MULLIKEN POPULATION ANALYSIS OF a1g FOR LEVEL E( 1) -260.2743 EV ( 1 1s) 1.0000 ( 1 2s) 0.0000 ( 1 2p) 0.0000 ( 2 1s) 0.0000 1 1s 0 1.0000 1 2s 0 0.0000 1 2p 0 0.0000 3 1s 0 0.0000 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 1.0000 1 2s 0 0.0000 0.0000 1 2p 0 0.0000 0.0000 0.0000 3 1s 0 0.0000 0.0000 0.0000 0.0000 E( 2) -15.8247 EV ( 1 1s) 0.0000 ( 1 2s) 0.6456 ( 1 2p) 0.0195 ( 2 1s) 0.3349 1 1s 0 0.0000 1 2s 0 0.6456 1 2p 0 0.0195 3 1s 0 0.3349 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0039 1 2s 0 -0.0010 0.4475 1 2p 0 -0.0002 0.0147 0.0076 3 1s 0 -0.0026 0.1844 -0.0025 0.1557 E( 3) -5.9285 EV ( 1 1s) 0.0000 ( 1 2s) 0.0164 ( 1 2p) 0.8260 ( 2 1s) 0.1576 1 1s 0 0.0000 1 2s 0 0.0164 1 2p 0 0.8260 3 1s 0 0.1576 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0000 1 2s 0 0.0000 0.0300 1 2p 0 0.0001 0.0380 0.7604 3 1s 0 -0.0002 -0.0517 0.0275 0.1820 E( 4) 12.9105 EV ( 1 1s) 0.0000 ( 1 2s) 0.3380 ( 1 2p) 0.1545 ( 2 1s) 0.5075 1 1s 0 0.0000 1 2s 0 0.3380 1 2p 0 0.1545 3 1s 0 0.5075 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0221 1 2s 0 0.0048 1.9322 1 2p 0 -0.0045 -0.2391 0.4689 3 1s 0 -0.0224 -1.3598 -0.0708 1.9606 CHRG OF a1g BLOCK 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 2.0077 1 2s 0 -0.0019 0.9551 1 2p 0 -0.0002 0.1053 1.5361 3 1s 0 -0.0056 0.2655 0.0499 0.6753 NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0000 ( 1 2s 0) 1.3240 ( 1 2p 0) 1.6910 ( 3 1s 0) 0.9850 ( CHRG(X ATOM, Y ATOM) ( 1) 4.7052 ( 3) 0.6195 0.6753 MULLIKEN POPULATION ANALYSIS OF a2g FOR LEVEL CHRG OF a2g BLOCK NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( CHRG(X ATOM, Y ATOM) 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) -260.2707 EV ( 1 1s) 1.0000 ( 1 2s) 0.0000 ( 1 2p) 0.0000 ( 2 1s) 0.0000 1 1s 0 1.0000 1 2s 0 0.0000 1 2p 0 0.0000 3 1s 0 0.0000 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 1.0000 1 2s 0 0.0000 0.0000 1 2p 0 0.0000 0.0000 0.0000 3 1s 0 0.0000 0.0000 0.0000 0.0000 E( 2) -12.6176 EV ( 1 1s) 0.0000 ( 1 2s) 0.4143 ( 1 2p) 0.1207 ( 2 1s) 0.4650 1 1s 0 0.0000 1 2s 0 0.4143 1 2p 0 0.1207 3 1s 0 0.4650 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0023 1 2s 0 0.0007 0.2137 1 2p 0 -0.0005 0.0385 0.0350 3 1s 0 -0.0024 0.1615 0.0477 0.2581 E( 3) 12.6984 EV ( 1 1s) 0.0000 ( 1 2s) 0.2024 ( 1 2p) 0.7967 ( 2 1s) 0.0009 1 1s 0 0.0000 1 2s 0 0.2024 1 2p 0 0.7967 3 1s 0 0.0009 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0067 1 2s 0 -0.0018 0.5287 1 2p 0 -0.0053 -0.3516 1.1833 3 1s 0 0.0004 0.0271 -0.0296 0.0029 E( 4) 14.1616 EV ( 1 1s) 0.0000 ( 1 2s) 0.3833 ( 1 2p) 0.0826 ( 2 1s) 0.5341 1 1s 0 0.0000 1 2s 0 0.3833 1 2p 0 0.0826 3 1s 0 0.5341 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 0.0214 1 2s 0 -0.0050 1.2438 1 2p 0 0.0034 0.1948 0.1544 3 1s 0 -0.0199 -1.0504 -0.2700 1.8744 CHRG OF a2u BLOCK 1 1s 0 1 2s 0 1 2p 0 3 1s 0 1 1s 0 2.0045 1 2s 0 0.0013 0.4273 1 2p 0 -0.0010 0.0769 0.0701 3 1s 0 -0.0048 0.3231 0.0954 0.5162 NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 1s 0) 2.0000 ( 1 2s 0) 0.8287 ( 1 2p 0) 0.2414 ( 3 1s 0) 0.9300 ( CHRG(X ATOM, Y ATOM) ( 1) 2.6563 ( 3) 0.8275 0.5162 MULLIKEN POPULATION ANALYSIS OF eg FOR LEVEL E( 1) -5.7078 EV ( 1 2p) 0.4278 ( 2 1s) 0.5722 ( 1 2p 1 0.4278 3 1s 0 0.5722 1 2p 1 3 1s 0 1 2p 1 0.2532 3 1s 0 0.1746 0.3976 E( 2) 14.7295 EV ( 1 2p) 0.5722 ( 2 1s) 0.4278 ( 1 2p 1 0.5722 3 1s 0 0.4278 1 2p 1 3 1s 0 1 2p 1 1.1815 3 1s 0 -0.6093 1.0371 CHRG OF eg BLOCK 1 2p 1 3 1s 0 1 2p 1 0.5063 3 1s 0 0.3493 0.7951 NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p 1) 0.8556 ( 3 1s 0) 1.1444 ( CHRG(X ATOM, Y ATOM) ( 1) 0.5063 ( 3) 0.6985 0.7951 MULLIKEN POPULATION ANALYSIS OF eu FOR LEVEL E( 1) -8.1391 EV ( 1 2p) 0.5548 ( 2 1s) 0.4452 ( 1 2p-1 0.5548 4 1s 0 0.4452 1 2p-1 4 1s 0 1 2p-1 0.3714 4 1s 0 0.1834 0.2618 E( 2) 11.8940 EV ( 1 2p) 0.4452 ( 2 1s) 0.5548 ( 1 2p-1 0.4452 4 1s 0 0.5548 1 2p-1 4 1s 0 1 2p-1 1.1573 4 1s 0 -0.7121 1.2669 CHRG OF eu BLOCK 1 2p-1 4 1s 0 1 2p-1 0.7428 4 1s 0 0.3668 0.5236 NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 1 2p-1) 1.1096 ( 4 1s 0) 0.8904 ( CHRG(X ATOM, Y ATOM) ( 1) 0.7428 ( 4) 0.7336 0.5236