0.008121000000  0.021075930000 -0.027074150000  0.042448360000 -0.027289870000
  0.380782410000 -0.224823700000  0.106529510000 -0.045032580000  0.010281290000 -0.013160380000  0.030804340000 -0.030155190000  0.071045640000 -0.281841980000
  0.179880780000 -0.102988230000  0.051499980000 -0.023284280000  0.005554840000 -0.007824950000  0.025786110000 -0.048226530000  0.038716040000  0.350405830000
  0.009896580000  0.455508830000 -0.316358940000  0.148659180000 -0.035158620000  0.047547140000 -0.138039290000  0.217663800000 -0.275728020000 -0.572799690000
  0.002505600000  0.598654170000 -0.619470040000  0.300880630000 -0.069519180000  0.087244710000 -0.183295980000  0.101670870000 -0.569027070000  4.382817430000
 -0.001865320000  0.120240770000  0.144849550000 -0.069290500000  0.013241080000 -0.009993660000 -0.054952950000  0.330311750000  0.391839370000 -1.0429628370e1
  0.001024820000  0.007111130000  0.915313900000 -0.868792290000  0.235391320000 -0.333410410000  1.103516590000 -2.207001250000  3.377005740000 12.655753320000
 -0.000668820000 -0.002406170000  0.255143870000 -0.158070580000  0.020572340000 -0.006011380000 -0.375896340000  2.545598950000 -7.444167400000 -9.937996940000
  0.000428960000  0.001002990000 -0.003913110000  1.014227010000 -0.343360200000  0.578399550000 -1.960760100000  0.084379210000  7.706833410000  5.805977200000
 -0.000095260000 -0.000694650000  0.004324170000  0.354394490000 -0.289032540000  0.166059020000  2.060042740000 -2.695980270000 -5.249864000000 -2.741983750000
  0.000065210000  0.000209780000 -0.001178640000 -0.008560180000  0.400559320000 -1.009325970000  0.166887450000  3.221853360000  2.820069220000  1.146976860000
 -0.000160930000  0.000096510000  0.000360570000  0.008189420000  0.728756080000 -0.421500980000 -1.771676800000 -2.838578060000 -1.578262500000 -0.530391790000
  0.000132570000 -0.000134110000 -0.000072530000 -0.003497950000  0.110526000000  1.255494150000  1.324798730000  1.516873330000  0.713930420000  0.220151240000
    5
 -9.4199140000e2 -1.4187400000e2 -2.7365500000e1 -4.271700000000 -0.238000000000
* p-type functions
   18    9
     808951.84500000
     117533.55000000
      25567.69730000
       7171.53526000
       2423.57706000
        934.64914000
        395.88002700
        179.36274400
         85.09627900
         41.64471330
         20.33803650
         10.01098450
          4.98857747
          2.27373513
          1.01456283
          0.40945662
          0.16378265
          0.06551304
  0.000034710000 -0.000015720000  0.000006220000 -0.000002680000  0.000006020000 -0.000006880000  0.000010530000 -0.000013990000  0.000025660000
  0.000150500000 -0.000068230000  0.000026970000 -0.000011600000  0.000026070000 -0.000029240000  0.000042980000 -0.000060550000  0.000129850000
  0.000624440000 -0.000283850000  0.000112460000 -0.000048470000  0.000108980000 -0.000127560000  0.000205530000 -0.000255460000  0.000368940000
  0.002524440000 -0.001151230000  0.000454850000 -0.000195380000  0.000439570000 -0.000479240000  0.000655550000 -0.001014250000  0.002675300000
  0.009754850000 -0.004484990000  0.001782750000 -0.000769690000  0.001730700000 -0.002076770000  0.003517140000 -0.004126020000  0.004375280000
  0.034367340000 -0.016019440000  0.006348530000 -0.002727490000  0.006147310000 -0.006588540000  0.008572650000 -0.014229940000  0.042543900000
  0.102634660000 -0.049359940000  0.019801020000 -0.008573700000  0.019331620000 -0.023695990000  0.041664680000 -0.047902230000  0.044425540000
  0.237055380000 -0.119411050000  0.047939300000 -0.020643910000  0.046791580000 -0.049108160000  0.059433780000 -0.111450990000  0.392319210000
  0.373712800000 -0.200887710000  0.082792890000 -0.036177920000  0.081816360000 -0.107543860000  0.212286850000 -0.214743340000 -0.034540440000
  0.319876120000 -0.141387670000  0.052621440000 -0.021755240000  0.048204650000 -0.017973150000 -0.104990180000  0.012517290000  0.741103750000
  0.103954880000  0.215805920000 -0.117197990000  0.055393810000 -0.150634110000  0.141157300000 -0.021779730000  0.556965040000 -4.432425430000
  0.005663870000  0.550148830000 -0.336741240000  0.154918690000 -0.336536740000  0.534696820000 -1.462815770000  1.220129400000  7.680395200000
  0.001327670000  0.340831620000 -0.158424700000  0.064035520000 -0.137724140000 -0.281404430000  2.385501610000 -4.179838640000 -7.238982890000
 -0.000566240000  0.044344350000  0.470582960000 -0.336724970000  1.216744770000 -1.367457550000 -0.722186110000  5.459364000000  4.800626280000
  0.000196930000 -0.000465160000  0.579424050000 -0.265385410000 -0.387870200000  1.748573240000 -1.591516730000 -4.800154200000 -2.758194970000
 -0.000116180000  0.000880550000  0.160425380000  0.286664790000 -0.886589320000 -0.169527250000  2.794612450000  3.400563750000  1.437931120000
  0.000046630000 -0.000267990000 -0.002101190000  0.466476510000  0.060907490000 -1.465819950000 -2.520702220000 -2.054428580000 -0.720494320000
 -0.000014910000  0.000080480000  0.002559170000  0.447956040000  0.713336770000  1.229407080000  1.147225630000  0.756106340000  0.239497750000
    3
 -1.2709980000e2 -2.2372800000e1 -2.744500000000
* d-type functions
   13    8
        971.77404500
        405.34546400
        174.26304900
         74.07506010
         33.53951200
         15.43331220
          7.13057532
          3.20721794
          1.38121938
          0.54025268
          0.18455348
          0.07382139
          0.02952855
  0.001190000000 -0.000401710000  0.000496000000 -0.000678610000  0.000691220000 -0.000397960000  0.000729710000 -0.001182630000
  0.004387160000 -0.001495220000  0.001638070000 -0.001601220000  0.003238540000 -0.007494890000  0.009795780000 -0.002692400000
  0.025113330000 -0.008553820000  0.010445680000 -0.013922480000  0.015647400000 -0.013886330000  0.022560380000 -0.025268260000
  0.095280030000 -0.032974800000  0.037649620000 -0.041282440000  0.068075660000 -0.132057080000  0.184163660000 -0.081087410000
  0.244146010000 -0.084992460000  0.104750620000 -0.141588090000  0.163800820000 -0.150318770000  0.221427530000 -0.227524790000
  0.401231360000 -0.135718550000  0.145466570000 -0.135826760000  0.236763130000 -0.482448640000  0.476420080000  0.059501780000
  0.353086790000 -0.081899810000  0.104298920000 -0.160235890000 -0.170117460000  1.161878800000 -1.982904280000  0.738199930000
  0.112219440000  0.198078890000 -0.413833990000  0.967364840000 -1.020137550000 -0.450152350000  2.450952710000 -1.321730030000
  0.011724020000  0.445989460000 -0.534202340000 -0.365301720000  1.511371840000 -0.661848540000 -1.877763630000  1.435507940000
  0.007020640000  0.417710910000  0.455508770000 -0.759378080000 -0.796611120000  1.222892240000  1.065092390000 -1.382554590000
  0.002179470000  0.184034660000  0.552978670000  0.662405790000 -0.312647070000 -1.364112010000 -0.336280830000  1.694067700000
  0.000280230000  0.005164370000  0.041193340000  0.256393810000  0.759644360000  0.792927090000 -0.437872090000 -2.039198220000
 -0.000021680000  0.006056730000  0.024124520000  0.059292980000  0.090468700000  0.268365750000  0.747791370000  1.387928460000
    2
 -1.4480700000e1 -0.512100000000
* f-type functions
    6    6
          8.85711200
          3.54284500
          0.56685500
          0.22674200
          0.09069600
          0.03627800
  0.055876820000 -0.175671600000  0.081877780000 -0.043394620000  1.271357670000 -0.202314820000
 -0.449861780000  0.910168520000 -0.516689500000 -0.081423920000 -0.677753280000  0.156849260000
 -0.912602370000 -0.268224710000  0.998834340000  0.390583010000  0.107632130000 -0.239717350000
  0.196795790000 -0.506532830000 -1.297883560000 -1.047692460000 -0.045695120000  0.783518710000
 -0.173011200000  0.063951630000  0.141319420000  1.183452600000 -0.114766180000 -1.473424540000
  0.061731330000 -0.033719760000 -0.118041280000  0.195321450000  0.200002860000  1.374944430000
    0
* g-type functions
    4    4
          4.87513500
          1.95005400
          0.78002100
          0.31200800
  0.083229800000 -0.300920470000  0.638865180000 -1.075951540000
  0.616184600000 -0.671501010000 -0.187322030000  1.335557810000
  0.432299510000  0.779909660000 -0.653849850000 -1.194460580000
  0.073344760000  0.281915390000  1.007938680000  0.750001130000
    0
* h-type functions
    2    2
          2.43750000
          0.97500000
  0.628307800000 -0.984976110000
  0.518192210000  1.047103360000
    0

/Cd.ANO-rcc.Roos.21s19p13d6f4g2h.10s8p8d5f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
CADMIUM (21s,19p,13d,6f,4g,2h) -> [10s,8p,8d,5f,4g,2h]
************************************************************************
* Cd Cadmium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s,5p (2/4).  CASPT2 Correlation of 4d                  *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            3p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Cd  1S(s2p0)   0.000  CASPT2   1/4                      *
*              Cd  3P(s1p1)   0.000  CASPT2   1/4                      *
*              Cd+ 2S(s1p0)   0.000  CASPT2   1/4                      *
*              Cd  1S(s2p0)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s8p8d5f4g                              *
* Results(eV)                                                          *
* Contraction          CASPT2(Cd,2S)      3P      P 2S                 *
* MB: 5s4p2d            -5590.30965588   3.326   8.160                 *
* DZP:6s5p3d1f          -5590.59577472   3.721   8.607                 *
* TZP:7s6p4d2f1g        -5590.65853768   3.789   8.782                 *
* QZP:8s7p5d3f2g        -5590.67475870   3.776   8.807                 *
* large:10s8p8d6f4g     -5590.67999080   3.770   8.819                 *
* Primitive:            -5590.68028517   3.778   8.846                 *
* Expt.(J-averaged)   			 3.874   8.993                 *
* Polarizability: 57.37(CASSCF),  46.89(CASPT2) Others:49.7+-1.6       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    48.0   5
* s-type functions
   21   10
   27563063.30000000
    4023923.89000000
     831028.28000000
     209117.07000000
      60794.20540000
      19739.69400000
       6994.00924000
       2653.33413000
       1060.81572000
        442.59345900
        190.58565600
         81.13186460
         36.85341970
         17.01830200
          7.90105891
          3.59848804
          1.57017494
          0.62925059
          0.22361714
          0.08944686
          0.03577874
  0.000252030000 -0.000085770000  0.000037520000 -0.000015890000  0.000004070000 -0.000007300000  0.000010790000 -0.000014730000  0.000023400000 -0.000042950000
  0.000707780000 -0.000241210000  0.000105530000 -0.000044690000  0.000011450000 -0.000020540000  0.000030330000 -0.000041220000  0.000065700000 -0.000124370000
  0.001977050000 -0.000675350000  0.000295570000 -0.000125200000  0.000032090000 -0.000057560000  0.000085040000 -0.000116820000  0.000184800000 -0.000327160000
  0.004991250000 -0.001713650000  0.000750510000 -0.000317760000  0.000081430000 -0.000146100000  0.000215590000 -0.000289560000  0.000465370000 -0.000942330000
  0.012209770000 -0.004226110000  0.001853090000 -0.000785670000  0.000201420000 -0.000361240000  0.000534390000 -0.000749660000  0.001169660000 -0.001795470000
  0.029446510000 -0.010366210000  0.004556160000 -0.001928630000  0.000494160000 -0.000886940000  0.001306500000 -0.001694000000  0.002788470000 -0.006741810000
  0.070511020000 -0.025557700000  0.011281900000 -0.004795890000  0.001230300000 -0.002205690000  0.003271770000 -0.004800590000  0.007286790000 -0.007577470000
  0.160533380000 -0.062075760000  0.027658560000 -0.011720570000  0.003002950000 -0.005394540000  0.007923870000 -0.009642360000  0.016580830000 -0.051647410000
  0.307601170000 -0.135544010000  0.061622480000 -0.026409860000  0.006786310000 -0.012163800000  0.018135540000 -0.028596870000  0.041716010000 -0.011423190000
  0.382063030000 -0.221868570000  0.105382330000 -0.045023110000  0.011543820000 -0.020797840000  0.030323050000 -0.030128250000  0.060063690000 -0.313962390000
  0.193084640000 -0.119085310000  0.059897560000 -0.027118290000  0.007061480000 -0.012562110000  0.019962000000 -0.059470900000  0.063674450000  0.421089650000
  0.013356310000  0.421375740000 -0.290144730000  0.137719070000 -0.036070670000  0.064965620000 -0.101139080000  0.235168570000 -0.298273160000 -0.884732790000
  0.002154720000  0.615558560000 -0.626311790000  0.307555440000 -0.080562750000  0.148845440000 -0.217079890000  0.071804030000 -0.384376440000  5.111631390000
 -0.001749990000  0.141960170000  0.074062800000 -0.028997780000  0.006350220000 -0.021469480000  0.028790830000  0.499828260000 -0.237649300000 -1.1368642370e1
  0.001112980000  0.006839150000  0.917968930000 -0.859229440000  0.255153100000 -0.470880370000  0.771328410000 -2.600744010000  4.452080270000 13.485059600000
 -0.000666050000 -0.002017250000  0.297573900000 -0.250865370000  0.064577500000 -0.160627870000  0.219192080000  2.978453970000 -8.651641660000 -1.0502304930e1
  0.000341990000  0.001106290000 -0.004080730000  1.002507110000 -0.399279080000  1.180395000000 -2.669448140000 -0.076351800000  8.888438200000  6.181302180000
 -0.000154710000 -0.000639560000  0.005676570000  0.412708980000 -0.312104660000 -0.152627610000  2.869171880000 -3.118451400000 -6.553674220000 -3.113906530000
  0.000075630000  0.000312180000 -0.002182770000 -0.012857490000  0.271586890000 -1.436613320000 -0.264674540000  4.864252300000  4.670372610000  1.672026650000
 -0.000038510000 -0.000161990000  0.001107190000  0.010420880000  0.736460690000  0.186296230000 -1.992503560000 -4.453212430000 -3.085305270000 -0.928821290000
  0.000011450000  0.000047940000 -0.000323610000 -0.002817060000  0.219058240000  0.948840000000  1.559668490000  1.906989210000  1.109160240000  0.297029190000
    5
 -9.8609200000e2 -1.4967240000e2 -2.9299100000e1 -4.742600000000 -0.280900000000
* p-type functions
   19    8
     914994.37000000
     132787.71100000
      28725.04650000
       7990.89292000
       2678.94666000
       1026.57029000
        432.70062000
        195.35108600
         92.44711680
         45.17959810
         22.10473610
         10.88559160
          5.43069145
          2.48455863
          1.11712599
          0.45575952
          0.18230380
          0.07292152
          0.02916860
  0.000034150000 -0.000015570000  0.000006260000 -0.000001340000  0.000003390000 -0.000004780000  0.000006230000 -0.000015580000
  0.000145980000 -0.000066620000  0.000026760000 -0.000005730000  0.000014530000 -0.000020610000  0.000026090000 -0.000061360000
  0.000598230000 -0.000273700000  0.000110200000 -0.000023620000  0.000059640000 -0.000083380000  0.000112510000 -0.000303940000
  0.002395190000 -0.001099460000  0.000441490000 -0.000094490000  0.000240250000 -0.000344650000  0.000417540000 -0.000868450000
  0.009209490000 -0.004260570000  0.001721030000 -0.000369220000  0.000929770000 -0.001286930000  0.001806740000 -0.005275760000
  0.032493620000 -0.015236530000  0.006136410000 -0.001313440000  0.003347310000 -0.004840410000  0.005694920000 -0.010700840000
  0.097873660000 -0.047298220000  0.019279630000 -0.004142280000  0.010414660000 -0.014324390000  0.020729410000 -0.063658350000
  0.229516040000 -0.116131140000  0.047378410000 -0.010137760000  0.026263400000 -0.036247770000  0.052452300000 -0.045567590000
  0.370279050000 -0.199839360000  0.083680020000 -0.018044920000  0.045651390000 -0.057829580000  0.114246010000 -0.324823370000
  0.328348060000 -0.151561910000  0.058245840000 -0.012259630000  0.033437100000 -0.053570390000  0.042168010000  0.261386900000
  0.112565430000  0.197262600000 -0.110191460000  0.024280660000 -0.068308000000  0.122105700000 -0.112020490000 -0.451055140000
  0.006988550000  0.548883920000 -0.341457760000  0.078116410000 -0.193219220000  0.211735990000 -0.660016990000  3.364023760000
  0.001318430000  0.355604680000 -0.175202600000  0.036537610000 -0.134626150000  0.314988050000  0.065008030000 -6.224513020000
 -0.000580870000  0.048776080000  0.463650970000 -0.129518320000  0.494839920000 -1.247222680000  2.496812120000  5.978569090000
  0.000201220000 -0.000493840000  0.587701510000 -0.179028350000  0.442720560000  0.303188210000 -3.824452800000 -3.921984910000
 -0.000125280000  0.001013960000  0.163951620000 -0.004961210000 -0.793241150000  1.553165630000  2.924377480000  1.926974340000
  0.000058250000 -0.000359760000 -0.003772610000  0.352796610000 -0.623425470000 -1.660695670000 -1.213878490000 -0.707382000000
 -0.000027620000  0.000165140000  0.004506140000  0.533703920000  0.495220090000  0.165060200000 -0.186460250000  0.031459110000
  0.000008710000 -0.000051730000 -0.001343730000  0.250880690000  0.410090870000  0.610732900000  0.468002160000  0.125510020000
    3
 -1.3415450000e2 -2.4061400000e1 -3.117300000000
* d-type functions
   13    8
       1060.81572000
        442.59345900
        190.58565600
         81.13186460
         36.85341970
         17.01830200
          7.90105891
          3.59848804
          1.57017494
          0.62925059
          0.22361714
          0.08944685
          0.03577874
  0.001129610000 -0.000381950000  0.000495210000 -0.000592310000  0.000740550000 -0.000537710000  0.000133200000 -0.000338570000
  0.004111850000 -0.001401610000  0.001731990000 -0.001522770000  0.002062670000 -0.004910660000 -0.011870230000 -0.007657890000
  0.023722460000 -0.008094600000  0.010468510000 -0.012165380000  0.015400010000 -0.013897030000 -0.006855850000 -0.012339710000
  0.090733340000 -0.031437450000  0.039770270000 -0.039296100000  0.052476990000 -0.095010810000 -0.197934130000 -0.144217430000
  0.236477540000 -0.082638680000  0.108447770000 -0.128307890000  0.167281910000 -0.165850630000 -0.125963550000 -0.166744940000
  0.398807500000 -0.135501670000  0.161375040000 -0.129525440000  0.145959870000 -0.322422080000 -0.697833790000 -0.325673690000
  0.361950090000 -0.087086630000  0.081654980000 -0.098640700000  0.035796340000  0.518433840000  2.143970920000  1.537590450000
  0.118130180000  0.192468750000 -0.386269640000  0.710005820000 -1.080287350000  0.639005330000 -2.314314220000 -2.120512250000
  0.006573230000  0.455950100000 -0.556243810000 -0.058501010000  1.192224460000 -1.707144760000  1.423972330000  1.917824410000
  0.000830670000  0.423226110000  0.473350820000 -0.920072160000 -0.210713290000  1.823096990000 -0.453677990000 -1.556449710000
 -0.000327190000  0.159907570000  0.569014060000  0.643366120000 -0.838969530000 -1.441639550000 -0.362064520000  1.630240670000
  0.000175450000 -0.001094980000  0.017815050000  0.363731310000  0.925823580000  0.599183700000  1.040315750000 -1.838651260000
 -0.000061570000  0.004452630000  0.025280730000  0.089056070000  0.155671220000  0.300620870000 -0.964931330000  1.241773500000
    2
 -1.5843000000e1 -0.720500000000
* f-type functions
    6    5
          8.80230000
          3.52092000
          0.56334700
          0.22533800
          0.09013500
          0.03605400
  0.038164910000 -0.107051610000  0.026675370000 -0.118386750000  1.293103450000
 -0.478875460000  0.860908490000 -0.471496490000 -0.025172740000 -0.771221420000
 -0.910709100000 -0.338240190000  0.995963410000  0.371950090000  0.203535620000
  0.239076100000 -0.478146830000 -1.383366040000 -1.122368160000 -0.261084870000
 -0.169199880000  0.082577990000  0.238396180000  1.558141030000  0.227949740000
  0.062074940000 -0.034236620000 -0.126096890000 -0.233294500000 -0.058883480000
    0
* g-type functions
    4    4
          4.29974700
          0.68795900
          0.27518300
          0.11007300
  0.270857880000 -0.856030970000  0.461598270000 -0.064906950000
  0.999145920000  0.108140970000 -0.779535900000  0.219158450000
 -0.160729600000  0.529223870000  1.231834270000 -0.755988390000
  0.100275340000 -0.094938430000 -0.156594830000  1.259602850000
    0
* h-type functions
    2    2
          0.85990000
          0.34390000
  1.012433100000 -0.582825730000
 -0.024475280000  1.167950160000
    0

/In.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
INDIUM (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* In Indium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 4d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              In(2P,s2p)  0.000  CASPT2  1/4                          *
*              In(4P,sp2)  0.000  CASPT2  1/4                          *
*              In+(1S,s2)  0.000  CASPT2  1/4                          *
*              In(2P,s2p)  0.005  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(In,2P)     IP     4P                    *
* MB: 5s4p2d          -5877.0910712513  4.959  3.316                   *
* DZP:6s5p3d1f        -5877.4493217384  5.266  4.113                   *
* TZP:7s6p4d2f1g      -5877.5391036640  5.529  4.368                   *
* QZP:8s7p5d3f2g      -5877.5630429544  5.603  4.396                   *
* large:10s9p8d5f2g   -5877.5699512296  5.620  4.410                   *
* Primitive:          -5877.5722713806  5.634  4.404                   *
* Expt.                                 5.602  4.350                   *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 2P J=1/2     0.000	     IP(2P,J=1/2 to 1S, J=0): 4.24 (4.17)      *
*    J=3/2     0.261(0.274)  EA(3P,J=0 to 4S, J=3/2): 0.32 (0.3?)      *
*               	     Expt data within parenthesis	       *
*                                                                      *
* The In dimer 3Pi_u state: CASPT2 results with 5s,5p active           *
*(6/8) with and without counterpoise correction (CP).  Contraction:    *
*10s9p8d5f2g 4d correlated at the CASPT2 level, no level shift,        *
* Focktype=G1. The D_0 include spin-orbit coupling (-0.279 eV).        *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     3.119       3.123       2.959       2.970                 *
* D_0(eV)    1.033       1.018       1.151       0.829       0.77      *
* omega_e    107         107         122         121                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
    49.0   4
* s-type functions
   22   10
   29246626.80000000
    4349050.46000000
     907295.89700000
     229517.22700000
      66902.31330000
      21746.72600000
       7707.10357000
       2923.64754000
       1168.83930000
        487.77782900
        210.39175400
         89.74062600
         40.89276320
         18.94377600
          8.83300541
          4.07300477
          1.80091017
          0.74002614
          0.27282881
          0.08236298
          0.03294519
          0.01317808
  0.000257910000 -0.000088110000  0.000038730000 -0.000016630000  0.000004740000 -0.000008730000  0.000011770000 -0.000014780000  0.000024020000 -0.000019140000
  0.000708810000 -0.000242500000  0.000106610000 -0.000045770000  0.000013040000 -0.000024020000  0.000032380000 -0.000040450000  0.000065710000 -0.000054200000
  0.001967730000 -0.000674780000  0.000296770000 -0.000127440000  0.000036310000 -0.000066880000  0.000090190000 -0.000113960000  0.000185360000 -0.000142160000
  0.004926310000 -0.001697630000  0.000747140000 -0.000320720000  0.000091330000 -0.000168330000  0.000226820000 -0.000280060000  0.000454240000 -0.000402890000
  0.011953840000 -0.004153250000  0.001830050000 -0.000786550000  0.000224270000 -0.000412780000  0.000557120000 -0.000719290000  0.001173660000 -0.000775410000
  0.028559780000 -0.010084700000  0.004453950000 -0.001911700000  0.000543890000 -0.001003800000  0.001351100000 -0.001608600000  0.002594840000 -0.002806180000
  0.067796730000 -0.024641610000  0.010928940000 -0.004708850000  0.001344880000 -0.002471420000  0.003342000000 -0.004521860000  0.007435060000 -0.003302830000
  0.153852520000 -0.059445990000  0.026604300000 -0.011432580000  0.003248270000 -0.006010430000  0.008076060000 -0.008992320000  0.014348540000 -0.021024180000
  0.297608690000 -0.130370890000  0.059474850000 -0.025824090000  0.007400820000 -0.013569830000  0.018420780000 -0.026866000000  0.044760470000 -0.006167500000
  0.382644750000 -0.217754660000  0.103608030000 -0.044898840000  0.012722470000 -0.023718290000  0.031744140000 -0.028820710000  0.044321770000 -0.127632100000
  0.209353230000 -0.137254690000  0.069327260000 -0.031524670000  0.009319140000 -0.016600840000  0.023426900000 -0.060895020000  0.108553360000  0.158487520000
  0.018508340000  0.378030160000 -0.257383090000  0.123508770000 -0.036594840000  0.066450080000 -0.093740910000  0.211629170000 -0.382636790000 -0.359532420000
  0.001663180000  0.632440310000 -0.628524340000  0.312582080000 -0.089454220000  0.174476320000 -0.237569250000  0.076687810000 -0.082302570000  2.073644410000
 -0.001493210000  0.171414690000 -0.012633200000  0.020072810000 -0.011751330000  0.000453570000  0.004615240000  0.540597690000 -1.062514720000 -4.326594100000
  0.000996050000  0.007091720000  0.910760100000 -0.834637310000  0.284704560000 -0.528014970000  0.795291030000 -2.531003670000  5.760875200000  4.589989200000
 -0.000622130000 -0.001201740000  0.353316050000 -0.368715910000  0.098074400000 -0.277372820000  0.355250350000  2.680935910000 -9.897890870000 -2.845579450000
  0.000324210000  0.000727160000 -0.002277020000  0.984323730000 -0.403031030000  1.438289720000 -3.011086050000  0.253665480000  9.586101030000  0.905359090000
 -0.000144220000 -0.000474500000  0.006690720000  0.477626850000 -0.459569990000 -0.243321820000  3.378658950000 -3.139150360000 -6.538223620000  0.305466560000
  0.000060030000  0.000194520000 -0.002229860000 -0.006224460000  0.490363980000 -1.560387500000 -1.082579170000  3.940356550000  3.680859690000 -1.013254690000
 -0.000029480000 -0.000102050000  0.001139300000  0.009039100000  0.847035090000  0.757966270000 -1.415265570000 -3.969326810000 -2.226847370000  2.332943600000
  0.000017450000  0.000058930000 -0.000653820000 -0.005051690000 -0.063889880000  0.507263870000  1.799819060000  2.719203420000  1.132117180000 -3.709060410000
 -0.000005450000 -0.000018510000  0.000205010000  0.001603680000  0.037642750000 -0.029999210000 -0.287171500000 -0.487282560000 -0.086545500000  2.503294700000
    5
 -1.0313960000e3 -1.5779250000e2 -3.1380900000e1 -5.304100000000 -0.396600000000
* p-type functions
   19    9
    1193833.48000000
     173045.58900000
      37088.01190000
      10163.48130000
       3355.69619000
       1270.34787000
        530.64740700
        238.12714000
        112.27265500
         54.84186720
         27.13045990
         13.31482430
          6.63680875
          3.08681956
          1.44141655
          0.62992186
          0.15532528
          0.04785412
          0.01914164
  0.000029810000 -0.000013670000  0.000005600000 -0.000001230000  0.000002640000 -0.000004060000  0.000005750000 -0.000005740000  0.000012080000
  0.000123720000 -0.000056810000  0.000023250000 -0.000005100000  0.000010860000 -0.000016990000  0.000024570000 -0.000023030000  0.000042420000
  0.000493490000 -0.000227080000  0.000093100000 -0.000020520000  0.000044490000 -0.000067010000  0.000091710000 -0.000099770000  0.000243350000
  0.001932420000 -0.000892410000  0.000365250000 -0.000079760000  0.000167600000 -0.000270080000  0.000406260000 -0.000340940000  0.000453430000
  0.007344650000 -0.003412940000  0.001403110000 -0.000310630000  0.000681750000 -0.000998440000  0.001308990000 -0.001584310000  0.004471960000
  0.026010590000 -0.012242630000  0.005024820000 -0.001093900000  0.002275420000 -0.003754000000  0.005816790000 -0.004487530000  0.004037210000
  0.080320870000 -0.038775870000  0.016067880000 -0.003571480000  0.007901460000 -0.011360900000  0.014488060000 -0.018863130000  0.057824510000
  0.197957300000 -0.099871990000  0.041497200000 -0.009011470000  0.018514820000 -0.031456540000  0.050527280000 -0.035303370000  0.012096120000
  0.347766560000 -0.186345120000  0.079097580000 -0.017805960000  0.040491720000 -0.054799390000  0.062963980000 -0.104953520000  0.396572260000
  0.356466800000 -0.184691390000  0.075969010000 -0.015798680000  0.028303770000 -0.065022280000  0.135348700000 -0.026997260000 -0.397048870000
  0.155282530000  0.103790930000 -0.065012760000  0.012964990000 -0.015539120000  0.076756460000 -0.225715320000 -0.007854360000  0.983429300000
  0.017011800000  0.511767950000 -0.313432920000  0.077448270000 -0.194967470000  0.202790990000 -0.135341580000  0.742619450000 -4.284697580000
  0.000961770000  0.438721390000 -0.270146490000  0.053319650000 -0.078358560000  0.361020530000 -0.892301870000 -0.322950050000  7.099756970000
 -0.000331030000  0.083361570000  0.346171400000 -0.084539660000  0.129659210000 -0.840860520000  3.035810220000 -1.690378930000 -6.646165390000
  0.000074790000 -0.000465760000  0.623796470000 -0.222288010000  0.811002040000 -0.545553460000 -3.239542880000  2.838448660000  4.272237700000
 -0.000061930000  0.001376010000  0.248983730000 -0.002953150000 -0.824837570000  1.635935190000  1.422028690000 -2.074396900000 -1.762164660000
  0.000011850000 -0.000229900000  0.009373330000  0.612184860000 -0.710657020000 -1.281487420000  0.094436290000  1.438172870000  0.615092710000
 -0.000006600000  0.000122760000 -0.002022550000  0.495044850000  0.955246960000  0.515805750000 -1.026027390000 -1.841859910000 -0.488272870000
  0.000002720000 -0.000050380000  0.000747290000  0.008497810000  0.037376310000  0.296635530000  1.095337290000  1.388996700000  0.285929100000
    4
 -1.4149560000e2 -2.5890800000e1 -3.581000000000 -0.200600000000
* d-type functions
   13    8
       1168.83930000
        487.77782900
        210.39175400
         89.74062600
         40.89276320
         18.94377600
          8.83300541
          4.07300477
          1.80091017
          0.74002614
          0.27282881
          0.10913152
          0.04365261
  0.001045370000 -0.000372390000  0.000428520000 -0.000438140000  0.000705300000 -0.000684590000  0.000128870000 -0.000040960000
  0.003755640000 -0.001343000000  0.001465110000 -0.001279920000  0.001558470000 -0.003059280000  0.005294290000  0.014116680000
  0.021842100000 -0.007847750000  0.009003560000 -0.009075700000  0.014302010000 -0.015131760000  0.006526190000  0.010192350000
  0.084365070000 -0.030693890000  0.034341250000 -0.031844960000  0.043694140000 -0.068617720000  0.091891860000  0.244001040000
  0.224894400000 -0.082848700000  0.096485510000 -0.098348590000  0.157949190000 -0.177942350000  0.098806580000  0.201625670000
  0.392155360000 -0.140553800000  0.149069880000 -0.126035780000  0.137492010000 -0.226208180000  0.368724170000  0.744728910000
  0.371777040000 -0.100351910000  0.087924000000 -0.079006750000  0.116913100000  0.154745550000 -0.745909470000 -2.671938490000
  0.130895760000  0.180355910000 -0.326015500000  0.451434570000 -1.008077770000  1.105922760000  0.007946280000  3.280708120000
  0.009079800000  0.462314680000 -0.534089370000  0.293210420000  0.688731980000 -1.837099890000  1.022915250000 -2.550285970000
  0.000708840000  0.427043750000  0.360308460000 -0.876594350000  0.516624440000  1.386866200000 -1.591817240000  1.609363360000
 -0.000269790000  0.147375800000  0.572213690000  0.133177450000 -1.182649040000 -0.403661190000  1.969163830000 -1.071616590000
  0.000138890000 -0.001062530000  0.153061410000  0.670591290000  0.574208450000 -0.631162600000 -2.054810520000  0.746087270000
 -0.000049070000  0.003609590000  0.047229700000  0.167512810000  0.409337620000  0.885470450000  1.235415720000 -0.335094590000
    2
 -1.7337700000e1 -1.008200000000
* f-type functions
    5    5
          2.56827700
          1.02731000
          0.41092400
          0.16436900
          0.06574700
  0.490126760000 -0.755890620000  0.854602000000 -0.654547300000  0.186108350000
  0.500658650000  0.214702140000 -1.151614720000  1.373611420000 -0.519276340000
  0.195363840000  0.664265580000  0.346822790000 -1.635756600000  0.999571340000
 -0.000996660000  0.142878900000  0.589971730000  1.037373910000 -1.527984580000
  0.005606680000  0.022393080000  0.086340580000  0.183281440000  1.401213100000
    0
* g-type functions
    3    3
          2.85134200
          0.95450000
          0.38180000
  0.489911870000 -0.813055030000  0.659359350000
  0.639692710000  0.419146950000 -1.177061570000
  0.072747330000  0.541693000000  1.129021560000
    0

/Sn.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
TIN (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* Sn Tin atom                                                          *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sn(3P,s2p2)   0.000  CASPT2  1/8                        *
*              Sn(1D,s2p2)   0.000  CASPT2  1/8                        *
*              Sn+(2P,s2p1)  0.000  CASPT2  1/8                        *
*              Sn-(4S,s2p3)  0.000  CASPT2  1/8                        *
*              Sn(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Sn,3P)      IP     EA     1D            *
* MB: 5s4p2d           -6172.4538913314   6.977  0.146  0.932	       *
* DZP:6s5p3d1f         -6172.8112706362   7.226  1.025	0.906	       *
* TZP:7s6p4d2f1g       -6172.9236227124   7.312  1.351	0.777	       *
* QZP:8s7p5d4f2g       -6172.9507968942   7.372  1.438	0.686	       *
* large:10s9p8d5f2g    -6172.9641341242   7.386  1.460	0.660	       *
* Primitive:           -6172.9643609333   7.386  1.460	0.660          *
* Expt.(J-averaged)                       7.387  1.397  0.762          *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 3P J=0       0.000	     IP(3P,J=0 to 2P, J=1/2): 7.37 (7.34)      *
*    J=1       0.179(0.210)  EA(3P,J=0 to 4S, J=3/2): 1.10 (1.11)      *
*    J=2       0.378(0.425)  					       *
* 1D J=2       1.059(1.067)					       *
* 1S J=0       2.266	     Expt data within parenthesis	       *
*                                                                      *
* The Sn dimer 3Sigma_g- state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.49 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.807      2.808	    2.733	2.738 	               *
* D_0(eV)   1.448      1.426        1.754       1.703        1.90      *
* w_e(cm-1) 182        181          191	        190 	               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    50.0   4
* s-type functions
   22   10
   30478431.60000000
    4625993.26000000
     976417.83400000
     248618.79500000
      72736.24340000
      23688.12350000
       8402.61916000
       3188.63522000
       1274.98676000
        532.19230700
        229.81040800
         98.20170820
         44.84127290
         20.82085290
          9.74349605
          4.53424229
          2.02629829
          0.84940458
          0.32027879
          0.10083040
          0.04033216
          0.01613286
  0.000267050000 -0.000091590000  0.000040450000 -0.000017610000  0.000005270000 -0.000008810000  0.000012380000 -0.000014100000  0.000024710000 -0.000016280000
  0.000716570000 -0.000246100000  0.000108710000 -0.000047320000  0.000014160000 -0.000023680000  0.000033260000 -0.000037740000  0.000065800000 -0.000043780000
  0.001976710000 -0.000680500000  0.000300710000 -0.000130930000  0.000039200000 -0.000065530000  0.000092020000 -0.000105300000  0.000185480000 -0.000120970000
  0.004905640000 -0.001696910000  0.000750370000 -0.000326610000  0.000097740000 -0.000163480000  0.000229590000 -0.000258330000  0.000445620000 -0.000302710000
  0.011810000000 -0.004119130000  0.001823650000 -0.000794680000  0.000238070000 -0.000397790000  0.000558540000 -0.000649280000  0.001165750000 -0.000733170000
  0.027959500000 -0.009905600000  0.004395560000 -0.001913200000  0.000572070000 -0.000957900000  0.001345800000 -0.001475130000  0.002458150000 -0.001780370000
  0.065800180000 -0.023990140000  0.010689480000 -0.004669060000  0.001400880000 -0.002337850000  0.003282030000 -0.003951550000  0.007392750000 -0.004304740000
  0.148668530000 -0.057465670000  0.025831770000 -0.011258040000  0.003362580000 -0.005642330000  0.007934810000 -0.008289090000  0.012883950000 -0.010560370000
  0.289358850000 -0.126284600000  0.057822140000 -0.025443760000  0.007658370000 -0.012758990000  0.017917620000 -0.022849710000  0.045489920000 -0.023622800000
  0.382058480000 -0.214076220000  0.102088570000 -0.044876020000  0.013377940000 -0.022585660000  0.031864100000 -0.029098840000  0.035269090000 -0.043208500000
  0.222544270000 -0.150391240000  0.076169770000 -0.034918410000  0.010777190000 -0.017607200000  0.024721060000 -0.048796940000  0.132144170000 -0.034007580000
  0.023489280000  0.342554450000 -0.231682600000  0.112514450000 -0.035021120000  0.057887680000 -0.082209040000  0.155018180000 -0.417684230000  0.130244080000
  0.001161350000  0.642583850000 -0.626987670000  0.315985100000 -0.095461340000  0.167668310000 -0.246588240000  0.139882540000  0.058511220000  0.399476240000
 -0.001198450000  0.197022770000 -0.080142330000  0.058655640000 -0.023935340000  0.023882150000 -0.009333170000  0.354592510000 -1.368284150000 -0.168465160000
  0.000845610000  0.007716140000  0.897879070000 -0.814125900000  0.291536700000 -0.496764030000  0.736740600000 -1.796524590000  5.946026270000 -2.274189170000
 -0.000555670000 -0.000499790000  0.399778560000 -0.459052620000  0.142217450000 -0.318516100000  0.541782170000  1.179178760000 -9.488124720000  4.946713630000
  0.000298150000  0.000401310000  0.000151340000  0.965302050000 -0.424838760000  1.302781250000 -3.098502470000  2.085994230000  8.472517960000 -5.565305140000
 -0.000136390000 -0.000337960000  0.007530040000  0.531051850000 -0.511448090000  0.043861620000  3.090750920000 -4.571264040000 -4.989589700000  4.614243770000
  0.000058000000  0.000136880000 -0.002559770000 -0.004487660000  0.507915770000 -1.722165210000 -0.528297760000  4.604948140000  1.961738330000 -3.594078050000
 -0.000027490000 -0.000086050000  0.001502530000  0.007589480000  0.816721230000  0.685386870000 -1.832117730000 -3.769612870000  0.061521960000  4.028968530000
  0.000016060000  0.000042270000 -0.000751560000 -0.005037400000 -0.016933240000  0.597447360000  1.801382530000  1.958121920000 -1.420013770000 -4.558743210000
 -0.000004930000 -0.000013500000  0.000238320000  0.001539380000  0.031235390000 -0.002638880000 -0.146352710000 -0.011626280000  1.211591390000  2.527743290000
    5
 -1.0778331000e3 -1.6615900000e2 -3.3533900000e1 -5.879500000000 -0.508000000000
* p-type functions
   19    9
    1224643.53000000
     177456.00300000
      37958.68360000
      10372.42360000
       3414.51095000
       1289.09077000
        537.19556700
        240.59918200
        113.30260900
         55.30800460
         27.30283150
         13.45815950
          6.74330142
          3.13136544
          1.46412063
          0.65369320
          0.18811129
          0.06053112
          0.02421245
  0.000031770000 -0.000014660000  0.000006110000 -0.000001430000  0.000002460000 -0.000003780000  0.000004370000 -0.000007590000  0.000012910000
  0.000131470000 -0.000060750000  0.000025290000 -0.000005920000  0.000010120000 -0.000015630000  0.000018520000 -0.000031160000  0.000046990000
  0.000523080000 -0.000242230000  0.000101040000 -0.000023730000  0.000041060000 -0.000062510000  0.000070190000 -0.000127120000  0.000249380000
  0.002044200000 -0.000950010000  0.000395560000 -0.000092330000  0.000156580000 -0.000244390000  0.000301180000 -0.000480920000  0.000554950000
  0.007754810000 -0.003627930000  0.001517880000 -0.000357530000  0.000623640000 -0.000939650000  0.001012200000 -0.001937360000  0.004436240000
  0.027417630000 -0.012994610000  0.005426240000 -0.001264300000  0.002129840000 -0.003355300000  0.004263640000 -0.006549790000  0.005727590000
  0.084349120000 -0.041051590000  0.017319910000 -0.004092540000  0.007177890000 -0.010739630000  0.011247690000 -0.022444130000  0.056543140000
  0.205967380000 -0.104825880000  0.044332190000 -0.010319170000  0.017238960000 -0.027496340000  0.036311990000 -0.053319880000  0.028135860000
  0.354773300000 -0.192037420000  0.083104310000 -0.019838560000  0.035506150000 -0.051939980000  0.048943020000 -0.113527850000  0.373468330000
  0.350510230000 -0.178651510000  0.074016760000 -0.016646620000  0.025216110000 -0.046465000000  0.085778950000 -0.079157070000 -0.333030900000
  0.143576780000  0.129728050000 -0.080029400000  0.018151600000 -0.023623440000  0.056971020000 -0.149499750000  0.126898280000  0.768118680000
  0.013724450000  0.526831570000 -0.334655630000  0.087076480000 -0.167679700000  0.222078660000 -0.114968420000  0.646939810000 -4.012854850000
  0.001096670000  0.414269990000 -0.247215220000  0.053022670000 -0.074120760000  0.221371740000 -0.575249410000  0.094892150000  7.003786120000
 -0.000461560000  0.072137200000  0.398804200000 -0.112384280000  0.180528000000 -0.617419420000  1.780327920000 -2.883630520000 -6.817856430000
  0.000136100000 -0.000974330000  0.613476490000 -0.231438760000  0.618868610000 -0.660915700000 -1.226582590000  4.374913930000  4.634613050000
 -0.000085010000  0.001291940000  0.208287140000  0.007640260000 -0.634097950000  1.580833230000 -0.373311860000 -3.096992560000 -2.081235310000
  0.000021670000 -0.000285280000  0.007214630000  0.593356010000 -0.726063150000 -0.756433290000  1.423161430000  1.673822460000  0.745887760000
 -0.000010840000  0.000134010000 -0.000735340000  0.488223480000  0.678560350000 -0.479844960000 -2.012588110000 -1.321990070000 -0.451302410000
  0.000004310000 -0.000053390000  0.000269760000  0.043587470000  0.375370870000  0.926480800000  1.379712440000  0.694231430000  0.202686350000
    4
 -1.4904420000e2 -2.7778800000e1 -4.046100000000 -0.267100000000
* d-type functions
   13    8
       1274.98676000
        532.19230700
        229.81040800
         98.20170820
         44.84127290
         20.82085290
          9.74349605
          4.53424229
          2.02629829
          0.84940458
          0.32027879
          0.12811152
          0.05124461
  0.000983820000 -0.000366310000  0.000286910000 -0.000470160000  0.000525660000 -0.000789030000  0.000495060000 -0.000104870000
  0.003497600000 -0.001303660000  0.000989310000 -0.001487190000  0.001182130000 -0.001715580000  0.004400020000  0.014626570000
  0.020433990000 -0.007671660000  0.006002280000 -0.009770820000  0.010623960000 -0.015979190000  0.012617980000  0.009243010000
  0.079555590000 -0.030189370000  0.023297470000 -0.036258420000  0.033074080000 -0.049339550000  0.087163820000  0.252012440000
  0.216068920000 -0.083242390000  0.065965560000 -0.108606470000  0.119434420000 -0.184527640000  0.168287420000  0.216246020000
  0.386649110000 -0.145092100000  0.108270760000 -0.158978070000  0.121640980000 -0.149459910000  0.313259830000  0.787993430000
  0.378710470000 -0.110971760000  0.071285030000 -0.094554460000  0.104507110000 -0.093441850000 -0.470843200000 -2.797170110000
  0.140957100000  0.171911020000 -0.200332930000  0.433836810000 -0.692479450000  1.273724570000 -0.729278820000  3.395839840000
  0.011247450000  0.468678560000 -0.398558600000  0.501305950000  0.146369000000 -1.502603680000  1.929210000000 -2.583752900000
  0.000602970000  0.428543500000  0.086132490000 -0.859668570000  0.883015480000  0.507328940000 -2.235298110000  1.557691890000
 -0.000219440000  0.136945150000  0.546937380000 -0.198319570000 -1.041743310000  0.720778990000  2.141498260000 -0.937148180000
  0.000108060000 -0.000682680000  0.380610630000  0.619641790000  0.024563370000 -1.438715900000 -1.777105010000  0.581255810000
 -0.000039050000  0.003242290000  0.105611600000  0.234671710000  0.772876370000  1.068501620000  0.879167270000 -0.237073070000
    2
 -1.8889700000e1 -1.311000000000
* f-type functions
    5    5
          2.88424900
          1.15369900
          0.42833000
          0.17133200
          0.06853000
  0.487215790000 -0.532934690000  0.823355460000 -0.819000590000  0.283643450000
  0.513369870000  0.012264060000 -0.752551690000  1.433684080000 -0.655241250000
  0.191674640000  0.624302920000 -0.293003880000 -1.396930190000  1.138013540000
 -0.005663950000  0.340189930000  0.748263650000  0.588597250000 -1.625966140000
  0.010752290000  0.081751220000  0.150706800000  0.351403610000  1.355760330000
    0
* g-type functions
    3    3
          1.44212300
          0.53541200
          0.21416400
  0.862956420000 -0.711170140000  0.481516900000
  0.196312860000  0.858699780000 -1.183627440000
  0.079908270000  0.339494060000  1.216852780000
    0

/Sb.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
ANTIMONY (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* Sb Antimony atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sb(4S,s2p3)   0.000  CASPT2  1/8                        *
*              Sb(2D,s2p3)   0.000  CASPT2  1/8                        *
*              Sb+(3P,s2p2)  0.000  CASPT2  1/8                        *
*              Sb-(3P,s2p4)  0.000  CASPT2  1/8                        *
*              Sb(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Sb,4S)      IP     EA     2D            *
* MB: 5s4p2d            -6476.4988485542  8.885	-1.163  1.587          *
* DZP:6s5p3d1f          -6476.8787732444  9.070	-0.063  1.526          *
* TZP:7s6p4d2f1g        -6477.0063630305  9.160	 0.465  1.307          *
* QZP:8s7p5d4f2g        -6477.0422796168  9.215	 0.650  1.213          *
* large:10s9p8d5f2g     -6477.0568304162  9.221	 0.725  1.185          *
* Primitive:            -6477.0571653921  9.221	 0.726  1.185          *
* Expt.(J-averaged)     	          9.155  0.864  1.155          *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 4S J=3/2     0.000         IP(4S, J=3/2 to 3P, J=0): 8.69(8.64)      *
* 2D J=3/2     1.141(1.055)  EA(4S, J=3/2 to 3P, J=2): 1.09(1.05)      *
*    J=5/2     1.255(1.222)  					       *
* 2P J=1/2     2.308         					       *
*    J=3/2     2.464         Expt data within parenthesis	       *
*                                                                      *
* The Sb dimer 1Sigma_g+ state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes no spin-orbit coupling.                             *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.542      2.543        2.493      2.497          -        *
* D_0(eV)   2.1536     2.138        2.907      2.858         3.07      *
* w_e(cm-1) 253        253          266        265            -        *
************************************************************************
Options
OrbitalEnergies
EndOptions
    51.0   4
* s-type functions
   22   10
   31912527.40000000
    4923608.24000000
    1048962.80000000
     268441.98900000
      78744.83350000
      25675.13020000
       9110.44492000
       3456.88157000
       1381.89467000
        576.70006200
        249.14591300
        106.60872600
         48.73737760
         22.66594560
         10.63881700
          4.98564312
          2.24740870
          0.95704483
          0.36626076
          0.11935129
          0.04774052
          0.01909620
  0.000275710000 -0.000094930000  0.000042110000 -0.000018560000  0.000005900000 -0.000008890000  0.000011940000 -0.000015550000  0.000019780000 -0.000025400000
  0.000725100000 -0.000249990000  0.000110930000 -0.000048880000  0.000015540000 -0.000023410000  0.000031450000 -0.000040860000  0.000051560000 -0.000066540000
  0.001989520000 -0.000687570000  0.000305200000 -0.000134520000  0.000042780000 -0.000064420000  0.000086510000 -0.000113040000  0.000144960000 -0.000185120000
  0.004899730000 -0.001701310000  0.000755700000 -0.000333000000  0.000105840000 -0.000159490000  0.000214360000 -0.000276930000  0.000343850000 -0.000448610000
  0.011713770000 -0.004101340000  0.001823920000 -0.000804550000  0.000255980000 -0.000385290000  0.000516980000 -0.000682720000  0.000901290000 -0.001130210000
  0.027504910000 -0.009778180000  0.004358420000 -0.001920650000  0.000610070000 -0.000920320000  0.001238850000 -0.001572900000  0.001852510000 -0.002502280000
  0.064216580000 -0.023488660000  0.010512180000 -0.004647460000  0.001480720000 -0.002225740000  0.002980930000 -0.004033560000  0.005670620000 -0.006849270000
  0.144433750000 -0.055888150000  0.025228750000 -0.011133310000  0.003532930000 -0.005341780000  0.007212860000 -0.008870160000  0.009374020000 -0.013622170000
  0.282362930000 -0.122929690000  0.056489630000 -0.025152800000  0.008037710000 -0.012058960000  0.016107650000 -0.022709000000  0.035094010000 -0.040258670000
  0.380969820000 -0.210838790000  0.100788500000 -0.044868750000  0.014217330000 -0.021635680000  0.029461430000 -0.033340110000  0.024070180000 -0.046236950000
  0.233625580000 -0.160372030000  0.081399140000 -0.037619570000  0.012279930000 -0.018068400000  0.023498000000 -0.045275490000  0.110530680000 -0.101820330000
  0.028246290000  0.313110480000 -0.211004930000  0.103581980000 -0.034223540000  0.050743920000 -0.066570430000  0.130447310000 -0.325387650000  0.310011140000
  0.000688170000  0.648605470000 -0.623781710000  0.318202740000 -0.102349010000  0.162197350000 -0.233429280000  0.209734320000  0.097690800000  0.222066070000
 -0.000895700000  0.219193810000 -0.133745630000  0.089645090000 -0.035362190000  0.037926640000 -0.017699290000  0.259039070000 -1.230257820000  0.741642510000
  0.000678420000  0.008604510000  0.883090830000 -0.796168040000  0.301970640000 -0.460581830000  0.621762120000 -1.521449710000  4.698244780000 -5.032258260000
 -0.000473330000  0.000107540000  0.438007180000 -0.530106310000  0.183122780000 -0.368077240000  0.647053450000  0.411006370000 -6.927951240000  9.004904870000
  0.000261950000  0.000087570000  0.003308710000  0.947526800000 -0.448135840000  1.236909050000 -2.837475350000  3.251616910000  5.436663690000 -9.189210520000
 -0.000121440000 -0.000216710000  0.008310600000  0.571361180000 -0.565568180000  0.186099360000  2.374422260000 -5.484867000000 -2.264995390000  6.840457610000
  0.000052180000  0.000091130000 -0.002995810000 -0.001478040000  0.537064000000 -1.769287410000  0.300000210000  4.826224540000 -0.273166890000 -4.565071500000
 -0.000025420000 -0.000048480000  0.001488200000  0.009059020000  0.808364200000  0.603954770000 -2.335794860000 -3.223582360000  2.317465320000  4.033227540000
  0.000014110000  0.000026360000 -0.000815150000 -0.005123820000 -0.008345510000  0.651428120000  1.790289980000  1.132065970000 -3.494221780000 -3.781501150000
 -0.000004310000 -0.000008150000  0.000250070000  0.001592020000  0.027048550000  0.048037000000  0.028258770000  0.332694020000  2.121828620000  1.843476540000
    5
 -1.1254185000e3 -1.7477960000e2 -3.5763500000e1 -6.473300000000 -0.619400000000
* p-type functions
   19    9
    1053669.13000000
     152505.10400000
      32700.32360000
       8984.32678000
       2975.28502000
       1128.57143000
        471.84846500
        211.58671100
         99.57940350
         48.38367570
         23.35014170
         11.51792710
          5.74031715
          2.67308060
          1.20581165
          0.46845448
          0.18117255
          0.06434872
          0.02573948
  0.000039150000 -0.000018170000  0.000007700000 -0.000002000000  0.000002770000 -0.000004540000  0.000006190000 -0.000007800000  0.000013830000
  0.000164770000 -0.000076590000  0.000032440000 -0.000008410000  0.000011670000 -0.000019210000  0.000026100000 -0.000031380000  0.000055680000
  0.000666100000 -0.000310500000  0.000131760000 -0.000034210000  0.000047420000 -0.000077330000  0.000105900000 -0.000141700000  0.000251880000
  0.002638190000 -0.001233820000  0.000522660000 -0.000135400000  0.000188090000 -0.000311610000  0.000421290000 -0.000465500000  0.000822350000
  0.010061610000 -0.004747180000  0.002021170000 -0.000525370000  0.000727760000 -0.001179090000  0.001623810000 -0.002326840000  0.004162070000
  0.035337970000 -0.016902900000  0.007185510000 -0.001861400000  0.002587730000 -0.004310900000  0.005811010000 -0.005998430000  0.010566340000
  0.105815090000 -0.052285510000  0.022481280000 -0.005855770000  0.008107060000 -0.013076690000  0.018120700000 -0.027303320000  0.049275700000
  0.244729720000 -0.126737280000  0.054666660000 -0.014180460000  0.019743350000 -0.033175020000  0.044552620000 -0.041187990000  0.072672580000
  0.381100320000 -0.210845030000  0.093245530000 -0.024451980000  0.033838320000 -0.053690680000  0.076497600000 -0.139079330000  0.258410470000
  0.313889510000 -0.131782530000  0.050951700000 -0.012727000000  0.018124760000 -0.034906870000  0.040629010000  0.056262440000 -0.131950550000
  0.093376500000  0.263485850000 -0.156909530000  0.042143830000 -0.060119610000  0.115045130000 -0.162565730000 -0.006895950000 -0.044708750000
  0.002921230000  0.570154090000 -0.390347470000  0.110813970000 -0.154173140000  0.229746420000 -0.361449700000  1.076163370000 -2.376861980000
  0.001480610000  0.287195500000 -0.083188280000  0.011965720000 -0.035637840000  0.136586310000 -0.068224620000 -1.443746540000  5.555505310000
 -0.000745160000  0.028995600000  0.579724750000 -0.198368860000  0.383567800000 -1.009324770000  1.877854880000 -0.365742110000 -6.101027390000
  0.000248870000  0.000667170000  0.529399840000 -0.221611990000  0.233583010000  0.277978000000 -2.344490170000  2.251810790000  4.412548330000
 -0.000124840000  0.000146510000  0.078614960000  0.162320150000 -0.697911980000  1.301246330000  0.900374550000 -2.968376340000 -2.656776300000
  0.000057350000 -0.000044490000 -0.004878390000  0.634693950000 -0.397179550000 -1.161534690000  0.738795410000  2.850559490000  1.649637060000
 -0.000025440000  0.000010420000  0.002473930000  0.358769180000  0.612452950000 -0.234737210000 -1.671815450000 -2.261459300000 -0.966974060000
  0.000008990000 -0.000004020000 -0.000808560000  0.024868320000  0.448535960000  0.832234910000  1.181667030000  1.136247340000  0.411112320000
    4
 -1.5680770000e2 -2.9736800000e1 -4.533800000000 -0.334600000000
* d-type functions
   13    8
       1381.89467000
        576.70006200
        249.14591300
        106.60872600
         48.73737760
         22.66594560
         10.63881700
          4.98564312
          2.24740870
          0.95704483
          0.36626076
          0.14650430
          0.05860172
  0.000935470000 -0.000362020000  0.000236700000 -0.000480620000  0.000557950000 -0.000763300000  0.000507970000 -0.000171150000
  0.003300310000 -0.001276450000  0.000817630000 -0.001506500000  0.001187190000 -0.001572810000  0.004182520000  0.014538400000
  0.019333720000 -0.007543290000  0.004930680000 -0.009942130000  0.011201570000 -0.015369900000  0.012646750000  0.007792540000
  0.075810890000 -0.029864370000  0.019362170000 -0.037115620000  0.034299300000 -0.046710180000  0.084307210000  0.249339570000
  0.209213610000 -0.083818440000  0.055409240000 -0.113224520000  0.128775640000 -0.181723270000  0.173423250000  0.214493820000
  0.382203310000 -0.149366610000  0.094702620000 -0.170662130000  0.132077480000 -0.148594510000  0.314156380000  0.821564900000
  0.383812110000 -0.119758460000  0.067868320000 -0.108137100000  0.119484640000 -0.092616150000 -0.451211930000 -2.880148360000
  0.148849560000  0.166340850000 -0.156002770000  0.444122460000 -0.757501220000  1.269825400000 -0.784865110000  3.519308370000
  0.013038700000  0.475779670000 -0.358849270000  0.562245800000  0.180347000000 -1.559217580000  2.006838780000 -2.702406910000
  0.000502100000  0.428616870000 -0.002112380000 -0.901887410000  0.942107230000  0.631575150000 -2.295086770000  1.631367190000
 -0.000184290000  0.126521820000  0.559852870000 -0.238390130000 -1.210453790000  0.580100670000  2.161013680000 -0.959713890000
  0.000083830000 -0.000969420000  0.439101120000  0.645062180000  0.270529820000 -1.374594140000 -1.805875050000  0.584967770000
 -0.000031320000  0.002862930000  0.082768460000  0.167771150000  0.639605150000  1.125112620000  0.935331760000 -0.242023220000
    2
 -2.0497600000e1 -1.614900000000
* f-type functions
    5    5
          3.22045500
          1.28818200
          0.44869000
          0.17947600
          0.07179000
  0.485447790000 -0.428434180000  0.851969500000 -0.829786860000  0.277383190000
  0.522914780000 -0.075579340000 -0.722937560000  1.363256730000 -0.589055380000
  0.188475870000  0.634373860000 -0.393221680000 -1.328385280000  1.029160840000
 -0.007849760000  0.388806830000  0.779548350000  0.639799440000 -1.553904860000
  0.013267980000  0.069515850000  0.087116040000  0.315148670000  1.367085100000
    0
* g-type functions
    3    3
          1.61022800
          0.56086200
          0.22434500
  0.825358260000 -0.692561120000  0.474170000000
  0.258646970000  0.767416220000 -1.176896740000
  0.085595140000  0.390629830000  1.193212280000
    0

