!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 0.11 ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: pcseg-1 ! Description: Segmented contracted version of the pc-1 basis ! Role: orbital ! Version: 1 (Data from Frank Jensen (2014)) !---------------------------------------------------------------------- -H 0 S 3 1.00 0.122518D+02 0.233371D-01 0.186871D+01 0.159150D+00 0.418208D+00 0.500000D+00 S 1 1.00 0.106100D+00 1.0000000 P 1 1.00 0.100000D+01 1.0000000 **** -B 0 S 5 1.00 0.838694D+03 0.619052D-02 0.126282D+03 0.460299D-01 0.286810D+02 0.200656D+00 0.788757D+01 0.500000D+00 0.233465D+01 0.477076D+00 S 2 1.00 0.345968D+01 -0.703405D-01 0.317058D+00 0.500000D+00 S 1 1.00 0.993303D-01 1.0000000 P 3 1.00 0.584610D+01 0.419175D-01 0.120682D+01 0.217800D+00 0.327997D+00 0.500000D+00 P 1 1.00 0.864963D-01 1.0000000 D 1 1.00 0.700000D+00 1.0000000 **** -C 0 S 5 1.00 0.124320D+04 0.603366D-02 0.187145D+03 0.449576D-01 0.425126D+02 0.197901D+00 0.117393D+02 0.500000D+00 0.350548D+01 0.480364D+00 S 2 1.00 0.539089D+01 -0.703980D-01 0.493341D+00 0.500000D+00 S 1 1.00 0.149741D+00 1.0000000 P 3 1.00 0.918056D+01 0.431701D-01 0.193658D+01 0.224999D+00 0.526296D+00 0.500000D+00 P 1 1.00 0.136319D+00 1.0000000 D 1 1.00 0.800000D+00 1.0000000 **** -N 0 S 5 1.00 0.172632D+04 0.593077D-02 0.259827D+03 0.442539D-01 0.590335D+02 0.196096D+00 0.163509D+02 0.500000D+00 0.491084D+01 0.482987D+00 S 2 1.00 0.775894D+01 -0.703356D-01 0.705573D+00 0.500000D+00 S 1 1.00 0.209286D+00 1.0000000 P 3 1.00 0.131844D+02 0.440747D-01 0.281860D+01 0.230478D+00 0.765571D+00 0.500000D+00 P 1 1.00 0.195949D+00 1.0000000 D 1 1.00 0.900000D+00 1.0000000 **** -O 0 S 5 1.00 0.228864D+04 0.585468D-02 0.344416D+03 0.437333D-01 0.782538D+02 0.194796D+00 0.217195D+02 0.500000D+00 0.655907D+01 0.484614D+00 S 2 1.00 0.104656D+02 -0.713343D-01 0.964351D+00 0.500000D+00 S 1 1.00 0.285127D+00 1.0000000 P 3 1.00 0.170590D+02 0.474439D-01 0.368999D+01 0.242689D+00 0.992996D+00 0.500000D+00 P 1 1.00 0.244924D+00 1.0000000 D 1 1.00 0.100000D+01 1.0000000 **** -F 0 S 5 1.00 0.293155D+04 0.579504D-02 0.441125D+03 0.433238D-01 0.100232D+03 0.193739D+00 0.278655D+02 0.500000D+00 0.844470D+01 0.486420D+00 S 2 1.00 0.136123D+02 -0.719785D-01 0.126122D+01 0.500000D+00 S 1 1.00 0.370800D+00 1.0000000 P 3 1.00 0.219305D+02 0.488771D-01 0.478552D+01 0.247830D+00 0.128378D+01 0.500000D+00 P 1 1.00 0.311558D+00 1.0000000 D 1 1.00 0.110000D+01 1.0000000 **** -Si 0 S 7 1.00 0.369680D+05 0.762336D-03 0.554596D+04 0.588668D-02 0.126231D+04 0.300904D-01 0.357070D+03 0.115247D+00 0.115686D+03 0.318407D+00 0.411630D+02 0.500000D+00 0.152701D+02 0.291844D+00 S 3 1.00 0.347095D+02 -0.827476D-01 0.361290D+01 0.530946D+00 0.133671D+01 0.500000D+00 S 1 1.00 0.218570D+00 1.0000000 S 1 1.00 0.775716D-01 1.0000000 P 6 1.00 0.310339D+03 0.454351D-02 0.727046D+02 0.353002D-01 0.229262D+02 0.146120D+00 0.829551D+01 0.362053D+00 0.311573D+01 0.500000D+00 0.114622D+01 0.289049D+00 P 2 1.00 0.527980D+00 0.201725D+00 0.190994D+00 0.500000D+00 P 1 1.00 0.633721D-01 1.0000000 D 1 1.00 0.450000D+00 1.0000000 **** -P 0 S 7 1.00 0.429302D+05 0.752902D-03 0.644049D+04 0.581420D-02 0.146589D+04 0.297346D-01 0.414647D+03 0.114096D+00 