MULLIKEN POPULATION ANALYSIS OF a1g FOR LEVEL E( 1) -262.1759 EV ( 1 1s) 1.0000 ( 1 2s) 0.0000 ( 1 2p) 0.0000 ( 2 1s) 0.0000 E( 2) -17.5391 EV ( 1 1s) 0.0000 ( 1 2s) 0.8562 ( 1 2p) 0.0821 ( 2 1s) 0.0617 E( 3) -9.6572 EV ( 1 1s) 0.0000 ( 1 2s) 0.0112 ( 1 2p) 0.6808 ( 2 1s) 0.3080 E( 4) 8.7346 EV ( 1 1s) 0.0000 ( 1 2s) 0.1325 ( 1 2p) 0.2371 ( 2 1s) 0.6303 CHRG OF a1g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0000 ( 1 2s 0) 1.7349 ( 1 2p-1) 1.5257 ( 7 1s 0) 0.7393 ( CHRG(X ATOM, Y ATOM) ( 1) 4.9024 ( 7) 0.7165 0.3811 MULLIKEN POPULATION ANALYSIS OF a2g FOR LEVEL E( 1) 20.3115 EV ( 1 2p) 1.0000 ( CHRG OF a2g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p-1) 0.0000 ( CHRG(X ATOM, Y ATOM) MULLIKEN POPULATION ANALYSIS OF b1g FOR LEVEL CHRG OF b1g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( CHRG(X ATOM, Y ATOM) MULLIKEN POPULATION ANALYSIS OF b2g FOR LEVEL E( 1) 7.2839 EV ( 1 2p) 1.0000 ( CHRG OF b2g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p 0) 0.0000 ( CHRG(X ATOM, Y ATOM) MULLIKEN POPULATION ANALYSIS OF e1g FOR LEVEL E( 1) -2.5886 EV ( 1 2p) 1.0000 ( CHRG OF e1g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 3 2p 0) 2.0000 ( CHRG(X ATOM, Y ATOM) ( 3) 2.0000 MULLIKEN POPULATION ANALYSIS OF e2g FOR LEVEL E( 1) -262.1590 EV ( 1 1s) 1.0000 ( 1 2s) 0.0000 ( 1 2p) 0.0000 ( 2 1s) 0.0000 E( 2) -11.4920 EV ( 1 1s) 0.0000 ( 1 2s) 0.3817 ( 1 2p) 0.4078 ( 2 1s) 0.2105 E( 3) -4.8814 EV ( 1 1s) 0.0000 ( 1 2s) 0.0004 ( 1 2p) 0.6766 ( 2 1s) 0.3230 E( 4) 12.3519 EV ( 1 1s)-0.0001 ( 1 2s) 0.5487 ( 1 2p) 0.1769 ( 2 1s) 0.2745 E( 5) 15.5524 EV ( 1 1s) 0.0000 ( 1 2s) 0.0693 ( 1 2p) 0.7387 ( 2 1s) 0.1920 CHRG OF e2g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0001 ( 1 2s 0) 0.7640 ( 3 2p-1) 1.5188 ( 1 2p-1) 0.6501 ( 7 1s 0) 1.0671 CHRG(X ATOM, Y ATOM) ( 1) 2.7701 ( 3) 0.4894 1.3276 ( 7) 0.7988 -0.1071 0.7212 MULLIKEN POPULATION ANALYSIS OF a1u FOR LEVEL CHRG OF a1u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( CHRG(X ATOM, Y ATOM) MULLIKEN POPULATION ANALYSIS OF a2u FOR LEVEL E( 1) -5.4216 EV ( 1 2p) 1.0000 ( CHRG OF a2u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p 0) 2.0000 ( CHRG(X ATOM, Y ATOM) ( 1) 2.0000 MULLIKEN POPULATION ANALYSIS OF b1u FOR LEVEL E( 1) -262.1533 EV ( 1 1s) 1.0001 ( 1 2s)-0.0001 ( 1 2p) 0.0000 ( 2 1s) 0.0000 E( 2) -8.1513 EV ( 1 1s) 0.0000 ( 1 2s) 0.2442 ( 1 2p) 0.2535 ( 2 1s) 0.5023 E( 3) 11.8488 EV ( 1 1s)-0.0001 ( 1 2s) 0.5547 ( 1 2p) 0.0308 ( 2 1s) 0.4146 E( 4) 21.9405 EV ( 1 1s) 0.0000 ( 1 2s) 0.2012 ( 1 2p) 0.7157 ( 2 1s) 0.0831 CHRG OF b1u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0001 ( 1 2s 0) 0.4882 ( 1 2p-1) 0.5071 ( 7 1s 0) 1.0046 ( CHRG(X ATOM, Y ATOM) ( 1) 2.6018 ( 7) 0.7873 0.6109 MULLIKEN POPULATION ANALYSIS OF b2u FOR LEVEL E( 1) -7.3348 EV ( 1 2p) 1.0000 ( CHRG OF b2u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p-1) 2.0000 ( CHRG(X ATOM, Y ATOM) ( 1) 2.0000 MULLIKEN POPULATION ANALYSIS OF e1u FOR LEVEL E( 1) -262.1703 EV ( 1 1s) 1.0000 ( 1 2s) 0.0000 ( 1 2p) 0.0000 ( 2 1s) 0.0000 E( 2) -14.9070 EV ( 1 1s) 0.0000 ( 1 2s) 0.7308 ( 1 2p) 0.1448 ( 2 1s) 0.1244 E( 3) -6.7997 EV ( 1 1s) 0.0000 ( 1 2s) 0.0198 ( 1 2p) 0.6503 ( 2 1s) 0.3299 E( 4) 10.3125 EV ( 1 1s) 0.0000 ( 1 2s) 0.0239 ( 1 2p) 0.4858 ( 2 1s) 0.4903 E( 5) 16.1111 EV ( 1 1s) 0.0000 ( 1 2s) 0.2255 ( 1 2p) 0.7191 ( 2 1s) 0.0554 CHRG OF e1u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0001 ( 1 2s 0) 1.5011 ( 3 2p-1) 0.3680 ( 1 2p-1) 1.2222 ( 7 1s 0) 0.9085 CHRG(X ATOM, Y ATOM) ( 1) 4.1055 ( 3) 0.5204 0.1171 ( 7) 0.7153 -0.0186 0.5602 MULLIKEN POPULATION ANALYSIS OF e2u FOR LEVEL E( 1) 3.3198 EV ( 1 2p) 1.0000 ( CHRG OF e2u BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 3 2p 0) 0.0000 ( CHRG(X ATOM, Y ATOM)