/Te.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
TELLURIUM (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* Te Tellurium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Te(3P,s2p4)   0.000  CASPT2  1/8                        *
*              Te(1D,s2p4)   0.000  CASPT2  1/8                        *
*              Te+(4S,s2p3)  0.000  CASPT2  1/8                        *
*              Te-(2P,s2p5)  0.000  CASPT2  1/8                        *
*              Te(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Te,3P)      IP     EA     1D            *
* MB: 5s4p2d           -6789.2360142733   8.340  0.120  1.151          *
* DZP:6s5p3d1f         -6789.6407558276   8.197  1.288  1.111          *
* TZP:7s6p4d2f1g       -6789.7831830700   8.505  1.684  0.943          *
* QZP:8s7p5d4f2g       -6789.8318060577   8.590  1.846  0.906          *
* large:10s9p8d5f2g    -6789.8509814905   8.618  1.910  0.895          *
* Primitive:           -6789.8514439360   8.618  1.911  0.894          *
* Expt.(J-averaged)                       8.75   2.027  1.048	       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 3P J=2       0.000         IP(3P,J=2 to 4S, J=3/2): 8.80 (9.01)      *
*    J=1       0.537(0.589)  EA(3P,J=0 to 2P, J=3/2): 1.82 (1.97)      *
*    J=0       0.600(0.584)  					       *
* 1D J=2       1.309(1.309)  					       *
* 1S J=0       3.206(2.876)  Expt data within parenthesis	       *
*               	        				       *
* The Te dimer 3Sigma_g- state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.45 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.600   	2.600       2.543      2.554         2.557     *
* D_0(eV)   1.676       1.664       2.734      2.669         2.64      *
* w_e(cm-1) 236         236         267        241           247       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    52.0   4
* s-type functions
   22   10
   32552587.70000000
    5132412.41000000
    1107734.54000000
     285674.81600000
      84195.50330000
      27528.89330000
       9783.77347000
       3715.47018000
       1485.80871000
        620.15642400
        268.04978900
        114.85675800
         52.55816650
         24.47902100
         11.52249930
          5.43065876
          2.46703030
          1.06494646
          0.41183415
          0.13779757
          0.05511903
          0.02204761
  0.000289440000 -0.000100040000  0.000044570000 -0.000019880000  0.000006630000 -0.000009150000  0.000010270000 -0.000016490000  0.000011310000 -0.000034150000
  0.000741790000 -0.000256740000  0.000114420000 -0.000051030000  0.000017010000 -0.000023930000  0.000023850000 -0.000048410000  0.000021700000 -0.000089150000
  0.002022900000 -0.000701850000  0.000312880000 -0.000139580000  0.000046540000 -0.000063210000  0.000078270000 -0.000100940000  0.000097430000 -0.000236410000
  0.004936830000 -0.001720850000  0.000767690000 -0.000342400000  0.000114110000 -0.000166280000  0.000126660000 -0.000405580000  0.000048340000 -0.000618140000
  0.011714730000 -0.004117870000  0.001839210000 -0.000821110000  0.000273920000 -0.000348350000  0.000597210000 -0.000263280000  0.000972980000 -0.001314550000
  0.027271490000 -0.009730900000  0.004356100000 -0.001943150000  0.000647190000 -0.001047370000  0.000117380000 -0.003758210000 -0.001477820000 -0.003873000000
  0.063142390000 -0.023177500000  0.010417450000 -0.004660940000  0.001556930000 -0.001666260000  0.005203430000  0.002886300000  0.010825340000 -0.006466680000
  0.141223700000 -0.054749590000  0.024817360000 -0.011087090000  0.003689350000 -0.007137100000 -0.006048370000 -0.037732940000 -0.027979290000 -0.026310240000
  0.276641970000 -0.120321380000  0.055495540000 -0.025001880000  0.008375740000 -0.006802050000  0.040428740000  0.045616510000  0.095035890000 -0.029506170000
  0.379411050000 -0.208056750000  0.099727470000 -0.044952150000  0.014938790000 -0.045832690000 -0.122348880000 -0.390323670000 -0.395852320000 -0.176531500000
  0.242405820000 -0.167602200000  0.085248010000 -0.039759400000  0.013591130000  0.086473700000  0.632787280000  1.447444500000  1.782001900000  0.383780510000
  0.032547230000  0.289315670000 -0.194792800000  0.096689470000 -0.033536470000 -0.170250080000 -1.310502410000 -2.960307520000 -3.697232810000 -0.663367660000
  0.000271050000  0.651564300000 -0.619883970000  0.320123970000 -0.108154580000  0.388380810000  1.163049830000  3.553511410000  3.775292150000  1.225712950000
 -0.000607690000  0.237927860000 -0.176245480000  0.114803400000 -0.045685960000 -0.095611370000 -0.871488290000 -1.931669780000 -2.805100980000  0.914702890000
  0.000511100000  0.009648660000  0.868315000000 -0.782324250000  0.311084330000 -0.371778770000  0.829985040000 -0.181731290000  2.671060210000 -7.102260370000
 -0.000385240000  0.000611530000  0.469400870000 -0.587781230000  0.219518690000 -0.405647550000  0.582375500000 -0.595191300000 -1.512996170000 11.965146280000
  0.000220400000 -0.000186980000  0.006611300000  0.933568510000 -0.468810770000  1.143715140000 -2.421205780000  3.585167810000 -1.584890270000 -1.1367885380e1
 -0.000103360000 -0.000100770000  0.008832250000  0.603673820000 -0.617003360000  0.336294130000  1.667183930000 -4.652971320000  4.092617440000  7.555134090000
  0.000044770000  0.000043250000 -0.003268990000  0.000794640000  0.574873280000 -1.836194940000  0.836088040000  2.922023070000 -4.753987190000 -4.105798590000
 -0.000022000000 -0.000020910000  0.001562350000  0.009540540000  0.798745330000  0.604232120000 -2.211881950000 -0.342515510000  5.141485510000  2.472982340000
  0.000011860000  0.000012360000 -0.000859350000 -0.005118490000 -0.008066790000  0.601750040000  1.057575410000 -1.670090630000 -4.539563530000 -1.535827890000
 -0.000003590000 -0.000003770000  0.000260430000  0.001590690000  0.024596290000  0.145275170000  0.545018700000  1.452505550000  1.907267240000  0.504164270000
    5
 -1.1741827000e3 -1.8367670000e2 -3.8089600000e1 -7.105000000000 -0.748000000000
* p-type functions
   19    9
    1153009.83000000
     166849.46900000
      35647.65640000
       9735.44228000
       3203.63772000
       1208.77389000
        503.28980700
        224.97623900
        105.62910600
         51.23767540
         24.71679700
         12.19876140
          6.08295897
          2.83867220
          1.28775299
          0.48520319
          0.19763749
          0.07279719
          0.02911888
  0.000039430000 -0.000018410000  0.000007920000 -0.000002200000  0.000002900000 -0.000004950000  0.000006440000 -0.000007610000  0.000014270000
  0.000164210000 -0.000076760000  0.000033030000 -0.000009180000  0.000012100000 -0.000020750000  0.000026770000 -0.000030220000  0.000057080000
  0.000657600000 -0.000308270000  0.000132900000 -0.000036940000  0.000048700000 -0.000082580000  0.000108340000 -0.000135880000  0.000253320000
  0.002584960000 -0.001215820000  0.000523300000 -0.000145330000  0.000191670000 -0.000331600000  0.000422880000 -0.000437900000  0.000834670000
  0.009814790000 -0.004656570000  0.002014250000 -0.000560420000  0.000738460000 -0.001241940000  0.001649340000 -0.002217990000  0.004124260000
  0.034464820000 -0.016575240000  0.007159450000 -0.001989070000  0.002624150000 -0.004572870000  0.005783410000 -0.005567630000  0.010713140000
  0.103652210000 -0.051471800000  0.022485160000 -0.006267200000  0.008258050000 -0.013808340000  0.018546890000 -0.026243980000  0.048963100000
  0.241646050000 -0.125743240000  0.055115580000 -0.015344290000  0.020260730000 -0.035700940000  0.044651950000 -0.038263770000  0.075389710000
  0.380451350000 -0.211497410000  0.095045090000 -0.026636980000  0.035147650000 -0.057536370000  0.081141390000 -0.137627250000  0.259309570000
  0.317968180000 -0.136592610000  0.054102960000 -0.014686170000  0.019531420000 -0.040369080000  0.037516480000  0.061267830000 -0.120438810000
  0.096337180000  0.259044380000 -0.157856890000  0.046034110000 -0.061863280000  0.128202150000 -0.156475490000 -0.024116650000 -0.087600030000
  0.003102880000  0.572541270000 -0.399992640000  0.121152080000 -0.162108380000  0.245118760000 -0.409152530000  1.086401450000 -2.311395320000
  0.001514950000  0.289425860000 -0.083657400000  0.014172080000 -0.032811350000  0.153943500000  0.024869910000 -1.527351920000  5.510427760000
 -0.000777040000  0.029213910000  0.592857380000 -0.225036140000  0.402869960000 -1.175115210000  1.865828180000 -0.119349470000 -6.098676690000
  0.000257480000  0.000612930000  0.525916380000 -0.232876930000  0.221076240000  0.526225900000 -2.550064700000  1.929669280000  4.384763040000
 -0.000130940000  0.000118240000  0.070239460000  0.224506810000 -0.771990750000  1.299227370000  1.387468120000 -2.909594440000 -2.748639730000
  0.000066410000 -0.000051300000 -0.006288640000  0.619123670000 -0.349156040000 -1.508246270000  0.228547950000  3.104881640000  1.863615710000
 -0.000028900000  0.000007760000  0.003066710000  0.324877740000  0.744921210000  0.154947750000 -1.434539800000 -2.554108230000 -1.096454050000
  0.000009870000 -0.000004070000 -0.000899820000  0.024205550000  0.334282380000  0.646493990000  1.170170220000  1.324452090000  0.464755330000
    4
 -1.6480590000e2 -3.1781200000e1 -5.056400000000 -0.361500000000
* d-type functions
   13    8
       1485.80871000
        620.15642400
        268.04978900
        114.85675800
         52.55816650
         24.47902100
         11.52249930
          5.43065876
          2.46703030
          1.06494646
          0.41183415
          0.16473366
          0.06589346
  0.000901430000 -0.000360890000  0.000210750000 -0.000461230000  0.000571030000 -0.000735500000  0.000577870000 -0.000249030000
  0.003156280000 -0.001261750000  0.000722910000 -0.001451930000  0.001212880000 -0.001373830000  0.003785190000  0.014631760000
  0.018503000000 -0.007468450000  0.004359690000 -0.009490400000  0.011410240000 -0.014652380000  0.013572080000  0.006237150000
  0.072943920000 -0.029709000000  0.017203980000 -0.035837930000  0.035207460000 -0.042825200000  0.079639380000  0.248665450000
  0.203898180000 -0.084556950000  0.049841110000 -0.110182400000  0.133460770000 -0.175432570000  0.185285040000  0.207960860000
  0.378549040000 -0.153360730000  0.087438270000 -0.171747610000  0.143228260000 -0.141867600000  0.302670320000  0.868550950000
  0.387518600000 -0.127113440000  0.067235650000 -0.112959850000  0.127396630000 -0.103515640000 -0.377398960000 -2.974059890000
  0.155020210000  0.162855380000 -0.133582860000  0.420433380000 -0.774193700000  1.240643590000 -0.954309380000  3.630895860000
  0.014491930000  0.482753290000 -0.337358040000  0.600808050000  0.124362980000 -1.510831440000  2.195744060000 -2.787426420000
  0.000425430000  0.427243210000 -0.046694530000 -0.887784400000  1.053598270000  0.596383020000 -2.400592120000  1.661713620000
 -0.000160360000  0.117228040000  0.570754620000 -0.311737450000 -1.318764360000  0.598323830000  2.157147200000 -0.940055050000
  0.000066280000 -0.001286420000  0.465054350000  0.683823590000  0.390206130000 -1.405248900000 -1.767093490000  0.553532620000
 -0.000025920000  0.002618290000  0.069077680000  0.144989860000  0.557098300000  1.183072560000  0.929154500000 -0.227232720000
    2
 -2.2183400000e1 -1.948900000000
* f-type functions
    5    5
          3.59538100
          1.43815300
          0.41251700
          0.16500700
          0.06600300
  0.471427470000 -0.346153040000  0.868319710000 -0.831240980000  0.177942480000
  0.544700340000 -0.130190600000 -0.723328260000  1.204816770000 -0.329363680000
  0.204797100000  0.705387230000 -0.446182470000 -1.241962840000  0.672705220000
 -0.016887520000  0.343711410000  0.863378190000  0.902147850000 -1.309194560000
  0.019515700000  0.040131060000 -0.037491850000  0.094285800000  1.394240820000
    0
* g-type functions
    3    3
          1.79769100
          0.71907600
          0.28763100
  0.688230440000 -0.804187270000  0.712589100000
  0.304571080000  0.493554210000 -1.429745150000
  0.249426220000  0.593592060000  1.101635830000
    0

/I.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
IODINE (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* I Iodine atom                                                        *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              I(2P,s2p5)   0.000  CASPT2  1/6                         *
*              I+(3P,s2p4)  0.000  CASPT2  1/6                         *
*              I-(1S,s2p6)  0.000  CASPT2  1/6                         *
*              I(GS)        0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(I,2P)      IP        EA                 *
* MB: 5s4p2d           -7110.8575954226  10.377   1.531 	       *
* DZP:6s5p3d1f         -7111.2914326200  10.169   2.728 	       *
* TZP:7s6p4d2f1g       -7111.4477721844  10.342   3.032 	       *
* QZP:8s7p5d4f2g       -7111.5054663387  10.431   3.158 	       *
* large:10s9p8d5f2g    -7111.5241835620  10.457   3.212 	       *
* Primitive:           -7111.5246568106  10.448   3.212 	       *
* Expt.(J-averaged)     	   	 10.522   3.373                *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 2P J=3/2     0.000	     IP(2P, J=3/2 to 3P, J=2): 10.30(10.45)    *
*    J=1/2     0.863(0.942)  EA(2P, J=3/2 to 1S, J=0): 2.94(3.06)      *
*                            Expt data within parenthesis	       *
*                                                                      *
* The I dimer 1Sigma_g+ state: CASPT2 results with 5p                  *
* active (10/6) with and without counterpoise correction (CP).         *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.58 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.724      2.725        2.657      2.662        2.666      *
* D_0(eV)   0.798      0.785        1.576      1.525        1.53       *
* w_e(cm-1) 199        199          218        217          215        *
************************************************************************
Options
OrbitalEnergies
EndOptions
    53.0   4
* s-type functions
   22   10
   34197758.50000000
    5458858.97000000
    1186554.75000000
     307137.41200000
      90681.68790000
      29665.79610000
      10541.54500000
       4001.16417000
       1599.03111000
        667.00293700
        288.23447700
        123.61479600
         56.58294760
         26.37745520
         12.44417260
          5.89297206
          2.69533250
          1.17717452
          0.45871729
          0.15667348
          0.06266939
          0.02506775
  0.000298110000 -0.000103440000  0.000046280000 -0.000020880000  0.000007230000 -0.000010070000  0.000015390000 -0.000017550000  0.000028050000 -0.000024430000
  0.000751500000 -0.000261120000  0.000116850000 -0.000052720000  0.000018250000 -0.000025420000  0.000038870000 -0.000044160000  0.000070060000 -0.000061460000
  0.002040480000 -0.000710700000  0.000318150000 -0.000143570000  0.000049700000 -0.000069230000  0.000105780000 -0.000121060000  0.000194880000 -0.000168570000
  0.004946820000 -0.001730950000  0.000775400000 -0.000349850000  0.000121070000 -0.000168720000  0.000258120000 -0.000291250000  0.000455630000 -0.000405260000
  0.011668380000 -0.004117420000  0.001846660000 -0.000833940000  0.000288840000 -0.000402070000  0.000613710000 -0.000711600000  0.001175020000 -0.000992540000
  0.026968490000 -0.009657310000  0.004341100000 -0.001959050000  0.000677600000 -0.000945320000  0.001449320000 -0.001600270000  0.002389140000 -0.002222160000
  0.061991630000 -0.022832010000  0.010304380000 -0.004663080000  0.001617090000 -0.002248020000  0.003422240000 -0.004091470000  0.007151410000 -0.005740520000
  0.137989970000 -0.053590470000  0.024388170000 -0.011023500000  0.003809970000 -0.005327670000  0.008204240000 -0.008691620000  0.011744990000 -0.012016890000
  0.270965880000 -0.117721520000  0.054487350000 -0.024823230000  0.008631920000 -0.011975520000  0.018158820000 -0.022865610000  0.043581610000 -0.032531450000
  0.377762630000 -0.205281990000  0.098645370000 -0.044993070000  0.015538240000 -0.021867540000  0.034067990000 -0.032491890000  0.031338610000 -0.044556110000
  0.251202510000 -0.174368290000  0.088852640000 -0.041811320000  0.014789640000 -0.020161800000  0.029562090000 -0.052157540000  0.143787550000 -0.079489830000
  0.037160880000  0.266180060000 -0.179183490000  0.089891650000 -0.032347000000  0.044101790000 -0.064457610000  0.127977960000 -0.387095790000  0.211160220000
 -0.000146150000  0.653248460000 -0.615031560000  0.321322810000 -0.112988510000  0.165420000000 -0.278134960000  0.196148470000  0.082698050000  0.322772300000
 -0.000298640000  0.256498760000 -0.216050380000  0.138793790000 -0.055937990000  0.063590090000 -0.046316290000  0.366461990000 -1.604772580000  0.440830000000
  0.000324270000  0.010925390000  0.852162470000 -0.767809530000  0.317015910000 -0.441811570000  0.679018200000 -1.712150730000  6.245331570000 -4.096413710000
 -0.000281870000  0.001105400000  0.499249840000 -0.641877170000  0.254962990000 -0.474088010000  0.983353530000  0.588576060000 -9.571376360000  7.642124740000
  0.000168970000 -0.000467910000  0.010248780000  0.919837000000 -0.485567640000  1.234458930000 -3.747789580000  3.218202950000  8.311528320000 -8.130584500000
 -0.000079990000  0.000025100000  0.009237130000  0.633542990000 -0.664024340000  0.449955030000  3.415219320000 -5.714366920000 -4.604346880000  6.359458780000
  0.000034940000 -0.000010170000 -0.003485010000  0.002998000000  0.608453840000 -2.157181790000 -0.392394940000  5.447094740000  1.393647860000 -4.574159880000
 -0.000017230000  0.000006380000  0.001651760000  0.009779270000  0.789506980000  0.920231360000 -2.079615600000 -4.237979620000  0.829226850000  4.415594210000
  0.000009100000 -0.000002070000 -0.000895960000 -0.005108360000 -0.007604570000  0.568198560000  1.910686520000  2.077234960000 -2.240236610000 -4.425814440000
 -0.000002740000  0.000000610000  0.000269730000  0.001584450000  0.023267530000 -0.004212530000 -0.174039290000 -0.018380850000  1.629708350000  2.334927470000
    5
 -1.2241148000e3 -1.9283250000e2 -4.0492200000e1 -7.754500000000 -0.877500000000
* p-type functions
   19    9
    1299065.81000000
     187865.25000000
      39958.58550000
      10832.18620000
       3536.36612000
       1325.48101000
        549.03252200
        244.48613600
        114.46431400
         55.43573630
         26.80080080
         13.23966340
          6.62235173
          3.09133726
          1.41508599
          0.53504738
          0.22275475
          0.08313935
          0.03325574
  0.000038740000 -0.000018180000  0.000007940000 -0.000002340000  0.000003010000 -0.000005080000  0.000006730000 -0.000007640000  0.000014490000
  0.000159290000 -0.000074860000  0.000032690000 -0.000009610000  0.000012390000 -0.000021010000  0.000027650000 -0.000029920000  0.000057240000
  0.000630250000 -0.000297020000  0.000129950000 -0.000038220000  0.000049280000 -0.000082680000  0.000110560000 -0.000133390000  0.000251350000
  0.002453230000 -0.001160150000  0.000506770000 -0.000148980000  0.000192140000 -0.000328480000  0.000427420000 -0.000421630000  0.000816020000
  0.009261920000 -0.004416440000  0.001938870000 -0.000570540000  0.000735680000 -0.001224140000  0.001657100000 -0.002156390000  0.004046770000
  0.032534820000 -0.015722810000  0.006891410000 -0.002027060000  0.002615170000 -0.004503720000  0.005811280000 -0.005281750000  0.010345080000
  0.098629910000 -0.049152360000  0.021789500000 -0.006422480000  0.008283100000 -0.013706040000  0.018767850000 -0.025804040000  0.048552110000
  0.233541790000 -0.121905650000  0.054210940000 -0.015985170000  0.020641710000 -0.035933420000  0.045892810000 -0.036849400000  0.074167470000
  0.376945570000 -0.210117080000  0.095828500000 -0.028384140000  0.036671570000 -0.059551880000  0.085485520000 -0.141160110000  0.267627910000
  0.327399150000 -0.148523700000  0.061015100000 -0.017707940000  0.022898240000 -0.045639800000  0.045243010000  0.061579940000 -0.117337050000
  0.105216370000  0.237286750000 -0.148038170000  0.046067100000 -0.060699500000  0.126142970000 -0.159163000000 -0.043823550000 -0.065414560000
  0.004235000000  0.572275030000 -0.405507310000  0.129806540000 -0.170590040000  0.256527300000 -0.434084930000  1.139244350000 -2.398784380000
  0.001543290000  0.307636700000 -0.108883250000  0.024599420000 -0.043247840000  0.171676430000  0.013098060000 -1.614982410000  5.614683060000
 -0.000801860000  0.033710430000  0.589058880000 -0.242455270000  0.418918830000 -1.228572400000  1.990833760000  0.016892300000 -6.228381530000
  0.000270570000  0.000251390000  0.538448490000 -0.251304410000  0.241476520000  0.574013270000 -2.761355460000  1.798575250000  4.522259680000
 -0.000139070000  0.000234630000  0.071934460000  0.251775720000 -0.834291370000  1.333590980000  1.661799140000 -2.899107810000 -2.889787520000
  0.000072270000 -0.000123610000 -0.006649080000  0.615044770000 -0.302265780000 -1.644043340000 -0.037303270000  3.207158490000  2.007940830000
 -0.000030940000  0.000032790000  0.003369540000  0.311739340000  0.781977120000  0.285835260000 -1.272193990000 -2.676700570000 -1.187441390000
  0.000010410000 -0.000013320000 -0.000938190000  0.021282180000  0.293386140000  0.594302340000  1.117179710000  1.406808430000  0.507421270000
    4
 -1.7301750000e2 -3.3885800000e1 -5.580300000000 -0.404000000000
* d-type functions
   13    8
       1599.03111000
        667.00293700
        288.23447700
        123.61479600
         56.58294760
         26.37745520
         12.44417260
          5.89297206
          2.69533250
          1.17717452
          0.45871729
          0.18348691
          0.07339476
  0.000865780000 -0.000357260000  0.000195870000 -0.000433870000  0.000587880000 -0.000751700000  0.000569540000 -0.000298050000
  0.003016310000 -0.001241790000  0.000668020000 -0.001375670000  0.001243740000 -0.001361730000  0.003533060000  0.014545230000
  0.017694950000 -0.007361480000  0.004033850000 -0.008901690000  0.011714630000 -0.014929440000  0.013195880000  0.005134350000
  0.070192150000 -0.029448870000  0.015999100000 -0.034037180000  0.036373210000 -0.043371320000  0.075481710000  0.246233100000
  0.198828110000 -0.085025470000  0.046984590000 -0.105482820000  0.139610410000 -0.182183390000  0.183501110000  0.205136500000
  0.375022520000 -0.156908590000  0.084341640000 -0.169970690000  0.155550500000 -0.149896600000  0.297413610000  0.899882150000
  0.391066300000 -0.134125740000  0.068743650000 -0.116059770000  0.137290120000 -0.100241850000 -0.361791330000 -3.043618860000
  0.160971000000  0.159183640000 -0.121270830000  0.392267140000 -0.804270320000  1.299538250000 -0.957620740000  3.729732710000
  0.015901600000  0.489074780000 -0.330936150000  0.630503950000  0.085920170000 -1.663346420000  2.195797970000 -2.880020450000
  0.000358790000  0.425910760000 -0.069665160000 -0.873737430000  1.157138600000  0.799887780000 -2.401224010000  1.713215140000
 -0.000141350000  0.109846680000  0.589303340000 -0.369371040000 -1.436945840000  0.392973410000  2.165268230000 -0.951852400000
  0.000051670000 -0.001479520000  0.470294350000  0.733542290000  0.536390700000 -1.263520830000 -1.826971850000  0.556745900000
 -0.000021510000  0.002425570000  0.055440060000  0.121681660000  0.449322170000  1.160929150000  1.017080400000 -0.233406770000
    2
 -2.3931600000e1 -2.308700000000
* f-type functions
    5    5
          3.94520900
          1.57808300
          0.44594700
          0.17837900
          0.07135150
  0.470467680000 -0.346136390000  0.848054010000 -0.854772680000  0.148808060000
  0.540478270000 -0.156077120000 -0.716832860000  1.207977440000 -0.273116350000
  0.216040610000  0.766755750000 -0.444631280000 -1.235145600000  0.582159970000
 -0.014260130000  0.282577790000  0.919851430000  0.992261330000 -1.212181010000
  0.017941540000  0.023454440000 -0.084295120000  0.007517310000  1.395211860000
    0
* g-type functions
    3    3
          1.97260300
          0.55743300
          0.22297300
  0.574552660000 -0.838229820000  0.391250230000
  0.557226000000  0.559422590000 -1.064434650000
  0.152245710000  0.356996830000  1.178493150000
    0

/Xe.ANO-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 108 (2004) 2851-2858. doi:10.1021/jp031064+
XENON (22s,19p,13d,5f,3g) -> [10s,9p,8d,5f,3g]
************************************************************************
* Xe Xenon atom                                                        *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Xe(1S,s2p6)   0.000  CASPT2  1/3                        *
*              Xe+(2P,s2p5)  0.000  CASPT2  1/3                        *
*              Xe(GS)        0.010  CASPT2  1/3                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Xe,1S)      IP                          *
* MB: 5s4p2d           -7441.4727659850   11.948 		       *
* DZP:6s5p3d1f         -7441.9479307395   12.159 		       *
* TZP:7s6p4d2f1g       -7442.1112297161   12.298 		       *
* QZP:8s7p5d4f2g       -7442.1742837664   12.366 		       *
* large:10s9p8d5f2g    -7442.1918260565   12.395 		       *
* Primitive:           -7442.1923262227   12.395 		       *
* Expt.(J-averaged)     		  12.562 		       *
*                                                                      *
* IP computed with SO for the positive ion:12.014(12.127)              *
*                                                                      *
* The Xe dimer 1Sigma_g+ state: CASPT2 results with no active          *
* orbitals with and without counterpoise correction (CP).              *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    	not bound           4.237       4.290          -       *
* D_0(eV)   	                    0.040       0.031        0.026     *
* w_e(cm-1) 	                    25.2        23.1                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
    54.0   4
* s-type functions
   22   10
   35044079.40000000
    5694148.44000000
    1251157.83000000
     325944.64700000
      96607.08890000
      31673.36900000
      11267.65590000
       4278.71246000
       1709.99325000
        713.14295900
        308.15736200
        132.28593200
         60.57233330
         28.26509510
         13.36488110
          6.35531687
          2.92551272
          1.29118762
          0.50615402
          0.17587020
          0.07034808
          0.02813923
  0.000311910000 -0.000108650000  0.000048810000 -0.000022260000  0.000008020000 -0.000011430000  0.000017650000 -0.000017910000  0.000027760000 -0.000028520000
  0.000768860000 -0.000268190000  0.000120500000 -0.000054960000  0.000019790000 -0.000028230000  0.000043600000 -0.000044030000  0.000067770000 -0.000070060000
  0.002076950000 -0.000726250000  0.000326420000 -0.000148900000  0.000053630000 -0.000076480000  0.000118070000 -0.000120310000  0.000187670000 -0.000191670000
  0.004994120000 -0.001754340000  0.000789050000 -0.000359890000  0.000129570000 -0.000184970000  0.000285670000 -0.000286180000  0.000434810000 -0.000454850000
  0.011702460000 -0.004145770000  0.001866890000 -0.000852210000  0.000307080000 -0.000437510000  0.000675260000 -0.000698670000  0.001115300000 -0.001116530000
  0.026838480000 -0.009647060000  0.004353980000 -0.001986390000  0.000714840000 -0.001022210000  0.001580230000 -0.001542650000  0.002245130000 -0.002440490000
  0.061221680000 -0.022630280000  0.010254380000 -0.004690430000  0.001692130000 -0.002405330000  0.003709480000 -0.003979920000  0.006692950000 -0.006417450000
  0.135504230000 -0.052750820000  0.024099680000 -0.011013390000  0.003960740000 -0.005684380000  0.008807020000 -0.008173420000  0.010826510000 -0.012803030000
  0.266241790000 -0.115665680000  0.053726440000 -0.024736140000  0.008947740000 -0.012671820000  0.019529320000 -0.022274300000  0.040539160000 -0.036573460000
  0.375877340000 -0.202880310000  0.097755440000 -0.045084870000  0.016204600000 -0.023479500000  0.036612710000 -0.029854810000  0.028644180000 -0.045640550000
  0.258264360000 -0.179360680000  0.091574280000 -0.043475280000  0.015977710000 -0.021979710000  0.033614790000 -0.055165270000  0.137279110000 -0.098166360000
  0.041318960000  0.247154640000 -0.166657970000  0.084475450000 -0.031644440000  0.043097950000 -0.066346120000  0.129246530000 -0.356198610000  0.247796550000
 -0.000500400000  0.653259520000 -0.610229840000  0.322390870000 -0.118127680000  0.180146170000 -0.300480200000  0.163341340000  0.084423980000  0.289388760000
 -0.000015340000  0.272350130000 -0.248544860000  0.158939560000 -0.065750610000  0.071434870000 -0.072066790000  0.442158180000 -1.569509380000  0.703546870000
  0.000147170000  0.012275660000  0.837008040000 -0.756143800000  0.325160830000 -0.446535690000  0.757980060000 -1.849001050000  5.953079800000 -4.898781560000
 -0.000180430000  0.001510200000  0.524334010000 -0.687714830000  0.289159440000 -0.592894850000  1.108812260000  0.903926830000 -9.032223720000  8.842122370000
  0.000116920000 -0.000710360000  0.013804550000  0.908875930000 -0.504960150000  1.428892290000 -4.327991850000  2.725957080000  7.768874810000 -9.260607080000
 -0.000055730000  0.000137230000  0.009500130000  0.658211820000 -0.714615650000  0.408577410000  4.323758180000 -5.307241270000 -4.188005020000  7.085679540000
  0.000024610000 -0.000057240000 -0.003652260000  0.005050210000  0.654542180000 -2.368231470000 -1.273999880000  5.391792310000  1.082605880000 -4.920473840000
 -0.000012250000  0.000030720000  0.001713250000  0.009887340000  0.787366270000  1.278075170000 -1.480962210000 -4.521031390000  1.137658430000  4.485792430000
  0.000006350000 -0.000014490000 -0.000917990000 -0.005061440000 -0.025277680000  0.345143000000  1.710819170000  2.366495240000 -2.580496360000 -4.270197550000
 -0.000001900000  0.000004310000  0.000274980000  0.001559910000  0.022210080000  0.006177600000 -0.191212760000 -0.063789940000  1.837466500000  2.187505800000
    5
 -1.2752276000e3 -2.0225150000e2 -4.2973300000e1 -8.423400000000 -1.009100000000
* p-type functions
   19    9
    1451368.65000000
     209943.06700000
      44492.73070000
      11981.80530000
       3882.73321000
       1446.04931000
        595.97457800
        264.40113800
        123.45468800
         59.69654650
         28.91009960
         14.28534260
          7.15892804
          3.34415908
          1.54515749
          0.59108812
          0.24803052
          0.09379649
          0.03751859
  0.000038290000 -0.000018070000  0.000008010000 -0.000002520000  0.000003730000 -0.000005860000  0.000008060000 -0.000011120000  0.000011590000
  0.000155520000 -0.000073470000  0.000032550000 -0.000010230000  0.000015180000 -0.000023930000  0.000032250000 -0.000042250000  0.000046690000
  0.000608340000 -0.000288160000  0.000127900000 -0.000040210000  0.000059630000 -0.000092900000  0.000131550000 -0.000194060000  0.000188380000
  0.002345340000 -0.001114900000  0.000494040000 -0.000155300000  0.000230530000 -0.000367140000  0.000475830000 -0.000557410000  0.000692980000
  0.008803360000 -0.004218140000  0.001878590000 -0.000590930000  0.000876010000 -0.001351200000  0.001989790000 -0.003189640000  0.002853610000
  0.030911780000 -0.015008800000  0.006672860000 -0.002098910000  0.003118160000 -0.005011610000  0.006286710000 -0.006591140000  0.009212640000
  0.094334110000 -0.047178760000  0.021214860000 -0.006684190000  0.009909550000 -0.015186090000  0.023087450000 -0.039279410000  0.033492160000
  0.226397960000 -0.118552070000  0.053467620000 -0.016862730000  0.025094430000 -0.040868000000  0.049157870000 -0.043415610000  0.073370080000
  0.373399210000 -0.208678180000  0.096539810000 -0.030564520000  0.045371320000 -0.068134940000  0.116134600000 -0.234743460000  0.174946120000
  0.335387580000 -0.158550200000  0.067099450000 -0.020917320000  0.031340990000 -0.058595100000  0.024911860000  0.158032400000  0.015625200000
  0.113442820000  0.218283010000 -0.139513270000  0.046688520000 -0.072238390000  0.149074860000 -0.117289460000 -0.187372250000 -0.327782440000
  0.005421770000  0.571522340000 -0.410815720000  0.140852470000 -0.212672830000  0.290961240000 -0.725177330000  2.180027080000 -1.420458810000
  0.001549330000  0.323174110000 -0.130141570000  0.034401190000 -0.069616490000  0.228140130000  0.490263110000 -4.189421840000  4.051799630000
 -0.000819320000  0.037768340000  0.586576270000 -0.263233680000  0.564719740000 -1.637038780000  1.842826270000  3.732462640000 -5.043331120000
  0.000282390000  0.000015840000  0.547595050000 -0.275575620000  0.244269860000  1.227401220000 -3.372049510000 -1.746339350000  4.186125510000
 -0.000145640000  0.000342470000  0.073283500000  0.285563740000 -1.158969620000  0.887916960000  3.208900580000 -0.101194360000 -3.295635920000
  0.000076440000 -0.000185190000 -0.006532610000  0.637577250000  0.033030920000 -1.911461500000 -2.054847800000  1.250320920000  2.932688430000
 -0.000032410000  0.000055320000  0.003339290000  0.275018120000  0.853729470000  1.074651310000  0.367719520000 -1.874757200000 -2.394819910000
  0.000010760000 -0.000020400000 -0.000929210000  0.001591600000  0.054197750000  0.138342700000  0.433707410000  1.366498810000  1.366631290000
    4
 -1.8144710000e2 -3.6062600000e1 -6.132600000000 -0.456700000000
* d-type functions
   13    8
       1709.99325000
        713.14295900
        308.15736200
        132.28593200
         60.57233330
         28.26509510
         13.36488110
          6.35531687
          2.92551272
          1.29118762
          0.50615402
          0.20246160
          0.08098464
  0.000840220000 -0.000356260000  0.000194070000 -0.000428900000  0.000646790000 -0.000834100000  0.000355560000 -0.000314150000
  0.002910640000 -0.001230760000  0.000659820000 -0.001361560000  0.001244250000 -0.001847530000  0.003452360000  0.014350080000
  0.017065420000 -0.007295340000  0.003973050000 -0.008754960000  0.012760500000 -0.016780710000  0.009107940000  0.004532080000
  0.068012610000 -0.029312510000  0.015847430000 -0.033753930000  0.038122310000 -0.054095530000  0.068408120000  0.242613290000
  0.194745630000 -0.085612700000  0.046992400000 -0.105573300000  0.154176610000 -0.211726370000  0.138504420000  0.204274780000
  0.372027320000 -0.160247690000  0.086022960000 -0.173603310000  0.164306910000 -0.197161630000  0.291711730000  0.914582430000
  0.393753360000 -0.140197060000  0.072695100000 -0.120676370000  0.158808160000 -0.029361790000 -0.451631890000 -3.088792140000
  0.165789240000  0.156773150000 -0.118122350000  0.390944200000 -0.929806540000  1.492174580000 -0.545496610000  3.821623690000
  0.017067070000  0.495075620000 -0.344557420000  0.670342480000  0.241178850000 -2.258406990000  1.641371570000 -2.992570620000
  0.000309530000  0.423878110000 -0.075748050000 -0.959674520000  1.119128460000  1.623185230000 -2.000610460000  1.801731750000
 -0.000130600000  0.103238160000  0.640069740000 -0.306497050000 -1.608329750000 -0.471490710000  2.040030800000 -1.013493340000
  0.000042110000 -0.001941090000  0.444015130000  0.789032480000  0.880933100000 -0.558398740000 -2.010888550000  0.617543070000
 -0.000018310000  0.002193710000  0.024017420000  0.039082790000  0.208185190000  0.876453190000  1.329708380000 -0.280890580000
    2
 -2.5733300000e1 -2.666200000000
* f-type functions
    5    5
          4.32103700
          1.72841400
          0.50097200
          0.20038900
          0.08015600
  0.469828640000 -0.359502920000  0.868439000000 -0.840620970000  0.108813360000
  0.536209540000 -0.172437430000 -0.771207820000  1.210650660000 -0.207512590000
  0.221170990000  0.822456570000 -0.367768860000 -1.293697430000  0.475496700000
 -0.014032740000  0.222827640000  0.927720790000  1.149849250000 -1.080435010000
  0.014887770000  0.009158160000 -0.138713080000 -0.119021130000  1.386933350000
    0
* g-type functions
    3    3
          2.16051800
          0.62621500
          0.25048600
  0.468214790000 -0.911694920000  0.390786940000
  0.631003950000  0.525748730000 -1.052007740000
  0.171367910000  0.311990140000  1.190361340000
    0