0.134362D+03 0.316618D+00 0.478575D+02 0.500000D+00 0.177916D+02 0.295798D+00 S 3 1.00 0.401278D+02 -0.851533D-01 0.424466D+01 0.544223D+00 0.161562D+01 0.500000D+00 S 1 1.00 0.288820D+00 1.0000000 S 1 1.00 0.101289D+00 1.0000000 P 6 1.00 0.378945D+03 0.422246D-02 0.889132D+02 0.330712D-01 0.281600D+02 0.139057D+00 0.102445D+02 0.353164D+00 0.389172D+01 0.500000D+00 0.145411D+01 0.289954D+00 P 2 1.00 0.690320D+00 0.221541D+00 0.251733D+00 0.500000D+00 P 1 1.00 0.843311D-01 1.0000000 D 1 1.00 0.500000D+00 1.0000000 **** -S 0 S 7 1.00 0.492994D+05 0.745680D-03 0.739584D+04 0.575893D-02 0.168330D+04 0.294637D-01 0.476144D+03 0.113223D+00 0.154329D+03 0.315267D+00 0.550288D+02 0.500000D+00 0.205029D+02 0.299093D+00 S 3 1.00 0.459596D+02 -0.874744D-01 0.492740D+01 0.558303D+00 0.191799D+01 0.500000D+00 S 1 1.00 0.368498D+00 1.0000000 S 1 1.00 0.129165D+00 1.0000000 P 6 1.00 0.451662D+03 0.400554D-02 0.106098D+03 0.315665D-01 0.336996D+02 0.134441D+00 0.123054D+02 0.347659D+00 0.471412D+01 0.500000D+00 0.178105D+01 0.287922D+00 P 2 1.00 0.872235D+00 0.243521D+00 0.310278D+00 0.500000D+00 P 1 1.00 0.100194D+00 1.0000000 D 1 1.00 0.550000D+00 1.0000000 **** -Cl 0 S 7 1.00 0.561295D+05 0.739040D-03 0.842032D+04 0.570820D-02 0.191646D+04 0.292141D-01 0.542099D+03 0.112411D+00 0.175740D+03 0.313999D+00 0.627191D+02 0.500000D+00 0.234123D+02 0.302077D+00 S 3 1.00 0.522067D+02 -0.897496D-01 0.566022D+01 0.573007D+00 0.224230D+01 0.500000D+00 S 1 1.00 0.456488D+00 1.0000000 S 1 1.00 0.159693D+00 1.0000000 P 6 1.00 0.533333D+03 0.379695D-02 0.125415D+03 0.300914D-01 0.399394D+02 0.129733D+00 0.146334D+02 0.341517D+00 0.564837D+01 0.500000D+00 0.215360D+01 0.289333D+00 P 2 1.00 0.108810D+01 0.252417D+00 0.387168D+00 0.500000D+00 P 1 1.00 0.123929D+00 1.0000000 D 1 1.00 0.600000D+00 1.0000000 **** -H 0 H 0 0 l 11 2 0.120000 0.035316853404507 2 0.140000 -0.095745879960398 2 0.160000 0.027979885290927 2 0.180000 0.059184953449968 2 0.280000 -0.002321616190103 2 0.300000 -0.063081531139099 2 0.500000 0.167833432369648 2 0.800000 -0.444661034582151 2 1.300000 0.686025333456954 2 2.000000 -0.007291752369011 2 2.500000 -0.477036771127374 -B 0 B 0 0 l 6 2 0.120000 -0.070904223235666 2 0.140000 0.153494727930801 2 0.220000 -0.294616288111951 2 0.300000 0.335737023895941 2 0.600000 -0.321645205321692 2 1.300000 0.435545586855896 -C 0 C 0 0 l 9 2 0.120000 0.003894543152452 2 0.140000 0.005639750777798 2 0.180000 -0.078646761518252 2 0.240000 0.178248445640969 2 0.400000 -0.393302240390951 2 0.600000 0.805313514728843 2 0.900000 -1.455794458103052 2 1.400000 2.286023183149769 2 3.000000 -2.720536193967467 -N 0 N 0 0 l 9 2 0.120000 0.042574620479451 2 0.140000 -0.104785917997873 2 0.180000 0.105729312470734 2 0.260000 -0.079512286285994 2 0.400000 0.075251352606163 2 0.500000 0.031385419698497 2 0.800000 -0.260255672249666 2 1.400000 0.441540457608135 2 3.000000 -0.331570213809715 -O 0 O 0 0 l 8 2 0.120000 0.006620669878354 2 0.180000 -0.029919118255691 2 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-0.013622236428332 2 0.140000 0.018050184570931 2 0.220000 0.012115332211693 2 0.400000 -0.108379043695477 2 0.700000 0.138741320027932 2 1.800000 -0.227409225277213