YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D
CHARGE = 39.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 1
*** FINAL SCF RESULTS ***
E = -3382.990463061
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -629.6654800 -88.8661390 -15.3112860 -2.2380356 -0.2010215
S 1.3196340D+09 0.0000083 -0.0000027 -0.0000011 -0.0000004 0.0000001
S 1.3889770D+08 0.0000321 -0.0000105 -0.0000044 -0.0000016 0.0000004
S 2.2983740D+07 0.0001003 -0.0000329 -0.0000136 -0.0000050 0.0000013
S 4.8916790D+06 0.0002755 -0.0000905 -0.0000374 -0.0000138 0.0000037
S 1.2262860D+06 0.0006960 -0.0002289 -0.0000947 -0.0000349 0.0000094
S 3.5242810D+05 0.0016368 -0.0005398 -0.0002231 -0.0000821 0.0000221
S 1.1327720D+05 0.0037265 -0.0012329 -0.0005110 -0.0001881 0.0000505
S 3.9821710D+04 0.0083540 -0.0027847 -0.0011503 -0.0004238 0.0001140
S 1.5100880D+04 0.0189233 -0.0063699 -0.0026524 -0.0009763 0.0002619
S 5.9816070D+03 0.0449573 -0.0154937 -0.0064137 -0.0023659 0.0006367
S 2.4221700D+03 0.1066983 -0.0382945 -0.0161205 -0.0059397 0.0015926
S 1.0085020D+03 0.2249774 -0.0889150 -0.0374124 -0.0138540 0.0037320
S 4.3341100D+02 0.3582431 -0.1717402 -0.0757125 -0.0280686 0.0075252
S 1.9035410D+02 0.3173585 -0.2140590 -0.0966208 -0.0364154 0.0098645
S 8.1634850D+01 0.0845873 0.0531447 0.0247206 0.0100664 -0.0028796
S 3.7844500D+01 -0.0031755 0.5811950 0.4344509 0.1753141 -0.0473596
S 1.7520390D+01 0.0024094 0.4719773 0.4454078 0.1962596 -0.0546883
S 6.4452590D+00 -0.0010644 0.0538374 -0.5845313 -0.3391271 0.0987608
S 2.9570450D+00 0.0004883 -0.0072603 -0.7012463 -0.6367584 0.1932723
S 8.3322300D-01 -0.0001886 0.0022888 -0.0534250 0.6590798 -0.2553395
S 3.7482750D-01 0.0000975 -0.0011762 0.0123849 0.6409500 -0.4137482
S 6.8104270D-02 -0.0000265 0.0003052 -0.0027900 0.0242766 0.6545485
S 2.7801650D-02 0.0000123 -0.0001414 0.0012559 -0.0075188 0.5303467
P 2P 3P 4P
BASIS/ORB.ENERGY -78.9121730 -11.9806460 -1.3038283
P 1.2990600D+06 0.0000106 -0.0000045 0.0000015
P 2.0314360D+05 0.0000404 -0.0000171 0.0000057
P 4.5573760D+04 0.0001523 -0.0000646 0.0000217
P 1.3150260D+04 0.0005443 -0.0002310 0.0000776
P 4.5470330D+03 0.0019523 -0.0008314 0.0002795
P 1.7686180D+03 0.0068714 -0.0029408 0.0009888
P 7.5340070D+02 0.0223982 -0.0096969 0.0032678
P 3.4332350D+02 0.0646471 -0.0285781 0.0096561
P 1.6460610D+02 0.1552282 -0.0712342 0.0242235
P 8.1856200D+01 0.2845640 -0.1371007 0.0469615
P 4.1993430D+01 0.3499966 -0.1770821 0.0613236
P 2.2021000D+01 0.2342487 -0.0622274 0.0166404
P 1.1512510D+01 0.0650990 0.2379834 -0.1049455
P 5.9864180D+00 0.0049788 0.4727289 -0.2207332
P 3.1247030D+00 0.0009088 0.3477943 -0.1866633
P 1.5857970D+00 -0.0001352 0.0812267 0.1627134
P 7.6734540D-01 0.0000691 0.0032659 0.5273205
P 3.5810260D-01 -0.0000331 0.0005282 0.4218219
P 1.4807130D-01 0.0000077 -0.0001251 0.0781874
D 3D 4D
BASIS/ORB.ENERGY -6.4841473 -0.2313219
D 1.5437870D+03 0.0002139 -0.0000442
D 4.3594020D+02 0.0019608 -0.0004197
D 1.6469150D+02 0.0110726 -0.0023069
D 7.1474800D+01 0.0435198 -0.0093672
D 3.3083220D+01 0.1267697 -0.0268197
D 1.5905370D+01 0.2613201 -0.0570067
D 7.6937620D+00 0.3641172 -0.0722388
D 3.6991070D+00 0.3190825 -0.0592964
D 1.7065470D+00 0.1310821 0.0954787
D 6.4638210D-01 0.0122719 0.3648919
D 2.3255920D-01 -0.0006797 0.4966035
D 7.6305080D-02 0.0002463 0.3066013