/Cs.ANO-rcc.Veryazov.26s22p15d4f2g.12s10p8d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
CAESIUM (26s,22p,15d,4f,2g) -> [12s,10p,8d,4f,2g]
************************************************************************
* Cs Caesium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5p correlated in CASPT2             *
* Basic primitive: 23s19p12d - from  Knut Faegri                       *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d with exponent 0.40x lowest exponent                    *
*            4f optimized for 5p correlation with added diffuse        *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Cs(2S,6s)  0.000  CASPT2  1/5                           *
*              Cs(2P,6p)  0.000  CASPT2  1/5                           *
*              Cs(2D,5d)  0.000  CASPT2  1/5                           *
*              Cs+(1S)    0.000  CASPT2  1/5                           *
*              Cs2        0.000  CASPT2  1/5                           *
*                                                                      *
* Contraction range: 7s5p4d -  12s10p8d4f2g                            *
* Results(eV)                                                          *
* Contraction           CASPT2(Cs,2S)     IP       2D     2P           *
* DZ: 7s5p3d         -7780.8480087322   3.590    2.655  1.262          *
* DZP:7s6p5d1f       -7780.9460259026   3.772    1.942  1.355          *
* TZP:8s7p6d2f       -7780.9519590630   3.814    1.904  1.391          *
* QZP:9s8p7d3f       -7780.9543857475   3.823    1.888  1.395          *
* Large:12s10p8d4f   -7780.9553077333   3.826    1.889  1.397          *
* Primitive          -7780.9553788968   3.826    1.891  1.398          *
* Expt.                                 3.893    1.804  1.432          *
* Comment: error in 2D due to lack of enough diffuse functions.        *
*                                                                      *
* The Cs dimer: CASPT2 results with 6s,6p,active (2el/5 orb)           *
* with and without counterpoise correction (CP).                       *
* Contraction: 12s10p8d4f                                              *
* 5p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:     CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.  *
* Re(a)        5.032        5.032       4.684      4.692       4.648   *
* De(eV)       0.429        0.429       0.445      0.441       0.452   *
* D0(eV)       0.427        0.427       0.442      0.438               *
* dG(1/2)(cm-1)37.93        37.95       41.94      41.92       41.86   *
* Comment: the primitive basis set gives Re=4.677 A, De=0.44 eV.       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    55.0   4
* s-type functions
   26   12
   43741594.90000000
    7873687.34000000
    1852155.65000000
     504542.03000000
     154191.07300000
      51638.86270000
      18660.02840000
       7177.33645000
       2902.88968000
       1224.09014000
        534.88323100
        238.94633600
        109.97855300
         52.35966800
         25.33505810
         12.44259210
          6.07225684
          2.89759660
          1.33489028
          0.55211656
          0.21762920
          0.08705168
          0.03482067
          0.01392827
          0.00557131
          0.00222852
  0.000278730000 -0.000097460000  0.000043950000 -0.000020150000  0.000007860000 -0.000001720000  0.000007730000 -0.000006460000  0.000010880000 -0.000008320000  0.000011300000 -0.000031640000
  0.000606540000 -0.000212340000  0.000095780000 -0.000043920000  0.000017130000 -0.000003750000  0.000016850000 -0.000014060000  0.000023580000 -0.000018050000  0.000024580000 -0.000069810000
  0.001606710000 -0.000563600000  0.000254290000 -0.000116590000  0.000045480000 -0.000009960000  0.000044730000 -0.000037440000  0.000063200000 -0.000048310000  0.000065480000 -0.000180950000
  0.003699130000 -0.001302420000  0.000587980000 -0.000269670000  0.000105200000 -0.000023040000  0.000103410000 -0.000086160000  0.000143670000 -0.000110180000  0.000150480000 -0.000436270000
  0.008395110000 -0.002975410000  0.001344540000 -0.000616530000  0.000240490000 -0.000052680000  0.000236560000 -0.000199000000  0.000339010000 -0.000258840000  0.000348160000 -0.000919780000
  0.018519220000 -0.006637610000  0.003004550000 -0.001379200000  0.000538200000 -0.000117900000  0.000528530000 -0.000437920000  0.000716340000 -0.000552790000  0.000762330000 -0.002354130000
  0.040768220000 -0.014912710000  0.006770470000 -0.003106180000  0.001211570000 -0.000265630000  0.001192270000 -0.001016320000  0.001770070000 -0.001348430000  0.001778820000 -0.004153360000
  0.088691750000 -0.033639750000  0.015358180000 -0.007067760000  0.002760070000 -0.000605070000  0.002704260000 -0.002218330000  0.003476410000 -0.002725000000  0.003829680000 -0.013312640000
  0.182662000000 -0.074439660000  0.034358270000 -0.015804880000  0.006166740000 -0.001354970000  0.006068760000 -0.005309370000  0.009554800000 -0.007283380000  0.009272570000 -0.016695260000
  0.313742350000 -0.147329280000  0.069584680000 -0.032301890000  0.012642200000 -0.002778850000  0.012320930000 -0.009971030000  0.014220930000 -0.011627050000  0.016865100000 -0.071033790000
  0.351375480000 -0.214334100000  0.105870490000 -0.049274880000  0.019257980000 -0.004255610000  0.018998100000 -0.017922560000  0.035599880000 -0.027005120000  0.031365870000 -0.008507510000
  0.163756460000 -0.084523330000  0.042574830000 -0.020732520000  0.008257760000 -0.001796770000  0.007596650000 -0.002186380000 -0.014060500000  0.007601520000  0.001205860000 -0.203025130000
  0.009947670000  0.406736580000 -0.294802700000  0.152009730000 -0.060933510000  0.013420410000 -0.058695080000  0.039504800000 -0.017812830000  0.025780340000 -0.064823820000  0.736892660000
  0.003275160000  0.589722320000 -0.613157290000  0.333516040000 -0.134383200000  0.029795680000 -0.137320660000  0.146424850000 -0.367964840000  0.266852290000 -0.282207030000 -0.563572810000
 -0.002426180000  0.172832680000 -0.024056670000  0.022106590000 -0.011487800000  0.002310260000 -0.002598460000 -0.066129030000  0.403480080000 -0.270468500000  0.192063880000  2.454369650000
  0.001634500000  0.006744680000  0.879274560000 -0.871174090000  0.405116780000 -0.090517140000  0.409597360000 -0.223901350000 -0.189308800000 -0.004564640000  0.422986520000 -8.736482350000
 -0.001055860000 -0.000117240000  0.399766600000 -0.488107480000  0.227585930000 -0.053800160000  0.252746370000 -0.501668750000  1.994200660000 -1.352412290000  0.987528750000 14.069051830000
  0.000602870000  0.000083720000  0.009109870000  0.951984940000 -0.615419930000  0.151306960000 -0.777465070000  1.347430420000 -4.934233370000  4.255188170000 -4.735063950000 -1.3300292180e1
 -0.000308450000 -0.000348020000  0.005948670000  0.571285460000 -0.679127270000  0.169019930000 -1.003198520000 -0.031718820000  4.756323520000 -5.667954370000  7.250094130000  8.584183010000
  0.000149160000  0.000228580000 -0.001880920000  0.014414060000  0.656769580000 -0.194513640000  2.708384840000 -2.415394610000 -1.261996380000  4.901733160000 -7.539017210000 -4.526293000000
 -0.000067930000  0.000056910000  0.002083660000  0.020757570000  0.778759290000 -0.346031400000 -1.150671850000  3.004477660000 -2.548833530000 -3.435341470000  7.531367010000  2.448524840000
  0.000048250000  0.000066510000 -0.000662330000 -0.004962740000  0.007996280000 -0.183633640000 -0.805689970000 -0.790415500000  4.724793380000  1.332877140000 -7.472225660000 -1.120166590000
 -0.000034590000 -0.000090460000  0.000189460000  0.002552030000  0.023562420000  0.685540850000 -0.077625620000 -1.861920640000 -4.156860500000  1.410052530000  6.715153590000 -0.152619610000
  0.000004770000 -0.000055660000 -0.000501990000 -0.002828160000 -0.017740920000  0.588746140000  0.649546810000  1.509886150000  1.764154600000 -3.251688130000 -4.990532850000  1.360668670000
 -0.000005530000 -0.000003140000  0.000111780000  0.000842070000  0.006686690000 -0.029479730000  0.029238980000  0.125303960000 -0.112344310000  2.252780830000  2.285837930000 -1.965688860000
  0.000001940000  0.000000970000 -0.000039000000 -0.000295430000 -0.002360660000  0.010744630000 -0.006722850000 -0.025148110000  0.125837840000 -0.053513690000 -0.169506550000  1.200459880000
    6
 -1.3277470000e3 -2.1215000000e2 -4.5746000000e1 -9.323000000000 -1.308300000000 -0.128400000000
* p-type functions
   22   10
    3127489.24000000
     459367.44600000
      96636.80750000
      25325.11020000
       7898.00768000
       2836.59436000
       1135.93879000
        493.72390400
        227.95326600
        109.89642700
         54.49321100
         26.86118920
         13.57904890
          6.89780504
          3.35956284
          1.60472212
          0.64738236
          0.25895294
          0.10358118
          0.04143247
          0.01657299
          0.00662919
  0.000022230000 -0.000010540000  0.000004730000 -0.000001590000  0.000000300000 -0.000001970000  0.000001590000 -0.000002680000  0.000003880000 -0.000002380000
  0.000082970000 -0.000039370000  0.000017690000 -0.000005940000  0.000001110000 -0.000007370000  0.000005930000 -0.000009780000  0.000014170000 -0.000008990000
  0.000299380000 -0.000142300000  0.000063940000 -0.000021440000  0.000004020000 -0.000026510000  0.000021650000 -0.000037290000  0.000054310000 -0.000031810000
  0.001070980000 -0.000510730000  0.000229850000 -0.000077160000  0.000014480000 -0.000096240000  0.000076330000 -0.000120960000  0.000174410000 -0.000119100000
  0.003828740000 -0.001833580000  0.000824630000 -0.000276460000  0.000051810000 -0.000340140000  0.000282390000 -0.000507460000  0.000742940000 -0.000402020000
  0.013324380000 -0.006443720000  0.002909890000 -0.000977840000  0.000183600000 -0.001225600000  0.000957740000 -0.001448310000  0.002078340000 -0.001543230000
  0.043085900000 -0.021173080000  0.009568020000 -0.003209500000  0.000601310000 -0.003935920000  0.003311290000 -0.006142620000  0.009037940000 -0.004615640000
  0.119713670000 -0.060885060000  0.027797720000 -0.009363200000  0.001759140000 -0.011795660000  0.009115850000 -0.013247300000  0.019023810000 -0.015230000000
  0.258576290000 -0.138061940000  0.063445460000 -0.021337180000  0.003996270000 -0.026033190000  0.022438100000 -0.043889950000  0.065149970000 -0.030230800000
  0.376707590000 -0.213611810000  0.100256690000 -0.033995490000  0.006400780000 -0.043610720000  0.031684530000 -0.036090230000  0.049638720000 -0.058536450000
  0.290527450000 -0.109397180000  0.042045290000 -0.013383640000  0.002449270000 -0.012847240000  0.018694360000 -0.071372200000  0.106439670000  0.005361910000
  0.082025100000  0.292288590000 -0.189647620000  0.067439090000 -0.012628650000  0.079133570000 -0.087926890000  0.251257130000 -0.401974100000  0.101760850000
  0.002436510000  0.562285820000 -0.418122130000  0.155433240000 -0.029676750000  0.216629720000 -0.134755710000  0.020040710000  0.012815050000  0.327551580000
  0.001229050000  0.264987660000 -0.049829750000 -0.000081110000  0.000956290000 -0.054756190000 -0.020241210000  0.401832260000 -0.577482020000 -0.362311750000
 -0.000698320000  0.026311340000  0.607839590000 -0.290905880000  0.055660870000 -0.343361820000  0.477017870000 -1.674841990000  2.988087230000 -0.819381960000
  0.000228290000  0.001056720000  0.505399130000 -0.289823050000  0.058405050000 -0.497468450000  0.096618600000  1.446153770000 -4.261388220000  1.883620060000
 -0.000112780000 -0.000082880000  0.065535940000  0.367757590000 -0.091139460000  1.426795860000 -1.350762780000  0.489788760000  3.616506840000 -2.246252920000
  0.000058440000  0.000049930000 -0.004997950000  0.668539350000 -0.146662210000 -0.274104550000  1.493595430000 -2.256461840000 -2.622621160000  2.580362530000
 -0.000032120000 -0.000031250000  0.002866130000  0.176699860000 -0.093412320000 -0.883672650000 -0.065011670000  2.904435070000  1.374014150000 -3.034888460000
  0.000017380000  0.000017040000 -0.001462730000  0.003599380000  0.278766770000 -0.013707170000 -1.380972160000 -2.063102240000  0.052799440000  3.422965130000
 -0.000008290000 -0.000010480000  0.000638780000  0.000225150000  0.706262600000  0.303579700000  0.702734480000  0.450176490000 -1.042051870000 -3.171636540000
  0.000002840000  0.000003180000 -0.000229080000  0.000176630000  0.149749350000  0.112762130000  0.351864870000  0.383559590000  0.879343300000  1.722855880000
    4
 -1.9030660000e2 -3.8516000000e1 -6.905200000000 -0.681000000000
* d-type functions
   15    8
       2902.88968000
       1224.09014000
        534.88323100
        238.94633600
        109.97855300
         52.35966800
         25.33505810
         12.44259210
          6.07225684
          2.89759660
          1.33489028
          0.55211656
          0.19324080
          0.06763428
          0.02705371
  0.000328890000 -0.000143120000  0.000020680000 -0.000053260000  0.000089050000 -0.000109430000  0.000152940000 -0.000404590000
  0.001140660000 -0.000492060000  0.000073570000 -0.000202700000  0.000102750000  0.000097400000 -0.000088560000  0.002570530000
  0.006140760000 -0.002686400000  0.000389320000 -0.001007730000  0.001589800000 -0.001860080000  0.002601140000 -0.006342530000
  0.026548670000 -0.011616370000  0.001719770000 -0.004638140000  0.003982790000 -0.001310580000  0.002537910000  0.029164090000
  0.091784430000 -0.040945210000  0.005973560000 -0.015601590000  0.021593270000 -0.022239810000  0.031376940000 -0.051979840000
  0.230435910000 -0.103578020000  0.015366240000 -0.041383170000  0.037327870000 -0.015737320000  0.029285870000  0.258980170000
  0.381380520000 -0.167447320000  0.024380140000 -0.063593600000  0.101559040000 -0.120977180000  0.179831920000 -0.190079120000
  0.351971100000 -0.107590040000  0.015791970000 -0.047411400000  0.003555580000  0.067970430000 -0.055152120000  1.448525890000
  0.129872820000  0.209728160000 -0.038588460000  0.112095130000 -0.019776070000 -0.136619770000  0.096627600000 -3.764120390000
  0.011211720000  0.494074700000 -0.082732350000  0.217594760000 -0.572515940000  0.926226610000 -1.490291530000  4.109615800000
  0.000494030000  0.382225220000 -0.066323670000  0.224883850000  0.253251880000 -1.213400550000  2.609150720000 -2.530271240000
 -0.000213920000  0.087740960000  0.168999190000 -0.746434890000  1.010751820000  0.366494410000 -2.221546980000  1.115239510000
  0.000062710000  0.000112640000  0.280384820000 -0.427903980000 -1.181954340000  0.723658140000  1.616402210000 -0.488977480000
 -0.000034480000  0.001222550000  0.204184050000  0.205451930000  0.022584030000 -1.641950860000 -1.306628310000  0.261840280000
  0.000013120000 -0.000472460000  0.661282770000  0.410085760000  0.387045270000  1.118483580000  0.659138480000 -0.107838640000
    2
 -2.7807000000e1 -3.251100000000
* f-type functions
    4    4
          1.33217200
          0.53286900
          0.21314700
          0.08525900
  0.108993600000 -0.293056950000  0.572606840000 -1.248733740000
  0.768335290000 -0.543624510000 -0.033593700000  1.652785900000
  0.222590650000  0.820605170000 -0.929051000000 -1.425703200000
  0.027036900000  0.344192380000  1.142702530000  0.748341010000
    0
* g-type functions
    2    2
          1.66520000
          0.26640000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Ba.ANO-rcc.Veryazov.26s22p15d4f2g.12s10p8d4f2g.
V. Veryazov, P.-O. Widmark, B.O. Roos. Theor. Chem. Acc. 111 (2004) 345-351. doi:10.1007/s00214-003-0537-0
BARIUM (26s,22p,15d,4f,2g) -> [12s,10p,8d,4f,2g]
************************************************************************
* Ba Barium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5p correlated in CASPT2             *
* Basic primitive: 23s19p12d - from  Knut Faegri                       *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d three diffuse optimized CASPT2                         *
*            4f (4/3) times basic 3d                                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ba(1S,s2)  0.000  CASPT2  1/5                           *
*              Ba(3P,sp)  0.000  CASPT2  1/5                           *
*              Ba(3D,sd)  0.000  CASPT2  1/5                           *
*              Ba+(2S,s)  0.000  CASPT2  1/5                           *
*              Ba2        0.000  CASPT2  1/5                           *
*                                                                      *
* Contraction range: 5s3p - 12s10p8d4f2g                               *
* Results(eV)                                                          *
* Contraction      CASPT2(Ba,1S)          IP       3D     3P           *
* DZ: 7s5p3d        -8129.205614355     4.942    2.304  1.633          *
* DZP:7s6p5d1f      -8129.2868485426    5.023    1.316  1.542          *
* TZP:8s7p6d2f      -8129.2973682399    5.052    1.191  1.540          *
* QZP:9s8p7d3f      -8129.3011164034    5.061    1.182  1.541          *
* Large:12s10p8d4f  -8129.3021938894    5.063    1.181  1.542          *
* Expt.                                 5.210    1.166  1.622          *
*                                                                      *
* The Ba dimer: CASSCF/CASPT2 results with 6s,6p,7s,7p active          *
*(2el/16 orb)   with and without counterpoise correction (CP).         *
* Contraction: 12s10p8d4f                                              *
* 5p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:       CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.*
* Re(a)          5.231      5.232        5.094      5.100              *
* De(eV)         0.129      0.129        0.143      0.141              *
* D0(eV)         0.127      0.127        0.141      0.139              *
* dG(1/2)(cm-1)  29.95      29.87        30.74      30.54              *
* Comment: the primitive basis set gives Re=5.271 A, De=0.13 eV.       *
*          (only 6s,6p active).                                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
    56.0   4
* s-type functions
   26   12
   44657912.10000000
    8203252.85000000
    1956596.60000000
     538220.72200000
     165646.34100000
      55739.16150000
      20199.29120000
       7780.32026000
       3149.14923000
       1328.93366000
        581.40501500
        260.69094600
        120.28415700
         57.41285180
         27.86917140
         13.74231160
          6.77147296
          3.26571964
          1.52648119
          0.64813559
          0.26835876
          0.12076144
          0.05434265
          0.02445419
          0.01100444
          0.00440178
  0.000292250000 -0.000102590000  0.000046440000 -0.000021580000  0.000008510000 -0.000002370000  0.000001950000 -0.000008080000  0.000008320000 -0.000009700000  0.000007090000 -0.000013920000
  0.000617970000 -0.000217210000  0.000098330000 -0.000045700000  0.000018030000 -0.000005020000  0.000004120000 -0.000017120000  0.000017580000 -0.000020440000  0.000014900000 -0.000029320000
  0.001630120000 -0.000574060000  0.000259960000 -0.000120820000  0.000047660000 -0.000013270000  0.000010890000 -0.000045240000  0.000046640000 -0.000054580000  0.000039940000 -0.000078250000
  0.003709910000 -0.001311390000  0.000594190000 -0.000276250000  0.000108980000 -0.000030330000  0.000024910000 -0.000103480000  0.000105960000 -0.000122610000  0.000089060000 -0.000175860000
  0.008356040000 -0.002972890000  0.001348270000 -0.000626740000  0.000247200000 -0.000068810000  0.000056460000 -0.000234700000  0.000243110000 -0.000287610000  0.000211600000 -0.000411630000
  0.018269820000 -0.006573180000  0.002986270000 -0.001389550000  0.000548340000 -0.000152610000  0.000125490000 -0.000520910000  0.000527840000 -0.000601870000  0.000432110000 -0.000862680000
  0.039896530000 -0.014640870000  0.006670630000 -0.003102540000  0.001223630000 -0.000340640000  0.000279280000 -0.001161880000  0.001217970000 -0.001481100000  0.001103860000 -0.002110670000
  0.086167800000 -0.032768070000  0.015013060000 -0.007002890000  0.002765620000 -0.000769570000  0.000634440000 -0.002630090000  0.002604700000 -0.002881700000  0.002013410000 -0.004116790000
  0.176954830000 -0.072092090000  0.033376850000 -0.015565340000  0.006140390000 -0.001709560000  0.001400400000 -0.005834830000  0.006230290000 -0.007963030000  0.006046920000 -0.011233380000
  0.306255790000 -0.143033560000  0.067717130000 -0.031852820000  0.012608560000 -0.003507160000  0.002908150000 -0.012024780000  0.011349130000 -0.011886180000  0.007782970000 -0.016750560000
  0.353047370000 -0.211979190000  0.104757540000 -0.049427050000  0.019526700000 -0.005439650000  0.004438780000 -0.018592890000  0.021123620000 -0.030694340000  0.024446950000 -0.042488130000
  0.176256790000 -0.101057510000  0.051707270000 -0.025353960000  0.010210330000 -0.002828750000  0.002479570000 -0.009862030000  0.003247580000  0.009859370000 -0.013637120000  0.013396970000
  0.013974630000  0.371063790000 -0.266287030000  0.138847040000 -0.056389920000  0.015697110000 -0.013371280000  0.054494530000 -0.037068070000  0.009321810000  0.010536590000  0.015034580000
  0.003045450000  0.601027220000 -0.611218430000  0.336100810000 -0.136879320000  0.038423250000 -0.030675640000  0.131312430000 -0.182034840000  0.313504530000 -0.273740550000  0.447603300000
 -0.002307610000  0.200305180000 -0.099662900000  0.070184950000 -0.032483500000  0.008882510000 -0.009834120000  0.034052340000  0.075696880000 -0.315203840000  0.337787590000 -0.456107780000
  0.001607100000  0.008437760000  0.854042670000 -0.832746140000  0.392874050000 -0.111437770000  0.098092070000 -0.404652820000  0.205662360000  0.201018380000 -0.354816250000  0.203018530000
 -0.001082260000  0.000524610000  0.456814680000 -0.601182940000  0.289048170000 -0.084505510000  0.060501210000 -0.284163640000  0.742872600000 -1.876447780000  1.832625270000 -2.730511930000
  0.000643750000 -0.000216090000  0.016450960000  0.900449470000 -0.584704870000  0.178570430000 -0.132908070000  0.657403970000 -1.677070260000  4.266738200000 -4.348978450000  7.857750720000
 -0.000340090000 -0.000130350000  0.007643220000  0.658818650000 -0.772384210000  0.251137270000 -0.270410150000  1.283896690000 -0.112531710000 -3.606823180000  5.228083040000 -1.0931562760e1
  0.000178120000  0.000081410000 -0.003326150000  0.015968860000  0.603719310000 -0.234869160000  0.388295860000 -2.863200410000  3.383083980000 -0.290379700000 -4.099727840000 11.227151870000
 -0.000113470000 -0.000025340000  0.002210060000  0.015349490000  0.836667630000 -0.475666950000  0.195037820000  0.805983310000 -4.519079890000  5.382733860000  2.330324130000 -1.1763744590e1
  0.000079730000  0.000029250000 -0.001509900000 -0.008783970000  0.006165020000 -0.143432420000 -0.058513150000  1.467757010000  1.361518620000 -9.499062660000 -0.186464410000 11.772881100000
 -0.000049840000 -0.000010260000  0.001005190000  0.006135410000  0.047654380000  0.620701680000  0.145020470000  0.342889310000  3.840042710000 10.466603810000 -1.323956080000 -9.659018140000
  0.000030580000  0.000033660000 -0.000434790000 -0.002923530000 -0.012344040000  0.425866160000 -2.875626190000 -2.757008670000 -5.910558300000 -8.531639400000  0.499490920000  6.024601680000
 -0.000011960000  0.000000140000  0.000262010000  0.001587660000  0.001822780000  0.303076930000  3.712393810000  2.227913220000  3.954720700000  5.169831870000  1.761683420000 -2.109524200000
  0.000002750000  0.000000710000 -0.000055010000 -0.000337840000  0.000864300000 -0.066805450000 -0.994110360000 -0.646859070000 -1.294135460000 -1.938949790000 -1.925779690000  0.030030660000
    6
 -1.3814807000e3 -2.2232800000e2 -4.8607600000e1 -1.0249400000e1 -1.602400000000 -0.163000000000
* p-type functions
   22   10
    3810207.00000000
     564863.40000000
     118832.20000000
      30922.48000000
       9525.64200000
       3374.87600000
       1335.45000000
        574.84280000
        263.50400000
        126.35020000
         62.48882000
         30.96612000
         15.67586000
          8.02592600
          3.90765200
          1.89382600
          0.79666540
          0.36435220
          0.14901130
          0.05960452
          0.02384181
          0.00953672
  0.000020510000 -0.000009770000  0.000004440000 -0.000001580000  0.000000380000 -0.000001410000  0.000001810000 -0.000002430000  0.000001640000 -0.000004580000
  0.000074700000 -0.000035620000  0.000016210000 -0.000005750000  0.000001400000 -0.000005140000  0.000006640000 -0.000008810000  0.000005870000 -0.000016290000
  0.000264380000 -0.000126250000  0.000057450000 -0.000020390000  0.000004950000 -0.000018110000  0.000023340000 -0.000031780000  0.000021680000 -0.000061320000
  0.000928760000 -0.000444890000  0.000202830000 -0.000072010000  0.000017450000 -0.000064660000  0.000083660000 -0.000108640000  0.000070640000 -0.000192570000
  0.003280200000 -0.001577660000  0.000718340000 -0.000255050000  0.000061940000 -0.000225200000  0.000289480000 -0.000405070000  0.000283550000 -0.000817360000
  0.011373130000 -0.005519050000  0.002524970000 -0.000896890000  0.000217220000 -0.000810390000  0.001051200000 -0.001329720000  0.000840020000 -0.002238730000
  0.037062900000 -0.018252940000  0.008345920000 -0.002965960000  0.000720750000 -0.002606810000  0.003345600000 -0.004790940000  0.003422580000 -0.010016900000
  0.105412070000 -0.053578160000  0.024768480000 -0.008814740000  0.002134250000 -0.008011650000  0.010424950000 -0.012938170000  0.007987430000 -0.020985510000
  0.237106190000 -0.126266590000  0.058639300000 -0.020906260000  0.005087090000 -0.018259270000  0.023402070000 -0.034795020000  0.025620350000 -0.076736240000
  0.369091800000 -0.209206700000  0.099496830000 -0.035590070000  0.008601870000 -0.033011640000  0.043274950000 -0.048873320000  0.026684050000 -0.061876380000
  0.316278590000 -0.143197580000  0.060913410000 -0.021356470000  0.005264480000 -0.015855440000  0.018580010000 -0.046634360000  0.046101250000 -0.156023070000
  0.105346290000  0.226860560000 -0.150516880000  0.057394030000 -0.014276890000  0.046182730000 -0.058746620000  0.140989880000 -0.134318440000  0.479461590000
  0.005601060000  0.558593330000 -0.415671640000  0.162311150000 -0.039300780000  0.165204080000 -0.225952190000  0.192518110000 -0.051142650000 -0.032127000000
  0.001380180000  0.322117100000 -0.141266620000  0.043116100000 -0.011091020000 -0.001961760000  0.034605090000  0.145169490000 -0.240143340000  0.903631870000
 -0.000783830000  0.042207850000  0.554272710000 -0.289193780000  0.075331750000 -0.236996470000  0.314542990000 -1.000515670000  1.040784570000 -4.054880360000
  0.000285740000  0.000513530000  0.567001520000 -0.336834650000  0.082832400000 -0.421888840000  0.580199950000  0.214587040000 -0.867832940000  5.908160010000
 -0.000165670000  0.000292500000  0.096837990000  0.247955440000 -0.072001440000  0.795134860000 -1.679558120000  2.152781190000 -0.537775070000 -5.696250290000
  0.000091450000 -0.000144350000 -0.008523840000  0.672535410000 -0.241346370000  0.355987790000  0.658830780000 -3.408260060000  1.922768970000  4.512616610000
 -0.000043820000  0.000049120000  0.003975170000  0.284172860000 -0.043945760000 -0.637031180000  1.403451460000  2.675477610000 -2.789362690000 -2.867841890000
  0.000022560000 -0.000026680000 -0.001939290000 -0.000177140000  0.208049960000 -0.856380840000 -1.976128170000 -0.988489980000  3.275720870000  1.789444310000
 -0.000009610000  0.000010470000  0.000769830000  0.004504840000  0.816212520000  0.799821140000  0.755718790000 -0.543002140000 -3.117417550000 -1.001577360000
  0.000003140000 -0.000003480000 -0.000253350000 -0.001406370000  0.060842750000  0.155079610000  0.297024390000  0.815052520000  1.784920040000  0.379724400000
    4
 -1.9939470000e2 -4.1045300000e1 -7.699500000000 -0.899500000000
* d-type functions
   15    8
       3149.14923000
       1328.93366000
        581.40501500
        260.69094600
        120.28415700
         57.41285180
         27.86917140
         13.74231160
          6.77147296
          3.26571964
          1.52648119
          0.64813559
          0.26460100
          0.10802300
          0.04410000
  0.000311180000 -0.000138390000  0.000025630000 -0.000052690000  0.000057960000 -0.000104670000  0.000176400000 -0.000320200000
  0.001067150000 -0.000472140000  0.000085900000 -0.000193360000  0.000129480000 -0.000001510000 -0.000140580000  0.002648680000
  0.005689300000 -0.002544140000  0.000471000000 -0.000973560000  0.001041140000 -0.001798460000  0.002962550000 -0.004852280000
  0.024574380000 -0.011013790000  0.002018230000 -0.004411480000  0.003534700000 -0.002706000000  0.002235070000  0.032856170000
  0.085746510000 -0.039099900000  0.007236080000 -0.015130200000  0.015025030000 -0.022842230000  0.035194920000 -0.029930570000
  0.219422020000 -0.101124970000  0.018605250000 -0.040547450000  0.033284710000 -0.028480140000  0.029219170000  0.290573730000
  0.373826430000 -0.168584810000  0.031267290000 -0.065467090000  0.070522860000 -0.120865050000  0.210520390000 -0.122741860000
  0.360652120000 -0.121142040000  0.020658590000 -0.052264320000  0.033017780000  0.024188180000 -0.067754460000  1.278778110000
  0.143586520000  0.186921270000 -0.041550340000  0.100789460000 -0.057103780000 -0.061231890000  0.149869150000 -3.716481910000
  0.014750100000  0.490107060000 -0.107842620000  0.230336880000 -0.345506910000  0.816391290000 -1.777618950000  4.287535330000
  0.000424290000  0.396834020000 -0.072444680000  0.232328150000 -0.048787360000 -0.754084580000  3.141042300000 -2.842448250000
 -0.000189190000  0.095532970000  0.136196110000 -0.708560170000  1.068980450000 -0.665287080000 -2.922451270000  1.457845830000
  0.000065930000 -0.000591410000  0.335961730000 -0.440537050000 -0.709338420000  1.903871510000  2.181816920000 -0.760161850000
 -0.000037390000  0.002011460000  0.299994560000  0.238664770000 -0.753109830000 -2.078529640000 -1.365835930000  0.376657160000
  0.000013390000 -0.000706850000  0.496580810000  0.510406270000  0.932522580000  1.072901970000  0.530662160000 -0.129338160000
    2
 -2.9948000000e1 -3.854800000000
* f-type functions
    4    4
          0.86418000
          0.35280100
          0.14403100
          0.05878000
  0.353049760000 -0.560444830000  0.947018880000 -0.860317020000
  0.529622210000 -0.194514710000 -0.909221990000  1.662065120000
  0.228490140000  0.545421250000 -0.252491190000 -1.868792460000
  0.161292720000  0.453516660000  0.775875440000  1.113930110000
    0
* g-type functions
    2    2
          0.44100000
          0.18000000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/La.ANO-rcc.Roos.24s21p15d5f3g2h.11s10p8d5f3g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
LANTHANUM (24s,21p,15d,5f,3g,2h) -> [11s,10p,8d,5f,3g,2h]
************************************************************************
* La Lanthanum atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,6s,6p (3/9). 5s,5p correlated in CASPT2              *
* Basic primitive:  23s19p14d from  K. Faegri                          *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            2p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            5f with exponent CASPT2 optimized                         *
*            4g with exponents 1.25*f                                  *
*            2h with exponents 1.2*g  (081118)                         *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              La(2D,s2d)    0.000  CASPT2  1/5                        *
*              La(2P,s2p)    0.000  CASPT2  1/5                        *
*              La+(1S,s2)    0.000  CASPT2  1/5                        *
*              La-(3F,s2d2)  0.000  CASPT2  1/5                        *
*              La(2D,s2d)    0.010  CASPT2  1/5                        *
*                                                                      *
* Results obtained with the smaller active space within parenthesis    *
* Contraction range: 6s5p3d1f - 11s10p8d5f3g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(La,2D)         2P       IP      EA      *
* MB: 6s5p3d             -8486.58239830   1.625   5.616   0.846        *
* DZP:7s6p4d1f           -8486.72007395   1.763   5.510  -0.190        *
* TZP:8s7p5d2f1g         -8486.77718444   1.876   5.498  -0.390        *
* QZP:9s8p6d3f2g         -8486.78980403   1.889   5.515  -0.443        *
* large:11s10p8d5f3g     -8486.79558758   1.892   5.518  -0.454        *
* Primitive:             -8486.79579089   1.893   5.517  -0.454        *
* Expt.                 		  1.975   5.652  -0.47         *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* for (6s)2(6d) and (6s)2(6p) we obtain (largest basis set)            *
* 2D J=3/2     0.000	     IP(2D,J=3/2 to 3F, J=2): 5.43 (5.56)      *
*    J=5/2     0.135(0.131)                                            *
* 2P J=1/2     1.853(1.887)                                            *
*    J=3/2     2.012(2.051)  Expt data within parenthesis              *
************************************************************************
Options
OrbitalEnergies
EndOptions
    57.0   5
* s-type functions
   24   11
   44334794.20000000
    8123190.06000000
    1933165.17000000
     530660.67500000
     162993.86400000
      54741.68130000
      19800.65040000
       7611.63314000
       3073.74453000
       1293.69218000
        564.23215000
        251.40762400
        115.66963400
         55.06898320
         26.69874160
         13.16322130
          6.41189459
          3.07135819
          1.42250633
          0.56974097
          0.22988546
          0.09195418
          0.03678167
          0.01471267
  0.000313770000 -0.000110580000  0.000050230000 -0.000023600000  0.000009570000 -0.000002810000  0.000003280000 -0.000010740000  0.000010820000 -0.000017370000  0.000038320000
  0.000663700000 -0.000234210000  0.000106410000 -0.000049990000  0.000020270000 -0.000005960000  0.000006940000 -0.000022730000  0.000022850000 -0.000036740000  0.000082030000
  0.001748860000 -0.000618410000  0.000281050000 -0.000132020000  0.000053550000 -0.000015750000  0.000018340000 -0.000060140000  0.000060700000 -0.000097360000  0.000212630000
  0.003977710000 -0.001411980000  0.000642080000 -0.000301710000  0.000122360000 -0.000035980000  0.000041890000 -0.000136950000  0.000137310000 -0.000221180000  0.000502600000
  0.008952630000 -0.003199860000  0.001456600000 -0.000684370000  0.000277620000 -0.000081670000  0.000095100000 -0.000312760000  0.000317430000 -0.000507340000  0.001071740000
  0.019557230000 -0.007071110000  0.003224350000 -0.001516470000  0.000614960000 -0.000180820000  0.000210430000 -0.000684930000  0.000680240000 -0.001102740000  0.002646260000
  0.042643330000 -0.015746560000  0.007203290000 -0.003386470000  0.001374480000 -0.000404480000  0.000471210000 -0.001560490000  0.001606430000 -0.002545500000  0.004917280000
  0.091820130000 -0.035180530000  0.016184270000 -0.007631520000  0.003094880000 -0.000909680000  0.001058090000 -0.003411830000  0.003320290000 -0.005458160000  0.014593020000
  0.187068980000 -0.077132510000  0.035892420000 -0.016922750000  0.006877700000 -0.002025340000  0.002361440000 -0.007918200000  0.008353540000 -0.013051340000  0.021252870000
  0.317224700000 -0.150878420000  0.071863560000 -0.034193220000  0.013879910000 -0.004077440000  0.004738200000 -0.015004900000  0.014014240000 -0.023740900000  0.076875830000
  0.348202760000 -0.214887480000  0.107149560000 -0.051144990000  0.020894240000 -0.006167990000  0.007212510000 -0.025215340000  0.028701490000 -0.042987070000  0.029691590000
  0.156241140000 -0.070245800000  0.034470830000 -0.017225110000  0.006861340000 -0.001968410000  0.002210070000 -0.002871970000 -0.006296520000  0.001305610000  0.178070330000
  0.008073970000  0.430182640000 -0.319100160000  0.169408100000 -0.069977960000  0.020521180000 -0.023737760000  0.066984930000 -0.044480610000  0.100704780000 -0.772263630000
  0.003374110000  0.578053910000 -0.617445880000  0.347368100000 -0.148376250000  0.044301980000 -0.052335120000  0.204104810000 -0.272645370000  0.384029340000  0.388375720000
 -0.002501570000  0.155620400000  0.034046890000 -0.017458570000  0.010554370000 -0.004025610000  0.006220420000 -0.096158500000  0.257330950000 -0.305461720000 -1.933105760000
  0.001669390000  0.006036770000  0.895517790000 -0.949324950000  0.456651050000 -0.136302550000  0.158859500000 -0.408896250000  0.148840150000 -0.637601190000  8.509309850000
 -0.001068640000 -0.000704740000  0.358014520000 -0.400345740000  0.215226500000 -0.069847840000  0.085124260000 -0.532644950000  1.093218260000 -1.003448430000 -1.4895239810e1
  0.000612370000  0.000415130000  0.006300500000  1.043355010000 -0.796006360000  0.266486450000 -0.335953330000  1.870904000000 -3.502898290000  5.854246880000 14.892032330000
 -0.000297360000 -0.000379490000  0.005215730000  0.493960980000 -0.598310810000  0.202814150000 -0.232598450000 -0.307878140000  3.364098400000 -8.841580060000 -9.882552210000
  0.000136630000  0.000190190000 -0.002033160000 -0.003276190000  0.959493840000 -0.416798360000  0.654615960000 -2.838258110000 -0.243700500000  8.752893060000  5.433125820000
 -0.000073940000 -0.000099020000  0.000946640000  0.008659990000  0.560609730000 -0.516063120000  0.486265440000  3.081744740000 -3.352035750000 -7.656179770000 -3.255522070000
  0.000039280000  0.000054170000 -0.000514230000 -0.004347030000 -0.037449180000  0.381135620000 -1.216168210000 -0.248273640000  5.475154530000  5.748046800000  1.879653570000
 -0.000018140000 -0.000025370000  0.000238960000  0.002039300000  0.022570050000  0.750246110000 -0.681781520000 -1.701349360000 -4.720507520000 -3.393739620000 -0.928486080000
  0.000005200000  0.000007210000 -0.000067790000 -0.000578800000 -0.006352180000  0.200846110000  1.484398900000  1.126038990000  1.938515520000  1.144329390000  0.280003160000
    6
 -1.4363365000e3 -2.3267950000e2 -5.1449600000e1 -1.1094500000e1 -1.789700000000 -0.186400000000
* p-type functions
   21   10
    3947501.17000000
     585217.19200000
     123114.08400000
      32036.71700000
       9868.88138000
       3496.48341000
       1383.57034000
        595.55617800
        272.99883700
        130.90304300
         64.74048750
         32.08192270
         16.24070830
          8.31512574
          4.04845718
          1.96206638
          0.82537179
          0.33014872
          0.13205949
          0.05282379
          0.02112952
  0.000021540000 -0.000010310000  0.000004740000 -0.000001770000  0.000000580000 -0.000001690000  0.000001900000 -0.000002750000  0.000004530000 -0.000009900000
  0.000078190000 -0.000037460000  0.000017250000 -0.000006430000  0.000002100000 -0.000006180000  0.000006910000 -0.000009800000  0.000016100000 -0.000038080000
  0.000275250000 -0.000132070000  0.000060800000 -0.000022660000  0.000007380000 -0.000021620000  0.000024430000 -0.000036390000  0.000059820000 -0.000116770000
  0.000960270000 -0.000462170000  0.000213130000 -0.000079600000  0.000025930000 -0.000076830000  0.000085340000 -0.000115280000  0.000189270000 -0.000527850000
  0.003364980000 -0.001626540000  0.000749330000 -0.000278980000  0.000090950000 -0.000264490000  0.000301930000 -0.000474290000  0.000781150000 -0.001207870000
  0.011578630000 -0.005646480000  0.002613020000 -0.000977720000  0.000318420000 -0.000949980000  0.001045150000 -0.001329500000  0.002183450000 -0.007343310000
  0.037509880000 -0.018570660000  0.008592680000 -0.003198750000  0.001043180000 -0.003016760000  0.003475550000 -0.005700420000  0.009413190000 -0.011823230000
  0.106238780000 -0.054275930000  0.025383200000 -0.009526640000  0.003102710000 -0.009313420000  0.010174550000 -0.012298760000  0.020283310000 -0.079762190000
  0.238261550000 -0.127589010000  0.059982240000 -0.022367570000  0.007300380000 -0.020935670000  0.024492060000 -0.042862110000  0.071234410000 -0.063382900000
  0.369646210000 -0.210502870000  0.101278320000 -0.038371810000  0.012493670000 -0.038345010000  0.040561860000 -0.037997970000  0.062118260000 -0.415502640000
  0.314986430000 -0.141887830000  0.060834570000 -0.021636510000  0.007092510000 -0.016933720000  0.025148300000 -0.086261660000  0.138679820000  0.445141960000
  0.103900500000  0.233770070000 -0.157745020000  0.061659990000 -0.020424170000  0.052292250000 -0.076812050000  0.240942100000 -0.429319020000 -0.424540130000
  0.005304810000  0.561904480000 -0.425713140000  0.179306630000 -0.058884890000  0.198095920000 -0.195909570000  0.026993470000 -0.035916050000  3.470373370000
  0.001336040000  0.314690070000 -0.128102300000  0.030897550000 -0.010109070000 -0.017571260000 -0.026834620000  0.506536670000 -0.740102080000 -7.291578520000
 -0.000766110000  0.039699780000  0.580412470000 -0.309203250000  0.107384390000 -0.273083640000  0.486815080000 -1.851760450000  3.675609130000  7.729581590000
  0.000264910000  0.000358640000  0.551272750000 -0.376458010000  0.130239250000 -0.545434000000  0.367229350000  1.560313480000 -5.299749300000 -5.194829600000
 -0.000132120000  0.000226040000  0.080450420000  0.415784910000 -0.175963050000  1.280610140000 -1.818513940000  0.445179810000  4.589900710000  2.609594740000
  0.000064170000 -0.000110500000 -0.005103800000  0.707959500000 -0.373289440000 -0.118740270000  1.857887190000 -2.260262320000 -3.577784690000 -1.396556860000
 -0.000033270000  0.000047020000  0.002595150000  0.112396670000  0.128280830000 -1.147308190000 -0.366682100000  3.145299670000  2.682744970000  0.797265330000
  0.000015700000 -0.000020470000 -0.001198350000  0.011438120000  0.736400460000  0.267210220000 -1.247264230000 -2.758701810000 -1.691032990000 -0.414887240000
 -0.000004990000  0.000006780000  0.000370470000 -0.003033960000  0.293645030000  0.577298760000  1.220111870000  1.318769740000  0.659581040000  0.142437970000
    4
 -2.0860410000e2 -4.3540800000e1 -8.407500000000 -1.026500000000
* d-type functions
   15    8
       3073.74453000
       1293.69218000
        564.23215000
        251.40762400
        115.66963400
         55.06898320
         26.69874160
         13.16322130
          6.41189459
          3.07135819
          1.42250633
          0.56974097
          0.22988546
          0.07826592
          0.03130637
  0.000359160000 -0.000163820000  0.000040530000 -0.000063600000  0.000064650000 -0.000129270000  0.000124000000 -0.000263460000
  0.001231920000 -0.000553790000  0.000129560000 -0.000178210000  0.000100480000  0.000028620000  0.000156960000  0.002447010000
  0.006645720000 -0.003047690000  0.000752060000 -0.001170160000  0.001158200000 -0.002223360000  0.002173560000 -0.003871910000
  0.028533910000 -0.013044910000  0.003113820000 -0.004483870000  0.003270580000 -0.002879930000  0.005619570000  0.031531820000
  0.097834460000 -0.045785440000  0.011243390000 -0.017149660000  0.015946500000 -0.027763990000  0.029322590000 -0.019481220000
  0.241458890000 -0.113417950000  0.027202590000 -0.039371380000  0.029296770000 -0.028203530000  0.052865150000  0.274900400000
  0.388355150000 -0.178284650000  0.044116460000 -0.069591360000  0.070380380000 -0.138418470000  0.145294870000 -0.161596360000
  0.340684620000 -0.095293900000  0.018169980000 -0.023667220000  0.001294810000  0.072137620000  0.023118180000  1.210343420000
  0.115564830000  0.254958200000 -0.071064040000  0.094477810000 -0.034766490000 -0.091590570000 -0.178017700000 -3.539180210000
  0.007697110000  0.517708900000 -0.159493440000  0.295068050000 -0.389374850000  0.995920170000 -1.070901910000  4.172468540000
  0.000606820000  0.337707620000 -0.041197240000  0.024395870000  0.179412080000 -1.318625130000  2.362077220000 -2.744317620000
 -0.000301920000  0.054851110000  0.270595430000 -0.805908670000  0.878871900000  0.186150470000 -2.450833670000  1.397823940000
  0.000115410000 -0.002949260000  0.497385920000 -0.036683490000 -0.957663260000  0.975079010000  1.924095300000 -0.730446850000
 -0.000050990000  0.001471990000  0.390777190000  0.529289770000 -0.200533600000 -1.497355300000 -1.331352780000  0.360299170000
  0.000018850000 -0.000526940000  0.081011570000  0.307969280000  0.875168730000  1.046054950000  0.690863130000 -0.154190310000
    3
 -3.2048000000e1 -4.372800000000 -0.224000000000
* f-type functions
    5    5
          5.93867800
          1.50358800
          0.60143500
          0.24057400
          0.10225200
  0.044432210000 -0.019824150000  0.063098120000 -0.568844540000  0.951700340000
  0.148512120000  0.205452700000  0.679520580000 -0.655709200000 -1.217654270000
  0.598138560000  0.675689970000 -0.094459500000  1.221168980000  1.265776580000
  0.312647000000 -0.574465370000 -1.032850990000 -1.251406680000 -0.995715520000
  0.169414650000 -0.532520800000  1.031260090000  0.779048130000  0.487874230000
    0
* g-type functions
    3    3
          0.75179300
          0.30071700
          0.12781500
  0.810413190000 -0.763159800000  0.643102290000
  0.247064390000  0.760708000000 -1.397813000000
  0.084862140000  0.438239690000  1.258120020000
    0
* h-type functions
    2    2
          0.90220000
          0.36080000
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Ce.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
CERIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Ce Cerium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ce(1G,f1d1s2)  0.000  CASPT2  1/4                       *
*              Ce(3F,f1d1s2)  0.000  CASPT2  1/4                       *
*              Ce+(4I,f1d2)   0.000  CASPT2  1/4                       *
*              Ce(1G,f1d1s2)  0.010  CASPT2  1/4                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Ce,1G)     3F      IP                   *
* MB: 6s5p3d1f        	-8853.38854803   0.204   5.849  	       *
* DZP:7s6p3d2f1g      	-8853.55738367   0.238   5.657  	       *
* TZP:8s7p4d3f2g1h    	-8853.59719933   0.274   5.712  	       *
* QZP:9s8p5d4f3g2h    	-8853.62064182   0.229   5.711++  	       *
* large:12s11p8d7f4g2h	-8853.62754563   0.224   5.728++  	       *
* Primitive:           	-8853.63121540   0.272   5.731  	       *
* Expt (J averaged).                     0.240   5.980                 *
*++ An imaginary levelshift of 0.1 was used                            *
*Note: more accurate results requires spin-orbit coupling              *
*A SOC calculation of the IP gives 5.53 eV (Expt. 5.54)                *
************************************************************************
Options
OrbitalEnergies
EndOptions
    58.0   5
* s-type functions
   25   12
   45191317.30000000
    8375256.96000000
    2008484.48000000
     553938.14100000
     170633.49100000
      57400.92380000
      20779.25380000
       7989.27326000
       3225.20602000
       1356.51771000
        591.15964500
        263.32783200
        121.07176300
         57.62530360
         27.94987250
         13.79309700
          6.72376354
          3.22291959
          1.49142031
          0.59320372
          0.23792043
          0.08040999
          0.02876124
          0.01150450
          0.00460118
  0.000329640000 -0.000116650000  0.000053170000 -0.000025090000  0.000010140000 -0.000003040000  0.000008460000 -0.000011200000  0.000011870000 -0.000016590000  0.000035240000 -0.000011340000
  0.000684890000 -0.000242670000  0.000110640000 -0.000052220000  0.000021090000 -0.000006320000  0.000017590000 -0.000023260000  0.000024630000 -0.000034520000  0.000074200000 -0.000023610000
  0.001799910000 -0.000639040000  0.000291440000 -0.000137540000  0.000055570000 -0.000016650000  0.000046380000 -0.000061470000  0.000065220000 -0.000091000000  0.000191390000 -0.000062190000
  0.004065820000 -0.001449170000  0.000661300000 -0.000312180000  0.000126110000 -0.000037780000  0.000105060000 -0.000138770000  0.000146660000 -0.000206280000  0.000450960000 -0.000141220000
  0.009109230000 -0.003269290000  0.001493440000 -0.000704940000  0.000284840000 -0.000085380000  0.000238090000 -0.000316540000  0.000336910000 -0.000467110000  0.000950750000 -0.000318960000
  0.019783450000 -0.007183000000  0.003286920000 -0.001553050000  0.000627330000 -0.000187900000  0.000521390000 -0.000685190000  0.000720240000 -0.001024540000  0.002360470000 -0.000704070000
  0.042881550000 -0.015901140000  0.007299930000 -0.003447990000  0.001393920000 -0.000418010000  0.001169730000 -0.001567300000  0.001681900000 -0.002293920000  0.004266210000 -0.001561630000
  0.091782320000 -0.035311670000  0.016302280000 -0.007722740000  0.003119720000 -0.000933930000  0.002579700000 -0.003353710000  0.003484540000 -0.005080080000  0.012980250000 -0.003527420000
  0.186225660000 -0.077053230000  0.035983330000 -0.017046010000  0.006900320000 -0.002071200000  0.005832770000 -0.007924300000  0.008626570000 -0.011437210000  0.017736150000 -0.007757720000
  0.315699040000 -0.150420770000  0.071884830000 -0.034361010000  0.013894510000 -0.004155690000  0.011380190000 -0.014481830000  0.014699250000 -0.022544180000  0.068826160000 -0.016070650000
  0.348392810000 -0.214544410000  0.107301590000 -0.051464560000  0.020939870000 -0.006305710000  0.018146490000 -0.025788040000  0.029332910000 -0.035590300000  0.018713060000 -0.023910430000
  0.158396330000 -0.072028080000  0.035396560000 -0.017723090000  0.007042570000 -0.002037590000  0.004063310000 -0.000506690000 -0.004974530000 -0.008457580000  0.177926770000 -0.006230850000
  0.008642700000  0.427005300000 -0.317972120000  0.169693910000 -0.069858280000  0.020810390000 -0.054141750000  0.059356460000 -0.049816020000  0.114411030000 -0.710687040000  0.099947270000
  0.003341740000  0.579674740000 -0.620652750000  0.351445210000 -0.149552230000  0.045639600000 -0.139853270000  0.221228330000 -0.276345350000  0.283882340000  0.483326360000  0.195146790000
 -0.002493610000  0.157424100000  0.031760630000 -0.017056910000  0.010354510000 -0.004406960000  0.040249420000 -0.136319610000  0.241679240000 -0.095314680000 -2.307415770000 -0.131072520000
  0.001667460000  0.006085640000  0.898137190000 -0.960459830000  0.461076620000 -0.139393680000  0.359682220000 -0.345841870000  0.247257530000 -0.983518130000  8.830293520000 -1.384788460000
 -0.001063300000 -0.000701700000  0.357765210000 -0.394038370000  0.210329100000 -0.070975000000  0.289070530000 -0.683326040000  1.026368000000 -0.232220850000 -1.4846053410e1  3.329130350000
  0.000602630000  0.000408160000  0.006419920000  1.050546080000 -0.801713990000  0.275304440000 -1.146168030000  2.424682820000 -3.928054200000  4.468322790000 14.490404540000 -3.981654190000
 -0.000285240000 -0.000364060000  0.004988520000  0.486647410000 -0.581186440000  0.195324250000 -0.075364010000 -1.438135170000  4.716950420000 -7.238800970000 -9.291905730000  3.214694510000
  0.000123670000  0.000173080000 -0.001834990000 -0.002341590000  0.963528140000 -0.414818600000  1.935686760000 -1.761425370000 -2.744692180000  7.234316080000  4.703126220000 -2.392017130000
 -0.000058400000 -0.000078180000  0.000734810000  0.006968030000  0.538047450000 -0.519602930000 -1.095013200000  3.362378090000  0.112046710000 -5.901859910000 -2.275540170000  2.082861530000
  0.000027340000  0.000038010000 -0.000353410000 -0.003021780000 -0.022690720000  0.566236030000 -1.167634190000 -2.520396750000  2.284268620000  4.503867770000  0.836793790000 -2.435340630000
 -0.000016350000 -0.000022560000  0.000214140000  0.001861540000  0.022623970000  0.772296240000  0.992202350000  0.468802220000 -3.608926590000 -3.594648220000  0.073933570000  3.847560640000
  0.000008770000  0.000012220000 -0.000113700000 -0.000988200000 -0.010686420000 -0.042307910000  0.215800850000  0.658596600000  2.458439210000  1.772344190000 -0.768463810000 -4.716626260000
 -0.000002650000 -0.000003700000  0.000034460000  0.000300020000  0.003308730000  0.027107840000  0.025801100000  0.019565290000 -0.224430960000 -0.107041120000  0.625190380000  2.767272470000
    6
 -1.4919358000e3 -2.4276050000e2 -5.3736400000e1 -1.1384200000e1 -1.738400000000 -0.168900000000
* p-type functions
   22   11
    3555062.42000000
     524129.96600000
     109980.94900000
      28617.52420000
       8834.96472000
       3139.55221000
       1245.36053000
        536.78966500
        245.86049300
        117.58398400
         57.77760050
         28.05662940
         14.06409730
          6.94695462
          3.39735340
          1.62215185
          0.72992149
          0.31474648
          0.12199870
          0.04879948
          0.01951979
          0.00780792
  0.000025280000 -0.000012150000  0.000005620000 -0.000002080000  0.000000830000 -0.000002220000  0.000002130000 -0.000003610000  0.000004120000 -0.000005260000  0.000006660000
  0.000092900000 -0.000044710000  0.000020700000 -0.000007670000  0.000003050000 -0.000008170000  0.000007780000 -0.000013130000  0.000015260000 -0.000020340000  0.000025470000
  0.000330770000 -0.000159470000  0.000073850000 -0.000027380000  0.000010900000 -0.000029250000  0.000028110000 -0.000048340000  0.000053790000 -0.000064310000  0.000082630000
  0.001167740000 -0.000565050000  0.000261910000 -0.000097040000  0.000038550000 -0.000103080000  0.000097490000 -0.000161500000  0.000195340000 -0.000284390000  0.000349770000
  0.004130100000 -0.002006960000  0.000930930000 -0.000345480000  0.000137680000 -0.000370120000  0.000358990000 -0.000630300000  0.000670260000 -0.000699270000  0.000930130000
  0.014260560000 -0.007003850000  0.003257030000 -0.001206930000  0.000479080000 -0.001278750000  0.001198790000 -0.001943710000  0.002466660000 -0.003941940000  0.004768880000
  0.045914570000 -0.022918950000  0.010690300000 -0.003973460000  0.001585140000 -0.004269760000  0.004173980000 -0.007453930000  0.007648320000 -0.007035100000  0.009713650000
  0.127076850000 -0.065767940000  0.030933320000 -0.011483640000  0.004555930000 -0.012151020000  0.011312790000 -0.018021410000  0.023912110000 -0.041300120000  0.049494850000
  0.271954080000 -0.147869670000  0.070280710000 -0.026243910000  0.010491470000 -0.028364890000  0.028123920000 -0.051753850000  0.050085120000 -0.035190660000  0.053320200000
  0.384483900000 -0.221455130000  0.106876550000 -0.039789250000  0.015727810000 -0.041651550000  0.037251830000 -0.053057880000  0.087318030000 -0.195738350000  0.223164270000
  0.275901190000 -0.082997020000  0.028261250000 -0.010022540000  0.004231790000 -0.012447230000  0.017812630000 -0.053436870000 -0.006766250000  0.229418660000 -0.239261420000
  0.066741840000  0.361719500000 -0.248662830000  0.100649470000 -0.041232060000  0.116475550000 -0.129934650000  0.293004700000 -0.203732750000 -0.161290350000  0.047427660000
  0.000484500000  0.564080650000 -0.437374550000  0.177409800000 -0.070279770000  0.188155370000 -0.152936920000  0.140487040000 -0.507252320000  1.714702350000 -1.842997040000
  0.001079910000  0.201547190000  0.099567960000 -0.068241720000  0.026999450000 -0.084073130000  0.043918120000  0.092500460000  0.781928380000 -4.189891730000  5.046679310000
 -0.000698790000  0.009351510000  0.696777390000 -0.404842600000  0.178831480000 -0.559270810000  0.737252110000 -2.035162150000  1.229875660000  4.955512040000 -6.537628590000
  0.000281420000  0.002366610000  0.368077660000 -0.204869270000  0.075544670000 -0.082018040000 -0.410636040000  3.113609120000 -3.825197070000 -3.655329500000  5.577995630000
 -0.000145900000 -0.000920590000  0.024321520000  0.522838480000 -0.298331390000  1.434332610000 -1.219933820000 -1.657572950000  4.830763010000  1.872573660000 -3.872736420000
  0.000069520000  0.000406880000  0.002882800000  0.602561790000 -0.348596990000 -0.772486410000  1.858956610000 -0.590776070000 -4.318472980000 -0.529234750000  2.607279840000
 -0.000033340000 -0.000199880000 -0.001276460000  0.109301380000  0.342387190000 -0.814683520000 -0.798765550000  2.089862410000  3.386421820000 -0.493277570000 -2.094174570000
  0.000017940000  0.000108340000  0.000690020000 -0.005685750000  0.722443070000  0.496498280000 -0.822988110000 -2.272393940000 -2.290357800000  1.464193300000  2.154622810000
 -0.000008580000 -0.000051760000 -0.000338040000  0.002973170000  0.123167830000  0.394044190000  1.131868180000  1.193570510000  0.857045450000 -2.136516870000 -2.121134570000
  0.000002720000  0.000016420000  0.000108010000 -0.000871180000  0.013147130000  0.035840770000  0.051124080000 -0.005083320000  0.083630120000  1.546452000000  1.297710360000
    4
 -2.1749700000e2 -4.5486900000e1 -8.604800000000 -0.981000000000
* d-type functions
   15    8
       3225.20602000
       1356.51771000
        591.15964500
        263.32783200
        121.07176300
         57.62530360
         27.94987250
         13.79309700
          6.72376354
          3.22291959
          1.49142031
          0.59320372
          0.23792043
          0.08040999
          0.03216400
  0.000360800000 -0.000166200000  0.000044090000 -0.000071470000  0.000077760000 -0.000131330000  0.000087030000 -0.000166870000
  0.001231630000 -0.000558910000  0.000140180000 -0.000189870000  0.000066810000 -0.000013010000  0.000331550000  0.002279250000
  0.006624650000 -0.003068430000  0.000812090000 -0.001302510000  0.001365270000 -0.002263510000  0.001596500000 -0.002184110000
  0.028458790000 -0.013137620000  0.003362480000 -0.004853350000  0.003054790000 -0.003565120000  0.007439490000  0.031673470000
  0.097854540000 -0.046261240000  0.012184710000 -0.019040050000  0.018186170000 -0.028927910000  0.024504260000  0.001136250000
  0.242005000000 -0.114831120000  0.029535270000 -0.042914080000  0.028022380000 -0.034237850000  0.066784710000  0.271509420000
  0.389366280000 -0.180597330000  0.047925230000 -0.078104080000  0.084147070000 -0.141804770000  0.106327860000 -0.106916330000
  0.339948420000 -0.094010090000  0.018902210000 -0.022271280000 -0.016588050000  0.060433880000  0.087760070000  1.036428180000
  0.114125110000  0.261533660000 -0.078544840000  0.100979430000 -0.000427180000 -0.045605670000 -0.345344990000 -3.347324700000
  0.007458900000  0.519486240000 -0.172372880000  0.343896340000 -0.530374730000  1.041138550000 -0.706642490000  4.090452940000
  0.000640830000  0.331568860000 -0.036474790000 -0.026206540000  0.444747230000 -1.615179850000  1.961032010000 -2.759134950000
 -0.000281690000  0.052181060000  0.303231930000 -0.922819830000  0.685300140000  0.761787760000 -2.240515170000  1.447734480000
  0.000119770000 -0.002867090000  0.535925310000  0.179587190000 -1.148951210000  0.376716290000  1.934920950000 -0.787762960000
 -0.000046180000  0.001400860000  0.352351010000  0.609635220000  0.315772620000 -1.198908380000 -1.528124600000  0.413263520000
  0.000018780000 -0.000521180000  0.014705080000  0.112964490000  0.629437600000  1.092377710000  0.902438040000 -0.186850410000
    2
 -3.3580200000e1 -4.398800000000
* f-type functions
   11    7
        117.58398400
         57.77760050
         28.05662940
         14.06409730
          6.94695462
          3.39735340
          1.62215185
          0.72992149
          0.31474648
          0.12589859
          0.05035943
  0.003095370000 -0.002219090000  0.001679610000 -0.000046320000  0.000111560000 -0.003854980000  0.019577490000
  0.010216910000 -0.007822430000  0.009162990000  0.013319960000 -0.014879880000 -0.006916830000  0.001308540000
  0.037729980000 -0.027047960000  0.020176860000 -0.001571970000  0.003607470000 -0.041350580000  0.238575420000
  0.098228970000 -0.074856040000  0.083546790000  0.109489320000 -0.120546970000 -0.062119940000 -0.030015020000
  0.209828150000 -0.153269400000  0.118538330000  0.009326100000 -0.023399060000 -0.329095790000  1.519251560000
  0.299510760000 -0.231539930000  0.316451810000  0.532771060000 -0.636321290000 -0.328031210000 -2.776032830000
  0.334984470000 -0.191450450000  0.034031360000 -0.622075770000  1.311474790000  1.633567530000  2.307428770000
  0.270344560000  0.292093750000 -0.851568730000 -0.494391440000 -0.798415140000 -2.096421900000 -1.449980840000
  0.140483400000  0.475194490000  0.147837360000  1.134527500000 -0.238948710000  1.898287640000  0.847576850000
  0.034603120000  0.331476470000  0.566194180000 -0.443020120000  1.075245880000 -1.451021550000 -0.448606330000
  0.006783820000  0.073522760000  0.188310280000 -0.487672370000 -1.060443400000  0.777913670000  0.179667870000
    1
 -0.314500000000
* g-type functions
    4    4
          2.27637200
          0.91054900
          0.36421960
          0.14568800
  0.144565650000 -0.339596960000  1.007951640000 -0.714919600000
  0.643961960000 -0.514361370000 -0.692893130000  1.220676650000
  0.364029810000  0.668153730000 -0.176504170000 -1.428043650000
  0.066268180000  0.412471850000  0.630532660000  1.044608990000
    0
* h-type functions
    2    2
          1.09265880
          0.43706352
  0.749155160000 -0.896501630000
  0.379975870000  1.104792720000
    0

/Pr.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
PRASEODYMIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Pr Praseodymium atom                                                 *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Pr(4I,f3s2)    0.000  CASPT2  1/4                       *
*              Pr(4I,f2d1s2)  0.000  CASPT2  1/4                       *
*              Pr+(5I,f3s1)   0.000  CASPT2  1/4                       *
*              Pr(4I,f3s2)    0.010  CASPT2  1/4                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Pr,4I)  4I,f2d1s2   IP                  *
* MB: 6s5p3d1f        	-9229.82255291  -0.066   5.085  	       *
* DZP:7s6p3d2f1g      	-9230.05528455   0.690   5.305  	       *
* TZP:8s7p4d3f2g1h     	-9230.11592861   0.652   5.349  	       *
* QZP:9s8p5d4f3g2h    	-9230.13127839   0.588   5.337  	       *
* large:12s11p8d7f4g2h	-9230.14563185   0.595   5.348  	       *
* Primitive:           	-9230.14610250   0.594   5.349  	       *
* Expt (J averaged).                     0.495   5.473                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
    59.0   5
* s-type functions
   25   12
   45930612.70000000
    8598448.44000000
    2075998.45000000
     575022.13200000
     177618.16000000
      59841.46570000
      21675.99420000
       8333.65735000
       3362.45594000
       1413.10085000
        615.29742200
        273.93069700
        125.90389000
         59.92292410
         29.08479450
         14.36995690
          7.00674645
          3.35821993
          1.55125993
          0.61186856
          0.24356801
          0.09742720
          0.03897088
          0.01558835
          0.00623534
  0.000346960000 -0.000123280000  0.000056390000 -0.000026630000  0.000010660000 -0.000003220000  0.000008230000 -0.000012480000  0.000016530000 -0.000015710000  0.000013370000 -0.000034930000
  0.000709180000 -0.000252310000  0.000115440000 -0.000054520000  0.000021830000 -0.000006580000  0.000016840000 -0.000025510000  0.000033790000 -0.000032240000  0.000027680000 -0.000072190000
  0.001859220000 -0.000662820000  0.000303360000 -0.000143260000  0.000057360000 -0.000017300000  0.000044310000 -0.000067180000  0.000089070000 -0.000084370000  0.000071280000 -0.000186580000
  0.004171800000 -0.001493150000  0.000683780000 -0.000323010000  0.000129310000 -0.000039000000  0.000099730000 -0.000150920000  0.000199730000 -0.000191640000  0.000166560000 -0.000433250000
  0.009305580000 -0.003353870000  0.001537540000 -0.000726250000  0.000290830000 -0.000087730000  0.000224980000 -0.000341670000  0.000453660000 -0.000425290000  0.000350790000 -0.000923300000
  0.020101120000 -0.007329890000  0.003366120000 -0.001591540000  0.000637140000 -0.000192100000  0.000490260000 -0.000739930000  0.000976900000 -0.000954200000  0.000861170000 -0.002223090000
  0.043335370000 -0.016140340000  0.007436580000 -0.003515030000  0.001408310000 -0.000424960000  0.001093510000 -0.001667700000  0.002223100000 -0.002027800000  0.001563760000 -0.004180390000
  0.092231600000 -0.035643110000  0.016515090000 -0.007828990000  0.003134430000 -0.000944680000  0.002400260000 -0.003601780000  0.004731630000 -0.004800890000  0.004665410000 -0.011881400000
  0.186299700000 -0.077409880000  0.036283730000 -0.017201390000  0.006900840000 -0.002083830000  0.005395440000 -0.008292320000  0.011133950000 -0.009662930000  0.006472000000 -0.017927310000
  0.315126020000 -0.150625310000  0.072242370000 -0.034557800000  0.013849500000 -0.004171500000  0.010508670000 -0.015591500000  0.020293740000 -0.022185580000  0.024405340000 -0.060948690000
  0.348004260000 -0.214325760000  0.107563730000 -0.051632830000  0.020819200000 -0.006302590000  0.016668480000 -0.026282520000  0.036115990000 -0.026324060000  0.007154600000 -0.027578160000
  0.158819830000 -0.071145450000  0.034813080000 -0.017423470000  0.006857890000 -0.002014700000  0.003711020000 -0.002817220000  0.000346210000 -0.023094770000  0.062846690000 -0.138957520000
  0.008792620000  0.427895050000 -0.320592710000  0.171423530000 -0.069950020000  0.021023540000 -0.050316360000  0.069358170000 -0.085647660000  0.146169370000 -0.247493740000  0.590196250000
  0.003334530000  0.579068910000 -0.623281460000  0.353953590000 -0.149264760000  0.045705410000 -0.128509280000  0.216415210000 -0.316272150000  0.147092420000  0.168635580000 -0.259267410000
 -0.002500210000  0.156404320000  0.038322420000 -0.022610370000  0.012775020000 -0.004854630000  0.036683600000 -0.102705610000  0.196746400000  0.187334790000 -0.867151270000  1.824859040000
  0.001675850000  0.006037320000  0.901453540000 -0.971626300000  0.462163040000 -0.141234290000  0.335698260000 -0.453057080000  0.628594120000 -1.551194360000  3.156598930000 -8.039368170000
 -0.001067940000 -0.000774690000  0.352611200000 -0.372714300000  0.195152480000 -0.065270790000  0.262063730000 -0.562290860000  0.805467140000  1.056260610000 -4.888342610000 14.277813580000
  0.000606070000  0.000481550000  0.005731940000  1.049887910000 -0.790582540000  0.270462440000 -1.078499250000  2.309459580000 -4.590870040000  2.440423000000  4.025666840000 -1.4782806510e1
 -0.000289760000 -0.000369970000  0.004738300000  0.476785100000 -0.557306950000  0.190615080000  0.030390870000 -1.219332340000  5.994209610000 -5.443705800000 -1.645453960000 10.383463260000
  0.000131770000  0.000180740000 -0.001777090000 -0.000190480000  0.928662290000 -0.402646250000  1.516501550000 -2.109320860000 -3.968204640000  6.638564670000 -0.390791170000 -6.408545030000
 -0.000073500000 -0.000108380000  0.000935950000  0.009215920000  0.560461150000 -0.524345640000 -0.477897880000  3.746149320000  0.716349790000 -7.125074460000  1.932903400000  4.744607360000
  0.000042490000  0.000061600000 -0.000532730000 -0.004446590000 -0.039908010000  0.333808740000 -1.429076120000 -2.198716690000  2.379256230000  6.534673040000 -3.448377390000 -3.827616540000
 -0.000023440000 -0.000034070000  0.000283130000  0.002644050000  0.037706450000  0.867322400000  0.438272780000 -0.486192220000 -3.402444140000 -4.484361690000  4.772194820000  3.158972430000
  0.000010950000  0.000016010000 -0.000136630000 -0.001157970000 -0.012146460000  0.109694320000  0.806329350000  1.155807620000  1.908755220000  1.477600240000 -4.979568240000 -2.318972600000
 -0.000003160000 -0.000004620000  0.000039180000  0.000339990000  0.003877040000  0.002229550000 -0.069986790000 -0.079092010000 -0.115265570000  0.292554720000  2.729942720000  1.021394340000
    6
 -1.5489628000e3 -2.5333420000e2 -5.6355800000e1 -1.1925700000e1 -1.783300000000 -0.167500000000
* p-type functions
   22   11
    3874286.95000000
     573050.98200000
     120213.60100000
      31189.86590000
       9581.57756000
       3386.03768000
       1336.42201000
        573.48715000
        261.54509700
        124.48843300
         60.86494960
         29.43595840
         14.70047680
          7.24802857
          3.50824428
          1.65430979
          0.74257092
          0.31537233
          0.12614893
          0.05045957
          0.02018382
          0.00807353
  0.000025450000 -0.000012290000  0.000005690000 -0.000002080000  0.000000880000 -0.000002450000  0.000002290000 -0.000003750000  0.000004000000 -0.000001330000  0.000008000000
  0.000092570000 -0.000044770000  0.000020730000 -0.000007580000  0.000003190000 -0.000008920000  0.000008320000 -0.000013570000  0.000014740000 -0.000005080000  0.000030160000
  0.000326630000 -0.000158220000  0.000073290000 -0.000026800000  0.000011290000 -0.000031640000  0.000029740000 -0.000048870000  0.000050630000 -0.000016030000  0.000098090000
  0.001142550000 -0.000555460000  0.000257540000 -0.000094100000  0.000039570000 -0.000110490000  0.000102300000 -0.000165860000  0.000188100000 -0.000069490000  0.000403250000
  0.004011690000 -0.001958640000  0.000908650000 -0.000332440000  0.000140250000 -0.000394000000  0.000373540000 -0.000618690000  0.000607840000 -0.000172130000  0.001098240000
  0.013792410000 -0.006804560000  0.003165550000 -0.001156940000  0.000485990000 -0.001354240000  0.001243340000 -0.002000790000  0.002389350000 -0.000950080000  0.005401320000
  0.044425700000 -0.022270350000  0.010387990000 -0.003806110000  0.001607590000 -0.004526200000  0.004324280000 -0.007212320000  0.006777490000 -0.001719950000  0.011495450000
  0.123776520000 -0.064289220000  0.030248360000 -0.011075720000  0.004649710000 -0.012941430000  0.011805100000 -0.018901160000  0.023615720000 -0.009948440000  0.055943740000
  0.268313670000 -0.146375060000  0.069559550000 -0.025597550000  0.010836160000 -0.030633760000  0.029661630000 -0.050115050000  0.043824530000 -0.008875380000  0.066115540000
  0.386097760000 -0.223301050000  0.107872540000 -0.039632120000  0.016573980000 -0.045773970000  0.040290480000 -0.062316690000  0.094760450000 -0.048343070000  0.256032030000
  0.281717820000 -0.089028690000  0.031262860000 -0.010937110000  0.004894710000 -0.015256990000  0.020188700000 -0.040608050000 -0.027467540000  0.051402610000 -0.239893300000
  0.068604250000  0.362475970000 -0.250013460000  0.099524930000 -0.043285570000  0.128175920000 -0.139164360000  0.261199200000 -0.131890950000 -0.045646400000  0.024021520000
  0.000498900000  0.567934540000 -0.441690160000  0.176803170000 -0.074196410000  0.207711480000 -0.171448220000  0.253221310000 -0.667303590000  0.456221250000 -2.277748860000
  0.001065380000  0.199250980000  0.113218790000 -0.074391600000  0.031337010000 -0.097526200000  0.067415110000 -0.144237370000  1.147545190000 -1.004534840000  6.137162470000
 -0.000660190000  0.008919170000  0.705053190000 -0.400604380000  0.191364390000 -0.653610460000  0.849490400000 -1.790734770000  0.558466820000  0.984090100000 -7.809474940000
  0.000279430000  0.001816880000  0.353790450000 -0.188844150000  0.062292910000  0.065132740000 -0.750455940000  3.163718060000 -3.098285720000 -0.414369200000  6.574263320000
 -0.000144770000 -0.000770770000  0.021143190000  0.524021360000 -0.321449200000  1.407150090000 -0.848761340000 -2.092581920000  4.381701950000 -0.239531970000 -4.399462700000
  0.000066930000  0.000366230000  0.004486440000  0.596205820000 -0.322641450000 -0.857194870000  1.836777300000 -0.082642200000 -4.315193270000  0.785312870000  2.718247490000
 -0.000035360000 -0.000175800000 -0.001553110000  0.104419700000  0.321187210000 -0.772460740000 -1.099196400000  1.770266270000  3.652410430000 -1.382837140000 -1.757236510000
  0.000018350000  0.000094860000  0.000879470000 -0.000130230000  0.739700250000  0.581400090000 -0.605167680000 -2.237724650000 -2.562020510000  2.169172210000  1.227132760000
 -0.000008720000 -0.000044920000 -0.000427780000  0.000706400000  0.118659280000  0.314088660000  1.154991860000  1.356260320000  1.070452700000 -2.771057010000 -0.811379090000
  0.000002760000  0.000014230000  0.000136010000 -0.000142050000  0.009842010000  0.004248990000 -0.046973980000 -0.088036030000  0.026355410000  1.988144180000  0.366560640000
    4
 -2.2681700000e2 -4.7730000000e1 -9.009500000000 -0.991200000000
* d-type functions
   15    8
       3362.45594000
       1413.10085000
        615.29742200
        273.93069700
        125.90389000
         59.92292410
         29.08479450
         14.36995690
          7.00674645
          3.35821993
          1.55125993
          0.61186856
          0.24356801
          0.08175098
          0.03270039
  0.000366630000 -0.000169260000  0.000046760000 -0.000072910000  0.000071090000 -0.000110990000  0.000098050000 -0.000167550000
  0.001245150000 -0.000566260000  0.000146860000 -0.000187850000  0.000069050000 -0.000059020000  0.000325580000  0.002214260000
  0.006685970000 -0.003104230000  0.000855330000 -0.001319040000  0.001245100000 -0.001923740000  0.001777190000 -0.002219590000
  0.028692770000 -0.013277170000  0.003522050000 -0.004834550000  0.002896100000 -0.003743360000  0.007599720000  0.030621310000
  0.098703390000 -0.046789180000  0.012816690000 -0.019213140000  0.016683840000 -0.025210880000  0.026734230000 -0.000230230000
  0.243877380000 -0.116023350000  0.030933930000 -0.042762320000  0.026448550000 -0.034915870000  0.067934590000  0.259360230000
  0.390872170000 -0.181659470000  0.050235080000 -0.078927020000  0.076954470000 -0.120336810000  0.116316680000 -0.115799420000
  0.337869110000 -0.090464010000  0.018299930000 -0.019352330000 -0.012546490000  0.034549070000  0.082749630000  1.075084710000
  0.111351630000  0.268692200000 -0.082943860000  0.098209890000 -0.006317590000  0.000433050000 -0.331699530000 -3.384836540000
  0.006768580000  0.517321080000 -0.180262730000  0.354954640000 -0.494369910000  0.867223080000 -0.811167620000  4.109847190000
  0.000494080000  0.327426370000 -0.030860150000 -0.052729880000  0.438614940000 -1.307692220000  2.106536170000 -2.749118310000
 -0.000296940000  0.052515400000  0.331432840000 -0.922671010000  0.588318960000  0.396949180000 -2.297770550000  1.416830240000
  0.000120450000 -0.002906660000  0.527002530000  0.231991080000 -1.006957420000  0.706020000000  1.880279970000 -0.750565780000
 -0.000047250000  0.001525700000  0.340663340000  0.596032310000  0.172396730000 -1.405534180000 -1.361087300000  0.370209280000
  0.000019140000 -0.000560970000  0.005510710000  0.108106720000  0.747179760000  1.148564740000  0.727378650000 -0.153769460000
    3
 -3.5433400000e1 -4.653400000000 -0.100000000000
* f-type functions
   11    7
        124.48843300
         60.86494960
         29.43595840
         14.70047680
          7.24802857
          3.50824428
          1.65430979
          0.74257092
          0.31537233
          0.12614893
          0.05045957
  0.003149220000 -0.002531770000  0.001915570000 -0.000413850000  0.000911170000 -0.007335820000  0.017460760000
  0.010615350000 -0.008982790000  0.010192770000 -0.005135870000  0.016488760000 -0.013738250000  0.013178680000
  0.039577760000 -0.031908470000  0.024009450000 -0.005134780000  0.010842710000 -0.089650270000  0.225176950000
  0.103109200000 -0.086818790000  0.093506760000 -0.045179510000  0.141144540000 -0.139457230000  0.137356470000
  0.218902390000 -0.172018660000  0.132484760000 -0.032909030000  0.059704320000 -0.473091020000  1.055074820000
  0.313198510000 -0.235137350000  0.313207210000 -0.186743700000  0.567000680000  0.071632980000 -2.479928220000
  0.338200740000 -0.126620950000 -0.057220870000  0.174719460000 -1.029827140000  1.356458660000  2.440165920000
  0.257526800000  0.329029450000 -0.767236940000  0.234074700000 -0.022451090000 -1.957497350000 -1.731731880000
  0.131779560000  0.442157440000  0.168853050000 -0.151178700000  1.206792480000  1.668312710000  1.069284120000
 -0.004589060000  0.351550960000  0.554801830000 -0.730827640000 -1.305569920000 -1.036537540000 -0.548280780000
  0.027346210000  0.030356450000  0.211712680000  1.224264280000  0.571993780000  0.361203040000  0.182786240000
    1
 -0.346900000000
* g-type functions
    4    4
          2.84040500
          1.13616200
          0.45446500
          0.18178600
  0.207501360000 -0.494721130000  0.915314690000 -0.733276670000
  0.549758220000 -0.370354110000 -0.696588860000  1.313306880000
  0.422789440000  0.571167290000 -0.216736970000 -1.448257350000
  0.079424380000  0.415480470000  0.726162430000  0.978293060000
    0
* h-type functions
    2    2
          1.36339400
          0.54535800
  0.703710570000 -0.932599090000
  0.434370850000  1.084560560000
    0

