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 1 1s 0 1.0000 1 2s 0 0.0000 1 2p-1 0.0000 7 1s 0 0.0000 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.9999 1 2s 0 0.0000 0.0000 1 2p-1 0.0000 0.0000 0.0000 7 1s 0 0.0000 0.0000 0.0000 0.0000 E( 2) -17.5391 EV ( 1 1s) 0.0000 ( 1 2s) 0.8562 ( 1 2p) 0.0821 ( 2 1s) 0.0617 1 1s 0 0.0000 1 2s 0 0.8562 1 2p-1 0.0821 7 1s 0 0.0617 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0058 1 2s 0 -0.0041 0.7548 1 2p-1 -0.0009 0.0537 0.0393 7 1s 0 -0.0007 0.0519 -0.0100 0.0205 E( 3) -9.6572 EV ( 1 1s) 0.0000 ( 1 2s) 0.0112 ( 1 2p) 0.6808 ( 2 1s) 0.3080 1 1s 0 0.0000 1 2s 0 0.0112 1 2p-1 0.6808 7 1s 0 0.3080 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0001 1 2s 0 0.0001 0.0215 1 2p-1 -0.0005 -0.0355 0.6041 7 1s 0 0.0003 0.0252 0.1126 0.1700 E( 4) 8.7346 EV ( 1 1s) 0.0000 ( 1 2s) 0.1325 ( 1 2p) 0.2371 ( 2 1s) 0.6303 1 1s 0 0.0000 1 2s 0 0.1325 1 2p-1 0.2371 7 1s 0 0.6303 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0074 1 2s 0 0.0051 0.9268 1 2p-1 -0.0052 -0.2959 0.9734 7 1s 0 -0.0074 -0.5035 -0.4352 1.5764 CHRG OF a1g BLOCK 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 2.0117 1 2s 0 -0.0079 1.5524 1 2p-1 -0.0028 0.0364 1.2869 7 1s 0 -0.0010 0.1540 0.2052 0.3811 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 ( 1 2p-1 1.0000 1 2p-1 1 2p-1 1.0000 CHRG OF a2g BLOCK 1 2p-1 1 2p-1 0.0000 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 ( 1 2p 0 1.0000 1 2p 0 1 2p 0 1.0000 CHRG OF b2g BLOCK 1 2p 0 1 2p 0 0.0000 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 ( 3 2p 0 1.0000 3 2p 0 3 2p 0 1.0000 CHRG OF e1g BLOCK 3 2p 0 3 2p 0 2.0000 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 1 1s 0 1.0000 1 2s 0 0.0000 3 2p-1 0.0000 1 2p-1 0.0000 7 1s 0 0.0000 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 1.0001 1 2s 0 0.0000 0.0000 3 2p-1 0.0000 0.0000 0.0000 1 2p-1 0.0000 0.0000 0.0000 0.0000 7 1s 0 0.0000 0.0000 0.0000 0.0000 0.0000 E( 2) -11.4920 EV ( 1 1s) 0.0000 ( 1 2s) 0.3817 ( 1 2p) 0.4078 ( 2 1s) 0.2105 1 1s 0 0.0000 1 2s 0 0.3817 3 2p-1 0.3441 1 2p-1 0.0637 7 1s 0 0.2105 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0022 1 2s 0 0.0010 0.1848 3 2p-1 -0.0020 0.1107 0.2177 1 2p-1 -0.0003 0.0200 -0.0027 0.0201 7 1s 0 -0.0009 0.0651 0.0203 0.0265 0.0995 E( 3) -4.8814 EV ( 1 1s) 0.0000 ( 1 2s) 0.0004 ( 1 2p) 0.6766 ( 2 1s) 