/Nd.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
NEODYMIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Nd Neodymium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Nd(5Ig,f4s2)    0.000  CASPT2  1/4  no active 5d        *
*              Nd(5Lu,f3d1s2)  0.000  CASPT2  1/4                      *
*              Nd+(6Ig,f4s1)   0.000  CASPT2  1/4  no active 5d        *
*              Nd(5Ig,f3s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Nd,1G)      5Lu      IP(6Ig)           *
* MB: 6s5p3d1f          -9616.11552904     1.108   5.190	       *
* DZP:7s6p3d2f1g        -9616.34773676     1.038   5.472	       *
* TZP:8s7p4d3f2g1h      -9616.42696882     0.851   5.453	       *
* QZP:9s8p5d4f3g2h      -9616.44728268     0.760   5.473	       *
* large:12s11p8d7f4g2h  -9616.46771163     0.735   5.493	       *
* Primitive:            -9616.47191973     0.931   5.459	       *
* Expt (J averaged).                       0.845   5.510               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    60.0   5
* s-type functions
   25   12
   46423811.40000000
    8793995.87000000
    2140753.57000000
     596157.96200000
     184797.31000000
      62395.65750000
      22629.07740000
       8704.47094000
       3511.77776000
       1475.14185000
        641.91741700
        285.71138500
        131.27921000
         62.48217540
         30.34765010
         15.00977690
          7.32311142
          3.51071425
          1.61987456
          0.63444357
          0.25377742
          0.10151097
          0.04060439
          0.01624175
          0.00649670
  0.000366360000 -0.000130700000  0.000060290000 -0.000027790000  0.000011150000 -0.000003300000  0.000006410000 -0.000013360000  0.000011460000 -0.000019800000  0.000015850000 -0.000037290000
  0.000734750000 -0.000262490000  0.000121090000 -0.000055820000  0.000022400000 -0.000006630000  0.000012870000 -0.000026820000  0.000022980000 -0.000039780000  0.000032120000 -0.000075550000
  0.001921400000 -0.000687820000  0.000317420000 -0.000146310000  0.000058720000 -0.000017380000  0.000033770000 -0.000070410000  0.000060420000 -0.000104290000  0.000082880000 -0.000195100000
  0.004279030000 -0.001537940000  0.000710150000 -0.000327440000  0.000131390000 -0.000038890000  0.000075470000 -0.000157130000  0.000134550000 -0.000233340000  0.000190700000 -0.000448260000
  0.009500430000 -0.003438570000  0.001589510000 -0.000732840000  0.000294150000 -0.000087080000  0.000169350000 -0.000353550000  0.000303920000 -0.000522660000  0.000405880000 -0.000956630000
  0.020400640000 -0.007471220000  0.003459710000 -0.001596670000  0.000640670000 -0.000189580000  0.000367330000 -0.000763330000  0.000651690000 -0.001137670000  0.000965360000 -0.002266500000
  0.043724770000 -0.016356450000  0.007599450000 -0.003506260000  0.001408040000 -0.000416970000  0.000812990000 -0.001702650000  0.001470510000 -0.002504360000  0.001824810000 -0.004313340000
  0.092499010000 -0.035902780000  0.016775500000 -0.007762620000  0.003114870000 -0.000921400000  0.001779250000 -0.003681520000  0.003123120000 -0.005532030000  0.005068300000 -0.011885760000
  0.185980020000 -0.077581910000  0.036671810000 -0.016972080000  0.006824180000 -0.002022230000  0.003961710000 -0.008346120000  0.007270180000 -0.012166900000  0.007801000000 -0.018553420000
  0.314051780000 -0.150501470000  0.072786140000 -0.033992330000  0.013650800000 -0.004035630000  0.007741630000 -0.015884330000  0.013306880000 -0.024292810000  0.025524260000 -0.059854510000
  0.347753270000 -0.213956740000  0.108247230000 -0.050739910000  0.020499510000 -0.006089080000  0.012126120000 -0.026057160000  0.023337590000 -0.036869010000  0.012614090000 -0.031378180000
  0.160056120000 -0.071533370000  0.035128990000 -0.017140920000  0.006751450000 -0.001949790000  0.002973630000 -0.004066430000  0.000801880000 -0.011435580000  0.057231400000 -0.130477620000
  0.009178770000  0.426456290000 -0.322840350000  0.168961790000 -0.068930220000  0.020337520000 -0.037502150000  0.073017560000 -0.056326000000  0.127497790000 -0.237666750000  0.563774460000
  0.003309610000  0.579533680000 -0.629595590000  0.350629810000 -0.147674340000  0.044338180000 -0.092598880000  0.209849810000 -0.201257490000  0.282877010000  0.101218370000 -0.189955830000
 -0.002494680000  0.157064480000  0.039650930000 -0.024182510000  0.013501840000 -0.004912960000  0.022932630000 -0.083276430000  0.115665670000 -0.032510150000 -0.776142010000  1.749865880000
  0.001675800000  0.006091850000  0.914209850000 -0.972196230000  0.457826100000 -0.137178230000  0.251545370000 -0.489145520000  0.386292100000 -1.182944390000  2.966550630000 -8.072540910000
 -0.001066170000 -0.000778890000  0.354858570000 -0.358780580000  0.184777370000 -0.060432460000  0.177075270000 -0.496771200000  0.571139430000 -0.083945470000 -4.045862810000 14.475897280000
  0.000602830000  0.000448540000 -0.005669310000  1.053379680000 -0.776485050000  0.258626810000 -0.735772630000  2.117344390000 -2.681309040000  4.512186360000  2.059272360000 -1.5060534020e1
 -0.000286430000 -0.000390900000 -0.000437930000  0.474520880000 -0.539314020000  0.178813630000 -0.049723970000 -0.888048460000  2.715351790000 -7.169201910000  0.993650580000 10.614878340000
  0.000130350000  0.000181480000 -0.001909080000 -0.003056990000  0.900890680000 -0.373263880000  1.037327970000 -2.217053800000 -0.238790480000  6.716654600000 -3.360763960000 -6.634880220000
 -0.000073490000 -0.000110080000  0.000705190000  0.006933580000  0.569261210000 -0.500632500000  0.012365600000  2.942850430000 -2.609082330000 -4.915704990000  5.284290200000  4.962868290000
  0.000042390000  0.000062450000 -0.000468280000 -0.004184440000 -0.034538740000  0.259978760000 -1.222887980000 -0.699366140000  3.938018920000  2.126302540000 -6.685698650000 -3.896114620000
 -0.000023370000 -0.000034200000  0.000236570000  0.002354050000  0.038177300000  0.858429160000 -0.227380190000 -1.187285380000 -2.455797880000  0.533785780000  6.947055980000  2.975950790000
  0.000010910000  0.000016220000 -0.000119690000 -0.001071240000 -0.010863520000  0.152807790000  0.995286170000  0.684976940000 -0.331783090000 -1.882977450000 -5.406977300000 -1.904928880000
 -0.000003150000 -0.000004670000  0.000033670000  0.000317170000  0.003756250000  0.021133320000  0.174273360000  0.363184260000  1.133137760000  1.211990370000  2.276914760000  0.712102010000
    6
 -1.6072607000e3 -2.6419890000e2 -5.9056500000e1 -1.2495200000e1 -1.851400000000 -0.173700000000
* p-type functions
   22   11
    4275119.49000000
     635349.26100000
     133347.64200000
      34508.66950000
      10547.55640000
       3705.31500000
       1454.48350000
        621.17395700
        282.05983100
        133.64194200
         65.06089920
         31.38908440
         15.63164250
          7.70588891
          3.71239929
          1.74107942
          0.77891246
          0.31156498
          0.12462599
          0.04985040
          0.01994016
          0.00797606
  0.000025340000 -0.000012290000  0.000005710000 -0.000002050000  0.000000820000 -0.000001810000  0.000002190000 -0.000004120000  0.000004220000 -0.000001790000  0.000007820000
  0.000091060000 -0.000044210000  0.000020560000 -0.000007380000  0.000002940000 -0.000006500000  0.000007870000 -0.000014730000  0.000015340000 -0.000006630000  0.000029030000
  0.000317900000 -0.000154620000  0.000071910000 -0.000025830000  0.000010300000 -0.000022800000  0.000027740000 -0.000052330000  0.000052530000 -0.000021630000  0.000094330000
  0.001099780000 -0.000536810000  0.000249900000 -0.000089800000  0.000035760000 -0.000078890000  0.000095180000 -0.000176570000  0.000190390000 -0.000085820000  0.000377450000
  0.003827230000 -0.001876100000  0.000873730000 -0.000313980000  0.000125300000 -0.000277850000  0.000339770000 -0.000647700000  0.000622780000 -0.000241080000  0.001043480000
  0.013087200000 -0.006480500000  0.003027110000 -0.001088590000  0.000433240000 -0.000953990000  0.001145330000 -0.002103950000  0.002368690000 -0.001119890000  0.004964080000
  0.042167390000 -0.021207730000  0.009928770000 -0.003571430000  0.001426490000 -0.003169400000  0.003893880000 -0.007491860000  0.006942230000 -0.002532320000  0.010899270000
  0.118477000000 -0.061671840000  0.029130330000 -0.010499160000  0.004177180000 -0.009188580000  0.010992820000 -0.020060950000  0.023446650000 -0.011509330000  0.051549700000
  0.261282530000 -0.142765540000  0.068066250000 -0.024571570000  0.009829850000 -0.021916740000  0.027138750000 -0.053050820000  0.046520150000 -0.015318740000  0.065516210000
  0.386196200000 -0.224029600000  0.108717810000 -0.039397700000  0.015642950000 -0.034200250000  0.040182250000 -0.070612750000  0.096398900000 -0.053924410000  0.244270880000
  0.291759330000 -0.101611870000  0.038240100000 -0.013010770000  0.005357750000 -0.012838850000  0.018730820000 -0.045862720000 -0.012868130000  0.037975480000 -0.202764500000
  0.074004080000  0.350098100000 -0.242916200000  0.094292160000 -0.038603020000  0.090232340000 -0.121066570000  0.272046140000 -0.153579600000 -0.006160830000  0.011107690000
  0.000737370000  0.574828810000 -0.449149350000  0.178542040000 -0.071145350000  0.155081740000 -0.175633180000  0.297841840000 -0.669862170000  0.472276370000 -2.281279440000
  0.001131780000  0.207146540000  0.101295410000 -0.071279700000  0.029152150000 -0.070501420000  0.080720100000 -0.201837090000  1.108560720000 -0.939607800000  6.067259150000
 -0.000689220000  0.010288420000  0.707072140000 -0.386058170000  0.167966090000 -0.419867200000  0.621763830000 -1.679963980000  0.663921560000  0.514563180000 -7.662368580000
  0.000285390000  0.001782030000  0.359206510000 -0.203774930000  0.083052430000 -0.107859180000 -0.190576360000  2.696899100000 -3.073896800000  0.496141950000  6.391358630000
 -0.000141730000 -0.000649500000  0.021865400000  0.535365340000 -0.323489200000  1.089987140000 -1.274387790000 -1.194413200000  3.906962050000 -1.293236710000 -4.092816130000
  0.000063910000  0.000304020000  0.004199050000  0.612335410000 -0.308376680000 -0.406428390000  1.501454230000 -0.969991060000 -3.545134470000  1.879546760000  2.452902510000
 -0.000035500000 -0.000155300000 -0.001664090000  0.077374720000  0.334759120000 -0.803656940000 -0.130694180000  2.154341360000  2.711819360000 -2.567398960000 -1.645517980000
  0.000018860000  0.000085590000  0.000930120000  0.010130920000  0.666397100000  0.179683270000 -1.203143540000 -1.857948550000 -1.269814670000  3.236187290000  1.098866640000
 -0.000009020000 -0.000040790000 -0.000455710000 -0.004367500000  0.169363290000  0.544605850000  0.864152750000  0.601279650000 -0.195787430000 -3.286799750000 -0.643494460000
  0.000002860000  0.000012960000  0.000145560000  0.001538380000  0.050603220000  0.192822010000  0.294565480000  0.220625200000  0.592376710000  1.872301380000  0.242332970000
    4
 -2.3636570000e2 -5.0032700000e1 -9.429800000000 -1.020200000000
* d-type functions
   15    8
       3511.77776000
       1475.14185000
        641.91741700
        285.71138500
        131.27921000
         62.48217540
         30.34765010
         15.00977690
          7.32311142
          3.51071425
          1.61987456
          0.63444357
          0.25076317
          0.08337747
          0.03335099
  0.000378760000 -0.000153090000  0.000052970000 -0.000069340000  0.000072760000 -0.000089360000  0.000120680000 -0.000028530000
  0.001278370000 -0.000508240000  0.000163700000 -0.000179410000  0.000089700000 -0.000100980000  0.000450640000 -0.001791250000
  0.006850580000 -0.002786560000  0.000960650000 -0.001245740000  0.001273460000 -0.001560270000  0.002198290000 -0.001043580000
  0.029372740000 -0.011904330000  0.003926670000 -0.004584280000  0.003247060000 -0.003838120000  0.010147370000 -0.029190940000
  0.101231030000 -0.042136540000  0.014379970000 -0.018180010000  0.017352560000 -0.021135330000  0.033882630000 -0.036990010000
  0.250304990000 -0.104607650000  0.034583850000 -0.040646870000  0.029560560000 -0.035142130000  0.090466110000 -0.253770130000
  0.400466970000 -0.163069790000  0.056541120000 -0.074582090000  0.078143300000 -0.096485280000  0.135393640000 -0.034214450000
  0.340744550000 -0.071450310000  0.019442640000 -0.017720670000 -0.008561260000  0.010591270000  0.101160680000 -0.632302050000
  0.095946400000  0.278832200000 -0.093123510000  0.096341840000 -0.036223570000  0.048672580000 -0.503166990000  2.887607740000
 -0.019368620000  0.515763500000 -0.205501770000  0.334141420000 -0.482034530000  0.624260480000 -0.657913200000 -3.864190130000
 -0.015787140000  0.324092130000 -0.024435800000 -0.069568140000  0.535627170000 -0.828733820000  2.074579110000  2.743400010000
 -0.002910120000  0.052228020000  0.411252390000 -0.855532510000  0.351505040000 -0.190056270000 -2.246272730000 -1.473639750000
  0.000265880000 -0.002921080000  0.503451720000  0.220723540000 -0.742127500000  1.164027680000  1.695940920000  0.785786840000
 -0.000124860000  0.001564130000  0.275506650000  0.694747500000 -0.083559300000 -1.627981570000 -1.009428500000 -0.372225810000
  0.000047550000 -0.000574320000  0.025581230000  0.042337170000  0.914019550000  1.187087830000  0.402412420000  0.142230000000
    2
 -3.7320700000e1 -4.916100000000
* f-type functions
   11    7
        133.64194200
         65.06089920
         31.38908440
         15.63164250
          7.70588891
          3.71239929
          1.74107942
          0.77891246
          0.32737967
          0.13095187
          0.05238075
  0.003084320000 -0.002717060000  0.002202670000 -0.000037240000  0.002584370000 -0.009090200000  0.014424760000
  0.010602670000 -0.009654080000  0.011200500000 -0.000744280000  0.017833900000 -0.015537810000  0.035025000000
  0.040132500000 -0.035523320000  0.029008960000 -0.000583970000  0.033837530000 -0.116596980000  0.191381850000
  0.105006510000 -0.095488740000  0.105379200000 -0.006769980000  0.161044900000 -0.161487080000  0.319988040000
  0.223009290000 -0.191508750000  0.159015570000 -0.004860820000  0.173339730000 -0.563406840000  0.577864420000
  0.319485670000 -0.243325840000  0.312818040000 -0.025442260000  0.413237740000  0.526793380000 -2.087045010000
  0.338249900000 -0.093114640000 -0.162841760000  0.032920410000 -1.080037330000  0.791393310000  2.407925840000
  0.252957870000  0.360030130000 -0.713137850000 -0.052384760000  0.185472060000 -1.653427870000 -1.875418440000
  0.124548140000  0.442938160000  0.205506230000  0.199118820000  1.007158730000  1.608799800000  1.215428110000
 -0.009637790000  0.342766980000  0.774269690000 -0.751173250000 -1.094602980000 -1.046927270000 -0.644415370000
  0.026813890000 -0.058746190000 -0.158376070000  1.320436540000  0.329588410000  0.325876640000  0.207129980000
    1
 -0.425200000000
* g-type functions
    4    4
          3.24451700
          1.29780700
          0.51912200
          0.20764900
  0.256567390000 -0.674820250000  0.807873270000 -0.699594560000
  0.504987050000 -0.185683190000 -0.785499830000  1.320189410000
  0.437823740000  0.566596230000 -0.100785860000 -1.458260550000
  0.079189030000  0.301565980000  0.777008620000  0.980993110000
    0
* h-type functions
    2    2
          1.55736800
          0.62294600
  0.676389780000 -0.952597930000
  0.465618040000  1.071515650000
    0

/Pm.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
PROMETHIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Pm Promethium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p orbitals. 5s,5p correlated in CASPT2           *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Pm(6Hu,f5s2)    0.000  CASPT2  1/4                      *
*              Pm(6Fu,f5s2)    0.000  CASPT2  1/4                      *
*              Pm+(7Hu,f5s1)   0.000  CASPT2  1/4                      *
*              Pm(6Hu,f5s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Pm,6Hu)       6Fu    IP(7Hu)           *
* MB: 6s5p3d1f         -10012.33549615       0.649    5.260	       *
* DZP:7s6p3d2f1g       -10012.57957042       0.586    5.426	       *
* TZP:8s7p4d3f2g1h     -10012.66939041       0.529    5.428	       *
* QZP:9s8p5d4f3g2h     -10012.69258321       0.547    5.408	       *
* large:12s11p8d7f4g2h -10012.71540680       0.555    5.428	       *
* Primitive:           -10012.7168617995     0.570    5.487	       *
* Expt (J averaged).                         0.517    5.522            *
************************************************************************
Options
OrbitalEnergies
EndOptions
    61.0   5
* s-type functions
   25   12
   47141420.50000000
    9019630.25000000
    2210953.17000000
     618449.15300000
     192254.41900000
      65021.12290000
      23600.51790000
       9079.69850000
       3661.89574000
       1537.13015000
        668.35218800
        297.32378300
        136.54815400
         64.97815220
         31.57573040
         15.63074820
          7.62728486
          3.65581644
          1.68413656
          0.65458569
          0.26183428
          0.10473371
          0.04189348
          0.01675739
          0.00670295
  0.000385580000 -0.000138130000  0.000063570000 -0.000030230000  0.000011760000 -0.000003400000  0.000007900000 -0.000014810000  0.000011820000 -0.000021970000  0.000019240000 -0.000037940000
  0.000760390000 -0.000272770000  0.000125570000 -0.000059710000  0.000023230000 -0.000006710000  0.000015600000 -0.000029230000  0.000023320000 -0.000043420000  0.000038370000 -0.000075480000
  0.001984020000 -0.000713190000  0.000328420000 -0.000156180000  0.000060750000 -0.000017560000  0.000040830000 -0.000076560000  0.000061120000 -0.000113450000  0.000098660000 -0.000195070000
  0.004388210000 -0.001583800000  0.000729770000 -0.000347140000  0.000135010000 -0.000039030000  0.000090610000 -0.000169720000  0.000135350000 -0.000252630000  0.000225910000 -0.000442740000
  0.009700820000 -0.003526020000  0.001626480000 -0.000773640000  0.000300980000 -0.000087030000  0.000202570000 -0.000380130000  0.000303750000 -0.000561350000  0.000477160000 -0.000950460000
  0.020716000000 -0.007619610000  0.003520980000 -0.001676350000  0.000651980000 -0.000188440000  0.000436690000 -0.000816750000  0.000650370000 -0.001223380000  0.001135240000 -0.002201190000
  0.044157150000 -0.016590890000  0.007692430000 -0.003661660000  0.001425270000 -0.000412240000  0.000962480000 -0.001810320000  0.001450150000 -0.002648940000  0.002112290000 -0.004294880000
  0.092875260000 -0.036208330000  0.016883180000 -0.008059270000  0.003134770000 -0.000905720000  0.002090390000 -0.003897720000  0.003094020000 -0.005920150000  0.005926830000 -0.011266210000
  0.185885740000 -0.077859810000  0.036728460000 -0.017537070000  0.006835260000 -0.001978260000  0.004645560000 -0.008776070000  0.007062630000 -0.012627700000  0.008826190000 -0.018773520000
  0.313251100000 -0.150551170000  0.072649990000 -0.034995140000  0.013625510000 -0.003934570000  0.009008980000 -0.016697260000  0.013175430000 -0.026108180000  0.029905580000 -0.055137630000
  0.347421500000 -0.213650490000  0.107826610000 -0.052136360000  0.020424490000 -0.005924780000  0.014192210000 -0.027208530000  0.022233090000 -0.036959110000  0.012880750000 -0.037292070000
  0.160844690000 -0.071160920000  0.034615510000 -0.017371260000  0.006634020000 -0.001872210000  0.003205880000 -0.004377720000  0.002142670000 -0.016625960000  0.070098720000 -0.104964250000
  0.009437470000  0.426465680000 -0.322580280000  0.173950390000 -0.068983320000  0.019882790000 -0.043445100000  0.077672930000 -0.059278360000  0.147471290000 -0.286993420000  0.488142570000
  0.003291720000  0.579380840000 -0.627956390000  0.360440400000 -0.147793260000  0.043319360000 -0.109923830000  0.219609410000 -0.187362090000  0.265784530000  0.144806390000 -0.035646470000
 -0.002492280000  0.156625200000  0.044063800000 -0.029210650000  0.015524890000 -0.005363370000  0.031494990000 -0.086138850000  0.090462590000  0.046700430000 -0.973976280000  1.358890540000
  0.001675770000  0.006063140000  0.905776980000 -0.992161760000  0.459160470000 -0.134329920000  0.294411480000 -0.539492370000  0.448955040000 -1.478235530000  3.753175990000 -7.313736040000
 -0.001063280000 -0.000829260000  0.346817770000 -0.346260680000  0.174026530000 -0.055484870000  0.204474810000 -0.463876190000  0.400006980000  0.427013230000 -5.612874310000 13.604174740000
  0.000598700000  0.000490200000  0.005859570000  1.054999540000 -0.771971220000  0.249878970000 -0.916518140000  2.244781910000 -2.430168060000  4.022247240000  4.012396510000 -1.4505006400e1
 -0.000282070000 -0.000391570000  0.004645440000  0.465612780000 -0.520827690000  0.167818590000  0.101424660000 -1.167138070000  2.569516430000 -6.924876880000 -0.669396890000 10.498476580000
  0.000127890000  0.000192120000 -0.001697920000 -0.001654110000  0.884865320000 -0.350532520000  1.067266480000 -1.956256990000 -0.316177870000  6.769384570000 -2.197470250000 -6.890992800000
 -0.000072860000 -0.000106650000  0.000851990000  0.007426250000  0.569196680000 -0.483817360000 -0.080346420000  2.894885290000 -2.388599790000 -5.128837670000  4.500929490000  5.514328980000
  0.000042110000  0.000063300000 -0.000502440000 -0.004049770000 -0.032899490000  0.202305270000 -1.177366070000 -0.848634130000  3.704985710000  2.359259820000 -6.227143310000 -4.614973070000
 -0.000023240000 -0.000034900000  0.000252650000  0.002403340000  0.041450340000  0.863358280000 -0.265329470000 -1.108444960000 -2.262570690000  0.263800290000  6.671091610000  3.705048220000
  0.000010850000  0.000016460000 -0.000131220000 -0.001042860000 -0.009086720000  0.186529450000  1.060327190000  0.722942190000 -0.496328700000 -1.611240890000 -5.235521660000 -2.453641790000
 -0.000003130000 -0.000004740000  0.000036460000  0.000310440000  0.003820620000  0.016626280000  0.091125210000  0.348427430000  1.239414590000  1.077376400000  2.212295070000  0.938474940000
    6
 -1.6667864000e3 -2.7530810000e2 -6.1799700000e1 -1.3060300000e1 -1.908500000000 -0.176100000000
* p-type functions
   22   11
    4693265.48000000
     700774.51200000
     147169.31900000
      37999.40650000
      11559.95130000
       4037.78936000
       1576.53108000
        670.13818400
        303.00802300
        142.95476200
         69.32142270
         33.37951330
         16.57770000
          8.16464784
          3.91817683
          1.82805156
          0.81432640
          0.32573056
          0.13029222
          0.05211689
          0.02084675
          0.00833870
  0.000025320000 -0.000012580000  0.000005250000 -0.000001830000  0.000000850000 -0.000002420000  0.000002080000 -0.000003770000  0.000004300000 -0.000001960000  0.000007790000
  0.000089930000 -0.000044740000  0.000018690000 -0.000006530000  0.000003010000 -0.000008610000  0.000007370000 -0.000013350000  0.000015460000 -0.000007280000  0.000028500000
  0.000310880000 -0.000154930000  0.000064720000 -0.000022600000  0.000010440000 -0.000029900000  0.000025700000 -0.000046810000  0.000052140000 -0.000022860000  0.000092300000
  0.001064250000 -0.000532240000  0.000222590000 -0.000077750000  0.000035860000 -0.000102340000  0.000087300000 -0.000157340000  0.000188870000 -0.000094350000  0.000361110000
  0.003671880000 -0.001844310000  0.000771540000 -0.000269490000  0.000124610000 -0.000357750000  0.000308860000 -0.000566310000  0.000602110000 -0.000239580000  0.001008900000
  0.012488510000 -0.006334870000  0.002659140000 -0.000929220000  0.000428110000 -0.001219280000  0.001035550000 -0.001854510000  0.002331530000 -0.001248410000  0.004666780000
  0.040228630000 -0.020720800000  0.008716060000 -0.003045850000  0.001409900000 -0.004056950000  0.003517550000 -0.006489650000  0.006618530000 -0.002383250000  0.010519540000
  0.113845550000 -0.060640000000  0.025758850000 -0.009011620000  0.004149480000 -0.011802470000  0.009991540000 -0.017818310000  0.023304460000 -0.013170130000  0.048549710000
  0.254900160000 -0.142476280000  0.061100680000 -0.021389990000  0.009919240000 -0.028653840000  0.025015750000 -0.046636810000  0.044832780000 -0.013594060000  0.065803750000
  0.385828140000 -0.229239750000  0.100310540000 -0.035194600000  0.016159990000 -0.045661000000  0.038074080000 -0.066431510000  0.100932150000 -0.066951840000  0.233113820000
  0.300686390000 -0.114671310000  0.039797980000 -0.013572580000  0.006514370000 -0.020169480000  0.019959220000 -0.042565680000 -0.014551690000  0.059662160000 -0.164054540000
  0.079190830000  0.349163740000 -0.223644090000  0.081743670000 -0.038801790000  0.117470960000 -0.109834760000  0.225517120000 -0.124034490000 -0.053082420000 -0.022362720000
  0.001129670000  0.601547940000 -0.434796700000  0.161632620000 -0.074500890000  0.213536760000 -0.176252670000  0.314762230000 -0.752996310000  0.660540810000 -2.233420890000
  0.001151420000  0.209921470000  0.103408130000 -0.061424980000  0.027983160000 -0.086731240000  0.070363970000 -0.181399830000  1.200041840000 -1.457023450000  5.901509690000
 -0.000913580000 -0.021538850000  0.722883480000 -0.351187590000  0.180175710000 -0.638177270000  0.683814950000 -1.637860410000  0.624988820000  1.455879590000 -7.382389420000
  0.000192840000 -0.015030320000  0.371157010000 -0.188431860000  0.065398420000  0.083855550000 -0.471959100000  2.675093150000 -3.137980300000 -0.698613390000  6.158504930000
 -0.000158500000 -0.001911100000  0.001734680000  0.515185270000 -0.319041060000  1.230631250000 -0.848350890000 -1.305659720000  4.105770820000 -0.179332360000 -4.024032180000
  0.000060830000 -0.000235820000 -0.019802570000  0.618165270000 -0.273426200000 -0.681785620000  1.354417060000 -0.865527730000 -3.854166670000  0.981920560000  2.532574970000
 -0.000037810000 -0.000118220000 -0.005269580000  0.089695470000  0.263879980000 -0.692273210000 -0.349365620000  2.171920910000  3.097065550000 -1.902466420000 -1.844839600000
  0.000019610000  0.000033590000  0.000665740000  0.008537070000  0.680992870000  0.309308600000 -1.047581990000 -1.916893050000 -1.730114460000  2.883738960000  1.416175380000
 -0.000009370000 -0.000015470000 -0.000346010000 -0.003434880000  0.203695350000  0.389409060000  0.853954460000  0.625414520000  0.307509120000 -3.203565050000 -1.005245560000
  0.000002970000  0.000004880000  0.000107090000  0.001248670000  0.043636430000  0.144957130000  0.362510180000  0.239567550000  0.276503480000  1.894609030000  0.459776280000
    4
 -2.4609640000e2 -5.2372000000e1 -9.856300000000 -1.045400000000
* d-type functions
   15    8
       3661.89574000
       1537.13015000
        668.35218800
        297.32378300
        136.54815400
         64.97815220
         31.57573040
         15.63074820
          7.62728486
          3.65581644
          1.68413656
          0.65458569
          0.25689546
          0.08469506
          0.03387802
  0.000375120000 -0.000175200000  0.000071760000 -0.000058710000  0.000069790000 -0.000107350000  0.000079630000 -0.000093170000
  0.001259820000 -0.000579580000  0.000211190000 -0.000118800000  0.000077040000 -0.000115770000  0.000460250000  0.001976410000
  0.006734020000 -0.003163850000  0.001289360000 -0.001037550000  0.001212290000 -0.001861420000  0.001483270000 -0.001036210000
  0.028854710000 -0.013510970000  0.005127710000 -0.003339270000  0.002951050000 -0.004492460000  0.009207290000  0.028795090000
  0.099492430000 -0.047746900000  0.019186100000 -0.014747050000  0.016409740000 -0.025202080000  0.024774690000  0.012164560000
  0.245974880000 -0.118469650000  0.045285720000 -0.029854750000  0.026917760000 -0.041123910000  0.080922620000  0.243111690000
  0.392782920000 -0.184668710000  0.076064940000 -0.062584740000  0.074615200000 -0.115458400000  0.094986340000 -0.063643280000
  0.335053220000 -0.086025950000  0.022258960000 -0.004598990000 -0.011561870000  0.014545070000  0.142714600000  0.936802690000
  0.108048470000  0.279722840000 -0.118522690000  0.054843710000 -0.015446610000  0.057634150000 -0.501105720000 -3.220225550000
  0.006651530000  0.515280580000 -0.291875060000  0.327475150000 -0.484084720000  0.808045360000 -0.546252730000  4.031501220000
  0.000773390000  0.320261670000 -0.004965800000 -0.181109780000  0.489767280000 -1.276528580000  1.875191670000 -2.751704580000
 -0.000231630000  0.051379170000  0.668793470000 -0.655962500000  0.440580760000  0.383393160000 -2.179695660000  1.449527570000
  0.000113400000 -0.002990340000  0.392397220000  0.427568370000 -0.850032110000  0.702947200000  1.832617010000 -0.787451060000
 -0.000045760000  0.001560040000  0.076498040000  0.670531300000  0.072717050000 -1.403956950000 -1.308818030000  0.392680060000
  0.000017890000 -0.000594400000 -0.028796180000  0.081574360000  0.829242680000  1.108271250000  0.684021170000 -0.164965410000
    2
 -3.9232200000e1 -5.170200000000
* f-type functions
   11    7
        142.95476200
         69.32142270
         33.37951330
         16.57770000
          8.16464784
          3.91817683
          1.82805156
          0.81432640
          0.33933311
          0.13573324
          0.05429330
  0.003006910000 -0.002865120000  0.002406540000 -0.000733450000  0.003419970000 -0.009016920000  0.012203540000
  0.010524540000 -0.010325810000  0.011834830000 -0.004582310000  0.017728630000 -0.011229450000  0.021838330000
  0.040339790000 -0.038615150000  0.032707290000 -0.010094590000  0.046193100000 -0.119341820000  0.170727940000
  0.106210310000 -0.104183880000  0.114428080000 -0.043370100000  0.173643540000 -0.142634530000  0.252535730000
  0.225299140000 -0.206914060000  0.169853450000 -0.051912600000  0.226394530000 -0.575670240000  0.677491570000
  0.322385590000 -0.250076810000  0.288761860000 -0.115663580000  0.307017860000  0.708636220000 -2.155881840000
  0.336964630000 -0.067224780000 -0.221541370000  0.144223270000 -1.176960800000  0.469124390000  2.474178600000
  0.251603990000  0.376593310000 -0.663471300000  0.148443810000  0.522508380000 -1.470763150000 -1.953299240000
  0.122647210000  0.439252360000  0.323242640000 -0.034462050000  0.721643720000  1.654496910000  1.313456890000
 -0.004063880000  0.300499430000  0.512493970000 -0.751110560000 -1.040480140000 -1.197039760000 -0.739761170000
  0.016117880000 -0.033769650000  0.179941720000  1.265031170000  0.401472110000  0.413606360000  0.250327310000
    1
 -0.453000000000
* g-type functions
    4    4
          3.71328700
          1.48531500
          0.59412600
          0.23765040
  0.264247840000 -0.683443410000  0.776469800000 -0.723515310000
  0.487147610000 -0.194684850000 -0.774419540000  1.332090570000
  0.447979240000  0.590780940000 -0.116986620000 -1.444303340000
  0.087530680000  0.264980990000  0.798928320000  0.973210280000
    0
* h-type functions
    2    2
          1.78237800
          0.71295120
  0.659416490000 -0.964426520000
  0.484517370000  1.063104670000
    0

/Sm.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
SAMARIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Sm Samarium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d orbitals. 5s,5p correlated in CASPT2           *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sm(7F,f6s2)   0.000  CASPT2  1/4                        *
*              Sm(9H,f6d1s1) 0.000  CASPT2  1/4                        *
*              Sm+(8F,f6s1)  0.000  CASPT2  1/4                        *
*              Sm(7F,f6s2)   0.005  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction             CASPT2(Sm,7F)     9H      IP                 *
* MB: 6s5p3d1f        	-10418.51190802   2.131   5.270 	       *
* DZP:7s6p3d2f1g      	-10418.89206988   1.294   5.461 	       *
* TZP:8s7p4d3f2g1h    	-10418.99078134   0.822   5.474 	       *
* QZP:9s8p5d4f3g2h    	-10419.02430024   0.869   5.508 	       *
* large:12s11p8d7f4g2h	-10419.04670969   0.883   5.513 	       *
* Primitive:            -10419.04848288   0.912   5.535 	       *
* Expt (J averaged).                      1.354   5.644                *
************************************************************************
Options
OrbitalEnergies
EndOptions
    62.0   5
* s-type functions
   25   12
   47004000.90000000
    9115615.20000000
    2256227.10000000
     635273.41400000
     198388.80200000
      67300.81380000
      24475.69460000
       9426.42464000
       3802.91683000
       1595.95902000
        693.59970000
        308.43731000
        141.63061200
         67.39839110
         32.77372470
         16.24002780
          7.92574534
          3.79797559
          1.74692538
          0.67393915
          0.26257271
          0.08581669
          0.03077003
          0.01230801
          0.00492320
  0.000410580000 -0.000147690000  0.000068180000 -0.000032510000  0.000012740000 -0.000003650000  0.000009930000 -0.000016650000  0.000023380000 -0.000015840000  0.000007030000 -0.000042420000
  0.000792160000 -0.000285350000  0.000131760000 -0.000062830000  0.000024620000 -0.000007050000  0.000019190000 -0.000032140000  0.000045190000 -0.000030820000  0.000013720000 -0.000082640000
  0.002062430000 -0.000744480000  0.000343870000 -0.000163970000  0.000064250000 -0.000018390000  0.000050120000 -0.000084040000  0.000117980000 -0.000079520000  0.000035250000 -0.000212730000
  0.004522650000 -0.001639250000  0.000757610000 -0.000361370000  0.000141590000 -0.000040520000  0.000110280000 -0.000184600000  0.000259830000 -0.000178760000  0.000079780000 -0.000480150000
  0.009949470000 -0.003631980000  0.001680490000 -0.000801550000  0.000314150000 -0.000089940000  0.000245370000 -0.000411960000  0.000577240000 -0.000382710000  0.000168750000 -0.001020520000
  0.021114410000 -0.007800480000  0.003615640000 -0.001726170000  0.000676340000 -0.000193490000  0.000525700000 -0.000877990000  0.001240250000 -0.000876910000  0.000394920000 -0.002369330000
  0.044741180000 -0.016886610000  0.007854020000 -0.003749170000  0.001470160000 -0.000421120000  0.001152150000 -0.001941410000  0.002706380000 -0.001714970000  0.000744090000 -0.004527470000
  0.093517650000 -0.036627620000  0.017132410000 -0.008200760000  0.003213500000 -0.000918780000  0.002486740000 -0.004132630000  0.005886010000 -0.004409100000  0.002023710000 -0.012067850000
  0.186204760000 -0.078342340000  0.037075060000 -0.017754220000  0.006971360000 -0.001998930000  0.005499030000 -0.009329840000  0.012884030000 -0.007461280000  0.003124480000 -0.019270850000
  0.312775100000 -0.150854760000  0.073025110000 -0.035272630000  0.013835660000 -0.003951510000  0.010614890000 -0.017465010000  0.025323070000 -0.021131830000  0.010025970000 -0.059216100000
  0.346712250000 -0.213298220000  0.107966850000 -0.052364960000  0.020667620000 -0.005947160000  0.016674150000 -0.028950200000  0.038729990000 -0.015184960000  0.005093160000 -0.034457380000
  0.160858180000 -0.069638720000  0.033623210000 -0.016868440000  0.006478680000 -0.001776830000  0.003561350000 -0.003218400000  0.010404520000 -0.038592020000  0.021921310000 -0.121679780000
  0.009526530000  0.427912720000 -0.325545080000  0.176174850000 -0.070403890000  0.020009960000 -0.051464030000  0.079538080000 -0.131430130000  0.178137300000 -0.094471990000  0.544015640000
  0.003278020000  0.578269880000 -0.629759500000  0.363428020000 -0.150239780000  0.043832020000 -0.129928940000  0.239638620000 -0.303544870000 -0.010234120000  0.033993760000 -0.127262170000
 -0.002486580000  0.155276640000  0.051533760000 -0.036089840000  0.018813220000 -0.006794950000  0.039754300000 -0.112100620000  0.054399910000  0.496801160000 -0.299430380000  1.625731810000
  0.001667570000  0.005996120000  0.908273100000 -1.003550380000  0.468523450000 -0.134837790000  0.351685830000 -0.548076120000  1.227332480000 -2.174867690000  1.332033600000 -7.902706720000
 -0.001048490000 -0.000875700000  0.341386000000 -0.328266760000  0.165894560000 -0.054946410000  0.227432830000 -0.531031950000  0.005725080000  2.671157590000 -2.290109860000 14.196971040000
  0.000580690000  0.000515950000  0.005570540000  1.063516940000 -0.790281560000  0.258948900000 -1.096910130000  2.587012100000 -4.362445460000 -0.511948360000  2.199567820000 -1.4503092530e1
 -0.000264320000 -0.000370250000  0.004192570000  0.451155510000 -0.504391280000  0.155997190000  0.171061810000 -1.714784460000  6.663234490000 -2.065272680000 -1.310087180000  9.733774040000
  0.000109280000  0.000164650000 -0.001383800000 -0.000226970000  0.925466970000 -0.366602770000  1.329928730000 -1.571953820000 -5.510605080000  3.551450070000  0.491434890000 -5.399223660000
 -0.000051020000 -0.000079470000  0.000603400000  0.006116320000  0.529768440000 -0.490821030000 -0.496486680000  3.188747880000  3.005665200000 -4.131981840000  0.055481150000  3.216747960000
  0.000024490000  0.000037970000 -0.000296800000 -0.002396950000 -0.022519920000  0.508363060000 -1.497550950000 -2.419535000000 -0.341603740000  4.725227730000 -0.797182020000 -2.174231710000
 -0.000015200000 -0.000023830000  0.000149430000  0.001793480000  0.027072260000  0.802670070000  1.014792370000  0.585983420000 -1.363792980000 -5.314320500000  2.277557910000  2.015626970000
  0.000008240000  0.000012900000 -0.000093280000 -0.000875620000 -0.011807440000 -0.046314220000  0.350837890000  0.528553800000  1.407674810000  3.632261620000 -3.753447150000 -1.603534210000
 -0.000002500000 -0.000003920000  0.000027910000  0.000269350000  0.003708390000  0.027993090000 -0.024222260000 -0.042589630000 -0.266814820000 -0.769263880000  2.644359250000  0.671018000000
    6
 -1.7275680000e3 -2.8667520000e2 -6.4588800000e1 -1.3620000000e1 -1.961500000000 -0.178400000000
* p-type functions
   22   11
    5107139.49000000
     767489.12300000
     161457.46700000
      41634.06230000
      12616.61640000
       4384.32395000
       1703.34971000
        720.85457000
        324.64700600
        152.55969700
         73.71779690
         35.44577210
         17.56157490
          8.64081165
          4.13625958
          1.92288810
          0.85304463
          0.35281605
          0.12922538
          0.05169015
          0.02067606
          0.00827042
  0.000025440000 -0.000012440000  0.000005820000 -0.000002060000  0.000001180000 -0.000002820000  0.000003170000 -0.000003890000  0.000003580000 -0.000007460000  0.000003160000
  0.000089260000 -0.000043690000  0.000020460000 -0.000007220000  0.000004150000 -0.000009910000  0.000011090000 -0.000013680000  0.000012860000 -0.000026920000  0.000011270000
  0.000305580000 -0.000149810000  0.000070180000 -0.000024780000  0.000014270000 -0.000034090000  0.000038440000 -0.000046940000  0.000041980000 -0.000086530000  0.000037460000
  0.001035150000 -0.000509230000  0.000238820000 -0.000084280000  0.000048460000 -0.000115450000  0.000128170000 -0.000159770000  0.000157140000 -0.000333820000  0.000135890000
  0.003540430000 -0.001749350000  0.000820580000 -0.000289860000  0.000167080000 -0.000400050000  0.000455610000 -0.000549370000  0.000460950000 -0.000928570000  0.000420060000
  0.011972140000 -0.005971840000  0.002810310000 -0.000992110000  0.000569990000 -0.001355380000  0.001489920000 -0.001883750000  0.001962250000 -0.004253760000  0.001677280000
  0.038525530000 -0.019508150000  0.009196400000 -0.003252740000  0.001876970000 -0.004503620000  0.005177270000 -0.006174730000  0.004870980000 -0.009591080000  0.004543730000
  0.109679700000 -0.057364240000  0.027289440000 -0.009651750000  0.005543760000 -0.013168170000  0.014370920000 -0.018410330000  0.020087900000 -0.044409720000  0.017138620000
  0.248926270000 -0.136534640000  0.065506260000 -0.023261290000  0.013450530000 -0.032386550000  0.037767420000 -0.044460050000  0.032098340000 -0.061347620000  0.031289460000
  0.385055120000 -0.224501960000  0.109803930000 -0.039003330000  0.022361380000 -0.052835140000  0.055859470000 -0.075111980000  0.095783930000 -0.219480000000  0.078347600000
  0.308893250000 -0.123005840000  0.050278060000 -0.017391060000  0.010286680000 -0.026072670000  0.037821220000 -0.030024820000 -0.039078750000  0.142404360000 -0.025193500000
  0.084261690000  0.326969250000 -0.229935370000  0.088315660000 -0.052685410000  0.132542110000 -0.177827720000  0.190427490000 -0.027508240000  0.014795440000 -0.105986580000
  0.001343340000  0.586910920000 -0.462309790000  0.179366680000 -0.104901960000  0.252845820000 -0.263623400000  0.448769890000 -0.821615850000  2.133299350000 -0.703145090000
  0.001223220000  0.221766990000  0.080296400000 -0.058175790000  0.037907150000 -0.102369360000  0.115121220000 -0.496674070000  1.463608700000 -5.531039170000  2.132833130000
 -0.000732780000  0.011864060000  0.712829940000 -0.386937260000  0.263007750000 -0.766642550000  1.281427690000 -1.376760120000 -0.286991120000  6.812409330000 -2.843763510000
  0.000307300000  0.001675280000  0.367489820000 -0.192127880000  0.058076960000  0.201587250000 -1.722191840000  3.194826050000 -1.765011730000 -5.577357220000  2.580686600000
 -0.000155820000 -0.000611900000  0.020713900000  0.495053700000 -0.476954950000  1.415044170000  0.157952520000 -3.029574970000  3.035701570000  3.539628430000 -1.956628370000
  0.000066100000  0.000296270000  0.004258820000  0.614140140000 -0.188988620000 -1.105576540000  1.459967550000  1.534640640000 -3.273765870000 -1.909872770000  1.489795680000
 -0.000034870000 -0.000130190000 -0.001648900000  0.120809220000  0.397509550000 -0.539232450000 -1.726017750000  0.161317550000  3.353806080000  0.942185160000 -1.574698390000
  0.000019670000  0.000078250000  0.000999360000 -0.009977260000  0.630313920000  0.753351250000  0.476564060000 -1.448703710000 -3.088350600000 -0.199506380000  2.158597280000
 -0.000009600000 -0.000038030000 -0.000493080000  0.005233900000  0.114268750000  0.111781470000  0.535028010000  1.372686080000  1.726506250000 -0.549494510000 -2.634496190000
  0.000003060000  0.000012160000  0.000158440000 -0.001548330000  0.001129040000  0.014991130000 -0.006364160000 -0.136488380000 -0.179129860000  0.672751180000  1.886292060000
    4
 -2.5602090000e2 -5.4755400000e1 -1.0296000000e1 -1.078500000000
* d-type functions
   15    8
       3802.91683000
       1595.95902000
        693.59970000
        308.43731000
        141.63061200
         67.39839110
         32.77372470
         16.24002780
          7.92574534
          3.79797559
          1.74692538
          0.67393915
          0.26257271
          0.08581669
          0.03432668
  0.000382690000 -0.000178810000  0.000041870000 -0.000073450000  0.000053370000 -0.000099300000  0.000113110000 -0.000073610000
  0.001276260000 -0.000587000000  0.000129130000 -0.000188340000  0.000068110000 -0.000104990000  0.000413040000  0.001893460000
  0.006810840000 -0.003201920000  0.000748250000 -0.001301050000  0.000924030000 -0.001711870000  0.002022920000 -0.000755990000
  0.029128230000 -0.013642170000  0.003068460000 -0.004777910000  0.002383540000 -0.004084730000  0.009253070000  0.027895860000
  0.100423350000 -0.048238650000  0.011207630000 -0.018986910000  0.012604400000 -0.023064390000  0.031021860000  0.014421350000
  0.247973340000 -0.119498000000  0.027009020000 -0.042315920000  0.021598590000 -0.037327890000  0.082039420000  0.235740160000
  0.394518480000 -0.185519410000  0.043513350000 -0.076967440000  0.056588380000 -0.106330180000  0.127399620000 -0.040291840000
  0.333319570000 -0.081984790000  0.013227020000 -0.013766900000 -0.006814750000  0.015482180000  0.098382190000  0.895886000000
  0.104952670000  0.288034180000 -0.074363550000  0.097611030000 -0.021025370000  0.034108920000 -0.437760470000 -3.179366090000
  0.004689910000  0.517542740000 -0.151602770000  0.336979750000 -0.347892770000  0.714408610000 -0.749212350000  3.989289990000
 -0.000185380000  0.312365910000 -0.016986250000 -0.065118860000  0.330579970000 -0.887194090000  2.112563540000 -2.694987590000
 -0.000366920000  0.047243180000  0.284310080000 -0.827978180000  0.350645610000 -0.327734920000 -2.204907930000  1.385552270000
  0.000124930000 -0.002760800000  0.477286540000  0.026464220000 -0.422192090000  1.337058190000  1.622053410000 -0.724976460000
 -0.000045730000  0.001514780000  0.401124820000  0.585260280000 -0.626085850000 -1.533168340000 -0.930276660000  0.336524630000
  0.000020360000 -0.000544690000  0.090255290000  0.170492170000  1.184597170000  0.904104070000  0.365593200000 -0.128477960000
    2
 -4.1155800000e1 -5.403500000000
* f-type functions
   11    7
        152.55969700
         73.71779690
         35.44577210
         17.56157490
          8.64081165
          4.13625958
          1.92288810
          0.85304463
          0.35281605
          0.14112642
          0.05645056
  0.002973910000 -0.002730850000  0.002394100000 -0.001551830000  0.003700630000 -0.008427880000  0.011664910000
  0.010577640000 -0.009958200000  0.010523950000 -0.009463610000  0.016813360000 -0.011252200000  0.023287060000
  0.040990270000 -0.037836310000  0.033425800000 -0.021974700000  0.051317400000 -0.113954550000  0.166584120000
  0.108751230000 -0.102596830000  0.105804670000 -0.092228530000  0.170496900000 -0.147817000000  0.272160760000
  0.230343150000 -0.204150270000  0.175994650000 -0.111158980000  0.251185680000 -0.548842340000  0.621325690000
  0.328182340000 -0.242576950000  0.237088120000 -0.211240490000  0.195486610000  0.721653550000 -2.098885300000
  0.335841540000 -0.057713460000 -0.173734650000  0.406543990000 -1.067974730000  0.414457590000  2.446242930000
  0.244224440000  0.371440770000 -0.585416360000  0.209627390000  0.565441070000 -1.434910610000 -1.928206960000
  0.114220540000  0.449210410000  0.189066540000 -0.370082710000  0.633268950000  1.656968470000  1.283385310000
  0.007463310000  0.258555150000  0.447758840000 -0.527651490000 -1.154633540000 -1.247270160000 -0.723840730000
  0.000538320000  0.056974540000  0.375628450000  1.055796850000  0.672899920000  0.499549810000  0.255046900000
    1
 -0.501200000000
* g-type functions
    4    4
          4.11623750
          1.64649500
          0.65859800
          0.26343900
  0.269598910000 -0.651379020000  0.759798720000 -0.767482170000
  0.468758460000 -0.227615550000 -0.677647300000  1.385155470000
  0.459034420000  0.560785190000 -0.251982680000 -1.435519000000
  0.097969400000  0.318775500000  0.845026490000  0.915430960000
    0
* h-type functions
    2    2
          1.97579400
          0.79031800
  0.599454200000 -1.002798080000
  0.548365880000  1.031622120000
    0

/Eu.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
EUROPIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Eu Europium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Eu(8Su,f7s2)    0.000  CASPT2  1/4                      *
*              Eu(10Du,f7sd)   0.000  CASPT2  1/4                      *
*              Eu+(9Su,f7s1)   0.000  CASPT2  1/4                      *
*              Eu(8Su,f7s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Eu,8Su)    10Du       IP(9Su)          *
* MB: 6s5p3d1f          -10835.03333490   3.084        5.480	       *
* DZP:7s6p3d2f1g        -10835.43361967   1.722        5.613	       *
* TZP:8s7p4d3f2g1h      -10835.57136132   1.285        5.613	       *
* QZP:9s8p5d4f3g2h      -10835.61085828   1.187        5.767	       *
* large:12s11p8d7f4g2h  -10835.62951709   1.083        5.775	       *
* Primitive:            -10835.62717313   no conv      5.683	       *
* Expt (J averaged).                      1.658        5.670           *
* The error in 10D is unacceptably large. Not understood.              *
*                                                                      *
* 2016/02/05: A unitary transformation was performed of the occupied   *
*    orbitals to get a 1:1 correspondance of basis function and AO.    *
*    The function space was not changed.                               *
************************************************************************
Options
OrbitalEnergies
EndOptions
    63.0   5
* s-type functions
   25   12
   47804974.00000000
    9354398.01000000
    2330045.32000000
     658743.84900000
     206258.64800000
      70075.96340000
      25503.08940000
       9823.03982000
       3961.32010000
       1661.18447000
        721.31269600
        320.56195600
        147.10973100
         69.98577830
         34.04458670
         16.88096900
          8.23794254
          3.94568267
          1.81173327
          0.69376148
          0.27750459
          0.11100180
          0.04440072
          0.01776028
          0.00710411
  0.000431460000  0.000155850000  0.000072140000 -0.000034490000 -0.000013370000 -0.000003640000  0.000010350000 -0.000017800000  0.000023860000 -0.000020280000  0.000041300000 -0.000025110000
  0.000819220000  0.000296340000  0.000137200000 -0.000065590000 -0.000025440000 -0.000006910000  0.000019670000 -0.000033840000  0.000045380000 -0.000038800000  0.000079110000 -0.000047840000
  0.002128810000  0.000771670000  0.000357390000 -0.000170870000 -0.000066260000 -0.000018020000  0.000051280000 -0.000088280000  0.000118220000 -0.000100090000  0.000203620000 -0.000124320000
  0.004636730000  0.001687740000  0.000782150000 -0.000374040000 -0.000145040000 -0.000039430000  0.000112080000 -0.000192740000  0.000258780000 -0.000222850000  0.000455170000 -0.000273420000
  0.010158480000  0.003724190000  0.001727890000 -0.000826280000 -0.000320510000 -0.000087170000  0.000248350000 -0.000427860000  0.000571890000 -0.000477730000  0.000969310000 -0.000599760000
  0.021441940000  0.007956130000  0.003697970000 -0.001770000000 -0.000686280000 -0.000186580000  0.000529330000 -0.000909060000  0.001224870000 -0.001078940000  0.002217080000 -0.001304790000
  0.045194330000  0.017133260000  0.007991050000 -0.003824490000 -0.001484360000 -0.000403830000  0.001153930000 -0.001992430000  0.002649630000 -0.002133240000  0.004293740000 -0.002756490000
  0.093930570000  0.036952990000  0.017333180000 -0.008318230000 -0.003225170000 -0.000876620000  0.002477040000 -0.004241560000  0.005762170000 -0.005328730000  0.011103540000 -0.006269220000
  0.186170970000  0.078650900000  0.037327160000 -0.017922090000 -0.006966400000 -0.001896440000  0.005449880000 -0.009450630000  0.012450100000 -0.009311810000  0.018419330000 -0.012748070000
  0.312022810000  0.150931770000  0.073261660000 -0.035478440000 -0.013766370000 -0.003739850000  0.010484750000 -0.017849310000  0.024674380000 -0.025010110000  0.053213070000 -0.027786550000
  0.346339150000  0.212966480000  0.108063350000 -0.052550060000 -0.020543010000 -0.005604450000  0.016427080000 -0.028905210000  0.036869660000 -0.020217860000  0.036283100000 -0.035496710000
  0.161555240000  0.069059410000  0.033155020000 -0.016644030000 -0.006271650000 -0.001665170000  0.003423930000 -0.004188980000  0.011175490000 -0.041104320000  0.095071900000 -0.018342180000
  0.009764320000 -0.428232640000 -0.327360320000  0.177763560000  0.070180890000  0.019038520000 -0.051015140000  0.083994820000 -0.131524480000  0.203507850000 -0.480050990000  0.196217020000
  0.003263150000 -0.577953590000 -0.631704230000  0.366092910000  0.150158620000  0.041379900000 -0.128449050000  0.235527020000 -0.282504810000  0.019252020000  0.079389120000  0.205864090000
 -0.002488330000 -0.154560170000  0.057160990000 -0.041418800000 -0.021849880000 -0.006742940000  0.040911060000 -0.098260160000  0.029641280000  0.517540660000 -1.286392450000  0.131677660000
  0.001673850000 -0.006005130000  0.910063600000 -1.012942310000 -0.466456430000 -0.128524280000  0.348633970000 -0.596800540000  1.241343430000 -2.468862610000  6.725951500000 -2.993899100000
 -0.001055340000  0.000936990000  0.337030840000 -0.310730750000 -0.157323460000 -0.047420110000  0.217583820000 -0.446676410000 -0.116201720000  2.983541550000 -1.2297371950e1  6.439397800000
  0.000589730000 -0.000533960000  0.005539520000  1.063596680000  0.787277630000  0.240172860000 -1.089929800000  2.479966520000 -3.988637310000 -0.272120550000 12.670796650000 -7.390092580000
 -0.000273670000  0.000402290000  0.004310090000  0.445026330000  0.480780440000  0.145966420000  0.218975170000 -1.587661930000  6.083251550000 -2.973983300000 -8.565677040000  5.756110220000
  0.000122250000 -0.000210810000 -0.001540530000 -0.001651030000 -0.890350750000 -0.340553510000  1.207799910000 -1.755466140000 -4.782365530000  5.231172640000  4.868202490000 -4.342357150000
 -0.000071630000  0.000109020000  0.000758420000  0.007682820000 -0.553644860000 -0.448405420000 -0.275786540000  3.343641150000  1.888431880000 -6.885944210000 -2.942935350000  4.268480860000
  0.000043020000 -0.000046990000 -0.000453270000 -0.004016960000  0.029803860000  0.185025000000 -1.216651530000 -1.713295760000  1.343794040000  7.184157400000  1.176217880000 -4.638388110000
 -0.000022390000  0.000046120000  0.000250820000  0.002097080000 -0.025327410000  0.856122650000 -0.117762340000 -0.774593520000 -2.627878670000 -5.475823270000  0.562979530000  5.159726210000
  0.000009110000 -0.000040780000 -0.000114710000 -0.001070850000  0.010204780000  0.216431990000  1.125028640000  1.171327000000  1.569676150000  2.325603780000 -1.771211230000 -4.915489260000
 -0.000003030000  0.000006030000  0.000033440000  0.000302500000 -0.003118120000 -0.006720320000 -0.095850100000 -0.084236960000 -0.147672870000 -0.108111130000  1.314439210000  2.609438810000
    6
 -1.7895698000e3 -2.9825340000e2 -6.7373300000e1 -1.4104400000e1 -1.918400000000 -0.138800000000
* p-type functions
   22   11
    5552562.81000000
     838658.90600000
     176618.82300000
      45471.68490000
      13725.58520000
       4745.25462000
       1834.37028000
        772.86254600
        346.69717500
        162.30154800
         78.16312600
         37.53529080
         18.55336040
          9.11780827
          4.35491510
          2.01776962
          0.89164657
          0.35665862
          0.14266345
          0.05706538
          0.02282615
          0.00913046
  0.000025590000  0.000012560000  0.000005900000 -0.000002050000  0.000001330000 -0.000002890000  0.000003780000 -0.000004350000  0.000003440000 -0.000008130000  0.000002010000
  0.000088780000  0.000043600000  0.000020490000 -0.000007130000  0.000004640000 -0.000010040000  0.000013080000 -0.000015210000  0.000012380000 -0.000028880000  0.000006610000
  0.000301260000  0.000148220000  0.000069660000 -0.000024220000  0.000015780000 -0.000034230000  0.000044900000 -0.000050900000  0.000038830000 -0.000093480000  0.000025450000
  0.001010630000  0.000498880000  0.000234730000 -0.000081620000  0.000053110000 -0.000114800000  0.000148670000 -0.000176970000  0.000152480000 -0.000347330000  0.000067100000
  0.003428190000  0.001699870000  0.000799940000 -0.000278170000  0.000181480000 -0.000394630000  0.000521810000 -0.000573730000  0.000400430000 -0.001008500000  0.000335380000
  0.011528430000  0.005769180000  0.002723850000 -0.000947800000  0.000616170000 -0.001328770000  0.001707120000 -0.002100210000  0.001944070000 -0.004321200000  0.000655810000
  0.037050210000  0.018818790000  0.008898980000 -0.003097430000  0.002023280000 -0.004410730000  0.005878960000 -0.006278110000  0.003980030000 -0.010520040000  0.004160510000
  0.106025670000  0.055572330000  0.026519750000 -0.009247570000  0.006009830000 -0.012941160000  0.016528720000 -0.020899620000  0.020382360000 -0.044181090000  0.005036640000
  0.243554780000  0.133824060000  0.064387190000 -0.022488160000  0.014722460000 -0.032225180000  0.043499240000 -0.044883220000  0.024941800000 -0.073383230000  0.036667010000
  0.384106120000  0.224379260000  0.110101760000 -0.038604960000  0.025041570000 -0.053589640000  0.066871600000 -0.093342120000  0.106775150000 -0.216865980000  0.002101110000
  0.316153970000  0.131947830000  0.055384230000 -0.018746220000  0.012566000000 -0.029061520000  0.045862810000 -0.010992250000 -0.076442060000  0.116241630000  0.085558810000
  0.089009950000 -0.316457160000 -0.223961430000  0.084213210000 -0.057074040000  0.131334510000 -0.201297420000  0.145742070000  0.067351120000  0.114794340000 -0.362013220000
  0.001699870000 -0.591573540000 -0.467158140000  0.179640680000 -0.119076860000  0.259232830000 -0.333075010000  0.669088960000 -1.040212270000  2.011380500000  0.274814320000
  0.001251780000 -0.228283540000  0.070745600000 -0.055433740000  0.041034630000 -0.098629300000  0.173732490000 -0.941644880000  2.105357600000 -5.504557800000  0.264914670000
 -0.000751690000 -0.012971010000  0.711940560000 -0.373934560000  0.293127640000 -0.787069860000  1.501036630000 -0.951687730000 -1.663350360000  6.976764050000 -0.739794020000
  0.000306430000 -0.001918360000  0.372939980000 -0.203133360000  0.065530190000  0.248542770000 -2.214489240000  3.217894420000  0.104934350000 -5.948205640000  0.903025820000
 -0.000155620000  0.000620830000  0.021989270000  0.495364450000 -0.547912200000  1.342266060000  0.644489080000 -3.722581680000  1.319498020000  4.050423470000 -0.862283500000
  0.000075440000 -0.000280620000  0.004607810000  0.619542910000 -0.171683470000 -1.094892970000  1.341971120000  2.859156910000 -2.373365390000 -2.703623790000  0.823297580000
 -0.000040230000  0.000159920000 -0.001905240000  0.106774670000  0.405137150000 -0.503310920000 -1.944227790000 -1.384500030000  3.291225600000  2.066205350000 -0.756527440000
  0.000021940000 -0.000087270000  0.001090190000  0.007244590000  0.630006000000  0.770065230000  0.800913870000 -0.332260750000 -3.748366080000 -1.648086940000  0.256791870000
 -0.000010380000  0.000041250000 -0.000532550000 -0.002294440000  0.103611090000  0.129690360000  0.304681530000  1.018452010000  3.012181190000  1.237620900000  0.959073710000
  0.000003290000 -0.000013120000  0.000169950000  0.000889410000 -0.002978890000 -0.002710010000 -0.041955710000 -0.293636250000 -1.119829220000 -0.625703420000 -1.535336620000
    4
 -2.6607980000e2 -5.7086200000e1 -1.0611800000e1 -1.006000000000
* d-type functions
   15    8
       3961.32010000
       1661.18447000
        721.31269600
        320.56195600
        147.10973100
         69.98577830
         34.04458670
         16.88096900
          8.23794254
          3.94568267
          1.81173327
          0.69376148
          0.26833113
          0.08688610
          0.03475444
  0.000386620000  0.000182890000  0.000046170000 -0.000068840000  0.000086030000 -0.000113550000  0.000049000000 -0.000023780000
  0.001282950000  0.000597450000  0.000139420000 -0.000180700000  0.000097410000 -0.000164350000  0.000550480000  0.001775420000
  0.006832220000  0.003252010000  0.000818830000 -0.001213170000  0.001477360000 -0.001954480000  0.000951540000 -0.000094680000
  0.029201640000  0.013847690000  0.003321910000 -0.004522900000  0.003623000000 -0.005347770000  0.009850640000  0.028293840000
  0.100777440000  0.049016790000  0.012240840000 -0.017775730000  0.020005600000 -0.026985410000  0.019150190000  0.024180340000
  0.248840710000  0.121417920000  0.029293630000 -0.040086180000  0.032987620000 -0.048365110000  0.084603500000  0.221323440000
  0.394919140000  0.187941210000  0.047623480000 -0.071633260000  0.091157480000 -0.121970230000  0.063057270000 -0.012856750000
  0.331450110000  0.080377890000  0.013104910000 -0.012956230000 -0.013430720000 -0.001730280000  0.205072270000  0.820935040000
  0.104172010000 -0.292843850000 -0.079836620000  0.095148760000 -0.020672540000  0.120849120000 -0.646774280000 -3.075225620000
  0.006299610000 -0.515811030000 -0.169350020000  0.307321530000 -0.599008590000  0.836676740000 -0.222951330000  3.929427650000
  0.000947120000 -0.309466650000 -0.012557270000 -0.050328830000  0.612081940000 -1.488596400000  1.494133480000 -2.705252720000
 -0.000188270000 -0.047048650000  0.350369040000 -0.795632250000  0.526620160000  0.733145400000 -1.940410050000  1.453056180000
  0.000110700000  0.002888600000  0.434171390000  0.030141180000 -0.961668730000  0.340784750000  1.801215520000 -0.824387880000
 -0.000041470000 -0.001494300000  0.382300820000  0.543287540000  0.003878820000 -1.174994960000 -1.458357020000  0.439634730000
  0.000018250000  0.000575320000  0.110560780000  0.255552040000  0.707048210000  1.039782480000  0.835948310000 -0.195122290000
    2
 -4.3059700000e1 -5.575300000000
* f-type functions
   11    7
        162.30154800
         78.16312600
         37.53529080
         18.55336040
          9.11780827
          4.35491510
          2.01776962
          0.89164657
          0.36631123
          0.14652449
          0.05860979
  0.002912310000 -0.002693420000  0.002818460000 -0.002898130000  0.006142470000 -0.009991370000  0.009637840000
  0.010511020000 -0.009925160000  0.011912080000 -0.014624420000  0.016072810000 -0.009473890000  0.035499810000
  0.041130390000 -0.038264510000  0.040387720000 -0.041432960000  0.084684400000 -0.133957640000  0.128289730000
  0.109929790000 -0.104198880000  0.122766450000 -0.149800950000  0.179792260000 -0.133281890000  0.339673030000
  0.232567420000 -0.206063300000  0.206670650000 -0.200060700000  0.396804880000 -0.588750420000  0.270209700000
  0.330786700000 -0.234552340000  0.230200500000 -0.224662110000 -0.244836940000  1.327443740000 -1.590336300000
  0.335877150000 -0.034315990000 -0.201095520000  0.781065320000 -0.933810790000 -0.843683250000  2.154913410000
  0.243797860000  0.362779760000 -0.559659750000 -0.008235820000  1.341724650000 -0.200711940000 -1.982010400000
  0.108755910000  0.445237570000  0.182321630000 -0.743021800000 -0.612084990000  1.049974900000  1.643803890000
  0.007909190000  0.230334390000  0.420837790000  0.158063100000 -0.386005380000 -1.388552600000 -1.247741620000
 -0.020917570000  0.133540050000  0.379188900000  0.581335790000  0.614031570000  0.877929030000  0.604577590000
    1
 -0.450900000000
* g-type functions
    4    4
          4.97523200
          1.99009300
          0.79603720
          0.31841480
  0.257984300000 -0.636269550000  0.721981920000 -0.818931450000
  0.440518310000 -0.279488180000 -0.595975690000  1.421987540000
  0.483047740000  0.550450770000 -0.358999100000 -1.408613880000
  0.125033210000  0.322831870000  0.889155680000  0.867668780000
    0
* h-type functions
    2    2
          2.38811200
          0.95524500
  0.527099290000 -1.042648190000
  0.619888610000  0.990296430000
    0

/Gd.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
GADOLINIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Gd Gadolinium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 4f,5d,6s,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State           Field  Method  Weight                   *
*              Gd(9D,f7d1s2)   0.000  CASPT2  1/4                      *
*              Gd(11F,f7d2s1)  0.000  CASPT2  1/4                      *
*              Gd+(10D,f7d1s1) 0.000  CASPT2  1/4                      *
*              Gd(9D,f7d1s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Gd,9D)     11F      IP                  *
* MB: 6s5p3d1f        -11261.76460687    1.330   5.913  	       *
* DZP:7s6p3d2f1g      -11262.15108032    0.820   5.944  	       *
* TZP:8s7p4d3f2g      -11262.24707812    0.560   5.898  	       *
* QZP:9s8p5d4f3g      -11262.28263832    0.552   5.902  	       *
* large:12s11p8d7f4g  -11262.29942973    0.557   5.919  	       *
* Primitive:          -11262.30079125    0.557   5.920  	       *
* Expt (J averaged).                     0.821   6.163  	       *
* More accurate results can only be obtained with spin-orbit coupling  *
************************************************************************
Options
OrbitalEnergies
EndOptions
    64.0   5
* s-type functions
   25   12
   47757955.70000000
    9460580.02000000
    2377757.08000000
     676377.58500000
     212690.70200000
      72467.75250000
      26421.00080000
      10186.06230000
       4108.48885000
       1722.31277000
        747.42556100
        332.00042000
        152.32953700
         72.46670040
         35.27192760
         17.50432520
          8.54173610
          4.08926005
          1.87459311
          0.71264801
          0.27354766
          0.08774806
          0.03158129
          0.01263252
          0.00505301
  0.000458630000 -0.000166350000  0.000077210000 -0.000037090000  0.000014610000 -0.000004260000  0.000010170000 -0.000020420000  0.000025700000 -0.000016340000  0.000047190000 -0.000015240000
  0.000852780000 -0.000309770000  0.000143810000 -0.000069080000  0.000027210000 -0.000007930000  0.000018940000 -0.000038000000  0.000047900000 -0.000030610000  0.000088620000 -0.000028010000
  0.002212070000 -0.000805230000  0.000373960000 -0.000179640000  0.000070770000 -0.000020620000  0.000049300000 -0.000099010000  0.000124480000 -0.000078820000  0.000227290000 -0.000074620000
  0.004777480000 -0.001746410000  0.000811550000 -0.000389950000  0.000153600000 -0.000044750000  0.000106870000 -0.000214220000  0.000270520000 -0.000173980000  0.000505150000 -0.000155410000
  0.010418550000 -0.003836100000  0.001784700000 -0.000857560000  0.000337920000 -0.000098470000  0.000235650000 -0.000473980000  0.000593940000 -0.000371450000  0.001065490000 -0.000367670000
  0.021857170000 -0.008146230000  0.003796800000 -0.001825980000  0.000719180000 -0.000209490000  0.000499530000 -0.000998860000  0.001268970000 -0.000833080000  0.002441190000 -0.000688640000
  0.045808880000 -0.017445370000  0.008159520000 -0.003924110000  0.001547290000 -0.000451040000  0.001082040000 -0.002185260000  0.002713860000 -0.001640400000  0.004630670000 -0.001819390000
  0.094631260000 -0.037401630000  0.017593300000 -0.008483350000  0.003340990000 -0.000972870000  0.002312180000 -0.004597650000  0.005921430000 -0.004063670000  0.012147570000 -0.002810210000
  0.186598080000 -0.079186850000  0.037690780000 -0.018186240000  0.007182680000 -0.002095120000  0.005050710000 -0.010280390000  0.012552070000 -0.007081820000  0.019299560000 -0.009646770000
  0.311656010000 -0.151299020000  0.073647500000 -0.035834980000  0.014121790000 -0.004110000000  0.009703370000 -0.019075990000  0.025297120000 -0.018893650000  0.058556360000 -0.008632990000
  0.345569800000 -0.212587380000  0.108153780000 -0.052862980000  0.021007150000 -0.006141570000  0.015059610000 -0.031477840000  0.036240020000 -0.015214700000  0.033821740000 -0.040623240000
  0.161374290000 -0.067169640000  0.031912730000 -0.016034990000  0.006088840000 -0.001727350000  0.003096470000 -0.002797690000  0.013476800000 -0.030949070000  0.118966620000  0.045719550000
  0.009803760000  0.430151440000 -0.330660350000  0.180548090000 -0.072363840000  0.021034590000 -0.047850920000  0.087765980000 -0.141125660000  0.153243710000 -0.539283260000 -0.049695360000
  0.003251790000  0.576514250000 -0.633038160000  0.369608790000 -0.154453270000  0.045635750000 -0.117592960000  0.263543870000 -0.269359010000  0.017645210000  0.124493740000  0.573667470000
 -0.002482710000  0.152890730000  0.065764420000 -0.049437950000  0.026533540000 -0.008655700000  0.037758450000 -0.132836770000 -0.008996510000  0.386643890000 -1.590375950000 -0.972362550000
  0.001664520000  0.005926870000  0.911997680000 -1.026127220000  0.480586960000 -0.142122700000  0.329261610000 -0.616691510000  1.392531770000 -1.858393380000  7.771454960000 -0.012433320000
 -0.001038580000 -0.000984090000  0.331160800000 -0.292903110000  0.153427080000 -0.049841910000  0.177952070000 -0.513423410000 -0.423596770000  2.234564650000 -1.3917909850e1  1.759872620000
  0.000569360000  0.000551350000  0.005371800000  1.078822160000 -0.830222260000  0.272805210000 -0.977205340000  2.860721010000 -3.701674960000 -0.214301300000 14.049042100000 -2.670388530000
 -0.000254460000 -0.000387330000  0.003866990000  0.427649530000 -0.458614310000  0.149928680000  0.163124790000 -2.197861830000  6.108015940000 -2.072386140000 -9.168530750000  2.358550670000
  0.000102740000  0.000170930000 -0.001249470000 -0.002868730000  0.982916740000 -0.419610660000  1.220302040000 -1.111222470000 -5.324389490000  3.304810920000  4.796434090000 -1.887454720000
 -0.000047770000 -0.000076690000  0.000508970000  0.005283130000  0.464487040000 -0.446195170000 -0.454927510000  2.897513690000  3.140232940000 -3.755056720000 -2.581378630000  1.791714040000
  0.000023210000  0.000038330000 -0.000273500000 -0.002316350000 -0.024335230000  0.602121110000 -1.543254060000 -2.376541010000 -0.597808110000  4.285038710000  1.305967070000 -2.333134740000
 -0.000014720000 -0.000024290000  0.000122910000  0.001654370000  0.029997990000  0.704332050000  1.142763990000  0.764239760000 -1.142841270000 -4.682114650000 -0.524680180000  3.846921360000
  0.000008000000  0.000013250000 -0.000081900000 -0.000846770000 -0.012421560000 -0.031328530000  0.283587030000  0.334687170000  1.233293500000  2.777014000000 -0.304041250000 -4.725449930000
 -0.000002430000 -0.000004030000  0.000024430000  0.000259550000  0.003917510000  0.022704890000  0.002384300000  0.003115570000 -0.143540310000 -0.202793570000  0.479685600000  2.781428930000
    6
 -1.8532663000e3 -3.1054150000e2 -7.0695300000e1 -1.5081500000e1 -2.224700000000 -0.199600000000
* p-type functions
   22   11
    5979841.01000000
     909355.73100000
     191924.14100000
      49379.84090000
      14859.12410000
       5114.02661000
       1967.87734000
        825.68844400
        369.02563500
        172.14364000
         82.64890640
         39.64806710
         19.55546590
          9.59867792
          4.57627292
          2.11418525
          0.93074707
          0.37997236
          0.13782410
          0.05512964
          0.02205186
          0.00882074
  0.000025890000 -0.000012750000  0.000006020000 -0.000002150000  0.000000830000 -0.000002640000  0.000002870000 -0.000004140000  0.000004350000 -0.000008150000  0.000001880000
  0.000088760000 -0.000043750000  0.000020680000 -0.000007370000  0.000002840000 -0.000009050000  0.000009810000 -0.000014190000  0.000015190000 -0.000028710000  0.000005990000
  0.000298600000 -0.000147440000  0.000069710000 -0.000024850000  0.000009580000 -0.000030590000  0.000033340000 -0.000048090000  0.000049190000 -0.000091290000  0.000023950000
  0.000992060000 -0.000491460000  0.000232630000 -0.000082900000  0.000031930000 -0.000101580000  0.000109590000 -0.000158800000  0.000177300000 -0.000341400000  0.000056090000
  0.003337520000 -0.001660930000  0.000786320000 -0.000280400000  0.000108160000 -0.000346390000  0.000379950000 -0.000546700000  0.000527030000 -0.000950490000  0.000321600000
  0.011158590000 -0.005602860000  0.002661190000 -0.000948750000  0.000365180000 -0.001159020000  0.001242090000 -0.001806390000  0.002136550000 -0.004223200000  0.000468940000
  0.035793440000 -0.018239840000  0.008676550000 -0.003097780000  0.001195700000 -0.003840070000  0.004240330000 -0.006088100000  0.005527960000 -0.009672030000  0.004117070000
  0.102844300000 -0.054032890000  0.025936550000 -0.009264430000  0.003565010000 -0.011296740000  0.012048680000 -0.017596270000  0.021824990000 -0.044211900000  0.003328190000
  0.238736040000 -0.131448470000  0.063609130000 -0.022796640000  0.008809260000 -0.028416100000  0.031683190000 -0.045438830000  0.038193920000 -0.064454770000  0.036085690000
  0.382997120000 -0.224165300000  0.110648540000 -0.039714540000  0.015266750000 -0.048074550000  0.050318360000 -0.074449340000  0.107361580000 -0.227928310000 -0.008106550000
  0.322545450000 -0.139861250000  0.060129230000 -0.021103090000  0.008274400000 -0.028339180000  0.035697400000 -0.047071380000 -0.023798520000  0.121915740000  0.120450900000
  0.093469530000  0.306888310000 -0.219455580000  0.085168230000 -0.033592720000  0.115512770000 -0.142908930000  0.204306110000 -0.049762440000  0.017468390000 -0.425445380000
  0.002065440000  0.595952670000 -0.473636170000  0.186226380000 -0.071974690000  0.230860160000 -0.243661340000  0.417626150000 -0.921235880000  2.299098700000  0.383969370000
  0.001262140000  0.234226490000  0.063029310000 -0.052378350000  0.020846530000 -0.081341480000  0.098308670000 -0.344390210000  1.557915460000 -5.873121660000  0.113028130000
 -0.000760890000  0.013473260000  0.719225140000 -0.395090280000  0.163332320000 -0.650944080000  0.984856190000 -1.556079060000 -0.096949290000  7.201339530000 -0.589272570000
  0.000311080000  0.001846600000  0.373008140000 -0.197309080000  0.081299380000  0.042884120000 -1.023901780000  3.001937110000 -2.192154420000 -5.922868540000  0.801933940000
 -0.000155380000 -0.000620700000  0.018865830000  0.523768180000 -0.298909540000  1.386178380000 -0.509855520000 -2.223365810000  3.408990010000  3.817335560000 -0.855391780000
  0.000070710000  0.000269780000  0.003999200000  0.605913110000 -0.309381310000 -0.889737650000  1.533724270000  0.382687290000 -3.431833660000 -2.157543770000  0.942719810000
 -0.000034990000 -0.000137410000 -0.001888170000  0.100648790000  0.348891670000 -0.672955350000 -1.095363090000  1.253163640000  3.220449130000  1.260565570000 -1.429599210000
  0.000020350000  0.000080470000  0.001100740000 -0.005188660000  0.686200050000  0.526912880000 -0.329081670000 -1.946646930000 -2.583287950000 -0.670208350000  2.337182700000
 -0.000009970000 -0.000039390000 -0.000549150000  0.003001980000  0.139488710000  0.286334280000  0.880802110000  1.210459360000  1.157614170000  0.079501570000 -2.932990550000
  0.000003190000  0.000012610000  0.000176530000 -0.000820450000  0.013464380000  0.044656920000  0.086462270000  0.008511760000 -0.025521270000  0.166647540000  1.998106370000
    4
 -2.7677250000e2 -5.9947700000e1 -1.1424500000e1 -1.234000000000
* d-type functions
   15    8
       4108.48885000
       1722.31277000
        747.42556100
        332.00042000
        152.32953700
         72.46670040
         35.27192760
         17.50432520
          8.54173610
          4.08926005
          1.87459311
          0.71264801
          0.27354766
          0.08774806
          0.03509922
  0.000393790000 -0.000188320000  0.000045620000 -0.000083330000  0.000095090000 -0.000122810000  0.000000270000 -0.000025460000
  0.001298020000 -0.000610630000  0.000139000000 -0.000208280000  0.000138900000 -0.000308920000 -0.000748260000 -0.001517010000
  0.006902350000 -0.003321820000  0.000803510000 -0.001455440000  0.001632830000 -0.002133120000 -0.000168820000 -0.000786790000
  0.029442540000 -0.014110170000  0.003284250000 -0.005278800000  0.004467270000 -0.007780960000 -0.011658260000 -0.024392440000
  0.101571020000 -0.049960020000  0.012019280000 -0.021177540000  0.022523450000 -0.031038460000 -0.011480510000 -0.029624760000
  0.250450080000 -0.123518810000  0.028899950000 -0.046784560000  0.040389900000 -0.069694460000 -0.099969750000 -0.207530440000
  0.396008910000 -0.190454950000  0.046260310000 -0.085645900000  0.099544940000 -0.132829410000 -0.014198540000 -0.044316650000
  0.329491170000 -0.077386320000  0.012014560000 -0.010777450000 -0.011738900000 -0.044633250000 -0.302305250000 -0.626747870000
  0.102105090000  0.301854860000 -0.082130940000  0.116424570000 -0.076959060000  0.322329070000  0.974699340000  2.792137300000
  0.005893470000  0.520483780000 -0.159596160000  0.375636050000 -0.586157010000  0.732487760000 -0.566278010000 -3.786337230000
  0.000903510000  0.298819780000 -0.002795330000 -0.157766390000  0.755601340000 -1.770201710000 -0.546219780000  2.754701090000
 -0.000192290000  0.040312850000  0.318081160000 -0.874458980000  0.330938730000  1.422368950000  1.275069540000 -1.581929020000
  0.000119820000 -0.002658020000  0.502171980000  0.230112650000 -1.036018170000 -0.480239630000 -1.542320170000  0.987232760000
 -0.000030930000  0.001314820000  0.371636340000  0.541208640000  0.439828820000 -0.517935940000  1.657239140000 -0.648749250000
  0.000018050000 -0.000484030000  0.039012440000  0.114451480000  0.477787500000  0.785506700000 -1.179544760000  0.361947830000
    3
 -4.5455300000e1 -6.189400000000 -0.248700000000
* f-type functions
   11    7
        172.14364000
         82.64890640
         39.64806710
         19.55546590
          9.59867792
          4.57627292
          2.11418525
          0.93074707
          0.37997236
          0.15198894
          0.06079557
  0.002964180000 -0.003046450000  0.002745360000 -0.004051740000  0.006585350000 -0.008549140000  0.007211710000
  0.010831350000 -0.011584350000  0.012506150000 -0.016962580000  0.011086810000 -0.008542070000  0.033554970000
  0.042771610000 -0.044348210000  0.040490670000 -0.059148530000  0.092517760000 -0.121092860000  0.115842310000
  0.115182970000 -0.123536070000  0.130804210000 -0.181843370000  0.143191550000 -0.128135520000  0.351121660000
  0.243159220000 -0.237962850000  0.203171530000 -0.281639950000  0.435330190000 -0.515083790000  0.225838050000
  0.342933950000 -0.260097620000  0.205132320000 -0.082992570000 -0.545776730000  1.303494640000 -1.508109350000
  0.336170970000  0.003868470000 -0.393935540000  0.963965140000 -0.474295460000 -1.067557730000  2.061634570000
  0.223627290000  0.503225270000 -0.475033320000 -0.576532380000  1.276348980000  0.218732720000 -1.889705840000
  0.086537580000  0.408230380000  0.494561160000 -0.458613350000 -1.152337630000  0.631913210000  1.591846340000
  0.010416660000  0.113795880000  0.454283510000  0.604475510000  0.276534800000 -1.234004200000 -1.298679490000
  0.001004880000  0.022726950000  0.124866300000  0.247958310000  0.506848320000  1.064874810000  0.735338160000
    1
 -0.834100000000
* g-type functions
    4    4
          6.10458800
          2.44183500
          0.97673400
          0.39069360
  0.256649460000 -0.540352480000  0.650811480000 -0.939093030000
  0.429071880000 -0.366498700000 -0.322893620000  1.492220110000
  0.499980580000  0.516633590000 -0.636872820000 -1.314118530000
  0.117584320000  0.413834000000  0.974609330000  0.726879100000
    0
* h-type functions
    2    2
          2.93020200
          1.17208100
  0.405118890000 -1.095822770000
  0.728476360000  0.913384390000
    0

/Tb.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
TERBIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Tb Terbium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Tb(6Hu,f9s2)    0.000  CASPT2  1/4                      *
*              Tb(8Gg,f8s2d)   0.000  CASPT2  1/4                      *
*              Tb+(7Hu,f7s1)   0.000  CASPT2  1/4                      *
*              Tb(6Hu,f7s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Tb,6Hu)    8Gg        IP(7Hu)          *
* MB: 6s5p3d1f          -11698.74003606  -1.122        5.531           *
* DZP:7s6p3d2f1g        -11699.29633846  -0.275        5.721           *
* TZP:8s7p4d3f2g1h      -11699.46384574  -0.004        5.757           *
* QZP:9s8p5d4f3g2h      -11699.50570918  -0.053        5.822           *
* large:12s11p8d7f4g2h   11699.52537105  -0.055        5.860           *
* Primitive:            -11699.52708749  -0.048        5.858           *
* Expt (J averaged).                     -0.315        5.864           *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    65.0   5
* s-type functions
   25   12
   48375636.10000000
    9671040.30000000
    2446885.31000000
     699121.85800000
     220488.13200000
      75257.62740000
      27463.62640000
      10590.68160000
       4270.35744000
       1788.90336000
        775.65472200
        344.30678600
        157.89058200
         75.09111590
         36.56165920
         18.15475660
          8.85716066
          4.23756820
          1.93920437
          0.73194772
          0.29277908
          0.11711164
          0.04684465
          0.01873786
          0.00749515
  0.000483010000 -0.000175940000  0.000081890000 -0.000039340000  0.000015240000 -0.000004430000  0.000011470000 -0.000020840000  0.000027330000 -0.000023720000  0.000049100000 -0.000014390000
  0.000883110000 -0.000322170000  0.000149970000 -0.000072070000  0.000027910000 -0.000008120000  0.000021000000 -0.000038130000  0.000050080000 -0.000043740000  0.000090490000 -0.000025760000
  0.002287070000 -0.000836100000  0.000389350000 -0.000187090000  0.000072470000 -0.000021080000  0.000054560000 -0.000099140000  0.000129920000 -0.000112280000  0.000232580000 -0.000069620000
  0.004904020000 -0.001800420000  0.000838930000 -0.000403250000  0.000156170000 -0.000045420000  0.000117410000 -0.000213170000  0.000280400000 -0.000246640000  0.000509920000 -0.000140060000
  0.010650710000 -0.003938730000  0.001837470000 -0.000883230000  0.000342200000 -0.000099540000  0.000257940000 -0.000468990000  0.000612890000 -0.000522420000  0.001083980000 -0.000345770000
  0.022221890000 -0.008319070000  0.003888040000 -0.001870540000  0.000724300000 -0.000210640000  0.000543560000 -0.000985900000  0.001303330000 -0.001173070000  0.002421100000 -0.000590490000
  0.046329210000 -0.017723370000  0.008312690000 -0.003999300000  0.001550570000 -0.000451160000  0.001172480000 -0.002135460000  0.002769750000 -0.002271800000  0.004731250000 -0.001770240000
  0.095164770000 -0.037783910000  0.017823110000 -0.008597410000  0.003328440000 -0.000967750000  0.002487670000 -0.004502010000  0.006020800000 -0.005695870000  0.011729240000 -0.002119540000
  0.186763990000 -0.079597430000  0.037994250000 -0.018340310000  0.007122930000 -0.002073520000  0.005419790000 -0.009904840000  0.012663070000 -0.009593320000  0.020129580000 -0.009928750000
  0.311077110000 -0.151501000000  0.073949210000 -0.035996500000  0.013940650000 -0.004051770000  0.010334630000 -0.018620000000  0.025528800000 -0.026562590000  0.054592410000 -0.003855700000
  0.345042070000 -0.212225400000  0.108235100000 -0.052923520000  0.020687010000 -0.006032880000  0.016089060000 -0.029749350000  0.036153120000 -0.019174180000  0.041938140000 -0.047345790000
  0.161705900000 -0.065984920000  0.031073950000 -0.015587650000  0.005768710000 -0.001643160000  0.002962040000 -0.004004070000  0.013767430000 -0.046977810000  0.091754910000  0.072579770000
  0.009956330000  0.431272420000 -0.333253760000  0.182221410000 -0.071666350000  0.020819020000 -0.050820690000  0.089427570000 -0.144016580000  0.225085700000 -0.465794840000 -0.128688500000
  0.003243360000  0.575715820000 -0.634682180000  0.371323920000 -0.152746240000  0.044951890000 -0.127126890000  0.243419230000 -0.266952750000 -0.008364460000 -0.056103810000  0.744004110000
 -0.002486410000  0.151590200000  0.073341910000 -0.056234780000  0.029747130000 -0.009403990000  0.045781240000 -0.105539310000 -0.014946850000  0.615640880000 -1.162876450000 -1.436056010000
  0.001666570000  0.005913560000  0.913751470000 -1.033635390000  0.473806000000 -0.139914460000  0.348753730000 -0.649145940000  1.423508460000 -2.832373460000  7.125278010000  0.976711240000
 -0.001048070000 -0.001056440000  0.326019100000 -0.272031090000  0.141159030000 -0.044854330000  0.190128520000 -0.376356620000 -0.501158360000  3.739204510000 -1.3497772800e1  0.392525440000
  0.000588570000  0.000595720000  0.004893690000  1.074733110000 -0.812957110000  0.262415000000 -1.084552550000  2.541827810000 -3.539030900000 -1.253926310000 14.324560920000 -1.412030000000
 -0.000260410000 -0.000428510000  0.003838720000  0.421457610000 -0.431958420000  0.141425720000  0.300411470000 -1.813874280000  5.801625490000 -2.127922440000 -1.0088676920e1  1.593993540000
  0.000107870000  0.000225540000 -0.001337840000 -0.002584700000  0.916031070000 -0.375715030000  1.125587980000 -1.482632610000 -4.806557720000  4.722184360000  6.360403930000 -1.692699190000
 -0.000076970000 -0.000103950000  0.000707150000  0.007438310000  0.498020280000 -0.444328210000 -0.316675840000  3.122319200000  2.105821330000 -6.722842700000 -4.747935460000  2.274215740000
  0.000041650000  0.000068740000 -0.000415410000 -0.003882600000 -0.023070530000  0.230046510000 -1.100118480000 -1.567168620000  1.152001740000  7.303644480000  3.266020790000 -3.271108350000
 -0.000020180000 -0.000043670000  0.000199490000  0.002200670000  0.039378490000  0.825223270000 -0.223307130000 -0.821033410000 -2.513451190000 -5.746624340000 -1.726861300000  4.558852750000
  0.000011640000  0.000016230000 -0.000110150000 -0.001004880000 -0.004852240000  0.212495900000  1.172244800000  1.142490800000  1.531929290000  2.640193120000  0.332347870000 -5.028668830000
 -0.000003120000 -0.000005160000  0.000030340000  0.000293680000  0.002593210000 -0.004792300000 -0.077712070000 -0.059677470000 -0.163627620000 -0.308270450000  0.224858920000  2.882325630000
    6
 -1.9177245000e3 -3.2251240000e2 -7.3405200000e1 -1.5389900000e1 -2.116900000000 -0.182100000000
* p-type functions
   22   11
    6434586.89000000
     984118.40200000
     208047.19500000
      53481.95860000
      16043.51430000
       5496.97071000
       2105.55550000
        879.81435100
        391.77934800
        182.13268200
         87.18939140
         41.78516370
         20.56688800
         10.08237540
          4.79891281
          2.21094266
          0.96973153
          0.38789261
          0.15515704
          0.06206282
          0.02482512
          0.00993005
  0.000026210000 -0.000013230000  0.000005550000 -0.000001980000  0.000001310000 -0.000003100000  0.000004010000 -0.000004570000  0.000004760000 -0.000007360000  0.000016210000
  0.000088900000 -0.000044940000  0.000018850000 -0.000006710000  0.000004440000 -0.000010510000  0.000013590000 -0.000015660000  0.000016760000 -0.000025350000  0.000049190000
  0.000296670000 -0.000150250000  0.000063030000 -0.000022450000  0.000014870000 -0.000035260000  0.000045750000 -0.000051250000  0.000051520000 -0.000082230000  0.000210600000
  0.000976740000 -0.000496270000  0.000208450000 -0.000074260000  0.000049080000 -0.000116010000  0.000149400000 -0.000176830000  0.000199890000 -0.000289530000  0.000404130000
  0.003260190000 -0.001664180000  0.000699110000 -0.000249080000  0.000165120000 -0.000392490000  0.000512040000 -0.000553030000  0.000507520000 -0.000873180000  0.002986030000
  0.010838990000 -0.005581510000  0.002353200000 -0.000838570000  0.000553580000 -0.001305670000  0.001672940000 -0.002058070000  0.002501640000 -0.003438660000  0.002326680000
  0.034695800000 -0.018131530000  0.007655860000 -0.002728930000  0.001811550000 -0.004316980000  0.005663210000 -0.005895110000  0.004868600000 -0.009156160000  0.040104670000
  0.100032060000 -0.053865470000  0.022969050000 -0.008193160000  0.005405170000 -0.012730310000  0.016259760000 -0.020681280000  0.026610650000 -0.035350940000  0.005994650000
  0.234389850000 -0.132257730000  0.056877780000 -0.020307830000  0.013511480000 -0.032321320000  0.042764340000 -0.042594760000  0.030288700000 -0.065365670000  0.372583650000
  0.381847660000 -0.229104550000  0.100696810000 -0.036012410000  0.023699920000 -0.055525210000  0.070087760000 -0.098999150000  0.147229700000 -0.175977640000 -0.267831730000
  0.328226420000 -0.149764100000  0.057434010000 -0.020273810000  0.013847150000 -0.034678430000  0.049827860000 -0.008231780000 -0.104764790000  0.037231170000  1.543061180000
  0.097601820000  0.308694510000 -0.201722400000  0.075135840000 -0.051726080000  0.130121840000 -0.189368990000  0.108867650000  0.128592150000  0.175180870000 -5.572530330000
  0.002579220000  0.622351660000 -0.451864870000  0.170687950000 -0.114047220000  0.273858090000 -0.373738840000  0.773014940000 -1.562581390000  1.748952340000  8.597192440000
  0.001242270000  0.236197180000  0.069617280000 -0.047229750000  0.032800000000 -0.089441790000  0.201153440000 -1.096477030000  3.344590420000 -4.903231340000 -7.946902840000
 -0.001016030000 -0.021093940000  0.727363430000 -0.356596470000  0.278800230000 -0.831291350000  1.525812680000 -0.777330030000 -3.351345690000  6.324091190000  5.396694820000
  0.000179860000 -0.016544170000  0.383196410000 -0.191021380000  0.062287220000  0.289752530000 -2.318354060000  3.112662400000  1.802083860000 -5.592855000000 -3.100910620000
 -0.000178690000 -0.002084120000  0.005903900000  0.501468000000 -0.497005480000  1.352506550000  0.808270630000 -3.826473000000 -0.083220110000  4.103199770000  1.617487940000
  0.000060180000 -0.000431290000 -0.013815100000  0.614567830000 -0.224160330000 -1.147216610000  1.230258270000  3.219765340000 -1.270197780000 -3.101381300000 -0.856473840000
 -0.000043650000 -0.000148440000 -0.005273070000  0.104602060000  0.417177580000 -0.465292650000 -1.995973240000 -1.939309220000  2.392447820000  2.716846790000  0.498009200000
  0.000021890000  0.000026690000  0.000946210000  0.007843820000  0.664211960000  0.783887120000  0.996617970000  0.270330660000 -3.018589810000 -2.335028660000 -0.234245250000
 -0.000010500000 -0.000012920000 -0.000507370000 -0.002452530000  0.068993740000  0.069240180000  0.133616480000  0.560078990000  2.294388620000  1.463505120000 -0.020698670000
  0.000003330000  0.000003930000  0.000156750000  0.000946890000  0.001402230000  0.008642250000  0.019346840000 -0.075408760000 -0.501198800000 -0.303987250000  0.141366890000
    4
 -2.8707750000e2 -6.2182200000e1 -1.1584800000e1 -1.123600000000
* d-type functions
   15    8
       4270.35744000
       1788.90336000
        775.65472200
        344.30678600
        157.89058200
         75.09111590
         36.56165920
         18.15475660
          8.85716066
          4.23756820
          1.93920437
          0.73194772
          0.27881497
          0.08855477
          0.03542190
  0.000399300000 -0.000190980000  0.000058230000 -0.000082240000  0.000121690000 -0.000086730000  0.000018570000 -0.000095710000
  0.001309250000 -0.000616200000  0.000172450000 -0.000201960000  0.000216350000 -0.000529900000 -0.000822780000 -0.001216170000
  0.006949430000 -0.003345440000  0.001017640000 -0.001426840000  0.002086820000 -0.001569910000  0.000124540000 -0.001874750000
  0.029613720000 -0.014199200000  0.004094960000 -0.005128450000  0.006286680000 -0.010343150000 -0.012404950000 -0.021384160000
  0.102218260000 -0.050305770000  0.015166760000 -0.020731240000  0.029292220000 -0.026686390000 -0.008797480000 -0.039858550000
  0.251934660000 -0.124327920000  0.036068760000 -0.045470080000  0.056411060000 -0.090330070000 -0.105254850000 -0.182664280000
  0.397104740000 -0.190905300000  0.058509420000 -0.083716910000  0.126478560000 -0.094710300000  0.010298270000 -0.106624620000
  0.327758530000 -0.074150500000  0.012982560000 -0.008246410000  0.001207030000 -0.148146530000 -0.338938080000 -0.445392080000
  0.100156870000  0.306493610000 -0.101877720000  0.114784640000 -0.157521200000  0.621935460000  1.188323070000  2.494007850000
  0.005526630000  0.517182020000 -0.208518020000  0.376086860000 -0.751863730000  0.271738360000 -1.239536420000 -3.532824220000
  0.000849380000  0.297137050000  0.019126310000 -0.209023460000  1.219033510000 -1.545889250000  0.419367620000  2.647138420000
 -0.000190640000  0.041818140000  0.444161690000 -0.830794270000 -0.124728270000  1.812595520000  0.341352450000 -1.587863870000
  0.000109750000 -0.002671370000  0.481927310000  0.378829410000 -0.890089190000 -1.328769430000 -0.835336580000  1.072866230000
 -0.000039160000  0.001396190000  0.261700450000  0.584737750000  0.772956330000  0.386664140000  1.446899140000 -0.854244620000
  0.000016960000 -0.000525580000  0.022888210000  0.048634960000  0.078500800000  0.327556060000 -1.382709250000  0.583745780000
    2
 -4.7220400000e1 -6.181400000000
* f-type functions
   11    7
        182.13268200
         87.18939140
         41.78516370
         20.56688800
         10.08237540
          4.79891281
          2.21094266
          0.96973153
          0.39355152
          0.15742060
          0.06296824
  0.002849230000 -0.002964240000  0.003157190000 -0.003829850000  0.006109410000 -0.008272290000  0.002843490000
  0.010530040000 -0.011164960000  0.013593160000 -0.014712950000  0.012281710000 -0.017919580000  0.039366590000
  0.041934720000 -0.043863780000  0.047206690000 -0.056400100000  0.087718610000 -0.122578330000  0.056622730000
  0.113631770000 -0.121150050000  0.146011360000 -0.163872990000  0.159645810000 -0.236105280000  0.423242450000
  0.238911810000 -0.240440100000  0.243396550000 -0.289127250000  0.436181360000 -0.498267050000 -0.065571680000
  0.335380250000 -0.260733340000  0.199705940000 -0.020116000000 -0.572145610000  1.569813410000 -1.016219010000
  0.332723740000  0.004015610000 -0.434514060000  0.865744620000 -0.465259410000 -1.507661280000  1.661668070000
  0.236090020000  0.434597360000 -0.445915890000 -0.516077600000  1.270262780000  0.637821120000 -1.744545390000
  0.105134670000  0.438701750000  0.442255630000 -0.473710110000 -1.077422690000  0.305361620000  1.687851150000
  0.013911140000  0.156661430000  0.429887020000  0.548730090000  0.174989500000 -0.951009420000 -1.538919480000
 -0.002001900000  0.025775940000  0.142105940000  0.341826800000  0.521451150000  0.854889790000  0.925102860000
    1
 -0.491300000000
* g-type functions
    4    4
          6.04249000
          2.41699600
          0.96679840
          0.38671930
  0.255567000000 -0.625689910000  0.740571830000 -0.811204200000
  0.437682630000 -0.286782840000 -0.596461480000  1.421206720000
  0.480403630000  0.522253530000 -0.373177710000 -1.416547520000
  0.138058670000  0.354863050000  0.875496040000  0.867075300000
    0
* h-type functions
    2    2
          2.90039500
          1.16015800
  0.544790220000 -1.033514510000
  0.602923300000  1.000715800000
    0