0.3230 1 1s 0 0.0000 1 2s 0 0.0004 3 2p-1 0.4153 1 2p-1 0.2614 7 1s 0 0.3230 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0001 1 2s 0 0.0000 0.0003 3 2p-1 -0.0006 0.0068 0.4461 1 2p-1 0.0002 -0.0023 0.0100 0.1402 7 1s 0 0.0003 -0.0046 -0.0471 0.1133 0.2611 E( 4) 12.3519 EV ( 1 1s)-0.0001 ( 1 2s) 0.5487 ( 1 2p) 0.1769 ( 2 1s) 0.2745 1 1s 0-0.0001 1 2s 0 0.5487 3 2p-1 0.1683 1 2p-1 0.0086 7 1s 0 0.2745 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0350 1 2s 0 -0.0120 1.6088 3 2p-1 -0.0135 -0.5586 0.6371 1 2p-1 0.0011 0.0571 0.0044 0.0188 7 1s 0 -0.0107 -0.5465 0.0989 -0.0728 0.8057 E( 5) 15.5524 EV ( 1 1s) 0.0000 ( 1 2s) 0.0693 ( 1 2p) 0.7387 ( 2 1s) 0.1920 1 1s 0 0.0000 1 2s 0 0.0693 3 2p-1 0.0723 1 2p-1 0.6664 7 1s 0 0.1920 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0059 1 2s 0 -0.0018 0.2208 3 2p-1 -0.0038 -0.1440 0.3085 1 2p-1 -0.0041 -0.1863 -0.0269 1.4557 7 1s 0 0.0039 0.1806 -0.0614 -0.5720 0.6408 CHRG OF e2g BLOCK 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 2.0048 1 2s 0 0.0020 0.3703 3 2p-1 -0.0052 0.2351 1.3276 1 2p-1 -0.0003 0.0355 0.0148 0.3205 7 1s 0 -0.0013 0.1211 -0.0536 0.2795 0.7212 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 ( 1 2p 0 1.0000 1 2p 0 1 2p 0 1.0000 CHRG OF a2u BLOCK 1 2p 0 1 2p 0 2.0000 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 1 1s 0 1.0001 1 2s 0-0.0001 1 2p-1 0.0000 7 1s 0 0.0000 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 1.0001 1 2s 0 -0.0001 0.0000 1 2p-1 0.0000 0.0000 0.0000 7 1s 0 0.0000 0.0000 0.0000 0.0000 E( 2) -8.1513 EV ( 1 1s) 0.0000 ( 1 2s) 0.2442 ( 1 2p) 0.2535 ( 2 1s) 0.5023 1 1s 0 0.0000 1 2s 0 0.2442 1 2p-1 0.2535 7 1s 0 0.5023 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0005 1 2s 0 0.0009 0.0984 1 2p-1 -0.0006 0.0544 0.0927 7 1s 0 -0.0008 0.0905 0.1071 0.3054 E( 3) 11.8488 EV ( 1 1s)-0.0001 ( 1 2s) 0.5547 ( 1 2p) 0.0308 ( 2 1s) 0.4146 1 1s 0-0.0001 1 2s 0 0.5547 1 2p-1 0.0308 7 1s 0 0.4146 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0279 1 2s 0 -0.0201 1.0022 1 2p-1 0.0032 0.1308 0.0526 7 1s 0 -0.0111 -0.5582 -0.1559 1.1398 E( 4) 21.9405 EV ( 1 1s) 0.0000 ( 1 2s) 0.2012 ( 1 2p) 0.7157 ( 2 1s) 0.0831 1 1s 0 0.0000 1 2s 0 0.2012 1 2p-1 0.7157 7 1s 0 0.0831 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 0.0273 1 2s 0 -0.0148 0.5561 1 2p-1 -0.0187 -0.5731 1.8212 7 1s 0 0.0062 0.2330 -0.5137 0.3577 CHRG OF b1u BLOCK 1 1s 0 1 2s 0 1 2p-1 7 1s 0 1 1s 0 2.0013 1 2s 0 0.0016 0.1968 1 2p-1 -0.0011 0.1088 0.1853 7 1s 0 -0.0016 0.1811 0.2142 0.6109 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 ( 1 2p-1 1.0000 1 2p-1 1 2p-1 1.0000 CHRG OF b2u BLOCK 1 2p-1 1 2p-1 2.0000 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 1 1s 0 1.0000 1 2s 0 0.0000 3 2p-1 0.0000 1 2p-1 0.0000 7 1s 0 0.0000 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 1.0000 1 2s 0 0.0000 0.0000 3 2p-1 0.0000 0.0000 0.0000 1 2p-1 0.0000 0.0000 0.0000 0.0000 7 1s 0 0.0000 0.0000 0.0000 0.0000 0.0000 E( 2) -14.9070 EV ( 1 1s) 0.0000 ( 1 2s) 0.7308 ( 1 2p) 0.1448 ( 2 1s) 0.1244 1 1s 0 0.0000 1 2s 0 0.7308 3 2p-1 0.1448 1 2p-1 0.0000 7 1s 0 0.1244 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0044 1 2s 0 -0.0017 0.5625 3 2p-1 -0.0017 0.0984 0.0394 1 2p-1 0.0000 0.0005 0.0003 0.0001 7 1s 0 -0.0010 0.0710 0.0084 -0.0008 0.0468 E( 3) -6.7997 EV ( 1 1s) 0.0000 ( 1 2s) 0.0198 ( 1 2p) 0.6503 ( 2 1s) 0.3299 1 1s 0 0.0000 1 2s 0 0.0198 3 2p-1 0.0392 1 2p-1 0.6111 7 1s 0 0.3299 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0001 1 2s 0 -0.0001 0.0315 3 2p-1 -0.0002 0.0162 0.0191 1 2p-1 -0.0002 0.0096 0.0171 0.4378 7 1s 0 0.0004 -0.0375 -0.0130 0.1468 0.2333 E( 4) 10.3125 EV ( 1 1s) 0.0000 ( 1 2s) 0.0239 ( 1 2p) 0.4858 ( 2 1s) 0.4903 1 1s 0 0.0000 1 2s 0 0.0239 3 2p-1 0.0988 1 2p-1 0.3870 7 1s 0 0.4903 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0018 1 2s 0 0.0005 0.1440 3 2p-1 0.0022 0.1007 0.1614 1 2p-1 -0.0013 -0.0316 -0.0761 1.0278 7 1s 0 -0.0032 -0.1897 -0.0894 -0.5319 1.3045 E( 5) 16.1111 EV ( 1 1s) 0.0000 ( 1 2s) 0.2255 ( 1 2p) 0.7191 ( 2 1s) 0.0554 1 1s 0 0.0000 1 2s 0 0.2255 3 2p-1 0.7172 1 2p-1 0.0019 7 1s 0 0.0554 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 0.0252 1 2s 0 0.0066 1.5356 3 2p-1 -0.0264 -1.0534 1.6560 1 2p-1 -0.0005 -0.0101 0.0239 0.0099 7 1s 0 -0.0050 -0.2532 0.1171 -0.0213 0.2178 CHRG OF e1u BLOCK 1 1s 0 1 2s 0 3 2p-1 1 2p-1 7 1s 0 1 1s 0 2.0090 1 2s 0 -0.0034 1.1881 3 2p-1 -0.0038 0.2292 0.1171 1 2p-1 -0.0005 0.0203 0.0348 0.8757 7 1s 0 -0.0012 0.0669 -0.0093 0.2919 0.5602 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 ( 3 2p 0 1.0000 3 2p 0 3 2p 0 1.0000 CHRG OF e2u BLOCK 3 2p 0 3 2p 0 0.0000 NO. OF ELECTRONS IN I ORBITAL OF X ATOM ( 3 2p 0) 0.0000 ( CHRG(X ATOM, Y ATOM)