/Dy.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
DYSPROSIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Dy Dysprosium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Dy(5Ig,f10s2)   0.000  CASPT2  1/4                      *
*              Dy(7Hu,f9s2d)   0.000  CASPT2  1/4                      *
*              Dy+(6Ig,f10s1)  0.000  CASPT2  1/4                      *
*              Dy(5Ig,f10s2)   0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Dy,5Ig)    7Hu        IP(6Ig)          *
* MB: 6s5p3d1f           -12146.49052617   0.180       5.528 	       *
* DZP:7s6p3d2f1g         -12147.12418963   0.986       5.812 	       *
* TZP:8s7p4d3f2g1h       -12147.30774443   1.221       5.829 	       *
* QZP:9s8p5d4f3g2h       -12147.35532213   1.165       5.893 	       *
* large:12s11p8d7f4g2h   -12147.37712208   1.160       5.929 	       *
* Primitive:             -12147.37895696   1.157       5.928 	       *
* Expt (J averaged).                       0.626       5.939	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    66.0   5
* s-type functions
   25   12
   48703424.00000000
    9835905.78000000
    2507419.33000000
     720107.29100000
     227915.18800000
      77972.04540000
      28493.16370000
      10994.20540000
       4432.76659000
       1855.93530000
        804.11562800
        356.71724800
        163.51061100
         77.74687850
         37.86892640
         18.81493640
          9.17736071
          4.38814536
          2.00478195
          0.75156290
          0.30062516
          0.12025006
          0.04810002
          0.01924001
          0.00769600
  0.000510620000 -0.000186790000  0.000087150000 -0.000041970000  0.000016230000 -0.000004770000  0.000013150000 -0.000021600000  0.000028500000 -0.000026120000  0.000052150000 -0.000013740000
  0.000916390000 -0.000335740000  0.000156690000 -0.000075460000  0.000029170000 -0.000008580000  0.000023630000 -0.000038810000  0.000051280000 -0.000047270000  0.000094290000 -0.000024020000
  0.002369820000 -0.000870080000  0.000406200000 -0.000195630000  0.000075640000 -0.000022240000  0.000061310000 -0.000100770000  0.000132830000 -0.000121190000  0.000242230000 -0.000065360000
  0.005041510000 -0.001858960000  0.000868410000 -0.000418350000  0.000161720000 -0.000047540000  0.000130910000 -0.000215000000  0.000284430000 -0.000264070000  0.000526030000 -0.000128730000
  0.010902460000 -0.004049560000  0.001894010000 -0.000912460000  0.000352890000 -0.000103760000  0.000286390000 -0.000470920000  0.000619160000 -0.000557360000  0.001117050000 -0.000323530000
  0.022615480000 -0.008504420000  0.003984900000 -0.001921420000  0.000742630000 -0.000218290000  0.000600060000 -0.000984700000  0.001308940000 -0.001242840000  0.002467190000 -0.000526640000
  0.046896220000 -0.018022200000  0.008474900000 -0.004086670000  0.001581600000 -0.000465090000  0.001287610000 -0.002120410000  0.002767910000 -0.002399440000  0.004841710000 -0.001671210000
  0.095769210000 -0.038199220000  0.018066380000 -0.008734290000  0.003374700000 -0.000991790000  0.002716050000 -0.004448710000  0.005979510000 -0.005963670000  0.011769060000 -0.001745270000
  0.187028090000 -0.080058790000  0.038316460000 -0.018539190000  0.007186650000 -0.002114190000  0.005888480000 -0.009725560000  0.012520100000 -0.010033590000  0.020535460000 -0.009547620000
  0.310553320000 -0.151749390000  0.074261010000 -0.036229260000  0.013997170000 -0.004112300000  0.011177320000 -0.018239450000  0.025111970000 -0.027538350000  0.053890190000 -0.001741490000
  0.344399420000 -0.211815790000  0.108269900000 -0.053067120000  0.020701260000 -0.006099000000  0.017347790000 -0.028944140000  0.035466110000 -0.019939850000  0.044050100000 -0.047598570000
  0.161859730000 -0.064521000000  0.030054140000 -0.015058050000  0.005521520000 -0.001593670000  0.002981130000 -0.003747780000  0.013027250000 -0.048011000000  0.084718640000  0.079997260000
  0.010082700000  0.432618340000 -0.335977590000  0.184271610000 -0.072187520000  0.021205030000 -0.055247600000  0.088463650000 -0.142098840000  0.233416130000 -0.450709960000 -0.154613270000
  0.003244120000  0.574665300000 -0.635904210000  0.373617160000 -0.153432240000  0.045578520000 -0.137818940000  0.237205590000 -0.262730720000 -0.007361440000 -0.100451410000  0.782616370000
 -0.002486320000  0.150197090000  0.081147650000 -0.063596660000  0.033394370000 -0.010490850000  0.052573940000 -0.104836750000 -0.009252510000  0.633635290000 -1.051066390000 -1.591849200000
  0.001631380000  0.005876470000  0.915008150000 -1.042274610000  0.475614180000 -0.142031010000  0.380389910000 -0.646819770000  1.399777080000 -2.943387050000  6.957318850000  1.435657320000
 -0.001053110000 -0.001112890000  0.320794110000 -0.253318610000  0.132008620000 -0.042038270000  0.191761410000 -0.330306230000 -0.518977720000  3.919010680000 -1.3353367260e1 -0.370696490000
  0.000629770000  0.000634540000  0.004865770000  1.077600000000 -0.818083490000  0.265394250000 -1.183604130000  2.470569980000 -3.419712630000 -1.385953910000 14.261982960000 -0.574763850000
 -0.000234310000 -0.000430870000  0.003763440000  0.411518030000 -0.410332240000  0.136260680000  0.384663860000 -1.836829610000  5.615450260000 -2.080807650000 -1.0095745410e1  0.917401350000
  0.000056610000  0.000215940000 -0.001424500000 -0.002656580000  0.916520970000 -0.381068980000  1.185508740000 -1.361760160000 -4.630328480000  4.730239870000  6.464507400000 -1.135999640000
 -0.000105890000 -0.000114630000  0.000576480000  0.007429100000  0.483507870000 -0.430851900000 -0.443402530000  3.070569640000  1.953264240000 -6.749597800000 -4.965135450000  1.707266130000
  0.000044830000  0.000071250000 -0.000384490000 -0.003846150000 -0.019420430000  0.226044690000 -1.072547280000 -1.620135970000  1.316073140000  7.339258950000  3.558507590000 -2.730231720000
 -0.000009080000 -0.000042070000  0.000222690000  0.002037170000  0.041173640000  0.802541300000 -0.132397730000 -0.826576940000 -2.690113410000 -5.852062960000 -2.075456970000  4.157973490000
  0.000016280000  0.000017830000 -0.000091910000 -0.001033990000 -0.002270570000  0.235662630000  1.080740750000  1.194742920000  1.659530150000  2.819292640000  0.666037500000 -4.856856430000
 -0.000003360000 -0.000005370000  0.000028160000  0.000290300000  0.002310500000 -0.006034350000 -0.069092870000 -0.065709140000 -0.204946240000 -0.432001430000  0.050544920000  2.869455310000
    6
 -1.9837591000e3 -3.3504310000e2 -7.6488900000e1 -1.6010700000e1 -2.176000000000 -0.184500000000
* p-type functions
   22   11
    6873747.25000000
    1057919.64000000
     224119.96500000
      57590.48690000
      17230.95460000
       5880.06430000
       2242.72524000
        933.49088600
        414.23094800
        191.93652400
         91.62212740
         43.86114280
         21.54527450
         10.54691120
          5.01110350
          2.30220189
          1.00615809
          0.40246323
          0.16098529
          0.06439411
          0.02575764
          0.01030306
  0.000026660000 -0.000013220000  0.000006260000 -0.000002170000  0.000001740000 -0.000003100000  0.000004120000 -0.000004630000  0.000004730000 -0.000007570000  0.000016560000
  0.000089470000 -0.000044410000  0.000021050000 -0.000007290000  0.000005860000 -0.000010410000  0.000013820000 -0.000015700000  0.000016450000 -0.000025770000  0.000049790000
  0.000296340000 -0.000147360000  0.000069860000 -0.000024200000  0.000019480000 -0.000034650000  0.000046100000 -0.000050990000  0.000050500000 -0.000083120000  0.000210590000
  0.000967190000 -0.000482480000  0.000228990000 -0.000079350000  0.000063740000 -0.000113030000  0.000149680000 -0.000174510000  0.000192170000 -0.000289030000  0.000405280000
  0.003203830000 -0.001605800000  0.000762240000 -0.000264180000  0.000212880000 -0.000379610000  0.000506740000 -0.000540940000  0.000493150000 -0.000870160000  0.002934750000
  0.010592060000 -0.005354100000  0.002549860000 -0.000884170000  0.000709360000 -0.001255150000  0.001657150000 -0.002006600000  0.002365100000 -0.003383150000  0.002306370000
  0.033822420000 -0.017349060000  0.008273710000 -0.002870330000  0.002316670000 -0.004141540000  0.005548980000 -0.005708450000  0.004718360000 -0.009053690000  0.039232400000
  0.097757360000 -0.051622900000  0.024841490000 -0.008631380000  0.006920820000 -0.012227700000  0.016120640000 -0.020172900000  0.025097450000 -0.034731050000  0.005753380000
  0.230864740000 -0.127697330000  0.061929170000 -0.021557950000  0.017445560000 -0.031306060000  0.042201920000 -0.041573830000  0.030047920000 -0.065355240000  0.367356840000
  0.380986190000 -0.223893260000  0.110793470000 -0.038705300000  0.030965560000 -0.054430140000  0.071373390000 -0.098643790000  0.140204420000 -0.175718790000 -0.261159550000
  0.332930170000 -0.152412640000  0.067213200000 -0.022924330000  0.019039110000 -0.035636710000  0.050144470000 -0.009500350000 -0.091852600000  0.028879000000  1.556122990000
  0.100853750000  0.292512630000 -0.211348690000  0.079424820000 -0.067065910000  0.126528940000 -0.183082540000  0.101292100000  0.113760150000  0.173366040000 -5.571457320000
  0.002737070000  0.603001430000 -0.480316300000  0.184036680000 -0.151218100000  0.272249360000 -0.393724670000  0.785264730000 -1.499260740000  1.778633080000  8.549423040000
  0.001265680000  0.242494630000  0.053687590000 -0.048008930000  0.045490550000 -0.094030400000  0.237270680000 -1.126103740000  3.202306720000 -4.940412700000 -7.876252880000
 -0.000752740000  0.014059510000  0.718253810000 -0.377349660000  0.378397820000 -0.832898520000  1.487459870000 -0.696098960000 -3.178133150000  6.340686540000  5.332842420000
  0.000314270000  0.001873690000  0.377773370000 -0.199182310000  0.040452550000  0.379739940000 -2.334329970000  3.002027060000  1.659711590000 -5.587263010000 -3.059462160000
 -0.000158580000 -0.000627660000  0.020670590000  0.496964730000 -0.688043940000  1.230040750000  0.902643910000 -3.761069810000  0.013545480000  4.094504440000  1.601278260000
  0.000076340000  0.000320280000  0.004781630000  0.612746890000 -0.075191760000 -1.200889090000  1.128870940000  3.215491490000 -1.344851030000 -3.088201470000 -0.855168290000
 -0.000042210000 -0.000168480000 -0.002172120000  0.109165010000  0.499114170000 -0.335166870000 -1.961634110000 -1.951937310000  2.466327470000  2.685186880000  0.503121900000
  0.000022620000  0.000093050000  0.001210560000  0.007702420000  0.532864800000  0.830575320000  1.015832160000  0.264719430000 -3.093954370000 -2.294491540000 -0.248627960000
 -0.000010840000 -0.000044390000 -0.000595880000 -0.002055050000  0.061557740000  0.078220700000  0.133018710000  0.580590720000  2.359463330000  1.446347430000  0.005529460000
  0.000003440000  0.000014100000  0.000189920000  0.000839320000  0.000365500000  0.008725900000  0.019623530000 -0.084199570000 -0.539542030000 -0.322941700000  0.117135740000
    4
 -2.9785730000e2 -6.4767700000e1 -1.2041600000e1 -1.147300000000
* d-type functions
   15    8
       4432.76659000
       1855.93530000
        804.11562800
        356.71724800
        163.51061100
         77.74687850
         37.86892640
         18.81493640
          9.17736071
          4.38814536
          2.00478195
          0.75156290
          0.28409153
          0.08929497
          0.03571798
  0.000405290000 -0.000194660000  0.000059100000 -0.000082400000  0.000121960000 -0.000084730000  0.000001650000 -0.000101680000
  0.001321150000 -0.000624350000  0.000173620000 -0.000203210000  0.000234200000 -0.000549890000 -0.000532370000 -0.001264440000
  0.007000520000 -0.003384640000  0.001025410000 -0.001420460000  0.002082600000 -0.001525340000 -0.000084100000 -0.001956460000
  0.029790340000 -0.014344800000  0.004113410000 -0.005123710000  0.006532220000 -0.010564620000 -0.008255360000 -0.022203920000
  0.102851940000 -0.050847290000  0.015263300000 -0.020643040000  0.029432130000 -0.026306030000 -0.007749860000 -0.041372820000
  0.253332550000 -0.125565230000  0.036222420000 -0.045407410000  0.058471980000 -0.092143190000 -0.070350560000 -0.189508670000
  0.398079900000 -0.192081430000  0.058675130000 -0.083023070000  0.125876060000 -0.091714990000 -0.002962570000 -0.113819740000
  0.326068050000 -0.071161550000  0.011775250000 -0.007413750000  0.006491770000 -0.159063560000 -0.210961840000 -0.464731550000
  0.098390790000  0.312234500000 -0.102955270000  0.117527810000 -0.182761480000  0.663078940000  0.746183440000  2.601280640000
  0.005222660000  0.516959020000 -0.208429420000  0.369499610000 -0.720128870000  0.196843540000 -0.662741390000 -3.651184210000
  0.000820680000  0.292359230000  0.025690300000 -0.217010680000  1.207938670000 -1.471953340000  0.008576580000  2.670042900000
 -0.000187530000  0.040170880000  0.449854190000 -0.817371730000 -0.133120850000  1.765387390000  0.557361500000 -1.509030200000
  0.000108760000 -0.002578370000  0.481104890000  0.381797040000 -0.878203660000 -1.310962220000 -0.951217970000  0.924413100000
 -0.000038080000  0.001363560000  0.250892510000  0.578704320000  0.776895280000  0.382524430000  1.542385770000 -0.620669350000
  0.000016760000 -0.000511670000  0.032116380000  0.057477330000  0.062964280000  0.327707660000 -1.452727040000  0.366316940000
    2
 -4.9319800000e1 -6.449500000000
* f-type functions
   11    7
        191.93652400
         91.62212740
         43.86114280
         21.54527450
         10.54691120
          5.01110350
          2.30220189
          1.00615809
          0.40632415
          0.16252966
          0.06501186
  0.002822640000 -0.003044800000  0.003207320000 -0.003915410000  0.005878800000 -0.007474460000  0.002300340000
  0.010543340000 -0.011574450000  0.013752680000 -0.014368450000  0.012276830000 -0.020224170000  0.041186060000
  0.042277400000 -0.045865650000  0.048737400000 -0.058337000000  0.085603430000 -0.113667480000  0.050304670000
  0.115224580000 -0.127267330000  0.150406190000 -0.164419540000  0.162123500000 -0.261084740000  0.449123210000
  0.241287700000 -0.251183570000  0.253660620000 -0.302794010000  0.428738190000 -0.444053960000 -0.125885250000
  0.336417480000 -0.262989140000  0.179603330000  0.039798290000 -0.612322090000  1.524024380000 -0.942849200000
  0.330895880000  0.021454900000 -0.480199650000  0.828565670000 -0.379889870000 -1.506649670000  1.604647720000
  0.234063720000  0.447280660000 -0.395200920000 -0.571622440000  1.215797890000  0.668245320000 -1.708055450000
  0.105885400000  0.426669920000  0.474850340000 -0.413357370000 -1.090965960000  0.272236840000  1.668617840000
  0.016411080000  0.139265440000  0.409284660000  0.572502850000  0.216042910000 -0.934879090000 -1.535168390000
 -0.000204730000  0.019088080000  0.121713160000  0.322250290000  0.518300800000  0.858168160000  0.931969660000
    1
 -0.490400000000
* g-type functions
    4    4
          6.67011200
          2.66804500
          1.06721800
          0.42688700
  0.248959260000 -0.613486220000  0.750124300000 -0.813799030000
  0.427550610000 -0.308143900000 -0.586582540000  1.423929100000
  0.486364820000  0.500960550000 -0.396304350000 -1.415921770000
  0.153642510000  0.374735380000  0.869015350000  0.862600620000
    0
* h-type functions
    2    2
          3.20165400
          1.28066100
  0.521570650000 -1.045424330000
  0.625124120000  0.986999400000
    0

/Ho.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
HOLMIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Ho Holmium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Ho(4Iu,f11s2)   0.000  CASPT2  1/4                      *
*              Ho(6Lg,f10s2d)  0.000  CASPT2  1/4                      *
*              Ho+(5Iu,f10s1)  0.000  CASPT2  1/4                      *
*              Ho(4Iu,f10s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Ho,4Iu)     6Lg        IP(5Iu)         *
* MB: 6s5p3d1f          -12604.96859802    0.417       5.619	       *
* DZP:7s6p3d2f1g        -12605.68665305    1.412       5.839	       *
* TZP:8s7p4d3f2g1h      -12605.89516647    1.703       5.891	       *
* QZP:9s8p5d4f3g2h      -12605.95479159    1.640       5.968	       *
* large:12s11p8d7f4g2h  -12605.98244410    1.616       6.008	       *
* Primitive:            -12605.99191685    1.629       6.006	       *
* Expt (J averaged).                         ?         6.022	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    67.0   5
* s-type functions
   25   12
   49421634.70000000
   10063669.20000000
    2581201.03000000
     744311.31500000
     236206.87400000
      80936.08750000
      29599.30480000
      11422.60550000
       4603.66485000
       1925.97873000
        833.67956500
        369.54820700
        169.28336700
         80.46141580
         39.19965080
         19.48385840
          9.49990708
          4.53854094
          2.06972027
          0.77043704
          0.30817481
          0.12326992
          0.04930797
          0.01972318
          0.00788927
  0.000536930000 -0.000197260000  0.000092260000 -0.000044530000  0.000017190000 -0.000004920000  0.000012440000 -0.000023450000  0.000027490000 -0.000021320000  0.000025220000 -0.000053740000
  0.000948240000 -0.000348910000  0.000163230000 -0.000078790000  0.000030420000 -0.000008710000  0.000021990000 -0.000041450000  0.000048660000 -0.000037860000  0.000045010000 -0.000095540000
  0.002448880000 -0.000902990000  0.000422580000 -0.000203980000  0.000078770000 -0.000022560000  0.000056990000 -0.000107470000  0.000125920000 -0.000097460000  0.000114900000 -0.000245490000
  0.005172970000 -0.001915740000  0.000897100000 -0.000433170000  0.000167220000 -0.000047900000  0.000120840000 -0.000227720000  0.000267660000 -0.000208960000  0.000249760000 -0.000527920000
  0.011143210000 -0.004157190000  0.001949080000 -0.000941160000  0.000363510000 -0.000104130000  0.000263300000 -0.000496760000  0.000580740000 -0.000446530000  0.000520910000 -0.001122390000
  0.022991660000 -0.008684560000  0.004079280000 -0.001971440000  0.000760920000 -0.000217930000  0.000548980000 -0.001033710000  0.001220120000 -0.000963290000  0.001171450000 -0.002444920000
  0.047434980000 -0.018311900000  0.008632540000 -0.004172420000  0.001612710000 -0.000462060000  0.001171510000 -0.002213410000  0.002571390000 -0.001941410000  0.002196800000 -0.004845020000
  0.096331980000 -0.038598680000  0.018301000000 -0.008868020000  0.003421510000 -0.000979740000  0.002459690000 -0.004623100000  0.005510480000 -0.004461920000  0.005632230000 -0.011458980000
  0.187241470000 -0.080493460000  0.038622240000 -0.018731750000  0.007252560000 -0.002078840000  0.005299820000 -0.010042000000  0.011523830000 -0.008382600000  0.008868970000 -0.020587840000
  0.310012040000 -0.151966510000  0.074548230000 -0.036452340000  0.014061640000 -0.004025410000  0.010036720000 -0.018795890000  0.022890340000 -0.019508710000  0.026380460000 -0.051371590000
  0.343839850000 -0.211414270000  0.108291100000 -0.053204880000  0.020736390000 -0.005953070000  0.015473450000 -0.029612390000  0.032524020000 -0.020372040000  0.014950180000 -0.046468530000
  0.162120740000 -0.063154490000  0.029075430000 -0.014547430000  0.005285060000 -0.001484750000  0.002591260000 -0.003731270000  0.010929150000 -0.022466460000  0.052875970000 -0.071723700000
  0.010223270000  0.433941520000 -0.338648110000  0.186300980000 -0.072833600000  0.020851500000 -0.050048330000  0.092042280000 -0.128693530000  0.140149870000 -0.241325010000  0.413745560000
  0.003231590000  0.573685660000 -0.637092050000  0.375866600000 -0.154399990000  0.044701550000 -0.122983610000  0.242692040000 -0.244103480000  0.093112700000  0.070566580000  0.172622900000
 -0.002483100000  0.148762980000  0.089221480000 -0.071237220000  0.037235800000 -0.011347080000  0.048163910000 -0.109307620000  0.007000580000  0.239815520000 -0.739889860000  0.842491900000
  0.001623600000  0.005852440000  0.916205490000 -1.050759310000  0.478371560000 -0.139245430000  0.344184820000 -0.672029280000  1.248015820000 -1.632254020000  3.186499570000 -6.516391900000
 -0.001048490000 -0.001170020000  0.315386150000 -0.233890730000  0.122855410000 -0.038199240000  0.155182850000 -0.304398340000 -0.443573720000  1.684694820000 -4.790543100000 12.818505240000
  0.000629760000  0.000655600000  0.004749160000  1.080435080000 -0.825665030000  0.261059300000 -1.033912220000  2.476541640000 -3.084011290000  0.850521600000  3.217718780000 -1.3900439230e1
 -0.000230100000 -0.000443520000  0.003643160000  0.401274540000 -0.389622720000  0.126197760000  0.324214540000 -1.832158240000  4.912429600000 -3.309394740000 -0.167922380000 10.012055830000
  0.000053660000  0.000225950000 -0.001387740000 -0.002953330000  0.922100780000 -0.375545210000  1.049091030000 -1.364049770000 -3.714908950000  4.587832740000 -2.456351480000 -6.677686400000
 -0.000104270000 -0.000114210000  0.000525490000  0.007250720000  0.471748230000 -0.419947140000 -0.304245940000  2.887822530000  0.947956700000 -4.996823030000  4.655972020000  5.506392170000
  0.000044380000  0.000072840000 -0.000361960000 -0.003774680000 -0.018117630000  0.229899160000 -1.013947080000 -1.280427290000  1.993415040000  3.735438560000 -6.266893820000 -4.460300720000
 -0.000010710000 -0.000044040000  0.000220130000  0.001994860000  0.035679780000  0.789105650000 -0.282633840000 -0.895340610000 -2.553009870000 -0.987557470000  6.681107970000  3.363830400000
  0.000015470000  0.000017990000 -0.000084730000 -0.001009820000 -0.002682770000  0.233572900000  1.043013410000  0.927283280000  0.864393670000 -1.613495060000 -5.309815510000 -2.074315700000
 -0.000003100000 -0.000005550000  0.000027030000  0.000283620000  0.002427850000  0.009489940000  0.079898960000  0.122348880000  0.357311500000  1.610671080000  2.300912980000  0.746127980000
    6
 -2.0511570000e3 -3.4788550000e2 -7.9657500000e1 -1.6653200000e1 -2.239500000000 -0.187400000000
* p-type functions
   22   11
    7359797.53000000
    1139454.11000000
     241859.28500000
      62119.46750000
      18537.06320000
       6299.82009000
       2392.28381000
        991.75597800
        438.54455500
        202.56567200
         96.44810160
         46.13956530
         22.62311670
         11.06266240
          5.25030478
          2.40683469
          1.04810098
          0.41924039
          0.16769615
          0.06707846
          0.02683138
          0.01073255
  0.000027060000 -0.000013460000  0.000006390000 -0.000002200000  0.000001490000 -0.000002830000  0.000002690000 -0.000004410000  0.000004600000 -0.000007850000  0.000004190000
  0.000089880000 -0.000044760000  0.000021270000 -0.000007330000  0.000004960000 -0.000009410000  0.000008940000 -0.000014670000  0.000015540000 -0.000026750000  0.000013730000
  0.000295480000 -0.000147420000  0.000070060000 -0.000024150000  0.000016360000 -0.000031050000  0.000029580000 -0.000048410000  0.000049370000 -0.000083450000  0.000046760000
  0.000956070000 -0.000478470000  0.000227650000 -0.000078480000  0.000053090000 -0.000100530000  0.000095360000 -0.000156880000  0.000172180000 -0.000301690000  0.000143180000
  0.003142730000 -0.001580390000  0.000752070000 -0.000259300000  0.000175900000 -0.000334330000  0.000319540000 -0.000521190000  0.000504790000 -0.000828560000  0.000520360000
  0.010331230000 -0.005238440000  0.002501020000 -0.000862700000  0.000583040000 -0.001102270000  0.001042300000 -0.001722360000  0.001992110000 -0.003589170000  0.001524300000
  0.032904860000 -0.016930030000  0.008093900000 -0.002793310000  0.001897600000 -0.003613370000  0.003465440000 -0.005633800000  0.005154660000 -0.008167610000  0.005815730000
  0.095334360000 -0.050460550000  0.024340280000 -0.008412770000  0.005682890000 -0.010733040000  0.010127260000 -0.016815250000  0.020336310000 -0.037594190000  0.014671430000
  0.226918610000 -0.125772160000  0.061136390000 -0.021170420000  0.014415760000 -0.027525660000  0.026530180000 -0.043025160000  0.036770810000 -0.055951720000  0.046608290000
  0.379552170000 -0.223421670000  0.110818000000 -0.038509690000  0.025968870000 -0.048884700000  0.045805270000 -0.077185220000  0.105750980000 -0.205739900000  0.061299590000
  0.337939000000 -0.158582910000  0.070831190000 -0.024090920000  0.016756860000 -0.032915470000  0.033353300000 -0.049574830000 -0.012960460000  0.091353490000  0.072086820000
  0.104901360000  0.284092200000 -0.206670710000  0.077310850000 -0.054760930000  0.108651810000 -0.111186810000  0.175808500000 -0.034796830000 -0.032571870000 -0.321869700000
  0.003155130000  0.606127750000 -0.483805600000  0.184390400000 -0.127647530000  0.245475630000 -0.238138850000  0.467286990000 -0.943892830000  2.224163000000 -0.502947990000
  0.001265100000  0.247723850000  0.046308050000 -0.044593830000  0.035913470000 -0.078256120000  0.093503210000 -0.363628600000  1.518269510000 -5.379992230000  2.106526020000
 -0.000752620000  0.014610690000  0.718707080000 -0.375354690000  0.312058400000 -0.703465890000  0.841569800000 -1.507787780000  0.002524350000  6.335046750000 -3.055425150000
  0.000313970000  0.001936770000  0.381317020000 -0.199369510000  0.044097710000  0.216921980000 -0.818761730000  2.799047800000 -2.305847500000 -4.961504960000  3.018836410000
 -0.000158730000 -0.000640710000  0.020885120000  0.490456840000 -0.559710080000  1.131352720000 -0.542221430000 -1.835410720000  3.533956960000  2.965873930000 -2.584791130000
  0.000077000000  0.000331270000  0.004813060000  0.613193150000 -0.110734690000 -0.776591900000  1.381893940000 -0.172806620000 -3.716300560000 -1.440183820000  2.432985330000
 -0.000042590000 -0.000175150000 -0.002213290000  0.114581550000  0.382959180000 -0.545444320000 -0.630214920000  1.698227590000  3.197339180000  0.332759120000 -2.750574920000
  0.000022840000  0.000096660000  0.001236550000  0.007214510000  0.495850870000  0.356753130000 -0.850144840000 -1.800615770000 -1.845882940000  0.654146260000  3.209882650000
 -0.000010950000 -0.000046140000 -0.000608440000 -0.001684680000  0.225670810000  0.403269100000  0.763186790000  0.624721710000  0.284628190000 -1.219358650000 -3.138823030000
  0.000003470000  0.000014660000  0.000194070000  0.000739430000  0.067815390000  0.158269950000  0.339442130000  0.261905250000  0.351651720000  0.836152250000  1.742927200000
    4
 -3.0886280000e2 -6.7416200000e1 -1.2513400000e1 -1.173800000000
* d-type functions
   15    8
       4603.66485000
       1925.97873000
        833.67956500
        369.54820700
        169.28336700
         80.46141580
         39.19965080
         19.48385840
          9.49990708
          4.53854094
          2.06972027
          0.77043704
          0.28888120
          0.08985155
          0.03594062
  0.000410490000 -0.000198140000  0.000057460000 -0.000084290000  0.000121940000 -0.000084570000  0.000013250000 -0.000134800000
  0.001331460000 -0.000632360000  0.000167680000 -0.000210900000  0.000252340000 -0.000487990000  0.000620600000 -0.001140600000
  0.007042410000 -0.003422430000  0.000990440000 -0.001445290000  0.002074900000 -0.001498050000  0.000340790000 -0.002457250000
  0.029940470000 -0.014490840000  0.003964240000 -0.005264690000  0.006781930000 -0.009568620000  0.009961630000 -0.021015320000
  0.103429550000 -0.051405170000  0.014737600000 -0.021055370000  0.029562460000 -0.025171440000  0.012077530000 -0.046241310000
  0.254648140000 -0.126873750000  0.034918960000 -0.046633530000  0.060566040000 -0.083601340000  0.085294700000 -0.179733810000
  0.398992860000 -0.193381370000  0.056448230000 -0.084024840000  0.124740280000 -0.089355270000  0.018082510000 -0.145076600000
  0.324408730000 -0.068310400000  0.010080360000 -0.006832290000  0.010480060000 -0.132057370000  0.234323530000 -0.383718220000
  0.096800570000  0.317879430000 -0.099832280000  0.124606710000 -0.206872390000  0.587527560000 -0.848635810000  2.496028490000
  0.005157340000  0.516703760000 -0.199026410000  0.365498350000 -0.681126710000  0.200403670000  0.611818270000 -3.590334200000
  0.000919830000  0.287605810000  0.029817040000 -0.223173960000  1.184510960000 -1.333171070000  0.282577790000  2.663674270000
 -0.000168360000  0.038540180000  0.431221990000 -0.806327210000 -0.138168990000  1.506216570000 -0.942081040000 -1.522724080000
  0.000104390000 -0.002527260000  0.469855130000  0.334583030000 -0.839642590000 -0.971448160000  1.267643200000  0.933748410000
 -0.000037600000  0.001313540000  0.294994480000  0.585403880000  0.668190350000 -0.052235720000 -1.613053290000 -0.597558860000
  0.000016340000 -0.000500360000  0.026413490000  0.059458990000  0.156480410000  0.673268240000  1.326764860000  0.326474240000
    2
 -5.1469200000e1 -6.727200000000
* f-type functions
   11    7
        202.56567200
         96.44810160
         46.13956530
         22.62311670
         11.06266240
          5.25030478
          2.40683469
          1.04810098
          0.42059661
          0.16823864
          0.06729545
  0.002780260000 -0.003065780000  0.003297350000 -0.003958830000  0.005618810000 -0.006834330000  0.001731950000
  0.010483290000 -0.011743600000  0.013990750000 -0.014013150000  0.012159980000 -0.021898440000  0.043571770000
  0.042360590000 -0.046979770000  0.050909440000 -0.059777330000  0.083029360000 -0.106618220000  0.043875380000
  0.116220190000 -0.131111550000  0.156036730000 -0.164912580000  0.163362200000 -0.281131900000  0.481883020000
  0.242819000000 -0.258289780000  0.267427690000 -0.313536870000  0.419277990000 -0.399556640000 -0.192270960000
  0.337045980000 -0.263670740000  0.160147490000  0.095470440000 -0.637741130000  1.480482800000 -0.873019180000
  0.329731280000  0.033959320000 -0.516613380000  0.787540650000 -0.307505460000 -1.485498810000  1.560003930000
  0.233091150000  0.452412340000 -0.352715400000 -0.619837210000  1.146899160000  0.654993170000 -1.688610180000
  0.106736720000  0.419560850000  0.498303660000 -0.340644000000 -1.055144820000  0.294173440000  1.666467240000
  0.018169000000  0.129587740000  0.380152430000  0.554571830000  0.191405840000 -0.955764610000 -1.531222330000
  0.001044400000  0.016872720000  0.113088240000  0.336302160000  0.551019490000  0.854426960000  0.910527160000
    1
 -0.479800000000
* g-type functions
    4    4
          6.67011200
          2.66804500
          1.06721800
          0.42688700
  0.245475910000 -0.603357560000  0.766844450000 -0.806816060000
  0.423145560000 -0.320313140000 -0.593277350000  1.419779660000
  0.486392210000  0.482925420000 -0.399117110000 -1.421378190000
  0.165168530000  0.393306010000  0.853857040000  0.867328690000
    0
* h-type functions
    2    2
          3.20165400
          1.28066100
  0.513122510000 -1.049597020000
  0.633063660000  0.981926180000
    0

/Er.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
ERBIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Er Erbium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Er(3Hg,f12s2)   0.000  CASPT2  1/4                      *
*              Er(5Lu,f11s2d)  0.000  CASPT2  1/4                      *
*              Er+(4Hg,f12s1)  0.000  CASPT2  1/4                      *
*              Er(3Hg,f12s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Er,3Hg)     5Lu        IP(4Hg)         *
* MB: 6s5p3d1f          -13074.34525499    0.338       5.682	       *
* DZP:7s6p3d2f1g        -13075.17918688    1.709       5.921	       *
* TZP:8s7p4d3f2g1h      -13075.41452981    2.076       5.969	       *
* QZP:9s8p5d4f3g2h      -13075.48063599    2.029       6.049	       *
* large:12s11p8d7f4g2h  -13075.51057488    1.999       6.084	       *
* Primitive:            -13075.51320378    1.984       6.080	       *
* Expt (J averaged).                         ?         6.022	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    68.0   5
* s-type functions
   25   12
   49289000.00000000
   10149989.50000000
    2625820.85000000
     761777.63800000
     242801.04000000
      83441.91600000
      30574.25560000
      11810.96190000
       4761.32627000
       1991.26235000
        861.40310900
        381.59229700
        174.76145900
         83.05616990
         40.48194750
         20.13374380
          9.81397220
          4.68537972
          2.13329077
          0.78890272
          0.31556108
          0.12622443
          0.05048977
          0.02019591
          0.00807836
  0.000570940000 -0.000210660000  0.000098760000 -0.000047750000  0.000018330000 -0.000005170000  0.000013410000 -0.000025280000  0.000029860000 -0.000022970000  0.000026810000 -0.000056650000
  0.000987490000 -0.000364940000  0.000171130000 -0.000082750000  0.000031770000 -0.000008960000  0.000023230000 -0.000043780000  0.000051780000 -0.000039970000  0.000046850000 -0.000098590000
  0.002547630000 -0.000943510000  0.000442590000 -0.000214020000  0.000082180000 -0.000023190000  0.000060140000 -0.000113370000  0.000133800000 -0.000102700000  0.000119470000 -0.000253260000
  0.005334040000 -0.001984160000  0.000931370000 -0.000450500000  0.000172940000 -0.000048790000  0.000126390000 -0.000238130000  0.000282050000 -0.000218560000  0.000257380000 -0.000539160000
  0.011439890000 -0.004287060000  0.002014820000 -0.000974630000  0.000374340000 -0.000105620000  0.000274210000 -0.000517160000  0.000608830000 -0.000464000000  0.000534750000 -0.001144120000
  0.023459100000 -0.008901890000  0.004191550000 -0.002029260000  0.000778840000 -0.000219720000  0.000568330000 -0.001070020000  0.001273250000 -0.000998720000  0.001194240000 -0.002466880000
  0.048134970000 -0.018669690000  0.008823010000 -0.004272190000  0.001642240000 -0.000463470000  0.001206300000 -0.002277900000  0.002662900000 -0.001989360000  0.002231370000 -0.004897960000
  0.097168000000 -0.039120670000  0.018595080000 -0.009026410000  0.003463330000 -0.000976870000  0.002518140000 -0.004733610000  0.005694430000 -0.004591030000  0.005675080000 -0.011391790000
  0.187877610000 -0.081146540000  0.039035780000 -0.018967830000  0.007306060000 -0.002062750000  0.005396810000 -0.010216870000  0.011778670000 -0.008443440000  0.008914510000 -0.020704070000
  0.309813490000 -0.152454970000  0.074977080000 -0.036727170000  0.014092610000 -0.003973940000  0.010171020000 -0.019059850000  0.023485280000 -0.020020190000  0.026319560000 -0.050244940000
  0.342910230000 -0.210956610000  0.108297770000 -0.053311600000  0.020689590000 -0.005850320000  0.015593120000 -0.029783750000  0.032645230000 -0.019715100000  0.014821020000 -0.047412420000
  0.161560530000 -0.060533770000  0.027339930000 -0.013635490000  0.004868240000 -0.001345480000  0.002336880000 -0.003378680000  0.011515360000 -0.024433580000  0.052067540000 -0.064801100000
  0.010156060000  0.436778290000 -0.342817170000  0.189106900000 -0.073616170000  0.020762520000 -0.051152540000  0.094469090000 -0.135165280000  0.148926140000 -0.241783960000  0.397746970000
  0.003212230000  0.571668520000 -0.637700980000  0.377745600000 -0.154918860000  0.044172200000 -0.124411700000  0.244428280000 -0.241313470000  0.078194640000  0.070390350000  0.205307710000
 -0.002481700000  0.146357000000  0.100518990000 -0.081474140000  0.042159400000 -0.012573960000  0.052026320000 -0.114327420000 -0.003798760000  0.276806810000 -0.732903380000  0.734818400000
  0.001667600000  0.005769480000  0.917135010000 -1.059252820000  0.480378260000 -0.137740850000  0.350750960000 -0.690695350000  1.323209920000 -1.760497270000  3.212978600000 -6.289456970000
 -0.001032440000 -0.001245580000  0.308640730000 -0.210961030000  0.111712250000 -0.034240120000  0.141914970000 -0.264255280000 -0.591711910000  1.972100730000 -4.948076010000 12.541490560000
  0.000564180000  0.000711120000  0.004266300000  1.082928170000 -0.832558040000  0.258947250000 -1.044902480000  2.477568970000 -2.958828040000  0.462112660000  3.541914410000 -1.3684576930e1
 -0.000254620000 -0.000444730000  0.003337620000  0.390087370000 -0.367069160000  0.117193030000  0.363338990000 -1.905706200000  4.899353100000 -2.997919410000 -0.553455690000  9.895914740000
  0.000113520000  0.000211760000 -0.001112350000 -0.003452280000  0.926879880000 -0.372777340000  1.026585260000 -1.265483120000 -3.845551760000  4.487963330000 -2.068003130000 -6.675079080000
 -0.000068140000 -0.000127940000  0.000588380000  0.006907300000  0.458295420000 -0.409581160000 -0.319318570000  2.831371040000  1.154318670000 -5.150715570000  4.274390790000  5.598155980000
  0.000040130000  0.000076050000 -0.000346190000 -0.003666920000 -0.016250730000  0.227566450000 -0.991017280000 -1.277269270000  1.848448060000  4.096263250000 -5.969312970000 -4.588640990000
 -0.000022290000 -0.000042120000  0.000179640000  0.001966180000  0.032492130000  0.787157870000 -0.296205450000 -0.886377380000 -2.531444760000 -1.397677230000  6.541988530000  3.494289170000
  0.000010450000  0.000019920000 -0.000090710000 -0.000969130000 -0.002342920000  0.235237850000  1.048236320000  0.927977680000  0.936882280000 -1.324071510000 -5.333922140000 -2.175290330000
 -0.000003020000 -0.000005740000  0.000025430000  0.000275480000  0.002185040000  0.009186210000  0.078151580000  0.118866170000  0.295333640000  1.508823600000  2.363046080000  0.790110770000
    6
 -2.1198197000e3 -3.6092320000e2 -8.2789200000e1 -1.7198300000e1 -2.195400000000 -0.161300000000
* p-type functions
   22   11
    7808641.11000000
    1218475.47000000
     259441.14100000
      66665.61110000
      19857.30450000
       6725.19955000
       2543.77788000
       1050.67208000
        463.07104300
        213.26092100
        101.29469900
         48.42610720
         23.70378860
         11.57900330
          5.49016739
          2.51193194
          1.08996679
          0.43598671
          0.17439468
          0.06975787
          0.02790315
          0.01116126
  0.000027630000 -0.000013790000  0.000006560000 -0.000002250000  0.000001570000 -0.000002940000  0.000002780000 -0.000004530000  0.000004730000 -0.000007890000  0.000004540000
  0.000090700000 -0.000045310000  0.000021580000 -0.000007400000  0.000005160000 -0.000009650000  0.000009130000 -0.000014880000  0.000015790000 -0.000026550000  0.000014760000
  0.000295960000 -0.000148130000  0.000070560000 -0.000024200000  0.000016890000 -0.000031610000  0.000029970000 -0.000048700000  0.000049790000 -0.000082410000  0.000049480000
  0.000949300000 -0.000476580000  0.000227280000 -0.000077940000  0.000054320000 -0.000101480000  0.000095840000 -0.000156700000  0.000172060000 -0.000294060000  0.000152750000
  0.003096290000 -0.001562080000  0.000745090000 -0.000255580000  0.000178570000 -0.000334800000  0.000318340000 -0.000515160000  0.000500660000 -0.000806860000  0.000536060000
  0.010118350000 -0.005146160000  0.002462600000 -0.000845070000  0.000588290000 -0.001097500000  0.001033600000 -0.001698940000  0.001964970000 -0.003446960000  0.001624240000
  0.032128850000 -0.016580890000  0.007945230000 -0.002727970000  0.001908740000 -0.003585060000  0.003419700000 -0.005511020000  0.005056570000 -0.007883880000  0.005876720000
  0.093234710000 -0.049466140000  0.023913190000 -0.008222340000  0.005721210000 -0.010663070000  0.010023090000 -0.016566500000  0.020038350000 -0.036025060000  0.015757370000
  0.223428000000 -0.124099690000  0.060453620000 -0.020826430000  0.014606390000 -0.027506600000  0.026358970000 -0.042331690000  0.036290140000 -0.054526320000  0.046882340000
  0.378190210000 -0.222990170000  0.110837860000 -0.038315860000  0.026618650000 -0.049465030000  0.046225840000 -0.077690030000  0.106043050000 -0.199920410000  0.069995190000
  0.342317850000 -0.163944360000  0.073991240000 -0.025086350000  0.017950510000 -0.034678010000  0.034681890000 -0.050518820000 -0.011195340000  0.081485000000  0.066191190000
  0.108556560000  0.276800910000 -0.202718150000  0.075495980000 -0.055117910000  0.107772780000 -0.109295000000  0.168647680000 -0.027965990000 -0.036041570000 -0.297246130000
  0.003555760000  0.608837850000 -0.486905340000  0.184585090000 -0.131852180000  0.250683950000 -0.244011290000  0.480195710000 -0.960890500000  2.194642140000 -0.629631010000
  0.001257610000  0.252151310000  0.040435110000 -0.041853870000  0.035422220000 -0.077265100000  0.095638250000 -0.374865530000  1.537703840000 -5.262815830000  2.348238810000
 -0.000748670000  0.015049720000  0.719133580000 -0.373479610000  0.321147440000 -0.713084960000  0.848220070000 -1.486758030000 -0.027175210000  6.154010570000 -3.319537080000
  0.000312050000  0.001987400000  0.384045960000 -0.198841450000  0.040644390000  0.229562400000 -0.843295600000  2.769554820000 -2.259713520000 -4.777743020000  3.224856270000
 -0.000157940000 -0.000652670000  0.021051890000  0.484582010000 -0.569885480000  1.124621340000 -0.503562370000 -1.823910700000  3.495246520000  2.820305900000 -2.726446960000
  0.000077180000  0.000341660000  0.004827930000  0.612953330000 -0.101798140000 -0.780526680000  1.356879260000 -0.164740190000 -3.691615520000 -1.315872160000  2.532120700000
 -0.000042700000 -0.000181140000 -0.002240560000  0.119860180000  0.380231130000 -0.539200380000 -0.629082140000  1.684599710000  3.162262000000  0.192505320000 -2.809772340000
  0.000022930000  0.000099970000  0.001254720000  0.006934740000  0.491772950000  0.364165830000 -0.840631580000 -1.781321360000 -1.793056560000  0.812766870000  3.216810490000
 -0.000010990000 -0.000047740000 -0.000617570000 -0.001374500000  0.227136710000  0.398095620000  0.747131970000  0.599501310000  0.234854200000 -1.361505980000 -3.094476160000
  0.000003490000  0.000015180000  0.000197010000  0.000644840000  0.067674190000  0.158405470000  0.351838120000  0.279317100000  0.373639250000  0.906912780000  1.697784790000
    4
 -3.1997470000e2 -7.0005600000e1 -1.2882800000e1 -1.105900000000
* d-type functions
   15    8
       4761.32627000
       1991.26235000
        861.40310900
        381.59229700
        174.76145900
         83.05616990
         40.48194750
         20.13374380
          9.81397220
          4.68537972
          2.13329077
          0.78890272
          0.29335810
          0.09026527
          0.03610611
  0.000418530000 -0.000202870000  0.000057190000 -0.000086590000  0.000126690000 -0.000081320000  0.000015290000 -0.000158970000
  0.001348600000 -0.000643150000  0.000165560000 -0.000217990000  0.000280600000 -0.000537020000  0.000601880000 -0.001054320000
  0.007124270000 -0.003477150000  0.000978570000 -0.001474750000  0.002145240000 -0.001439610000  0.000361180000 -0.002813500000
  0.030222020000 -0.014689820000  0.003903100000 -0.005397570000  0.007289580000 -0.010214830000  0.009695150000 -0.020166010000
  0.104316870000 -0.052081540000  0.014518710000 -0.021465540000  0.030739600000 -0.024944760000  0.012034400000 -0.049571240000
  0.256393380000 -0.128293420000  0.034293210000 -0.047661230000  0.064771340000 -0.088788960000  0.082874640000 -0.172192260000
  0.399940660000 -0.194483910000  0.055236650000 -0.084877560000  0.127663570000 -0.084242320000  0.018353670000 -0.167150480000
  0.322231460000 -0.064738860000  0.008476330000 -0.005606370000  0.014628400000 -0.150034090000  0.222695370000 -0.318509820000
  0.094866040000  0.323927270000 -0.098707910000  0.130861290000 -0.241961100000  0.663808620000 -0.838178360000  2.402298790000
  0.004944490000  0.516102440000 -0.193576920000  0.362347040000 -0.659491430000  0.067804640000  0.658356130000 -3.527908010000
  0.000946630000  0.282521090000  0.035629890000 -0.234376070000  1.214161430000 -1.230322050000  0.182595580000  2.645309250000
 -0.000158830000  0.036930690000  0.422210780000 -0.793565990000 -0.189983810000  1.498087830000 -0.832560380000 -1.521410420000
  0.000101710000 -0.002440340000  0.462067260000  0.310099780000 -0.803804400000 -1.034767030000  1.183171250000  0.937060630000
 -0.000036920000  0.001262820000  0.309064410000  0.573996350000  0.652888320000  0.020069350000 -1.597605560000 -0.602351690000
  0.000016000000 -0.000484060000  0.042101530000  0.077002510000  0.133947510000  0.621212900000  1.348507240000  0.328348970000
    3
 -5.3546500000e1 -6.900400000000 -0.078200000000
* f-type functions
   11    7
        213.26092100
        101.29469900
         48.42610720
         23.70378860
         11.57900330
          5.49016739
          2.51193194
          1.08996679
          0.43487286
          0.17394914
          0.06957965
  0.002745210000 -0.003067850000  0.003363390000 -0.004043490000  0.005482190000 -0.006335750000  0.000970730000
  0.010439690000 -0.011835290000  0.014153140000 -0.013995800000  0.012271670000 -0.024608000000  0.045749930000
  0.042475290000 -0.047736220000  0.052681050000 -0.061835420000  0.082228570000 -0.102057580000  0.034739930000
  0.117239700000 -0.133955200000  0.160579270000 -0.168849010000  0.167585860000 -0.313036330000  0.511305790000
  0.244299320000 -0.263485420000  0.278154810000 -0.325828420000  0.412933050000 -0.347048630000 -0.290360440000
  0.337471980000 -0.263459150000  0.141974670000  0.145961040000 -0.679949600000  1.466780340000 -0.725774340000
  0.328539820000  0.043977440000 -0.538381220000  0.758084460000 -0.216227430000 -1.538309980000  1.434244340000
  0.232271660000  0.454216750000 -0.321616520000 -0.664625530000  1.078291590000  0.743044870000 -1.619413780000
  0.107713220000  0.413945100000  0.508102600000 -0.281138530000 -1.050998810000  0.208455250000  1.656326180000
  0.019834780000  0.125115790000  0.362924420000  0.546570270000  0.215859560000 -0.893910460000 -1.559744520000
  0.001921660000  0.016731530000  0.106586480000  0.328601310000  0.552822640000  0.825921720000  0.934812170000
    1
 -0.388200000000
* g-type functions
    4    4
          8.04917500
          3.21967000
          1.28786800
          0.51514700
  0.242387630000 -0.591823580000  0.777424060000 -0.806167550000
  0.419403160000 -0.331984990000 -0.586295080000  1.421108780000
  0.485192470000  0.462771450000 -0.415275940000 -1.423861230000
  0.176889500000  0.414356420000  0.845065800000  0.863818830000
    0
* h-type functions
    2    2
          3.86360400
          1.54544100
  0.513041660000 -1.049636290000
  0.633139390000  0.981877080000
    0

/Tm.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
THULIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Tm Thulium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Tm(2Fu,f13s2)   0.000  CASPT2  1/4                      *
*              Tm(4Kg,f12s2d)  0.000  CASPT2  1/4                      *
*              Tm+(3Fu,f13s1)  0.000  CASPT2  1/4                      *
*              Tm(2Fu,f13s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Tm,2Fu)      4Kg?       IP(3Fu)        *
* MB: 6s5p3d1f           -13554.83570968    1.589    	5.769          *
* DZP:7s6p3d2f1g         -13555.76470638    2.801    	6.006          *
* TZP:8s7p4d3f2g1h       -13556.02059478    3.258    	6.042          *
* QZP:9s8p5d4f3g2h       -13556.09364694    3.159    	6.125          *
* large:12s11p8d7f4g2h   -13556.12610205    3.110    	6.169          *
* Primitive:             -13556.12931585    3.004    	6.170          *
* Expt (J averaged).                         ?          6.184	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    69.0   5
* s-type functions
   25   12
   49835120.70000000
   10348915.30000000
    2694533.44000000
     785150.40200000
     250998.97100000
      86419.21880000
      31697.28610000
      12248.64460000
       4936.35856000
       2062.97658000
        891.61380900
        394.65993500
        180.64164100
         85.82060280
         41.83863980
         20.81637780
         10.14244640
          4.83822122
          2.19911651
          0.80795193
          0.32318077
          0.12927230
          0.05170892
          0.02068356
          0.00827342
  0.000601600000 -0.000222940000  0.000104760000 -0.000050740000  0.000019420000 -0.000005400000  0.000015040000 -0.000026540000  0.000032010000 -0.000024080000  0.000028390000 -0.000059430000
  0.001023070000 -0.000379750000  0.000178480000 -0.000086460000  0.000033100000 -0.000009210000  0.000025620000 -0.000045190000  0.000054580000 -0.000041210000  0.000048780000 -0.000101660000
  0.002636650000 -0.000980770000  0.000461120000 -0.000223390000  0.000085520000 -0.000023790000  0.000066250000 -0.000116910000  0.000140860000 -0.000105740000  0.000124310000 -0.000261040000
  0.005478880000 -0.002047080000  0.000963110000 -0.000466690000  0.000178630000 -0.000049700000  0.000138190000 -0.000243760000  0.000294830000 -0.000223470000  0.000265630000 -0.000550930000
  0.011704890000 -0.004406000000  0.002075500000 -0.001005810000  0.000385190000 -0.000107180000  0.000298680000 -0.000527260000  0.000633550000 -0.000472180000  0.000550470000 -0.001167120000
  0.023870650000 -0.009099300000  0.004294460000 -0.002082830000  0.000797050000 -0.000221730000  0.000615630000 -0.001085410000  0.001319360000 -0.001012320000  0.001219990000 -0.002493580000
  0.048732290000 -0.018988640000  0.008994880000 -0.004363470000  0.001672510000 -0.000465460000  0.001300520000 -0.002297920000  0.002740220000 -0.002001420000  0.002276990000 -0.004957930000
  0.097824530000 -0.039567940000  0.018852430000 -0.009167880000  0.003507110000 -0.000975500000  0.002698950000 -0.004753150000  0.005846050000 -0.004612140000  0.005728290000 -0.011358620000
  0.188234420000 -0.081658890000  0.039376940000 -0.019170000000  0.007363330000 -0.002050030000  0.005758560000 -0.010194500000  0.011972670000 -0.008381650000  0.009024580000 -0.020841700000
  0.309382650000 -0.152753360000  0.075298370000 -0.036950930000  0.014134510000 -0.003930480000  0.010795180000 -0.018969760000  0.023946820000 -0.019996460000  0.026277920000 -0.049359480000
  0.342226050000 -0.210501270000  0.108273800000 -0.053402170000  0.020672940000 -0.005764280000  0.016505680000 -0.029419250000  0.032662560000 -0.019100090000  0.015041150000 -0.048311840000
  0.161558730000 -0.058699200000  0.026054140000 -0.012951250000  0.004560030000 -0.001241190000  0.002197880000 -0.003123230000  0.012097340000 -0.024909730000  0.050914880000 -0.059162190000
  0.010233570000  0.438610290000 -0.345971240000  0.191345560000 -0.074227860000  0.020644930000 -0.054559500000  0.095027580000 -0.140511900000  0.151428860000 -0.240986060000  0.384555360000
  0.003201440000  0.570287700000 -0.638418600000  0.379578900000 -0.155464870000  0.043706430000 -0.132519630000  0.241681040000 -0.238178840000  0.069802100000  0.065576270000  0.233649000000
 -0.002479370000  0.144577740000  0.109793400000 -0.090237260000  0.046377000000 -0.013585080000  0.059098250000 -0.115913190000 -0.013938420000  0.289784700000 -0.718442710000  0.645923480000
  0.001665550000  0.005733560000  0.917819280000 -1.066611970000  0.481908540000 -0.136218570000  0.374404150000 -0.697453770000  1.387783410000 -1.805035450000  3.214111280000 -6.107051540000
 -0.001027760000 -0.001308370000  0.302918780000 -0.190576530000  0.101732520000 -0.030800560000  0.137924060000 -0.220757390000 -0.726368390000  2.116219510000 -5.017011990000 12.317024250000
  0.000559550000  0.000743630000  0.004058320000  1.084647390000 -0.837755170000  0.256467520000 -1.124703200000  2.432350660000 -2.826777340000  0.208344970000  3.691010460000 -1.3500221890e1
 -0.000251260000 -0.000454050000  0.003181570000  0.380031890000 -0.345861280000  0.108627460000  0.459829240000 -1.935087310000  4.852397270000 -2.742599010000 -0.728294250000  9.783548050000
  0.000111830000  0.000215570000 -0.001044590000 -0.003658630000  0.929011450000 -0.367177610000  1.021728980000 -1.169638740000 -3.919522340000  4.338924100000 -1.900328070000 -6.653765100000
 -0.000067590000 -0.000131060000  0.000552400000  0.006730550000  0.445563240000 -0.396697280000 -0.393454880000  2.768680170000  1.293057850000 -5.148669610000  4.120423070000  5.650581420000
  0.000039900000  0.000078060000 -0.000324870000 -0.003580850000 -0.013999950000  0.212551940000 -0.921643390000 -1.270517370000  1.747138790000  4.219926510000 -5.849003850000 -4.659983470000
 -0.000022180000 -0.000043310000  0.000172710000  0.001924770000  0.031436650000  0.781627690000 -0.323642760000 -0.917429800000 -2.501596150000 -1.555791880000  6.471655830000  3.558464810000
  0.000010400000  0.000020480000 -0.000084730000 -0.000947020000 -0.001021930000  0.248644650000  1.047424920000  0.971359450000  0.971842960000 -1.219624630000 -5.324356450000 -2.219655690000
 -0.000003000000 -0.000005900000  0.000024000000  0.000269100000  0.001957580000  0.008523060000  0.070328180000  0.110781810000  0.253915900000  1.478951180000  2.380729380000  0.808566560000
    6
 -2.1900629000e3 -3.7447130000e2 -8.6201600000e1 -1.7974900000e1 -2.375100000000 -0.193900000000
* p-type functions
   22   11
    8274208.59000000
    1299102.68000000
     277227.28200000
      71233.80730000
      21175.13860000
       7146.52948000
       2692.54654000
       1108.04228000
        486.76091900
        223.50564600
        105.89319800
         50.56877740
         24.70839550
         12.05255670
          5.70486154
          2.60296653
          1.12564523
          0.45025809
          0.18010323
          0.07204129
          0.02881651
          0.01152660
  0.000028240000 -0.000014140000  0.000006740000 -0.000002300000  0.000001620000 -0.000003060000  0.000002850000 -0.000004650000  0.000004850000 -0.000007860000  0.000004890000
  0.000091780000 -0.000045990000  0.000021950000 -0.000007480000  0.000005270000 -0.000009950000  0.000009250000 -0.000015140000  0.000016030000 -0.000026160000  0.000015830000
  0.000297530000 -0.000149380000  0.000071300000 -0.000024320000  0.000017150000 -0.000032390000  0.000030160000 -0.000049180000  0.000050250000 -0.000080940000  0.000052080000
  0.000946900000 -0.000476850000  0.000227870000 -0.000077720000  0.000054730000 -0.000103170000  0.000095760000 -0.000157330000  0.000172070000 -0.000284750000  0.000163310000
  0.003066740000 -0.001552070000  0.000741860000 -0.000253110000  0.000178690000 -0.000337960000  0.000315400000 -0.000511910000  0.000497940000 -0.000784180000  0.000547860000
  0.009967180000 -0.005084630000  0.002438140000 -0.000832120000  0.000585340000 -0.001101920000  0.001020390000 -0.001687030000  0.001941200000 -0.003287910000  0.001744840000
  0.031555300000 -0.016334310000  0.007843300000 -0.002678620000  0.001893860000 -0.003587810000  0.003357530000 -0.005421240000  0.004980630000 -0.007618630000  0.005862830000
  0.091664870000 -0.048754690000  0.023616050000 -0.008075630000  0.005677780000 -0.010679190000  0.009874250000 -0.016430410000  0.019763090000 -0.034239090000  0.017123560000
  0.220861160000 -0.122957370000  0.060015390000 -0.020565480000  0.014574840000 -0.027680930000  0.026008590000 -0.041800100000  0.035920390000 -0.053244630000  0.046204980000
  0.377379260000 -0.222919930000  0.111013810000 -0.038162820000  0.026790060000 -0.050258050000  0.046270980000 -0.078464120000  0.105999010000 -0.191614660000  0.081117100000
  0.345687350000 -0.167846410000  0.076284020000 -0.025767310000  0.018624710000 -0.036198260000  0.035174600000 -0.050544360000 -0.009709690000  0.069774620000  0.052814610000
  0.111090100000  0.272951410000 -0.201090450000  0.074561200000 -0.055044810000  0.108431530000 -0.107135780000  0.162753200000 -0.024181350000 -0.028262300000 -0.253927550000
  0.003817050000  0.611211380000 -0.489821940000  0.184584150000 -0.133325040000  0.256419180000 -0.247556520000  0.494995530000 -0.971802640000  2.124324940000 -0.789441420000
  0.001242200000  0.253823070000  0.040578220000 -0.041666690000  0.035957870000 -0.080560520000  0.102291720000 -0.400787360000  1.560719660000 -5.084391990000  2.626206320000
 -0.000738820000  0.015061390000  0.721147010000 -0.372817280000  0.324484320000 -0.725634810000  0.839729090000 -1.447504160000 -0.075352830000  5.924891380000 -3.603181900000
  0.000308020000  0.001994100000  0.382498210000 -0.194228650000  0.032837460000  0.253697990000 -0.854912150000  2.737932160000 -2.195974050000 -4.578714990000  3.427513330000
 -0.000156090000 -0.000655690000  0.020323970000  0.482092430000 -0.565704950000  1.114577020000 -0.468612100000 -1.822568180000  3.454400010000  2.681969000000 -2.845882880000
  0.000076740000  0.000346020000  0.004919390000  0.610189060000 -0.099907720000 -0.789509870000  1.328955450000 -0.151106600000 -3.684006050000 -1.206217110000  2.592959630000
 -0.000042530000 -0.000183850000 -0.002298210000  0.123373540000  0.372987450000 -0.529458630000 -0.622223240000  1.674253230000  3.164804340000  0.068593720000 -2.821017620000
  0.000022840000  0.000101460000  0.001288700000  0.006643440000  0.497357620000  0.367842250000 -0.838629620000 -1.771432470000 -1.792764850000  0.961480370000  3.182106660000
 -0.000010950000 -0.000048460000 -0.000634110000 -0.001095720000  0.225596260000  0.390604590000  0.743770250000  0.592057910000  0.234833450000 -1.506422720000 -3.031807300000
  0.000003470000  0.000015410000  0.000202290000  0.000558030000  0.067382280000  0.157343710000  0.359662900000  0.281943210000  0.370792600000  0.984992670000  1.653250830000
    4
 -3.3150170000e2 -7.2851100000e1 -1.3476000000e1 -1.232500000000
* d-type functions
   15    8
       4936.35856000
       2062.97658000
        891.61380900
        394.65993500
        180.64164100
         85.82060280
         41.83863980
         20.81637780
         10.14244640
          4.83822122
          2.19911651
          0.80795193
          0.29792870
          0.09064039
          0.03625615
  0.000424530000 -0.000206370000  0.000060180000 -0.000089570000  0.000128520000 -0.000080040000  0.000015090000 -0.000178000000
  0.001360810000 -0.000650860000  0.000173300000 -0.000221390000  0.000305410000 -0.000564340000  0.000629140000 -0.000966200000
  0.007177110000 -0.003513580000  0.001023030000 -0.001515560000  0.002167280000 -0.001410500000  0.000353390000 -0.003086880000
  0.030408120000 -0.014824990000  0.004074080000 -0.005492420000  0.007680130000 -0.010577660000  0.010096550000 -0.019179160000
  0.104978850000 -0.052581420000  0.015165850000 -0.022007150000  0.031305450000 -0.024870040000  0.012237910000 -0.051924430000
  0.257833270000 -0.129412650000  0.035776710000 -0.048492670000  0.068056060000 -0.091779170000  0.086182620000 -0.163784360000
  0.400884660000 -0.195370410000  0.057437210000 -0.086956420000  0.128232590000 -0.081565530000  0.017144810000 -0.185174650000
  0.320537640000 -0.061562640000  0.007690930000 -0.003319940000  0.020304510000 -0.159134500000  0.231899480000 -0.257379270000
  0.093150900000  0.329249580000 -0.104000950000  0.134925480000 -0.279662090000  0.713990530000 -0.904269270000  2.296557480000
  0.004582550000  0.515550460000 -0.200444520000  0.372719170000 -0.619954350000 -0.033463250000  0.807734760000 -3.445949650000
  0.000867700000  0.278084110000  0.044733040000 -0.273825350000  1.238499350000 -1.137223010000  0.010288340000  2.619932440000
 -0.000162510000  0.035554020000  0.447108810000 -0.780466830000 -0.288394390000  1.470701770000 -0.690549370000 -1.530450260000
  0.000101080000 -0.002349120000  0.464524980000  0.379135630000 -0.722826770000 -1.081214920000  1.081601100000  0.965442100000
 -0.000036130000  0.001221980000  0.280978580000  0.558093710000  0.670518530000  0.117446520000 -1.554019670000 -0.652866070000
  0.000015800000 -0.000472030000  0.029311650000  0.057076150000  0.116023110000  0.574372600000  1.356200810000  0.373290070000
    2
 -5.5864200000e1 -7.291400000000
* f-type functions
   11    7
        223.50564600
        105.89319800
         50.56877740
         24.70839550
         12.05255670
          5.70486154
          2.60296653
          1.12564523
          0.44696737
          0.17878694
          0.07151477
  0.002730150000 -0.003106830000  0.003402460000 -0.004111200000  0.005442080000 -0.005774230000  0.000525160000
  0.010474270000 -0.012082230000  0.014242140000 -0.014042690000  0.012695360000 -0.026830140000  0.047582260000
  0.042842740000 -0.049037320000  0.053991530000 -0.063607080000  0.082793020000 -0.096204590000  0.029945450000
  0.118799260000 -0.138208240000  0.163999810000 -0.172561780000  0.175162440000 -0.338556610000  0.536169820000
  0.246538930000 -0.270266580000  0.285497670000 -0.333392090000  0.409157130000 -0.285665180000 -0.368106850000
  0.338455100000 -0.262705390000  0.120855440000  0.191296930000 -0.730780750000  1.417906300000 -0.615724990000
  0.326982060000  0.058533150000 -0.557592030000  0.721780930000 -0.121612360000 -1.551928560000  1.342196310000
  0.230452430000  0.458372820000 -0.284401560000 -0.687287340000  1.015328980000  0.806505310000 -1.564123910000
  0.108180050000  0.404168200000  0.512285800000 -0.248234370000 -1.059136340000  0.136148090000  1.634854010000
  0.021171030000  0.118660610000  0.354375340000  0.558951880000  0.259289010000 -0.849894110000 -1.565392990000
  0.002460240000  0.016150480000  0.099376210000  0.308477770000  0.534009280000  0.822837960000  0.952454880000
    1
 -0.505300000000
* g-type functions
    4    4
          8.92083000
          3.56833200
          1.42733200
          0.57093310
  0.236183770000 -0.572231140000  0.779304030000 -0.820216440000
  0.414463220000 -0.352631120000 -0.549530700000  1.432232870000
  0.485308790000  0.436015870000 -0.461314890000 -1.418082880000
  0.191316500000  0.442536700000  0.846390060000  0.845272350000
    0
* h-type functions
    2    2
          4.28199800
          1.71279900
  0.502977720000 -1.054496030000
  0.642502660000  0.975775990000
    0

/Yb.ANO-rcc.Roos.25s22p15d11f4g2h.11s10p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
YTTERBIUM (25s,22p,15d,11f,4g,2h) -> [11s,10p,8d,7f,4g,2h]
************************************************************************
* Yb Ytterbium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s and 6p orbitals. 4f correlated in CASPT2             *
* Basic primitive: K. Faegri 23s19p14d7f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents 4/3 times f                             *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Yb(1S,s2p0)  0.000  CASPT2  1/4                         *
*              Yb(3P,s1p1)  0.000  CASPT2  1/4                         *
*              Yb+(2S,s1)   0.000  CASPT2  1/4                         *
*              Yb(1S,s2p0)  0.005  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 6s5p2d1f - 11s10p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Yb,1S)     3P      IP                   *
* MB: 6s5p2d1f        -14046.47157780	1.945	5.746		       *
* DZP:7s6p3d2f1g      -14047.45053168	2.268	5.911		       *
* TZP:8s7p4d3f2g      -14047.68607774	2.279	6.065		       *
* QZP:9s8p5d4f3g      -14047.76621198	2.337	6.139		       *
* large:11s10p8d7f4g  -14047.80501282	2.350	6.185		       *
* Primitive:          -14047.80959201	2.352	6.187		       *
* Expt (J averaged).                    2.34(a) 6.26                   *
* (a) Adding SO gives: 2.20(2.14), 2.27(2.23), 2,41(2,44) for J=0,1,2. *
************************************************************************
Options
OrbitalEnergies
EndOptions
    70.0   5
* s-type functions
   25   11
   49934253.30000000
   10471742.50000000
    2747395.91000000
     804886.20500000
     258307.40000000
      89168.35450000
      32759.59920000
      12669.46070000
       5106.32882000
       2132.99401000
        921.18866800
        407.44798700
        186.42545600
         88.54720690
         43.18022490
         21.49299470
         10.46787310
          4.98946975
          2.26419340
          0.82666601
          0.30220447
          0.09088060
          0.03314127
          0.01325651
          0.00530260
  0.000637550000 -0.000237310000  0.000111750000 -0.000054220000  0.000020660000 -0.000005150000  0.000007650000 -0.000029700000  0.000034850000 -0.000027100000  0.000060510000
  0.001063390000 -0.000396470000  0.000186750000 -0.000090620000  0.000034520000 -0.000008600000  0.000012780000 -0.000049610000  0.000058340000 -0.000045610000  0.000101450000
  0.002738610000 -0.001023230000  0.000482140000 -0.000233970000  0.000089140000 -0.000022220000  0.000033000000 -0.000128180000  0.000150250000 -0.000116420000  0.000260720000
  0.005642090000 -0.002117550000  0.000998450000 -0.000484650000  0.000184630000 -0.000046020000  0.000068340000 -0.000265230000  0.000312560000 -0.000245670000  0.000544040000
  0.012003740000 -0.004539060000  0.002142910000 -0.001040290000  0.000396460000 -0.000098840000  0.000146800000 -0.000570460000  0.000666110000 -0.000510660000  0.001153390000
  0.024334140000 -0.009319040000  0.004408000000 -0.002141580000  0.000815750000 -0.000203290000  0.000301890000 -0.001170610000  0.001388970000 -0.001111290000  0.002430060000
  0.049417350000 -0.019346610000  0.009185240000 -0.004463770000  0.001702330000 -0.000424510000  0.000630630000 -0.002454520000  0.002835150000 -0.002107660000  0.004864660000
  0.098621040000 -0.040081150000  0.019140900000 -0.009324120000  0.003551340000 -0.000884720000  0.001313740000 -0.005083250000  0.006129600000 -0.005105520000  0.010891770000
  0.188799620000 -0.082282560000  0.039770480000 -0.019397550000  0.007410700000 -0.001849110000  0.002747760000 -0.010732170000  0.012120950000 -0.008418410000  0.020317360000
  0.309108690000 -0.153180580000  0.075681240000 -0.037201370000  0.014175800000 -0.003529700000  0.005240660000 -0.020185030000  0.025217260000 -0.022750430000  0.046484130000
  0.341346980000 -0.209995000000  0.108217200000 -0.053477480000  0.020565770000 -0.005142590000  0.007649880000 -0.030264290000  0.031335290000 -0.015538590000  0.047214660000
  0.161148660000 -0.056218760000  0.024366370000 -0.012041550000  0.004288990000 -0.001030490000  0.001506830000 -0.004361300000  0.017395200000 -0.039017840000  0.053225930000
  0.010215900000  0.441184050000 -0.349847010000  0.193952300000 -0.075202240000  0.018704460000 -0.027802550000  0.104800190000 -0.159491230000  0.196959020000 -0.356631140000
  0.003192190000  0.568364880000 -0.638682360000  0.381245620000 -0.154703190000  0.039063090000 -0.058411690000  0.239823300000 -0.192602130000 -0.037621770000 -0.139298000000
 -0.002471140000  0.142318930000  0.120780100000 -0.100688980000  0.048944570000 -0.013043940000  0.019443480000 -0.092812250000 -0.153756950000  0.622609350000 -1.193768410000
  0.001651870000  0.005666150000  0.918083570000 -1.073131280000  0.486819720000 -0.122899290000  0.187596080000 -0.760075510000  1.647424320000 -2.580237680000  7.170481330000
 -0.001007190000 -0.001344030000  0.296334700000 -0.168746740000  0.081691770000 -0.023176600000  0.036348450000 -0.236581240000 -0.915732420000  3.290600580000 -1.3298091420e1
  0.000536350000  0.000736230000  0.004052430000  1.085631100000 -0.823947170000  0.227538390000 -0.396102960000  2.518181150000 -2.910804770000 -1.061862880000 13.611610170000
 -0.000228900000 -0.000429070000  0.002917430000  0.369628410000 -0.349285120000  0.097292350000 -0.048955600000 -1.844356450000  5.112710110000 -1.613583460000 -8.875257380000
  0.000086430000  0.000174670000 -0.000813150000 -0.002441210000  0.969566780000 -0.341854120000  0.586680190000 -1.333548660000 -4.260276290000  2.972011190000  4.656405450000
 -0.000039040000 -0.000076910000  0.000298780000  0.003892420000  0.435080100000 -0.399979940000  0.371819900000  2.672120430000  2.248305980000 -3.411662760000 -2.678596120000
  0.000019690000  0.000039610000 -0.000153580000 -0.001820690000 -0.037481160000  0.552377130000 -2.071131090000 -1.705296540000  0.113930780000  4.162066870000  1.763609330000
 -0.000013350000 -0.000026840000  0.000102840000  0.001232770000  0.027337630000  0.725778640000  1.269325540000  0.301343930000 -1.794363740000 -4.963658580000 -1.400395560000
  0.000007320000  0.000014750000 -0.000056530000 -0.000676490000 -0.014471670000 -0.039856970000  0.417170830000  0.393883410000  1.713655000000  3.380932240000  0.650676390000
 -0.000002230000 -0.000004500000  0.000017240000  0.000206650000  0.004429040000  0.021741200000 -0.031891530000 -0.048405870000 -0.346422700000 -0.669462290000 -0.005585110000
    6
 -2.2616106000e3 -3.8822760000e2 -8.9578700000e1 -1.8642500000e1 -2.434200000000 -0.195800000000
* p-type functions
   22   10
    8732312.70000000
    1381356.89000000
     295685.83700000
      76022.16740000
      22564.44560000
       7591.73895000
       2849.72037000
       1168.58733000
        511.74169500
        234.31615800
        110.75931600
         52.85007550
         25.78157340
         12.56163380
          5.93887444
          2.70390784
          1.16528187
          0.46027490
          0.16249325
          0.06499730
          0.02599892
          0.01039956
  0.000028930000 -0.000014520000  0.000006940000 -0.000002340000  0.000000540000 -0.000001280000  0.000003390000 -0.000004450000  0.000005780000 -0.000008080000
  0.000092980000 -0.000046730000  0.000022340000 -0.000007520000  0.000001730000 -0.000004130000  0.000010930000 -0.000014360000  0.000019000000 -0.000026050000
  0.000299390000 -0.000150760000  0.000072090000 -0.000024260000  0.000005580000 -0.000013340000  0.000035230000 -0.000046020000  0.000058610000 -0.000083810000
  0.000945160000 -0.000477380000  0.000228520000 -0.000076910000  0.000017660000 -0.000042250000  0.000111990000 -0.000147920000  0.000202590000 -0.000268930000
  0.003038800000 -0.001542570000  0.000738640000 -0.000248660000  0.000057200000 -0.000136860000  0.000360510000 -0.000467400000  0.000563420000 -0.000845480000
  0.009819670000 -0.005023820000  0.002413170000 -0.000812610000  0.000186510000 -0.000445990000  0.001185820000 -0.001580000000  0.002286380000 -0.002917140000
  0.030986050000 -0.016085880000  0.007737780000 -0.002607450000  0.000600310000 -0.001436560000  0.003774230000 -0.004852660000  0.005462180000 -0.008638950000
  0.090072960000 -0.048020460000  0.023298970000 -0.007860720000  0.001803280000 -0.004311460000  0.011495690000 -0.015448350000  0.023459730000 -0.029198560000
  0.218150150000 -0.121706240000  0.059503960000 -0.020118540000  0.004636840000 -0.011099650000  0.029084060000 -0.037065010000  0.038364840000 -0.064870510000
  0.376278230000 -0.222631280000  0.111039690000 -0.037659650000  0.008626750000 -0.020621820000  0.055440680000 -0.076304690000  0.130677040000 -0.152729430000
  0.349107340000 -0.171912920000  0.078683130000 -0.026257470000  0.006119340000 -0.014712850000  0.036585700000 -0.038283980000 -0.032616870000 -0.027855320000
  0.113965560000  0.267886310000 -0.198515670000  0.072652170000 -0.017028520000  0.040720710000 -0.100191220000  0.103968580000  0.076842800000  0.041161730000
  0.004149180000  0.613362150000 -0.492169430000  0.182902070000 -0.041859220000  0.101512010000 -0.301109300000  0.513029760000 -1.367284210000  2.300369770000
  0.001224020000  0.256533200000  0.037949220000 -0.039983230000  0.008605170000 -0.016562040000  0.069422590000 -0.290059660000  2.076340080000 -5.628355680000
 -0.000727330000  0.015376710000  0.721245610000 -0.366998270000  0.089672020000 -0.248987140000  0.872091090000 -1.458995910000 -0.269327240000  6.743671680000
  0.000295450000  0.002056170000  0.383390100000 -0.191133930000  0.041561720000 -0.061704450000 -0.378901330000  2.183586290000 -2.295969530000 -5.472924690000
 -0.000144140000 -0.000624790000  0.021071130000  0.468326160000 -0.120428200000  0.418066420000 -1.194107800000 -0.688431500000  3.362031120000  3.473928130000
  0.000064790000  0.000292110000  0.004300330000  0.627326910000 -0.228735270000  0.324936990000  1.014509010000 -1.128989800000 -2.971927280000 -1.865322880000
 -0.000032970000 -0.000149160000 -0.001779430000  0.131050040000  0.009962100000 -0.776014630000  0.641087160000  2.170113420000  2.301645350000  0.898902390000
  0.000019800000  0.000090640000  0.001118240000 -0.012805950000  0.623264460000 -0.612760690000 -1.470815390000 -1.986737210000 -1.451517490000 -0.192403280000
 -0.000009800000 -0.000044870000 -0.000564190000  0.006298180000  0.442788630000  0.986772250000  0.841661010000  0.780524980000  0.343433350000 -0.392254480000
  0.000003150000  0.000014410000  0.000182270000 -0.001896420000  0.029183480000  0.105116770000  0.096406590000  0.131613590000  0.210364980000  0.427170260000
    4
 -3.4313890000e2 -7.5636600000e1 -1.3953900000e1 -1.253400000000
* d-type functions
   15    8
       5106.32882000
       2132.99401000
        921.18866800
        407.44798700
        186.42545600
         88.54720690
         43.18022490
         21.49299470
         10.46787310
          4.98946975
          2.26419340
          0.82666601
          0.30220447
          0.09088060
          0.03635224
  0.000431760000 -0.000210760000  0.000109310000 -0.000057270000  0.000148220000 -0.000134270000  0.000148010000 -0.000415180000
  0.001375640000 -0.000660780000  0.000318090000 -0.000171200000  0.000484350000 -0.000552360000  0.000636180000  0.000239560000
  0.007245690000 -0.003562370000  0.001846780000 -0.000968410000  0.002512490000 -0.002291080000  0.002523330000 -0.006749550000
  0.030641070000 -0.015003800000  0.007419580000 -0.003960260000  0.010900690000 -0.011656690000  0.013301060000 -0.005889220000
  0.105728830000 -0.053194040000  0.027423580000 -0.014449330000  0.038037500000 -0.036123100000  0.040293730000 -0.084189920000
  0.259341310000 -0.130734130000  0.065016320000 -0.034710160000  0.095361500000 -0.101301030000  0.114651120000 -0.051138470000
  0.401627120000 -0.196364270000  0.102684200000 -0.053962340000  0.140730300000 -0.130203920000  0.153606390000 -0.470328190000
  0.318513530000 -0.058349140000  0.011338190000 -0.007277720000  0.034537980000 -0.071557790000  0.078038350000  0.534404240000
  0.091646550000  0.334115930000 -0.222781370000  0.140326780000 -0.518440720000  0.810888330000 -1.292556390000  1.033965170000
  0.004752200000  0.513954620000 -0.335776800000  0.161833650000 -0.230726550000 -0.391670880000  1.674856820000 -2.530001660000
  0.001073470000  0.274609560000  0.273123890000 -0.238698830000  0.939072670000 -0.747505850000 -0.697998990000  2.483053140000
 -0.000128560000  0.035052820000  0.639175390000 -0.285701720000 -0.123393780000  1.155434480000 -0.437878060000 -1.820775050000
  0.000095820000 -0.002327210000  0.261723420000  0.187659600000 -0.760075670000 -0.615349890000  1.058166770000  1.317056160000
 -0.000035920000  0.001170110000  0.071953550000  0.586369180000  0.212121240000 -0.562802270000 -1.401360200000 -0.960354780000
  0.000015000000 -0.000475010000  0.030828260000  0.371561850000  0.383948950000  0.819716360000  1.018648700000  0.558039850000
    2
 -5.8108400000e1 -7.564000000000
* f-type functions
   11    7
        234.31615800
        110.75931600
         52.85007550
         25.78157340
         12.56163380
          5.93887444
          2.70390784
          1.16528187
          0.46027490
          0.18410996
          0.07364398
  0.002689250000 -0.003320110000  0.004655380000 -0.005069000000  0.003881340000 -0.002191830000  0.003966900000
  0.010397470000 -0.012872150000  0.017594040000 -0.021903080000  0.029227090000 -0.051122220000  0.052501630000
  0.042765930000 -0.053055970000  0.074240640000 -0.081641750000  0.067460940000 -0.051785980000  0.078707920000
  0.119165350000 -0.149641830000  0.213256400000 -0.278606690000  0.370353240000 -0.649401750000  0.789108030000
  0.246565880000 -0.293226600000  0.397536240000 -0.359423120000  0.096601110000  0.557049470000 -1.424698220000
  0.337027190000 -0.264768400000 -0.064535980000  0.724840310000 -0.924665230000  0.557176700000  0.970420950000
  0.325009750000  0.098743670000 -0.664169950000  0.155559590000  0.743073500000 -1.336951330000 -0.045694390000
  0.232094250000  0.449540180000 -0.037154990000 -0.748057150000  0.143189810000  1.212298790000 -0.741848710000
  0.114179760000  0.383891200000  0.502696370000  0.141440220000 -0.765984640000 -0.463954010000  1.288750220000
  0.024816800000  0.107590490000  0.240489780000  0.505817400000  0.428995630000 -0.440377140000 -1.480536000000
  0.003080210000  0.012674820000  0.033948530000  0.170681150000  0.506167070000  0.748354840000  0.962051780000
    1
 -0.507300000000
* g-type functions
    4    4
          3.37988480
          1.45660230
          0.57534362
          0.23013740
  0.735821650000 -0.932614630000  0.594464650000 -0.312473150000
  0.249389520000  0.823627930000 -1.153920900000  0.908985370000
  0.231640240000  0.289004770000  0.699730590000 -1.423679180000
 -0.002657490000  0.194709950000  0.468345160000  1.186192610000
    0
* h-type functions
    2    2
          1.74792200
          0.69041200
  1.000000000000  0.000000000000
  0.000000000000  1.000000000000
    0

/Lu.ANO-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark, A.C. Borin. J. Phys. Chem. A 112 (2008) 11431-11435. doi:10.1021/jp803213j
LUTETIUM (25s,22p,15d,11f,4g,2h) -> [12s,11p,8d,7f,4g,2h]
************************************************************************
* Lu Lutetium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s, 6p 5d orbitals. 4f correlated in CASPT2             *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Lu(2Dg,ds2)    0.000  CASPT2  1/5                       *
*              Lu(2Pu,s2p)    0.000  CASPT2  1/5                       *
*              Lu(4Fu,dsp)    0.000  CASPT2  1/5                       *
*              Lu+(1sg,s2)    0.000  CASPT2  1/5                       *
*              Lu(2Dg,ds2)    0.010  CASPT2  1/5                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Lu,2Dg)   2Pu     4Fu   IP(1Sg)        *
* MB: 6s5p3d1f          -14549.60125396  0.554   1.876  4.762	       *
* DZP:7s6p3d2f1g        -14550.26677499  0.769   2.050  4.932	       *
* TZP:8s7p4d3f2g1h      -14550.39991436  0.952   2.112  5.176	       *
* QZP:9s8p5d4f3g2h      -14550.44913866  0.977   2.127  5.248	       *
* large:12s11p8d7f4g2h  -14550.46885049  0.982   2.132  5.278	       *
* Primitive:            -14550.47048932  0.984   2.134  5.281	       *
* Expt (J averaged).                     0.641   2.377  5.278          *
* Spin-orbit coupling is needed to obtain agreement with expt..        *
************************************************************************
Options
OrbitalEnergies
EndOptions
    71.0   5
* s-type functions
   25   12
   50315163.60000000
   10641810.10000000
    2810703.63000000
     827289.33400000
     266370.53700000
      92147.91420000
      33896.72310000
      13115.78600000
       5285.35528000
       2206.33627000
        952.02267900
        420.73427400
        192.40395900
         91.35523090
         44.55784090
         22.18571600
         10.80010080
          5.14340016
          2.33020702
          0.84556697
          0.33822678
          0.13529071
          0.05411628
          0.02164651
          0.00865860
  0.000673100000 -0.000251650000  0.000118750000 -0.000057780000  0.000022450000 -0.000006440000  0.000008770000 -0.000029370000  0.000025760000 -0.000040300000  0.000036730000 -0.000060700000
  0.001103000000 -0.000413070000  0.000194980000 -0.000094890000  0.000036870000 -0.000010580000  0.000014400000 -0.000048210000  0.000042280000 -0.000066390000  0.000060820000 -0.000099840000
  0.002838700000 -0.001065350000  0.000503050000 -0.000244820000  0.000095140000 -0.000027300000  0.000037180000 -0.000124490000  0.000109160000 -0.000170410000  0.000154780000 -0.000257040000
  0.005801380000 -0.002187130000  0.001033450000 -0.000503080000  0.000195440000 -0.000056090000  0.000076360000 -0.000255490000  0.000224130000 -0.000353170000  0.000325240000 -0.000530010000
  0.012294720000 -0.004670180000  0.002209530000 -0.001075710000  0.000418180000 -0.000120020000  0.000163490000 -0.000547670000  0.000480040000 -0.000744430000  0.000669250000 -0.001127240000
  0.024782430000 -0.009534500000  0.004519640000 -0.002202120000  0.000855280000 -0.000245450000  0.000334000000 -0.001116700000  0.000980320000 -0.001562780000  0.001464060000 -0.002333260000
  0.050073900000 -0.019695420000  0.009371290000 -0.004567400000  0.001777310000 -0.000510190000  0.000695420000 -0.002333030000  0.002042960000 -0.003108850000  0.002711640000 -0.004749900000
  0.099367660000 -0.040574920000  0.019419500000 -0.009487150000  0.003682870000 -0.001056790000  0.001436790000 -0.004795310000  0.004216890000 -0.006908060000  0.006726750000 -0.010220870000
  0.189289800000 -0.082867490000  0.040143150000 -0.019636850000  0.007659460000 -0.002199470000  0.003002420000 -0.010103290000  0.008830390000 -0.012913170000  0.010508480000 -0.020065150000
  0.308776790000 -0.153548640000  0.076026430000 -0.037479480000  0.014542830000 -0.004172560000  0.005662610000 -0.018830300000  0.016626980000 -0.028878270000  0.030317500000 -0.042107970000
  0.340541670000 -0.209472550000  0.108136510000 -0.053592180000  0.021089610000 -0.006063900000  0.008322190000 -0.028315500000  0.024573140000 -0.030543900000  0.016783550000 -0.050906070000
  0.160898700000 -0.053920310000  0.022764320000 -0.011208690000  0.003846030000 -0.001080840000  0.001299340000 -0.003159420000  0.003591700000 -0.028571160000  0.058107140000 -0.030498620000
  0.010231450000  0.443473630000 -0.353401090000  0.196684730000 -0.077279720000  0.022201790000 -0.029892330000  0.097919880000 -0.089017340000  0.206364020000 -0.282139800000  0.292202180000
  0.003189860000  0.566568570000 -0.638873780000  0.383115500000 -0.160121320000  0.046422030000 -0.064857380000  0.228791400000 -0.196590260000  0.146185750000  0.091969930000  0.339224300000
 -0.002478640000  0.140240790000  0.131221950000 -0.110433940000  0.057800340000 -0.017273240000  0.026351450000 -0.105002530000  0.072469840000  0.317836550000 -0.895294470000  0.383488990000
  0.001662580000  0.005643080000  0.918073580000 -1.081771970000  0.494651910000 -0.144891030000  0.200638100000 -0.721003000000  0.742574720000 -2.371163940000  4.001227030000 -5.402999070000
 -0.001018850000 -0.001438520000  0.290383520000 -0.147133100000  0.085342860000 -0.026431020000  0.039916250000 -0.119885320000 -0.060737210000  2.459790470000 -6.589950580000 11.300416720000
  0.000550890000  0.000800900000  0.003776330000  1.090848570000 -0.878937370000  0.279077160000 -0.461383440000  2.243309170000 -2.245182700000  1.230336320000  5.616924390000 -1.2651356540e1
 -0.000244990000 -0.000473770000  0.002844760000  0.357038330000 -0.302330490000  0.102845180000  0.010618200000 -1.760682560000  2.729736340000 -4.590741650000 -2.375673730000  9.353507010000
  0.000108640000  0.000225840000 -0.000925740000 -0.005103240000  0.991481110000 -0.433047570000  0.641541660000 -1.142738840000 -0.613546480000  5.895041280000 -0.506513460000 -6.608176430000
 -0.000066560000 -0.000136340000  0.000467430000  0.006173520000  0.386750610000 -0.437704640000  0.394568580000  2.194673890000 -2.206803260000 -5.616538060000  2.752471060000  5.881884350000
  0.000039460000  0.000082060000 -0.000278350000 -0.003424740000 -0.017343230000  0.446272270000 -1.653014160000 -0.273777290000  4.015376190000  3.379556030000 -4.700219350000 -5.110559990000
 -0.000021980000 -0.000045600000  0.000151110000  0.001911160000  0.014187280000  0.794604140000  0.122414200000 -1.400835240000 -3.220944970000 -0.672073150000  5.756358830000  4.242444600000
  0.000010310000  0.000021530000 -0.000071720000 -0.000889520000 -0.004625650000  0.077641550000  1.066204390000  0.787505980000  0.582505020000 -1.083627520000 -5.067240160000 -2.963638350000
 -0.000002980000 -0.000006210000  0.000020620000  0.000257410000  0.001351850000  0.003108410000  0.046003640000  0.298819580000  0.762187360000  0.947964930000  2.355752480000  1.208248240000
    6
 -2.3348840000e3 -4.0262470000e2 -9.3383000000e1 -1.9664600000e1 -2.698600000000 -0.225700000000
* p-type functions
   22   11
    9206720.28000000
    1466437.56000000
     314764.31600000
      80964.26030000
      23994.79600000
       8048.21054000
       3009.97919000
       1229.96307000
        536.92927300
        245.16436500
        115.62095300
         55.11789140
         26.84545200
         13.06410770
          6.16841114
          2.80208130
          1.20346956
          0.48138782
          0.19255512
          0.07702204
          0.03080881
          0.01232352
  0.000029650000 -0.000014930000  0.000007160000 -0.000002480000  0.000000640000 -0.000001690000  0.000003960000 -0.000004550000  0.000005010000 -0.000004400000  0.000008680000
  0.000094300000 -0.000047530000  0.000022810000 -0.000007910000  0.000002040000 -0.000005390000  0.000012620000 -0.000014510000  0.000016180000 -0.000014400000  0.000027750000
  0.000301730000 -0.000152380000  0.000073140000 -0.000025380000  0.000006550000 -0.000017300000  0.000040520000 -0.000046380000  0.000050450000 -0.000043540000  0.000088320000
  0.000945280000 -0.000478810000  0.000230080000 -0.000079840000  0.000020580000 -0.000054300000  0.000127180000 -0.000146810000  0.000167580000 -0.000153320000  0.000283400000
  0.003017950000 -0.001536500000  0.000738580000 -0.000256370000  0.000066170000 -0.000175110000  0.000410030000 -0.000466780000  0.000490190000 -0.000403280000  0.000876350000
  0.009698050000 -0.004975590000  0.002399110000 -0.000833050000  0.000214670000 -0.000565420000  0.001324740000 -0.001540250000  0.001826080000 -0.001744750000  0.003042250000
  0.030501460000 -0.015879300000  0.007667920000 -0.002664250000  0.000688060000 -0.001824000000  0.004271750000 -0.004832410000  0.004861530000 -0.003748070000  0.008884060000
  0.088696490000 -0.047397190000  0.023082780000 -0.008030650000  0.002068860000 -0.005442910000  0.012760550000 -0.014947910000  0.018342640000 -0.018189080000  0.030401350000
  0.215790050000 -0.120648250000  0.059209570000 -0.020641870000  0.005335700000 -0.014177310000  0.033232700000 -0.037377800000  0.035792820000 -0.025370630000  0.067490590000
  0.375331800000 -0.222427850000  0.111341860000 -0.038943350000  0.010024590000 -0.026295350000  0.061775440000 -0.073902680000  0.098965980000 -0.106481810000  0.160308430000
  0.352114770000 -0.175438410000  0.080938460000 -0.027864450000  0.007255080000 -0.019783020000  0.046212040000 -0.045552950000  0.004886680000  0.046967630000  0.034496320000
  0.116487540000  0.263880760000 -0.197109150000  0.074502120000 -0.019554520000  0.053722890000 -0.127235330000  0.129715750000 -0.031480850000 -0.095043450000 -0.165702210000
  0.004429070000  0.615364130000 -0.495800280000  0.190284600000 -0.049149480000  0.131125490000 -0.330007920000  0.485234180000 -0.902503430000  1.224978510000 -1.982157040000
  0.001210760000  0.258516390000  0.037274370000 -0.041535310000  0.010630810000 -0.027881160000  0.106853790000 -0.361791190000  1.297004520000 -2.393982860000  5.250713310000
 -0.000724660000  0.015430060000  0.726032340000 -0.383811120000  0.105293560000 -0.338981830000  0.981482760000 -1.317169430000  0.350065140000  1.983154630000 -6.573817050000
  0.000299320000  0.002062710000  0.381292710000 -0.194701550000  0.048071690000 -0.003181500000 -0.593248360000  2.285666670000 -2.484480620000 -0.471529390000  5.664893390000
 -0.000151730000 -0.000676760000  0.018093590000  0.513805040000 -0.156243570000  0.533058060000 -1.203248110000 -1.135119370000  3.307908620000 -0.916926950000 -4.068503720000
  0.000076820000  0.000348880000  0.004631290000  0.605736780000 -0.259342080000  0.246199540000  1.460245580000 -0.847961310000 -2.985384260000  1.897144430000  2.913066220000
 -0.000041980000 -0.000192220000 -0.002513980000  0.094483620000  0.073413740000 -0.850599860000  0.045958000000  2.145229860000  2.033076970000 -2.642480820000 -2.261743860000
  0.000022690000  0.000105030000  0.001366490000  0.008126860000  0.614338490000 -0.489780900000 -1.127603830000 -1.893107010000 -0.607224130000  3.091104210000  1.763701340000
 -0.000010880000 -0.000050280000 -0.000670120000 -0.003365240000  0.418973750000  0.931779950000  0.732121760000  0.561200280000 -0.717527720000 -2.946810590000 -1.245389790000
  0.000003450000  0.000015990000  0.000213680000  0.001112890000  0.040052770000  0.103088750000  0.117449350000  0.334308240000  0.903503510000  1.672979730000  0.575679440000
    4
 -3.5531090000e2 -7.8821800000e1 -1.4770200000e1 -1.440400000000
* d-type functions
   15    8
       5285.35528000
       2206.33627000
        952.02267900
        420.73427400
        192.40395900
         91.35523090
         44.55784090
         22.18571600
         10.80010080
          5.14340016
          2.33020702
          0.84556697
          0.30639930
          0.09104013
          0.03641605
  0.000438270000 -0.000215380000  0.000040570000 -0.000109840000  0.000105190000 -0.000138700000  0.000115710000 -0.000311930000
  0.001388830000 -0.000671490000  0.000118640000 -0.000300660000  0.000287950000 -0.000466370000  0.000660220000 -0.000453970000
  0.007304620000 -0.003615980000  0.000680860000 -0.001840510000  0.001761120000 -0.002331380000  0.001979580000 -0.005148790000
  0.030842710000 -0.015204120000  0.002747900000 -0.007123510000  0.006824590000 -0.010348340000  0.012851880000 -0.014216230000
  0.106404670000 -0.053910120000  0.010097990000 -0.027063540000  0.025914770000 -0.035378780000  0.033374270000 -0.072046170000
  0.260746600000 -0.132328970000  0.024034050000 -0.062468510000  0.059877180000 -0.090298520000  0.110686700000 -0.122738510000
  0.402442880000 -0.197933950000  0.037460740000 -0.102733850000  0.099905110000 -0.132905900000  0.112516420000 -0.325139470000
  0.316777510000 -0.055269790000  0.004108110000 -0.006121120000  0.012489610000 -0.055777960000  0.144653010000  0.149399690000
  0.090129850000  0.340690900000 -0.071733150000  0.209711080000 -0.274867220000  0.597317390000 -1.103572930000  1.717962560000
  0.004533940000  0.515833470000 -0.121559080000  0.365113760000 -0.312328240000  0.109860270000  0.982876440000 -3.099580580000
  0.001054380000  0.267126950000  0.019867300000 -0.336644120000  0.690728170000 -1.120449010000  0.192629330000  2.612496380000
 -0.000139950000  0.030826670000  0.259407270000 -0.727504450000  0.131046480000  0.936340510000 -1.116656550000 -1.624249900000
  0.000089400000 -0.002341570000  0.459239890000  0.109163090000 -0.768017090000 -0.061306090000  1.414622160000  1.016985600000
 -0.000035420000  0.001028740000  0.452930390000  0.450471910000  0.096485670000 -0.881980930000 -1.399118770000 -0.635640790000
  0.000014720000 -0.000417830000  0.097394890000  0.161919160000  0.687736560000  0.938481230000  0.896251530000  0.333686140000
    3
 -6.0732400000e1 -8.152300000000 -0.193200000000
* f-type functions
   11    7
        245.16436500
        115.62095300
         55.11789140
         26.84545200
         13.06410770
          6.16841114
          2.80208130
          1.20346956
          0.47293779
          0.18917511
          0.07567004
  0.002751380000 -0.003524270000  0.003058660000 -0.004103990000  0.005241220000 -0.003882140000  0.000712810000
  0.010718650000 -0.013794080000  0.011877260000 -0.015790810000  0.022411540000 -0.035086390000  0.056952160000
  0.044310530000 -0.057080510000  0.049451790000 -0.066157580000  0.085590700000 -0.072274610000  0.036346860000
  0.124038660000 -0.162128580000  0.144199190000 -0.196604130000  0.290484300000 -0.442598730000  0.712680280000
  0.255763650000 -0.313616200000  0.263481300000 -0.341646360000  0.338597980000  0.022048110000 -0.867311320000
  0.347111870000 -0.256934250000 -0.019913000000  0.243105010000 -0.908730680000  1.065885120000 -0.057412470000
  0.328207880000  0.172793920000 -0.464715050000  0.585900720000  0.175170680000 -1.348278470000  1.048325110000
  0.219154540000  0.500172350000 -0.080040020000 -0.411372940000  0.768429910000  0.683819530000 -1.535030630000
  0.086331370000  0.316850840000  0.357407920000 -0.431375910000 -0.727591090000  0.320420710000  1.655187370000
  0.008603290000  0.050894960000  0.387703450000  0.334289750000 -0.220969560000 -1.057055110000 -1.445032690000
  0.001410310000  0.014920940000  0.330840840000  0.511612680000  0.591092590000  0.818374460000  0.748981920000
    1
 -0.823200000000
* g-type functions
    4    4
         15.41735000
          6.16694000
          2.46677600
          0.98671000
  0.179978500000 -0.432920440000  0.735961770000 -0.949657360000
  0.427976170000 -0.473648550000 -0.249037890000  1.476441230000
  0.481787050000  0.325877200000 -0.734758070000 -1.330871840000
  0.229159090000  0.570935820000  0.877365370000  0.717668920000
    0
* h-type functions
    2    2
          7.40032800
          2.96013100
  0.518020810000 -1.047188130000
  0.628469040000  0.984873190000
    0

/Hf.ANO-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
HAFNIUM (24s,21p,15d,11f,4g,2h) -> [11s,10p,9d,8f,4g,2h]
************************************************************************
* Hf Hafnium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Hf(3F,d2s2)   0.000  CASPT2  1/5                        *
*              Hf(1D,d2s2)   0.000  CASPT2  1/5                        *
*              Hf(5F,d3s1)   0.000  CASPT2  1/5                        *
*              Hf+(2D,d1s2)  0.000  CASPT2  1/5                        *
*              Hf(3F,d2s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Hf,3F)        1D      5F      IP        *
* 6s5p3d1f		-15064.08333139    0.473   2.240   6.441++     *
* 7s6p4d2f1g		-15064.95026805    0.308   1.880   6.418       *
* 8s7p5d3f2g		-15065.15739499    0.164   1.706   6.555       *
* 9s8p6d4f3g		-15065.22636962    0.129   1.737   6.604       *
* 11s10p9d8f4g  	-15065.26296468    0.115   1.701   6.634       *
* Primitive		-15065.26294858    0.115   1.703   6.634       *
* Expt:(J-averaged)			   0.359   1.635   6.712       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using all states from d2s2, d3s1, and d4s0 we obtain (11s10p9d8f4g): *
*   3F2 d2s2  0.000(0.000)  Computed IP: 6.761 (6.825)  	       *
*   3F3 d2s2  0.337(0.292)  Computed EA: not computed		       *
*   3F4 d2s2  0.641(0.566)					       *
*   1D2 d2s2  0.735(0.699)					       *
*   3P0 d2s2  0.768(0.685)					       *
*   3P1 d2s2  0.912(0.815)					       *
*   3P2 d2s2  1.205(1.114)					       *
*   1G4 d2s2  1.395(1.306)					       *
*   5F1 d3s1  1.846(1.747)					       *
*   5F2 d3s1  1.940(1.828)					       *
*   5F3 d3s1  2.077(1.943)					       *
*   5F4 d3s1  2.234(2.079)					       *
*   5F5 d3s1  2.396(2.219)					       *
*   1S1 d2s2  2.414(2.520)					       *
*   5P1 d3s1  2.637(2.577)					       *
*   5P2 d3s1  2.650(2.592)					       *
*   5P3 d3s1  2.862(2.752) (Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
    72.0   5
* s-type functions
   24   11
   50339513.60000000
   10764857.60000000
    2868537.42000000
     849784.79500000
     274922.14500000
      95425.38280000
      35181.64270000
      13630.68790000
       5495.34444000
       2293.58756000
        989.20365200
        437.07462500
        199.82285600
         94.87460370
         46.29490750
         23.06713240
         11.24212960
          5.36589609
          2.44681576
          0.90338598
          0.32907855
          0.13163142
          0.05265256
          0.02106102
  0.000713740000 -0.000268030000  0.000126740000 -0.000061860000  0.000024490000 -0.000006870000  0.000006440000 -0.000016270000  0.000029640000 -0.000040920000  0.000074490000
  0.001143920000 -0.000430320000  0.000203530000 -0.000099350000  0.000039340000 -0.000011030000  0.000010340000 -0.000026120000  0.000047540000 -0.000065890000  0.000120640000
  0.002943610000 -0.001109670000  0.000525050000 -0.000256300000  0.000101490000 -0.000028460000  0.000026660000 -0.000067470000  0.000122950000 -0.000169280000  0.000307080000
  0.005956380000 -0.002255750000  0.001068060000 -0.000521510000  0.000206460000 -0.000057900000  0.000054260000 -0.000136980000  0.000249210000 -0.000346790000  0.000638400000
  0.012568260000 -0.004795800000  0.002273630000 -0.001110300000  0.000439810000 -0.000123330000  0.000115530000 -0.000292810000  0.000534190000 -0.000729930000  0.001310170000
  0.025165820000 -0.009726640000  0.004620280000 -0.002258010000  0.000893770000 -0.000250660000  0.000234970000 -0.000591560000  0.001074070000 -0.001514400000  0.002839670000
  0.050564870000 -0.019979770000  0.009526450000 -0.004657310000  0.001846480000 -0.000517800000  0.000484790000 -0.001234250000  0.002259140000 -0.003022440000  0.005254230000
  0.099725170000 -0.040905020000  0.019618580000 -0.009613560000  0.003803940000 -0.001066970000  0.001000890000 -0.002503350000  0.004523240000 -0.006579510000  0.012878870000
  0.189035890000 -0.083084760000  0.040331670000 -0.019790500000  0.007863430000 -0.002205180000  0.002062770000 -0.005300170000  0.009767110000 -0.012503140000  0.020182390000
  0.307550020000 -0.153315530000  0.076054430000 -0.037605500000  0.014878370000 -0.004174930000  0.003922350000 -0.009668380000  0.017278910000 -0.026927320000  0.057472050000
  0.339990200000 -0.208760440000  0.107907110000 -0.053642000000  0.021486690000 -0.006026530000  0.005618830000 -0.014932280000  0.028185730000 -0.030360240000  0.032471430000
  0.162210660000 -0.054280990000  0.022780420000 -0.011198810000  0.003980890000 -0.001122990000  0.001133180000 -0.000819500000 -0.001275620000 -0.022982450000  0.108631970000
  0.010749240000  0.441107320000 -0.352414690000  0.196799600000 -0.079020460000  0.022272730000 -0.021115790000  0.047806600000 -0.079818810000  0.182366210000 -0.541288070000
  0.003148790000  0.567112930000 -0.639621860000  0.385055620000 -0.163582530000  0.046152750000 -0.042748110000  0.123221770000 -0.244882000000  0.156711060000  0.191657240000
 -0.002460730000  0.141583650000  0.128717880000 -0.110151900000  0.057794360000 -0.016402310000  0.013891460000 -0.068418870000  0.161608810000  0.256033890000 -1.781364190000
  0.001657750000  0.005702350000  0.918024210000 -1.085003560000  0.508976780000 -0.147092070000  0.142352640000 -0.297458360000  0.494975340000 -1.885418330000  8.128694080000
 -0.001018810000 -0.001435340000  0.292092960000 -0.150079110000  0.084408210000 -0.023580480000  0.018014850000 -0.209116910000  0.631169060000  1.101887770000 -1.4307793330e1
  0.000551320000  0.000802390000  0.003951530000  1.092187410000 -0.895631860000  0.276614580000 -0.266473550000  1.107727480000 -3.096162860000  3.260603740000 14.189479310000
 -0.000242570000 -0.000468860000  0.002796240000  0.358086050000 -0.323383120000  0.115444340000 -0.119118110000 -0.357946280000  2.745280800000 -6.268070660000 -9.010292000000
  0.000097970000  0.000204390000 -0.000845820000 -0.003499930000  1.046562520000 -0.482886350000  0.628813720000 -1.281899330000  0.577229480000  6.437300510000  4.696015820000
 -0.000054520000 -0.000111830000  0.000374090000  0.004987790000  0.384959700000 -0.403111920000  0.019598570000  0.706214600000 -3.853558590000 -6.099824660000 -3.071689510000
  0.000032680000  0.000067970000 -0.000226270000 -0.002774560000 -0.054894510000  0.571443000000 -0.666328140000  2.256423480000  5.106460870000  4.856008880000  2.032891710000
 -0.000015740000 -0.000032810000  0.000107830000  0.001324510000  0.018556490000  0.690838060000 -0.913892710000 -3.591249790000 -3.746282130000 -2.717029340000 -1.031477750000
  0.000004580000  0.000009570000 -0.000031390000 -0.000386990000 -0.007141130000  0.074206110000  1.624701010000  1.811851200000  1.333716570000  0.836251650000  0.305128830000
    6
 -2.4096123000e3 -4.1736000000e2 -9.7285000000e1 -2.0711100000e1 -2.939300000000 -0.236800000000
* p-type functions
   21   10
   10108005.90000000
    1634084.94000000
     353306.15400000
      91160.27720000
      27003.24510000
       9026.00096000
       3359.50693000
       1366.68716000
        594.80542700
        271.24480600
        128.02223900
         61.40504380
         29.89906270
         14.64169850
          6.99392148
          3.23104427
          1.42060413
          0.57123859
          0.22849540
          0.09139816
          0.03655926
  0.000005880000 -0.000002970000  0.000001430000 -0.000002300000  0.000001020000 -0.000004020000  0.000004240000 -0.000004420000  0.000005860000 -0.000010470000
  0.000102800000 -0.000051950000  0.000025030000 -0.000008010000  0.000003430000 -0.000012480000  0.000012840000 -0.000014850000  0.000017440000 -0.000031570000
  0.000282350000 -0.000143000000  0.000068910000 -0.000024960000  0.000010750000 -0.000039600000  0.000041010000 -0.000046510000  0.000054110000 -0.000098070000
  0.000898110000 -0.000456070000  0.000220020000 -0.000077680000  0.000033400000 -0.000122710000  0.000126380000 -0.000144740000  0.000178000000 -0.000321360000
  0.002813110000 -0.001436000000  0.000692970000 -0.000245740000  0.000105800000 -0.000388980000  0.000403980000 -0.000457380000  0.000507460000 -0.000920150000
  0.008956110000 -0.004604430000  0.002228670000 -0.000790510000  0.000339800000 -0.001249070000  0.001281950000 -0.001476210000  0.001905590000 -0.003457820000
  0.027990670000 -0.014598540000  0.007075850000 -0.002508240000  0.001080580000 -0.003975360000  0.004147420000 -0.004672330000  0.004901660000 -0.008856540000
  0.081625390000 -0.043614440000  0.021312650000 -0.007578000000  0.003257150000 -0.011984490000  0.012269910000 -0.014221070000  0.019188800000 -0.035188400000
  0.201590880000 -0.112563560000  0.055408500000 -0.019694920000  0.008495320000 -0.031318470000  0.032884550000 -0.036878670000  0.036317760000 -0.065766800000
  0.363075230000 -0.214599650000  0.107720610000 -0.038541760000  0.016562970000 -0.061083600000  0.062160710000 -0.073280580000  0.109544760000 -0.203729170000
  0.365156640000 -0.194449590000  0.092597930000 -0.032536760000  0.014107670000 -0.051834160000  0.056727150000 -0.058859320000  0.009512560000 -0.003770860000
  0.137449810000  0.207567360000 -0.159270260000  0.061154470000 -0.027081470000  0.104509500000 -0.120997420000  0.126516360000 -0.003835700000  0.024881450000
  0.008015130000  0.613095780000 -0.492545110000  0.194406530000 -0.084934650000  0.335270460000 -0.363601560000  0.503098430000 -1.061526660000  2.541287970000
  0.001200430000  0.304565950000 -0.057337260000 -0.001890220000  0.002793510000 -0.064415030000  0.115690230000 -0.352784100000  1.571283520000 -6.152461790000
 -0.000754060000  0.023816770000  0.693280290000 -0.366927100000  0.176663600000 -0.832403010000  1.180300540000 -1.419998360000  0.091368280000  7.377604330000
  0.000319420000  0.002481680000  0.448403150000 -0.267113530000  0.096619210000  0.151874340000 -1.307066340000  2.715242950000 -2.463875380000 -6.037445260000
 -0.000164240000 -0.000798590000  0.034856170000  0.455764520000 -0.263775220000  1.327227900000 -0.293719320000 -2.048258850000  3.677623620000  3.931339060000
  0.000079830000  0.000404110000  0.003880500000  0.647058600000 -0.378495790000 -0.739443540000  1.657798260000  0.307680050000 -3.851816740000 -2.398294810000
 -0.000041010000 -0.000214550000 -0.001881330000  0.132115130000  0.245468700000 -0.775838560000 -1.440098510000  1.368672990000  3.518759170000  1.523735920000
  0.000019360000  0.000102310000  0.000913220000  0.006918200000  0.765903220000  0.569473890000 -0.111396530000 -2.149697610000 -2.558530650000 -0.862503740000
 -0.000006120000 -0.000032310000 -0.000298990000 -0.001298490000  0.165768990000  0.248015460000  0.837660770000  1.401712450000  1.117821470000  0.315458220000
    4
 -3.6771210000e2 -8.2076900000e1 -1.5600900000e1 -1.604400000000
* d-type functions
   15    9
       5495.34444000
       2293.58756000
        989.20365200
        437.07462500
        199.82285600
         94.87460370
         46.29490750
         23.06713240
         11.24212960
          5.36589609
          2.44681576
          0.90338598
          0.36135439
          0.14454176
          0.05781670
  0.000440870000 -0.000218240000  0.000046210000 -0.000085880000  0.000102280000 -0.000131630000  0.000094350000 -0.000292370000  0.001388300000
  0.001387470000 -0.000675920000  0.000135960000 -0.000225120000  0.000237250000 -0.000423870000  0.000752620000 -0.000818850000 -0.002242680000
  0.007276910000 -0.003628990000  0.000768560000 -0.001423630000  0.001696140000 -0.002177500000  0.001642480000 -0.004849410000  0.022548630000
  0.030677480000 -0.015236690000  0.003121840000 -0.005375320000  0.005923810000 -0.009443980000  0.013721520000 -0.019346120000 -0.002578880000
  0.105960660000 -0.054087270000  0.011415910000 -0.020808050000  0.024379240000 -0.032811880000  0.030155010000 -0.073240000000  0.269090150000
  0.260164950000 -0.133053830000  0.027393110000 -0.047360200000  0.052499270000 -0.083163640000  0.118805410000 -0.165847690000 -0.025697420000
  0.402347680000 -0.199417900000  0.042398750000 -0.080115940000  0.097925880000 -0.126590630000  0.088693070000 -0.282249290000  1.489146840000
  0.317217900000 -0.055762280000  0.005018190000 -0.002610840000 -0.002185060000 -0.047975860000  0.183511930000  0.081172440000 -3.984801180000
  0.090637970000  0.341970750000 -0.081997590000  0.139306410000 -0.171982870000  0.478300460000 -1.056722670000  1.886333560000  4.549798490000
  0.004576470000  0.516746200000 -0.136417790000  0.313610380000 -0.436806610000  0.346484740000  0.719550300000 -3.280672620000 -3.274462460000
  0.001085760000  0.263855330000  0.016114230000 -0.212095990000  0.604753770000 -1.323383030000  0.583167330000  2.742267120000  1.713574020000
 -0.000195440000  0.030277450000  0.301072620000 -0.673952600000  0.552044040000  0.952641370000 -1.588572880000 -1.851588000000 -0.824718030000
  0.000137740000 -0.003032460000  0.420763990000 -0.065289170000 -1.051454880000  0.204446390000  2.107492890000  1.393520060000  0.498247040000
 -0.000066400000  0.001506220000  0.358592400000  0.449765040000  0.054808850000 -1.160344160000 -1.916425140000 -0.885071900000 -0.268428870000
  0.000022180000 -0.000468190000  0.159685990000  0.384595840000  0.686572560000  0.932664180000  0.993311390000  0.369179960000  0.099683240000
    3
 -6.3409000000e1 -8.744800000000 -0.268800000000
* f-type functions
   11    8
        271.24480600
        128.02223900
         61.40504380
         29.89906270
         14.64169850
          6.99392148
          3.23104427
          1.42060413
          0.57123859
          0.22849544
          0.09139817
  0.002476890000 -0.002891290000  0.002537330000 -0.003396710000  0.004816200000 -0.005179040000  0.000484750000 -0.009428330000
  0.009553000000 -0.011173260000  0.010284010000 -0.014158980000  0.015516020000 -0.025564000000  0.053150900000 -0.066338350000
  0.040760550000 -0.047865190000  0.042232870000 -0.056224330000  0.077368460000 -0.089578740000  0.034787210000 -0.180475290000
  0.117044180000 -0.138963330000  0.128515830000 -0.180373560000  0.215336620000 -0.349330600000  0.654771080000 -1.246034080000
  0.247626930000 -0.280063760000  0.242071980000 -0.325135520000  0.424975960000 -0.274772880000 -0.545992170000  2.729153510000
  0.345760960000 -0.254744950000  0.109397710000  0.081045560000 -0.703842010000  1.377311440000 -0.555868050000 -2.811805440000
  0.332951550000  0.090725300000 -0.394638250000  0.745458500000 -0.284824000000 -1.434322110000  1.433055340000  2.085361260000
  0.221292300000  0.472820520000 -0.330124480000 -0.388815520000  1.139350050000  0.601023560000 -1.674130660000 -1.314059020000
  0.083860300000  0.382356310000  0.377185990000 -0.578959270000 -0.947081970000  0.361042820000  1.633865140000  0.811756290000
  0.008222000000  0.108343010000  0.493850020000  0.508569650000  0.019175150000 -1.010563430000 -1.457068640000 -0.518702000000
  0.001278190000  0.030195280000  0.201490530000  0.366475820000  0.552251520000  0.868354530000  0.853060590000  0.244068170000
    1
 -1.137500000000
* g-type functions
    4    4
          6.04864000
          2.41945600
          0.96778200
          0.28832100
  0.500908000000 -0.783343860000  0.633330400000 -0.615192280000
  0.446850540000  0.241380730000 -0.797142730000  1.266721600000
  0.300036240000  0.563350220000  0.117629180000 -1.256027130000
  0.032246550000  0.259695260000  0.789950280000  0.736971430000
    0
* h-type functions
    2    2
          1.20970000
          0.36040000
  0.962646770000 -0.437183370000
  0.100975530000  1.052436240000
    0

/Ta.ANO-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
TANTALUM (24s,21p,15d,11f,4g,2h) -> [11s,10p,9d,8f,4g,2h]
************************************************************************
* Ta Tantalum atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 4)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ta(4F,d3s2)   0.000  CASPT2  1/5                        *
*              Ta(2G,d3s2)   0.000  CASPT2  1/5                        *
*              Ta(6D,d4s1)   0.000  CASPT2  1/5                        *
*              Ta+(5F,d3s1)  0.000  CASPT2  1/5                        *
*              Ta(4F,d3s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Ta,4F)        2G      6D      IP        *
* 6s5p3d1f              -15589.96571876    0.982   1.572   7.217++     *
* 7s6p4d2f1g            -15590.78379555    0.848   1.217   7.308       *
* 8s7p5d3f2g            -15591.02411107    0.627   0.935   7.321       *
* 9s8p6d4f3g            -15591.09374379    0.904   0.982   7.493       *
* 11s10p9d8f4g          -15591.13198585    0.541   0.957   7.487       *
* Primitive             -15591.13352762    0.540   0.959   7.488       *
* Expt:(J-averaged)                        0.828   1.038   7.573       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d2 and sd3 states we obtain (largest basis set):  *
*   4F, J=3/2  0.000	    Computed IP: 7.599(7.550) 4F,J=3/2->5F,J=1 *
*   4F, J=5/2  0.273(0.249) Computed EA: not computed  	               *
*   4F, J=7/2  0.541(0.491)					       *
*   4P, J=3/2  0.682(0.752)					       *
*   4P, J=1/2  0.722(0.750)					       *
*   4F, J=9/2  0.746(0.697)					       *
*   2G, J=7/2  1.126(1.203)					       *
*   4P, J=5/2  1.175(1.147)					       *
*   2D, J=3/2  1.237(1.972)					       *
*   2P, J=1/2  1.301(1.462)					       *
*   6D, J=1/2  1.411(1.210)					       *
*   6D, J=3/2  1.441(1.237) (Experimental values within parenthesis)   *
*   6D, J=5/2  1.530(1.394)                                            *
* Electron affinity: 0.23 eV (expt. 0.32 eV)                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
    73.0   5
* s-type functions
   24   11
   50936810.30000000
   10997192.30000000
    2953334.52000000
     879849.80400000
     285821.33600000
      99487.62760000
      36745.87320000
      14250.42960000
       5746.56406000
       2397.73826000
       1033.60018000
        456.70611100
        208.70325500
         99.08190310
         48.36339180
         24.11208630
         11.77213220
          5.63413288
          2.58784040
          0.97690378
          0.36170110
          0.14468044
          0.05787217
          0.02314887
  0.000751150000 -0.000283340000  0.000134240000 -0.000065720000  0.000026460000 -0.000007490000  0.000013010000 -0.000029620000  0.000039990000 -0.000032620000  0.000077410000
  0.001179730000 -0.000445790000  0.000211270000 -0.000103430000  0.000041640000 -0.000011780000  0.000020470000 -0.000046560000  0.000062980000 -0.000051790000  0.000122730000
  0.003035390000 -0.001149420000  0.000544930000 -0.000266790000  0.000107420000 -0.000030400000  0.000052830000 -0.000120380000  0.000162320000 -0.000131730000  0.000312940000
  0.006084730000 -0.002314790000  0.001098190000 -0.000537800000  0.000216490000 -0.000061270000  0.000106400000 -0.000241810000  0.000327620000 -0.000271580000  0.000642500000
  0.012785770000 -0.004900790000  0.002328020000 -0.001140220000  0.000459240000 -0.000129970000  0.000225940000 -0.000515900000  0.000693320000 -0.000554100000  0.001320560000
  0.025436850000 -0.009875930000  0.004700570000 -0.002304020000  0.000927310000 -0.000262450000  0.000455440000 -0.001031560000  0.001405920000 -0.001195500000  0.002816830000
  0.050831010000 -0.020173470000  0.009638000000 -0.004725800000  0.001905000000 -0.000539140000  0.000938400000 -0.002154490000  0.002868810000 -0.002193830000  0.005269740000
  0.099648560000 -0.041046040000  0.019725230000 -0.009694340000  0.003900610000 -0.001104050000  0.001912620000 -0.004296840000  0.005940490000 -0.005353990000  0.012528020000
  0.188038630000 -0.082922280000  0.040329190000 -0.019847800000  0.008017810000 -0.002269390000  0.003960140000 -0.009195890000  0.012012500000 -0.008316850000  0.020316130000
  0.305539750000 -0.152520890000  0.075782090000 -0.037579110000  0.015120140000 -0.004281060000  0.007387670000 -0.016293120000  0.023278590000 -0.023608590000  0.054685870000
  0.339823680000 -0.207964800000  0.107590560000 -0.053633230000  0.021836330000 -0.006183180000  0.010893290000 -0.026351120000  0.032061970000 -0.013251200000  0.036060360000
  0.165094000000 -0.057168640000  0.024335400000 -0.012002380000  0.004393630000 -0.001244060000  0.001741100000  0.000400240000  0.009717660000 -0.045109230000  0.095081810000
  0.011763610000  0.434729330000 -0.347473400000  0.194628200000 -0.079527660000  0.022609770000 -0.038177210000  0.075090020000 -0.132222810000  0.215410560000 -0.495184260000
  0.003072750000  0.569820150000 -0.641107780000  0.386936950000 -0.167022950000  0.047619480000 -0.086062230000  0.228298030000 -0.232043130000 -0.082489690000  0.101364510000
 -0.002425700000  0.145789780000  0.115930520000 -0.101340020000  0.054584150000 -0.015757560000  0.034076230000 -0.144528620000 -0.024240720000  0.708648550000 -1.590778080000
  0.001650940000  0.005854690000  0.918305710000 -1.085254600000  0.518843960000 -0.151302470000  0.253272160000 -0.459491160000  1.214749640000 -2.698284130000  7.832458280000
 -0.001026760000 -0.001391100000  0.299529670000 -0.168745200000  0.095609650000 -0.027616450000  0.086358590000 -0.575501330000 -0.020361530000  3.367915830000 -1.4158758120e1
  0.000564170000  0.000800020000  0.004243960000  1.092075970000 -0.911962810000  0.286531490000 -0.625775710000  2.634503860000 -4.151309500000 -0.944434020000 14.506494320000
 -0.000253880000 -0.000481020000  0.002950620000  0.367301440000 -0.345958860000  0.123648120000 -0.082149410000 -1.851713370000  6.253094500000 -2.056124280000 -9.703458920000
  0.000104470000  0.000214100000 -0.000924750000 -0.002473830000  1.052425090000 -0.494756370000  1.167818210000 -1.470723510000 -4.988553670000  3.879659400000  5.495717820000
 -0.000057230000 -0.000115430000  0.000403350000  0.005235180000  0.394187710000 -0.388484260000 -0.162429040000  3.550776980000  2.703543410000 -5.493968470000 -3.986647060000
  0.000033580000  0.000068790000 -0.000239770000 -0.002736380000 -0.050091440000  0.526137380000 -1.777696510000 -2.544721060000  0.047055280000  6.448742700000  3.071113850000
 -0.000016040000 -0.000032850000  0.000112290000  0.001266870000  0.017779090000  0.704334170000  0.861461420000  0.120781410000 -1.771245920000 -5.372432910000 -1.923469920000
  0.000004660000  0.000009590000 -0.000032880000 -0.000376870000 -0.006620370000  0.094382890000  0.623574810000  0.691015120000  1.235183050000  2.369237690000  0.709719970000
    6
 -2.4858453000e3 -4.3246680000e2 -1.0130930000e2 -2.1803500000e1 -3.186600000000 -0.250500000000
* p-type functions
   21   10
   11023440.40000000
    1805703.15000000
     392942.47000000
     101669.31700000
      30104.08590000
      10030.84020000
       3716.60863000
       1505.40468000
        653.13868100
        297.41701400
        140.43099600
         67.66383930
         32.91882050
         16.20615170
          7.81287663
          3.65376495
          1.63341877
          0.65336750
          0.26134700
          0.10453880
          0.04181552
  0.000029280000 -0.000014820000  0.000007170000 -0.000002590000  0.000001170000 -0.000004060000  0.000004370000 -0.000004730000  0.000005820000 -0.000010590000
  0.000089610000 -0.000045410000  0.000021970000 -0.000007950000  0.000003590000 -0.000012460000  0.000013390000 -0.000014490000  0.000018080000 -0.000033080000
  0.000280470000 -0.000142410000  0.000068910000 -0.000024940000  0.000011260000 -0.000039060000  0.000042140000 -0.000045560000  0.000055080000 -0.000099760000
  0.000854580000 -0.000435090000  0.000210760000 -0.000076350000  0.000034460000 -0.000119630000  0.000128130000 -0.000138850000  0.000178230000 -0.000329990000
  0.002658310000 -0.001360450000  0.000659240000 -0.000238520000  0.000107720000 -0.000373690000  0.000405230000 -0.000437490000  0.000506330000 -0.000898110000
  0.008366720000 -0.004310780000  0.002094890000 -0.000759870000  0.000343000000 -0.001191320000  0.001268680000 -0.001378110000  0.001858100000 -0.003528990000
  0.026000400000 -0.013586210000  0.006611760000 -0.002392650000  0.001080960000 -0.003750990000  0.004095970000 -0.004415200000  0.004827930000 -0.008276280000
  0.075914400000 -0.040579130000  0.019900930000 -0.007237120000  0.003267590000 -0.011364050000  0.012044730000 -0.013125670000  0.018550680000 -0.036256440000
  0.189735550000 -0.105862770000  0.052291000000 -0.018966300000  0.008576550000 -0.029809720000  0.032844510000 -0.035380160000  0.036322930000 -0.060113050000
  0.351501270000 -0.207298650000  0.104353450000 -0.038215920000  0.017267420000 -0.060250690000  0.063185720000 -0.069457050000  0.108852590000 -0.223509660000
  0.374296910000 -0.207701690000  0.100948240000 -0.036202770000  0.016389280000 -0.056600840000  0.066155370000 -0.069394550000  0.024240190000  0.021060230000
  0.156643650000  0.160618770000 -0.128481010000  0.050123460000 -0.023217140000  0.084088760000 -0.107882040000  0.113030880000  0.011013350000 -0.141059430000
  0.012239240000  0.603393570000 -0.483108070000  0.196046750000 -0.090554680000  0.339007770000 -0.372627010000  0.470385360000 -1.058719910000  2.984847840000
  0.001066280000  0.344562310000 -0.133209600000  0.030722370000 -0.011499200000 -0.004951770000  0.012220090000 -0.157158860000  1.323665850000 -6.732266150000
 -0.000702710000  0.033719130000  0.654437370000 -0.348249110000  0.176846590000 -0.804864700000  1.304733220000 -1.670703420000  0.667034340000  7.837958230000
  0.000297870000  0.002732910000  0.503724010000 -0.326155970000  0.135565880000 -0.040573620000 -1.225990470000  2.775628550000 -3.128400110000 -6.256713990000
 -0.000156380000 -0.000809320000  0.053364420000  0.412971580000 -0.269138180000  1.413796810000 -0.513700240000 -1.852050030000  4.081080040000  3.905759930000
  0.000074500000  0.000407760000  0.003142360000  0.679862610000 -0.402281380000 -0.622864400000  1.786640360000  0.011263390000 -3.944013370000 -2.256019610000
 -0.000038000000 -0.000221860000 -0.001351050000  0.152318780000  0.230399370000 -0.881962140000 -1.422905550000  1.611705050000  3.463383980000  1.397630080000
  0.000017970000  0.000105380000  0.000677870000  0.007632380000  0.759302360000  0.583863160000 -0.164386090000 -2.297781260000 -2.455829080000 -0.775796310000
 -0.000005680000 -0.000033320000 -0.000225390000 -0.001453570000  0.186724850000  0.268919360000  0.841122490000  1.449554730000  1.054978530000  0.279406140000
    4
 -3.8037180000e2 -8.5425400000e1 -1.6467100000e1 -1.772100000000
* d-type functions
   15    9
       5746.56406000
       2397.73826000
       1033.60018000
        456.70611100
        208.70325500
         99.08190310
         48.36339180
         24.11208630
         11.77213220
          5.63413288
          2.58784040
          0.97690378
          0.39076151
          0.15630460
          0.06252184
  0.000438630000 -0.000218690000  0.000050890000 -0.000085470000  0.000110830000 -0.000144820000  0.000093420000 -0.000321810000  0.001347580000
  0.001371570000 -0.000673560000  0.000149970000 -0.000227500000  0.000257170000 -0.000501030000  0.000804970000 -0.000691980000 -0.002078440000
  0.007163930000 -0.003598680000  0.000837890000 -0.001404420000  0.001816060000 -0.002387330000  0.001592210000 -0.005280180000  0.021808150000
  0.030180270000 -0.015105970000  0.003418060000 -0.005365590000  0.006371500000 -0.010868850000  0.014452290000 -0.017956740000 -0.001275290000
  0.104562150000 -0.053763010000  0.012488590000 -0.020631580000  0.026197060000 -0.036511520000  0.030420350000 -0.077504790000  0.261862140000
  0.257987120000 -0.133006060000  0.030245260000 -0.047670010000  0.056959800000 -0.096416120000  0.125585050000 -0.155881740000 -0.011213280000
  0.401698500000 -0.200807080000  0.046901430000 -0.080029960000  0.106505600000 -0.140031310000  0.085799710000 -0.311327900000  1.462266890000
  0.319538680000 -0.059132980000  0.006485070000 -0.004611630000 -0.000819670000 -0.060025990000  0.185999460000  0.189136870000 -3.988538360000
  0.092609960000  0.339942980000 -0.091149360000  0.144006570000 -0.194397470000  0.596539980000 -1.181545790000  1.703319120000  4.642416020000
  0.004826340000  0.518183890000 -0.150014460000  0.307026390000 -0.465925390000  0.257342230000  1.109280310000 -3.182781750000 -3.427222420000
  0.001091040000  0.263796070000  0.015458590000 -0.207072330000  0.684497840000 -1.441306820000  0.092680440000  2.815581420000  1.848736380000
 -0.000210970000  0.029973970000  0.334174060000 -0.678190300000  0.504348410000  1.303513540000 -1.213985920000 -2.013560880000 -0.909878300000
  0.000137910000 -0.002658150000  0.448310890000 -0.017446160000 -1.112435990000 -0.266596620000  1.929377500000  1.596949410000  0.553820870000
 -0.000067410000  0.001334020000  0.328885850000  0.502602680000  0.220633490000 -0.782862650000 -1.977537720000 -1.099293210000 -0.309701730000
  0.000022330000 -0.000411870000  0.112290770000  0.350518830000  0.598755460000  0.798512300000  1.121791690000  0.496189400000  0.120651490000
    3
 -6.6164500000e1 -9.370700000000 -0.327300000000
* f-type functions
   11    8
        297.41701400
        140.43099600
         67.66383930
         32.91882050
         16.20615170
          7.81287663
          3.65376495
          1.63341877
          0.66702382
          0.26680953
          0.10672381
  0.002264310000 -0.002443440000  0.002474050000 -0.002999800000  0.004465460000 -0.005267940000  0.000363070000 -0.006736640000
  0.008643710000 -0.009267140000  0.009827060000 -0.012906460000  0.014422480000 -0.021525420000  0.052292340000 -0.071684820000
  0.037995290000 -0.041201350000  0.041990880000 -0.051027110000  0.073404110000 -0.090805930000  0.033555180000 -0.139233000000
  0.111459630000 -0.121583300000  0.128876640000 -0.169557740000  0.207184340000 -0.316802590000  0.662734310000 -1.355599870000
  0.240687930000 -0.254775070000  0.255968430000 -0.317264570000  0.442714720000 -0.362280760000 -0.456455020000  2.879016400000
  0.344873190000 -0.249016370000  0.153491670000  0.013983690000 -0.620897040000  1.424534650000 -0.760622690000 -2.955846200000
  0.337574430000  0.043039890000 -0.359147610000  0.767640130000 -0.458178170000 -1.360980960000  1.652840750000  2.186255410000
  0.223074450000  0.434281570000 -0.420923080000 -0.305397140000  1.247890170000  0.443756600000 -1.809436830000 -1.357738610000
  0.081036790000  0.424001410000  0.328210490000 -0.670130710000 -0.932815690000  0.506243930000  1.649202460000  0.807382650000
  0.007139790000  0.158917370000  0.520969130000  0.531408060000 -0.018954050000 -1.089792330000 -1.400953690000 -0.496658750000
  0.001118310000  0.041319030000  0.180540480000  0.360947120000  0.567923640000  0.906689980000  0.815257960000  0.232236340000
    1
 -1.474800000000
* g-type functions
    4    4
          5.95217300
          2.38086900
          0.95234700
          0.36016900
  0.555855610000 -0.730687790000  0.700646200000 -0.569958830000
  0.423650840000  0.263117890000 -0.874553320000  1.264191620000
  0.261324920000  0.513959400000  0.053008880000 -1.460673760000
  0.022465210000  0.323519840000  0.762751090000  0.925287900000
    0
* h-type functions
    2    2
          2.97600000
          1.19040000
  0.707715630000 -0.929562910000
  0.429701800000  1.086418420000
    0

/W.ANO-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
TUNGSTEN (24s,21p,15d,11f,4g,2h) -> [11s,10p,9d,8f,4g,2h]
************************************************************************
* W Tungsten atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              W(5D,d4s2)   0.000  CASPT2  1/6                         *
*              W(3P,d4s2)   0.000  CASPT2  1/6                         *
*              W(7S,d5s1)   0.000  CASPT2  1/6                         *
*              W+(6D,d4s1)  0.000  CASPT2  1/6                         *
*              W-(6S,d5s2)  0.000  CASPT2  1/6                         *
*              W(5D,d4s2)   0.010  CASPT2  1/6                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(W,5D)     3P     7S     IP     EA          *
* 6s5p3d1f        -16127.42614688   1.389  -0.003  7.635  -0.848 ++    *
* 7s6p4d2f1g      -16128.19459408   1.347  -0.285  7.542   0.739       *
* 8s7p5d3f2g      -16128.49466890   1.204  -0.402  7.656   1.166       *
* 9s8p6d4f3g      -16128.58059192   1.158  -0.341  7.747   1.252       *
* 11s10p9d8f4g    -16128.62391608   1.141  -0.317  7.764   1.305       *
* Primitive       -16128.62564911   1.141  -0.315  7.766   1.304       *
* Expt:(J-averaged)                 1.455  -0.187  7.825   1.368       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d4 and sd5 states we obtain (largest basis set):  *
*   5D, J=0  0.000	  Computed IP: 7.878(7.864) 5D,J=0->6D,J=1/2   *
*   5D, J=1  0.173(0.207) Computed EA: 0.939+(0.815)? (no SOC for W-)  *
*   7S, J=3  0.365(0.365)					       *
*   5D, J=2  0.406(0.412)					       *
*   5D, J=3  0.598(0.598)					       *
*   5D, J=4  0.785(0.771)					       *
*   3P, J=0  1.414(1.181)					       *
*   3P, J=1  1.566(1.649)					       *
*   3H, J=4  1.662(1.507)					       *
*   3G, J=3  1.693(1.655)					       *
*   3F, J=2  1.843(1.708)					       *
*   3H, J=5  1.859(1.868) (Experimental values within parenthesis)     *
*   3D, J=2  1.933(1.856)....etc.				       *
************************************************************************
Options
OrbitalEnergies
EndOptions
    74.0   5
* s-type functions
   24   11
   50741023.40000000
   10988523.90000000
    2957744.80000000
     882337.77400000
     286817.57400000
      99841.70670000
      36861.72660000
      14282.18320000
       5750.61566000
       2394.64054000
       1029.86445000
        453.27846400
        206.95524300
         98.12090670
         47.88277440
         23.88419880
         11.62341290
          5.55150980
          2.55815733
          0.98045408
          0.35419263
          0.14167705
          0.05667082
          0.02266833
  0.000799260000 -0.000302860000  0.000143770000 -0.000070620000  0.000028830000 -0.000008010000  0.000009070000 -0.000024060000  0.000033170000 -0.000043630000  0.000081260000
  0.001243760000 -0.000472140000  0.000224190000 -0.000110130000  0.000044960000 -0.000012490000  0.000014140000 -0.000037490000  0.000051680000 -0.000068310000  0.000127540000
  0.003197090000 -0.001216250000  0.000577730000 -0.000283810000  0.000115900000 -0.000032210000  0.000036450000 -0.000096760000  0.000133430000 -0.000174960000  0.000325400000
  0.006377770000 -0.002437700000  0.001158760000 -0.000569390000  0.000232440000 -0.000064600000  0.000073120000 -0.000193640000  0.000266920000 -0.000354510000  0.000663370000
  0.013367760000 -0.005148980000  0.002450790000 -0.001204470000  0.000492030000 -0.000136730000  0.000154760000 -0.000411450000  0.000567580000 -0.000737450000  0.001365850000
  0.026498310000 -0.010340750000  0.004931850000 -0.002425590000  0.000989980000 -0.000275140000  0.000311440000 -0.000822500000  0.001133170000 -0.001528810000  0.002883830000
  0.052771380000 -0.021063110000  0.010084570000 -0.004962130000  0.002029050000 -0.000563870000  0.000638210000 -0.001704410000  0.002353330000 -0.002980020000  0.005444750000
  0.103003410000 -0.042697010000  0.020565800000 -0.010141920000  0.004137470000 -0.001150110000  0.001301860000 -0.003415390000  0.004699770000 -0.006581570000  0.012668090000
  0.193189550000 -0.085881630000  0.041877740000 -0.020686580000  0.008479420000 -0.002356560000  0.002667260000 -0.007190660000  0.009947270000 -0.011917260000  0.021069720000
  0.310334550000 -0.156437030000  0.077973800000 -0.038802880000  0.015823850000 -0.004400550000  0.004981690000 -0.012871200000  0.017667290000 -0.026878270000  0.054034610000
  0.336792760000 -0.207891330000  0.107906810000 -0.054016150000  0.022345270000 -0.006211200000  0.007030500000 -0.019648910000  0.027367200000 -0.025821300000  0.037861410000
  0.155149520000 -0.038018620000  0.012294910000 -0.005643840000  0.001701760000 -0.000478320000  0.000543540000  0.001402530000 -0.002649530000 -0.026002090000  0.078985790000
  0.008823080000  0.463377000000 -0.377215370000  0.212705960000 -0.088048540000  0.024607700000 -0.027886680000  0.066184690000 -0.089908820000  0.204217850000 -0.488931380000
  0.003295720000  0.552887120000 -0.634035210000  0.387372650000 -0.170927730000  0.047838040000 -0.054234800000  0.165317470000 -0.232858150000  0.086936660000  0.057722730000
 -0.002567420000  0.124807250000  0.197227850000 -0.170442290000  0.089781480000 -0.025351510000  0.028550320000 -0.121437170000  0.160336730000  0.360079450000 -1.334617130000
  0.001728180000  0.005480900000  0.911117480000 -1.110067720000  0.538528180000 -0.154790660000  0.177412010000 -0.391698350000  0.610018420000 -2.225821110000  7.410416720000
 -0.001062890000 -0.001939560000  0.256057220000 -0.038013340000  0.028462340000 -0.006999750000  0.008842710000 -0.253448590000  0.403044930000  2.080289630000 -1.3921300780e1
  0.000586800000  0.001087430000  0.003522360000  1.094891690000 -0.978587430000  0.304584170000 -0.364588470000  1.680772740000 -3.362752860000  1.872216470000 14.607458770000
 -0.000267430000 -0.000604010000  0.001824500000  0.305125420000 -0.231108380000  0.084292510000 -0.091643890000 -0.931362270000  3.991890950000 -5.382837930000 -9.868000430000
  0.000108630000  0.000261640000 -0.000485440000 -0.002008050000  1.094915900000 -0.531957810000  0.781561670000 -1.585250490000 -1.359939930000  6.216804410000  5.342939840000
 -0.000057680000 -0.000137990000  0.000161220000  0.003457710000  0.322971920000 -0.310946350000  0.024687110000  2.310807210000 -2.000691440000 -6.425561910000 -3.509965970000
  0.000034400000  0.000083150000 -0.000095710000 -0.001757670000 -0.046467040000  0.579841790000 -1.202032400000 -0.028744150000  4.324429340000  5.787524570000  2.445368310000
 -0.000016520000 -0.000039890000  0.000042860000  0.000792090000  0.014221420000  0.595995450000 -0.172752180000 -2.075246810000 -4.079673270000 -3.698008160000 -1.320377240000
  0.000004810000  0.000011670000 -0.000012910000 -0.000238460000 -0.006024430000  0.139505910000  1.249011040000  1.425002140000  1.749310890000  1.288996620000  0.415030960000
    6
 -2.5636007000e3 -4.4794700000e2 -1.0545300000e2 -2.2937600000e1 -3.438700000000 -0.264100000000
* p-type functions
   21   10
   11792960.80000000
    1955356.93000000
     428089.00600000
     111068.89100000
      32887.89140000
      10932.40200000
       4035.62545000
       1628.52897000
        704.50786700
        320.27138700
        151.16503400
         72.99875530
         35.47923340
         17.52145580
          8.49427995
          4.00280181
          1.80801499
          0.72320599
          0.28928239
          0.11571296
          0.04628518
  0.000029600000 -0.000015020000  0.000007300000 -0.000002690000  0.000001140000 -0.000003800000  0.000004330000 -0.000005290000  0.000006160000 -0.000011130000
  0.000089120000 -0.000045280000  0.000022000000 -0.000008120000  0.000003450000 -0.000011470000  0.000013040000 -0.000015910000  0.000018830000 -0.000034320000
  0.000276560000 -0.000140800000  0.000068420000 -0.000025260000  0.000010720000 -0.000035630000  0.000040660000 -0.000049740000  0.000057000000 -0.000102010000
  0.000833360000 -0.000425380000  0.000206930000 -0.000076470000  0.000032440000 -0.000108010000  0.000122550000 -0.000149160000  0.000181610000 -0.000337220000
  0.002565220000 -0.001316190000  0.000640520000 -0.000236360000  0.000100280000 -0.000333270000  0.000381960000 -0.000469110000  0.000514520000 -0.000890790000
  0.008002970000 -0.004133070000  0.002016870000 -0.000746510000  0.000316700000 -0.001055810000  0.001192120000 -0.001444940000  0.001851130000 -0.003568640000
  0.024728060000 -0.012949050000  0.006328340000 -0.002335160000  0.000990990000 -0.003291890000  0.003795550000 -0.004686060000  0.004849770000 -0.007956360000
  0.072179000000 -0.038627540000  0.019017480000 -0.007058370000  0.002995550000 -0.010005390000  0.011250920000 -0.013591790000  0.018312930000 -0.036746430000
  0.181769020000 -0.101444990000  0.050302840000 -0.018599170000  0.007898640000 -0.026258720000  0.030513720000 -0.037927130000  0.036829200000 -0.056892900000
  0.343157710000 -0.202193170000  0.102118800000 -0.038182280000  0.016220780000 -0.054429110000  0.060682850000 -0.072862820000  0.109292930000 -0.234879560000
  0.379583400000 -0.215339000000  0.105980730000 -0.038769380000  0.016463360000 -0.054103460000  0.065884850000 -0.084830960000  0.035211200000  0.033724150000
  0.170293940000  0.130066330000 -0.108973010000  0.043266880000 -0.018771120000  0.064043920000 -0.086940770000  0.118933910000  0.018947710000 -0.240919260000
  0.015748800000  0.593475970000 -0.474836910000  0.197276990000 -0.085633800000  0.308808950000 -0.357039820000  0.471159390000 -1.060677490000  3.253246360000
  0.000917080000  0.370909540000 -0.179945940000  0.051946360000 -0.020289730000  0.029820090000 -0.041668180000  0.002529410000  1.160555080000 -7.081884330000
 -0.000628250000  0.041680800000  0.625382860000 -0.337380960000  0.159431390000 -0.689588980000  1.163069880000 -1.982175360000  1.063816040000  8.120355350000
  0.000263970000  0.002879410000  0.537680830000 -0.363990950000  0.151732270000 -0.200558040000 -0.723287160000  2.879421450000 -3.597002260000 -6.402472300000
 -0.000142600000 -0.000789140000  0.066793200000  0.391007770000 -0.241185080000  1.327677680000 -1.032135950000 -1.533331820000  4.379408780000  3.913034500000
  0.000067700000  0.000395580000  0.002712980000  0.697194120000 -0.407451980000 -0.340928100000  1.801294400000 -0.547630300000 -4.019299080000 -2.192430680000
 -0.000034120000 -0.000219950000 -0.000999920000  0.161872240000  0.200263120000 -0.995424450000 -0.895611700000  2.071965380000  3.405842150000  1.336655600000
  0.000016180000  0.000103860000  0.000521620000  0.008925840000  0.699485610000  0.372916570000 -0.738932790000 -2.393868300000 -2.332167250000 -0.734138420000
 -0.000005110000 -0.000032860000 -0.000176320000 -0.001645990000  0.279878280000  0.465718960000  1.043833480000  1.316659270000  0.960602710000  0.261494810000
    4
 -3.9328600000e2 -8.8864700000e1 -1.7368500000e1 -1.946700000000
* d-type functions
   15    9
       5750.61566000
       2394.64054000
       1029.86445000
        453.27846400
        206.95524300
         98.12090670
         47.88277440
         23.88419880
         11.62341290
          5.55150980
          2.55815733
          0.98045408
          0.39218163
          0.15687265
          0.06274906
  0.000471930000 -0.000237120000  0.000058430000 -0.000085240000  0.000121820000 -0.000142590000  0.000127290000 -0.000361840000  0.001253320000
  0.001473070000 -0.000729020000  0.000172600000 -0.000234090000  0.000299060000 -0.000474670000  0.000827630000 -0.000624880000 -0.001425150000
  0.007751140000 -0.003925060000  0.000967860000 -0.001409630000  0.002008920000 -0.002364010000  0.002160370000 -0.005957810000  0.020446220000
  0.032518370000 -0.016411680000  0.003943990000 -0.005479910000  0.007278650000 -0.010449800000  0.015608660000 -0.017849540000  0.006644250000
  0.111493540000 -0.057850280000  0.014247390000 -0.020544770000  0.028842570000 -0.035429070000  0.037327870000 -0.084710970000  0.251597610000
  0.269985320000 -0.140201830000  0.033844770000 -0.047163330000  0.062971820000 -0.090209540000  0.132973000000 -0.148975720000  0.043045970000
  0.406057050000 -0.202918150000  0.050170600000 -0.074446720000  0.109914960000 -0.129436760000  0.108708970000 -0.341680810000  1.297334880000
  0.305170790000 -0.037408400000  0.000596760000  0.003708370000 -0.011878660000 -0.025354970000  0.124135700000  0.352177480000 -3.818228820000
  0.081774940000  0.369787160000 -0.105668270000  0.152362090000 -0.234778240000  0.550706780000 -1.177812130000  1.453882530000  4.610530020000
  0.003437870000  0.513005310000 -0.157568250000  0.269899830000 -0.434980380000  0.164628010000  1.125750730000 -3.061728920000 -3.527250040000
  0.001052520000  0.234139220000  0.040432430000 -0.225942160000  0.759067520000 -1.263010710000  0.179042240000  2.877252810000  1.973971880000
 -0.000240080000  0.022721330000  0.377092330000 -0.626505050000  0.385552500000  1.094892360000 -1.361773520000 -2.115459710000 -0.993882240000
  0.000141380000 -0.001630580000  0.450531980000  0.011995680000 -0.980393290000  0.015803680000  1.990230660000  1.638842850000  0.597797730000
 -0.000069340000  0.000794570000  0.287634630000  0.491234930000  0.103393810000 -1.062129030000 -1.879791950000 -1.073282040000 -0.326644960000
  0.000023050000 -0.000249080000  0.092606290000  0.393181000000  0.647631460000  0.937671410000  0.986095620000  0.451297750000  0.122180310000
    3
 -6.8988200000e1 -1.0013000000e1 -0.381700000000
* f-type functions
   11    8
        320.27138700
        151.16503400
         72.99875530
         35.47923340
         17.52145580
          8.49427995
          4.00280181
          1.80801499
          0.74274557
          0.29709822
          0.11883929
  0.002143990000 -0.002069990000  0.002448510000 -0.002758930000  0.004052440000 -0.005231750000  0.001185950000 -0.004657290000
  0.008142380000 -0.007732980000  0.009530930000 -0.012113110000  0.013677810000 -0.016646290000  0.050174510000 -0.077415010000
  0.036554500000 -0.035415370000  0.042180150000 -0.048012070000  0.068146440000 -0.088892650000  0.046245470000 -0.109316010000
  0.108838500000 -0.105436190000  0.129728180000 -0.162634250000  0.198644570000 -0.263300610000  0.654365170000 -1.436780500000
  0.237908710000 -0.227109010000  0.266966170000 -0.309768960000  0.431877600000 -0.429037560000 -0.299538010000  2.987325900000
  0.346141480000 -0.232716760000  0.184443470000 -0.035729830000 -0.511760570000  1.329539530000 -1.083875370000 -3.048836290000
  0.340663060000  0.006885770000 -0.318946560000  0.763699050000 -0.603006480000 -1.043699040000  1.966799620000  2.234170470000
  0.221148170000  0.389027190000 -0.484924960000 -0.210511980000  1.273846640000  0.038258730000 -1.961085430000 -1.353558030000
  0.075415900000  0.457148410000  0.252831430000 -0.739360570000 -0.807084450000  0.840695320000  1.612884220000  0.765545720000
  0.005340040000  0.211811480000  0.533445970000  0.502792190000 -0.178821720000 -1.280577580000 -1.245410360000 -0.443134900000
  0.001097260000  0.057768170000  0.186197330000  0.386980740000  0.647282490000  0.963308330000  0.676529680000  0.196318430000
    1
 -1.831300000000
* g-type functions
    4    4
          6.60399100
          2.64159600
          1.05663800
          0.39823100
  0.557861290000 -0.668947320000  0.735472330000 -0.598956540000
  0.418768550000  0.175609170000 -0.861049230000  1.289170320000
  0.263938570000  0.537749860000 -0.023994190000 -1.448941040000
  0.027764990000  0.366643160000  0.759178180000  0.908271040000
    0
* h-type functions
    2    2
          3.30200000
          1.32070000
  0.649342520000 -0.971183750000
  0.495577590000  1.057944430000
    0

/Re.ANO-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
RHENIUM (24s,21p,15d,11f,4g,2h) -> [11s,10p,9d,8f,4g,2h]
************************************************************************
* Re Rhenium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Re(6S,d5s2)   0.000  CASPT2  1/5                        *
*              Re(4P,d5s2)   0.000  CASPT2  1/5                        *
*              Re(6D,d6s1)   0.000  CASPT2  1/5                        *
*              Re+(7S,d5s1)  0.000  CASPT2  1/5                        *
*              Re(6S,d5s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Re,6S)    4P     6D       IP     EA        *
* 6s5p3d1f         -16676.65392221   2.497  2.986   7.281  -4.262++    *
* 7s6p4d2f1g       -16677.41661820   2.408  2.412   7.450  -2.079      *
* 8s7p5d3f2g       -16677.74888557   2.242  2.007   7.594  -1.092      *
* 9s8p6d4f3g       -16677.83889022   2.203  1.939   7.689  -0.772      *
* 11s10p9d8f4g     -16677.88068207   2.193  1.923   7.720  -0.551      *
* Primitive        -16677.88243819   2.193  1.925   7.722     -	       *
* Expt:(J-averaged)                  1.603$ 1.759   7.834              *
* ++ With the small active space                                       *
* $ Large effects of SOC can be expected, but have not been studied.   *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d5 and sd6 states we obtain (largest basis set):  *
*   6S, J=5/2  0.000	    Computed IP: not affected by SOC           *
*   6D, J=9/2  1.629(1.457) Computed EA: -0.08 eV to Re-, d6s2 5D, J=4 *
*   6D, J=7/2  1.873(1.762)					       *
*   6D, J=5/2  2.063(1.955)					       *
*   6D, J=3/2  2.198(2.024)					       *
*   6D, J=1/2  2.280(2.137)(Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
    75.0   5
* s-type functions
   24   11
   51455622.00000000
   11324122.20000000
    3090072.89000000
     931506.23800000
     305268.26100000
     106911.17200000
      39649.41680000
      15411.25210000
       6218.63598000
       2593.20886000
       1116.58912000
        493.09479300
        225.14140400
        106.84938900
         52.18347970
         26.04776880
         12.75194960
          6.13114218
          2.85479515
          1.12469716
          0.42799375
          0.17119750
          0.06847900
          0.02739160
  0.000839280000 -0.000319470000  0.000151940000 -0.000074900000  0.000030950000 -0.000009030000  0.000015220000 -0.000033480000  0.000046910000 -0.000039200000  0.000088340000
  0.001264090000 -0.000482060000  0.000229330000 -0.000113060000  0.000046720000 -0.000013630000  0.000022980000 -0.000050470000  0.000070850000 -0.000059730000  0.000134160000
  0.003254410000 -0.001243650000  0.000591850000 -0.000291800000  0.000120600000 -0.000035180000  0.000059330000 -0.000130540000  0.000182680000 -0.000151870000  0.000343060000
  0.006396590000 -0.002455950000  0.001169630000 -0.000576810000  0.000238350000 -0.000069520000  0.000117210000 -0.000257200000  0.000361720000 -0.000307380000  0.000688010000
  0.013332750000 -0.005157730000  0.002459500000 -0.001213090000  0.000501540000 -0.000146300000  0.000246770000 -0.000544070000  0.000758810000 -0.000621070000  0.001412650000
  0.026179770000 -0.010259270000  0.004901930000 -0.002419630000  0.000999710000 -0.000291610000  0.000491440000 -0.001074830000  0.001520630000 -0.001325910000  0.002938970000
  0.051758430000 -0.020731100000  0.009942960000 -0.004909820000  0.002031590000 -0.000592650000  0.001000290000 -0.002217380000  0.003063760000 -0.002397390000  0.005553620000
  0.100253210000 -0.041667150000  0.020101620000 -0.009948930000  0.004109620000 -0.001198830000  0.002018590000 -0.004379290000  0.006286210000 -0.005816840000  0.012644640000
  0.187372020000 -0.083270620000  0.040652900000 -0.020149270000  0.008354820000 -0.002437690000  0.004120000000 -0.009237970000  0.012514420000 -0.008829080000  0.021321200000
  0.302899940000 -0.151898490000  0.075728470000 -0.037814140000  0.015621730000 -0.004558100000  0.007659880000 -0.016311310000  0.024217990000 -0.025314890000  0.053190400000
  0.338714740000 -0.206448960000  0.107030840000 -0.053719560000  0.022445190000 -0.006553370000  0.011132600000 -0.026027510000  0.032728360000 -0.013191190000  0.041518240000
  0.168145030000 -0.058399100000  0.024667050000 -0.012175010000  0.004594790000 -0.001333540000  0.002024860000 -0.000073010000  0.011025150000 -0.050064520000  0.080377740000
  0.013042760000  0.428957710000 -0.344322760000  0.194383800000 -0.081664410000  0.023918770000 -0.039772710000  0.075495910000 -0.138605160000  0.234735660000 -0.456941110000
  0.002968660000  0.571269220000 -0.642297510000  0.390729530000 -0.173198830000  0.050978220000 -0.087885700000  0.226047080000 -0.234360310000 -0.105677230000 -0.010274360000
 -0.002380260000  0.149226680000  0.108257590000 -0.098137390000  0.054638910000 -0.016421100000  0.031056790000 -0.135892230000 -0.052231270000  0.816416090000 -1.366290170000
  0.001647430000  0.006037740000  0.917774620000 -1.092498140000  0.539211670000 -0.162165290000  0.271016220000 -0.477713310000  1.329628560000 -3.066696930000  7.639063150000
 -0.001045390000 -0.001415430000  0.304586050000 -0.178821120000  0.103844190000 -0.031660210000  0.076602250000 -0.560460910000 -0.100585280000  4.007254810000 -1.4341933480e1
  0.000591620000  0.000853110000  0.004575310000  1.096335530000 -0.953809950000  0.313008220000 -0.624313360000  2.648004220000 -4.386534420000 -1.548942910000 15.294751150000
 -0.000278480000 -0.000529530000  0.003006100000  0.372079310000 -0.366115100000  0.134254220000 -0.153548420000 -1.818120070000  6.825105420000 -1.862360380000 -1.0799256790e1
  0.000118580000  0.000242770000 -0.000955560000 -0.002688840000  1.071083600000 -0.530909960000  1.289085320000 -1.636020860000 -5.473906870000  4.052505550000  6.380837120000
 -0.000062740000 -0.000128240000  0.000421750000  0.004524290000  0.401805280000 -0.372259470000 -0.230833020000  3.674879810000  2.842586000000 -5.681213950000 -4.533083660000
  0.000035390000  0.000073300000 -0.000235670000 -0.002351980000 -0.042413810000  0.508089150000 -1.723055730000 -2.487409860000  0.060937830000  6.518677690000  3.416346340000
 -0.000016670000 -0.000034410000  0.000106840000  0.001058550000  0.014095940000  0.701567810000  0.788376760000 -0.005435510000 -1.761882750000 -5.362433180000 -2.135332840000
  0.000004820000  0.000010030000 -0.000031670000 -0.000317340000 -0.005948310000  0.110007010000  0.658795360000  0.753152700000  1.209494980000  2.338690640000  0.787163870000
    6
 -2.6428979000e3 -4.6380230000e2 -1.0971190000e2 -2.4107600000e1 -3.692000000000 -0.274400000000
* p-type functions
   21   10
   12695250.70000000
    2135159.95000000
     470920.72100000
     122636.51600000
      36337.80080000
      12054.55460000
       4433.41941000
       1782.16407000
        768.69676500
        348.93885700
        164.70149900
         79.75256040
         38.72702460
         19.21278940
          9.37964430
          4.45717749
          2.03767905
          0.81507162
          0.32602864
          0.13041145
          0.05216458
  0.000029760000 -0.000015140000  0.000007390000 -0.000002780000  0.000001350000 -0.000004210000  0.000004940000 -0.000005080000  0.000006250000 -0.000011760000
  0.000087920000 -0.000044790000  0.000021850000 -0.000008230000  0.000003980000 -0.000012460000  0.000014600000 -0.000014980000  0.000018730000 -0.000035770000
  0.000270280000 -0.000137950000  0.000067330000 -0.000025330000  0.000012260000 -0.000038330000  0.000045130000 -0.000046420000  0.000056210000 -0.000104240000
  0.000804310000 -0.000411580000  0.000201070000 -0.000075750000  0.000036680000 -0.000114880000  0.000133950000 -0.000137210000  0.000176580000 -0.000346440000
  0.002446480000 -0.001258350000  0.000615020000 -0.000231260000  0.000111930000 -0.000349610000  0.000414630000 -0.000427820000  0.000495890000 -0.000875180000
  0.007555280000 -0.003910520000  0.001916180000 -0.000723170000  0.000350370000 -0.001099040000  0.001270800000 -0.001297200000  0.001757980000 -0.003635860000
  0.023187700000 -0.012165350000  0.005970730000 -0.002244450000  0.001086200000 -0.003389890000  0.004060980000 -0.004209380000  0.004597770000 -0.007472650000
  0.067638980000 -0.036226490000  0.017902960000 -0.006776750000  0.003285720000 -0.010330980000  0.011851590000 -0.012064210000  0.017232280000 -0.037637280000
  0.171819120000 -0.095850190000  0.047710590000 -0.017964510000  0.008697120000 -0.027155220000  0.032936840000 -0.034341740000  0.035155250000 -0.051775470000
  0.331765720000 -0.195115240000  0.098835640000 -0.037703870000  0.018315760000 -0.057907360000  0.065399600000 -0.066300910000  0.105331310000 -0.251707780000
  0.384718700000 -0.223140240000  0.111233680000 -0.041469800000  0.020018840000 -0.061696330000  0.080441650000 -0.085940510000  0.043610810000  0.058043020000
  0.188433630000  0.091043850000 -0.083932990000  0.033831850000 -0.016635510000  0.052873800000 -0.085345290000  0.096340570000  0.036311740000 -0.391093590000
  0.021208220000  0.575064410000 -0.458744560000  0.195039610000 -0.097427010000  0.333122940000 -0.384781670000  0.434076560000 -1.023399620000  3.630732950000
  0.000675850000  0.405498910000 -0.239113520000  0.079701660000 -0.036129010000  0.077518570000 -0.151560330000  0.122336440000  0.925995660000 -7.547208620000
 -0.000481900000  0.054650040000  0.578501310000 -0.315070310000  0.171290080000 -0.724367070000  1.466452510000 -2.096401570000  1.448440790000  8.459570630000
  0.000193010000  0.003047460000  0.581753820000 -0.408949510000  0.202174850000 -0.334207870000 -1.022983210000  3.050949980000 -3.933652590000 -6.550004350000
 -0.000113210000 -0.000679760000  0.088694700000  0.346890430000 -0.268300500000  1.509974320000 -0.943742320000 -1.883874890000  4.512665770000  3.900211950000
  0.000054040000  0.000346630000  0.002270050000  0.720666590000 -0.473075690000 -0.432153690000  2.093423600000 -0.040711860000 -4.004977060000 -2.108317140000
 -0.000026760000 -0.000200460000 -0.000503580000  0.182610140000  0.250666460000 -1.068628110000 -1.570751420000  1.624840400000  3.423608810000  1.269124690000
  0.000012760000  0.000094030000  0.000292240000  0.008681200000  0.755855380000  0.663398710000 -0.043360850000 -2.317806510000 -2.456768950000 -0.701762070000
 -0.000004020000 -0.000029830000 -0.000103790000 -0.001110530000  0.183035220000  0.272706990000  0.752422900000  1.479410310000  1.088232510000  0.256199970000
    4
 -4.0644950000e2 -9.2383400000e1 -1.8287400000e1 -2.089300000000
* d-type functions
   15    9
       6218.63598000
       2593.20886000
       1116.58912000
        493.09479300
        225.14140400
        106.84938900
         52.18347970
         26.04776880
         12.75194960
          6.13114218
          2.85479515
          1.12469716
          0.42799375
          0.14270152
          0.05708060
  0.000441480000 -0.000223330000  0.000058690000 -0.000081250000  0.000125310000 -0.000153530000  0.000105140000 -0.000338070000  0.001302510000
  0.001362610000 -0.000680110000  0.000173000000 -0.000228340000  0.000295910000 -0.000502640000  0.000803270000 -0.000684030000 -0.001709300000
  0.007074180000 -0.003606320000  0.000948700000 -0.001312490000  0.002019460000 -0.002480730000  0.001733840000 -0.005456280000  0.020967270000
  0.029721670000 -0.015112450000  0.003892500000 -0.005218330000  0.007186190000 -0.010955470000  0.014562730000 -0.017957390000  0.002963510000
  0.103291600000 -0.053910670000  0.014174700000 -0.019473960000  0.029268660000 -0.037732570000  0.032286070000 -0.079815660000  0.255954110000
  0.256170540000 -0.134212340000  0.034748010000 -0.046725750000  0.064811130000 -0.098258440000  0.127855670000 -0.157980180000  0.029892650000
  0.401293880000 -0.203774160000  0.053720280000 -0.075302460000  0.119789940000 -0.148016250000  0.094947060000 -0.326748350000  1.375802090000
  0.321215950000 -0.061688120000  0.008184100000 -0.008790970000 -0.000195540000 -0.047794140000  0.155812940000  0.256645400000 -3.944526840000
  0.094217790000  0.341832780000 -0.106655320000  0.152204580000 -0.238324470000  0.625599640000 -1.185592760000  1.622699080000  4.726393560000
  0.005018010000  0.520279480000 -0.170071070000  0.269266370000 -0.491383230000  0.192170040000  1.219757740000 -3.198415040000 -3.594556880000
  0.001073650000  0.258099480000  0.018417280000 -0.169190720000  0.800612890000 -1.456974850000 -0.078937450000  2.908337690000  1.983185290000
 -0.000215840000  0.028015380000  0.387129910000 -0.673729820000  0.371460850000  1.426947940000 -0.918934290000 -1.934730630000 -0.912173300000
  0.000105450000 -0.001496430000  0.516902260000  0.077380770000 -1.049558780000 -0.534446740000  1.366657260000  1.280436750000  0.451535110000
 -0.000047260000  0.000693100000  0.277292670000  0.652965970000  0.430272480000 -0.499004130000 -1.593948000000 -0.895555380000 -0.238418710000
  0.000017960000 -0.000261440000  0.022641400000  0.185528660000  0.408440020000  0.775327720000  1.162262400000  0.507093820000  0.112263260000
    3
 -7.1879600000e1 -1.0678900000e1 -0.442100000000
* f-type functions
   11    8
        348.93885700
        164.70149900
         79.75256040
         38.72702460
         19.21278940
          9.37964430
          4.45717749
          2.03767905
          0.85003742
          0.34001497
          0.13600599
  0.001971450000 -0.001717190000  0.002396380000 -0.002537620000  0.003813130000 -0.005236340000  0.000943150000 -0.002101400000
  0.007418540000 -0.006289110000  0.009088630000 -0.011323950000  0.012975990000 -0.014797550000  0.048906200000 -0.083501370000
  0.034254090000 -0.029888030000  0.041999670000 -0.045318110000  0.065785800000 -0.089863650000  0.043235920000 -0.071052730000
  0.103813770000 -0.089984490000  0.129855310000 -0.156946760000  0.193865360000 -0.251751610000  0.652898250000 -1.530126030000
  0.231028900000 -0.200733350000  0.279478990000 -0.308503490000  0.440874100000 -0.473962910000 -0.240804710000  3.111739360000
  0.344805560000 -0.221145610000  0.215906640000 -0.078014290000 -0.460395170000  1.363230400000 -1.194053060000 -3.166546780000
  0.345196780000 -0.030721830000 -0.289568230000  0.776503190000 -0.708283270000 -1.030586410000  2.079697700000  2.319667700000
  0.223659860000  0.338534680000 -0.544219960000 -0.156045440000  1.357641180000 -0.000321640000 -2.037246830000 -1.400511590000
  0.074468080000  0.487680580000  0.203887150000 -0.794950370000 -0.840702360000  0.861129370000  1.633426870000  0.777852880000
  0.005128050000  0.258887570000  0.540925730000  0.538873100000 -0.155492000000 -1.280872740000 -1.240862800000 -0.440963990000
  0.000924480000  0.061774770000  0.165207140000  0.364246930000  0.636641430000  0.979138970000  0.685379320000  0.197008260000
    1
 -2.206700000000
* g-type functions
    4    4
          7.24564800
          2.89825900
          1.15930340
          0.44889700
  0.557854760000 -0.619121230000  0.760212660000 -0.622973520000
  0.413009870000  0.102353940000 -0.845668550000  1.315583880000
  0.269557680000  0.544699260000 -0.102174090000 -1.469853620000
  0.034425050000  0.402471190000  0.759672020000  0.922101400000
    0
* h-type functions
    2    2
          3.62280000
          1.44910000
  0.596430190000 -1.004589720000
  0.551475460000  1.029953540000
    0

/Os.ANO-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark. J. Phys. Chem. A 109 (2005) 6575-6579. doi:10.1021/jp0581126
OSMIUM (24s,21p,15d,11f,4g,2h) -> [11s,10p,9d,8f,4g,2h]
************************************************************************
* Os Osmium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (8/14).  CASPT2 Correlation of 5s, 5p      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Os(5D,d6s2)   0.000  CASPT2  1/6                        *
*              Os(5F,d7s1)   0.000  CASPT2  1/6                        *
*              Os(3F,d7s1)   0.000  CASPT2  1/6                        *
*              Os+(6D,d6s1)  0.000  CASPT2  1/6                        *
*              Os-(4F,d7s2)  0.000  CASPT2  1/6                        *
*              Os(5D,d6s2)   0.010  CASPT2  1/6                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Os,5D)    5F      3F      IP      EA       *
* 6s5p3d1f          -17237.63649901  1.413   1.145   8.228  -1.847++   *
* 7s6p4d2f1g        -17238.37449335  1.081   1.157   8.138  -0.042     *
* 8s7p5d3f2g        -17238.75876218  0.887   1.119   8.233  0.530      *
* 9s8p6d4f3g        -17238.86818469  0.869   1.128   8.285  0.687      *
* 11s10p9d8f4g      -17238.92068811  0.875   1.129   8.303  0.765      *
* Primitive         -17238.92282023  0.879   1.131   8.304  0.764      *
* Expt:(J-averaged)		     0.798   1.235   8.472 (1.1+-0.2)  *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using all s2d6, sd7, and d8 states we obtain (9s8p6d4f3g basis set): *
*   5D J=4     0.000	    Computed IP: 8.501 (expt. 8.438)	       *
*   5D J=2     0.419(0.340) Computed EA: 0.63 eV to Os-, d5s2 4F,J=9/2 *
*   5D J=3     0.518(0.516)					       *
*   5D J=1     0.737(0.715)					       *
*   5D J=0     0.772(0.755)					       *
*   5F J=5     0.841(0.638)(Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
    76.0   5
* s-type functions
   24   11
   51419338.80000000
   11430256.20000000
    3145931.74000000
     954515.08900000
     314355.91000000
     110485.95200000
      41076.18740000
      15989.13080000
       6455.27562000
       2691.43749000
       1158.29015000
        511.33979000
        233.38856600
        110.74551200
         54.10168310
         27.02193670
         13.24541000
          6.38205046
          2.98919528
          1.20196302
          0.46261516
          0.18504606
          0.07401843
          0.02960736
  0.000890430000 -0.000340510000  0.000162240000 -0.000080230000  0.000033600000 -0.000009500000  0.000011820000 -0.000027830000  0.000039200000 -0.000052520000  0.000096860000
  0.001311320000 -0.000502410000  0.000239440000 -0.000118430000  0.000049590000 -0.000014020000  0.000017450000 -0.000041040000  0.000057790000 -0.000077820000  0.000143980000
  0.003378960000 -0.001297250000  0.000618490000 -0.000305910000  0.000128130000 -0.000036230000  0.000045080000 -0.000106160000  0.000149620000 -0.000199790000  0.000367880000
  0.006570620000 -0.002534620000  0.001209310000 -0.000598300000  0.000250530000 -0.000070850000  0.000088140000 -0.000207200000  0.000291580000 -0.000394540000  0.000731870000
  0.013640390000 -0.005301540000  0.002532750000 -0.001253250000  0.000525060000 -0.000148490000  0.000184720000 -0.000435630000  0.000614580000 -0.000813260000  0.001490210000
  0.026599330000 -0.010473200000  0.005013470000 -0.002482670000  0.001039470000 -0.000293940000  0.000365710000 -0.000857780000  0.001205040000 -0.001656130000  0.003100890000
  0.052304260000 -0.021048450000  0.010114100000 -0.005010520000  0.002100910000 -0.000594230000  0.000739190000 -0.001749600000  0.002475500000 -0.003193280000  0.005758800000
  0.100689250000 -0.042041860000  0.020320530000 -0.010089730000  0.004223650000 -0.001194360000  0.001486120000 -0.003466930000  0.004849820000 -0.006919410000  0.013267200000
  0.187258820000 -0.083559770000  0.040869430000 -0.020322690000  0.008538930000 -0.002415960000  0.003005090000 -0.007168290000  0.010204840000 -0.012453630000  0.021590090000
  0.301780550000 -0.151731750000  0.075770810000 -0.037955970000  0.015891470000 -0.004493940000  0.005593180000 -0.012886730000  0.017852000000 -0.027702020000  0.055927290000
  0.337987910000 -0.205664210000  0.106732070000 -0.053737890000  0.022749440000 -0.006444150000  0.008013330000 -0.019677540000  0.028636010000 -0.027803160000  0.038735060000
  0.169222460000 -0.058279680000  0.024379910000 -0.012018020000  0.004595310000 -0.001280200000  0.001607180000 -0.001482880000 -0.000441220000 -0.029924800000  0.092815500000
  0.013576610000  0.427077240000 -0.343688930000  0.194746120000 -0.082975390000  0.023531120000 -0.029348440000  0.062782500000 -0.082013740000  0.198941220000 -0.497969120000
  0.002921600000  0.571368160000 -0.642490340000  0.392352600000 -0.176270750000  0.050407520000 -0.062756200000  0.165264700000 -0.251131450000  0.108081000000  0.071904670000
 -0.002358610000  0.150243040000  0.106780030000 -0.098388820000  0.055527990000 -0.016422880000  0.020033340000 -0.083962190000  0.141038040000  0.415723200000 -1.609909830000
  0.001644940000  0.006112160000  0.917313320000 -1.096317360000  0.549795160000 -0.160006740000  0.202238340000 -0.411044360000  0.581370350000 -2.296520420000  8.208961660000
 -0.001053450000 -0.001441750000  0.305859910000 -0.180533400000  0.106110960000 -0.032384300000  0.041570530000 -0.305067820000  0.679504850000  1.781102390000 -1.5151277150e1
  0.000604470000  0.000886400000  0.004705910000  1.098902680000 -0.976127110000  0.313893510000 -0.414289420000  1.610794050000 -3.804217130000  2.798353080000 16.023365840000
 -0.000290660000 -0.000557490000  0.003004250000  0.371791540000 -0.371463850000  0.128762560000 -0.167961110000 -0.541387870000  4.212974440000 -6.701654580000 -1.1188143250e1
  0.000125720000  0.000259310000 -0.000970830000 -0.002056020000  1.078071720000 -0.516108370000  0.882418120000 -2.095109070000 -1.063744920000  7.494463600000  6.294158260000
 -0.000065360000 -0.000135060000  0.000418190000  0.004496080000  0.404422760000 -0.349444310000  0.075707620000  2.403502030000 -2.603895280000 -7.137085510000 -3.952159430000
  0.000036190000  0.000075630000 -0.000227510000 -0.002194700000 -0.037503930000  0.449797280000 -1.134276540000  0.289034130000  4.727345520000  5.894376770000  2.534107460000
 -0.000016930000 -0.000035570000  0.000104740000  0.000995860000  0.014043600000  0.646659720000 -0.445142670000 -2.317404020000 -4.130676420000 -3.619423940000 -1.323556550000
  0.000004880000  0.000010250000 -0.000030190000 -0.000295130000 -0.005973150000  0.211225610000  1.353314550000  1.476217460000  1.690132930000  1.233135360000  0.409739350000
    6
 -2.7237818000e3 -4.8006150000e2 -1.1410800000e2 -2.5335300000e1 -3.967400000000 -0.286900000000
* p-type functions
   21   10
   13446642.00000000
    2291946.77000000
     509062.80700000
     133056.07300000
      39463.63350000
      13072.59500000
       4793.24810000
       1920.31599000
        825.96459400
        374.28834800
        176.54829300
         85.57448110
         41.52030210
         20.65323750
         10.12569100
          4.83827885
          2.22975212
          0.89190085
          0.35676034
          0.14270414
          0.05708165
  0.000030280000 -0.000015450000  0.000007570000 -0.000002900000  0.000001310000 -0.000003940000  0.000004900000 -0.000005400000  0.000006830000 -0.000012400000
  0.000087930000 -0.000044910000  0.000022010000 -0.000008430000  0.000003820000 -0.000011460000  0.000014230000 -0.000015640000  0.000020060000 -0.000037230000
  0.000268150000 -0.000137210000  0.000067260000 -0.000025740000  0.000011660000 -0.000034950000  0.000043580000 -0.000048230000  0.000060090000 -0.000106800000
  0.000789370000 -0.000404950000  0.000198680000 -0.000076140000  0.000034520000 -0.000103720000  0.000128390000 -0.000140240000  0.000184450000 -0.000355710000
  0.002376570000 -0.001225400000  0.000601540000 -0.000230030000  0.000104230000 -0.000311810000  0.000390990000 -0.000436920000  0.000523940000 -0.000868350000
  0.007273660000 -0.003773560000  0.001856920000 -0.000712920000  0.000323360000 -0.000974250000  0.001198190000 -0.001293270000  0.001783220000 -0.003698260000
  0.022183810000 -0.011662990000  0.005749120000 -0.002197420000  0.000995530000 -0.002972470000  0.003757560000 -0.004255190000  0.004844110000 -0.007138730000
  0.064606800000 -0.034649970000  0.017192420000 -0.006621350000  0.003005440000 -0.009085280000  0.011105130000 -0.011843090000  0.017168050000 -0.038346950000
  0.165021090000 -0.092096470000  0.046028710000 -0.017618250000  0.007984200000 -0.023819090000  0.030419620000 -0.034977040000  0.037664770000 -0.047965240000
  0.323594460000 -0.190180570000  0.096662380000 -0.037526530000  0.017065220000 -0.051968420000  0.062797170000 -0.065443320000  0.104902390000 -0.264305060000
  0.387544040000 -0.227589820000  0.114466800000 -0.043407800000  0.019621910000 -0.057392370000  0.077399860000 -0.096626310000  0.064106230000  0.077846400000
  0.201316320000  0.065341530000 -0.067752460000  0.027726910000 -0.012752830000  0.037008490000 -0.063683880000  0.099049350000  0.020375720000 -0.502108250000
  0.025554870000  0.560188480000 -0.446899620000  0.193821060000 -0.090487050000  0.299156910000 -0.369358430000  0.393578920000 -0.974347990000  3.898429490000
  0.000491330000  0.428130690000 -0.275943240000  0.097953700000 -0.042761480000  0.094456860000 -0.171788360000  0.291693680000  0.629295740000 -7.864044460000
 -0.000354120000  0.064634630000  0.545450670000 -0.301092410000  0.152348740000 -0.598333810000  1.247227890000 -2.229090480000  2.070009050000  8.672288620000
  0.000130210000  0.003198390000  0.608656700000 -0.439569590000  0.208061720000 -0.448379170000 -0.472276010000  2.782580920000 -4.615                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  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