[Gabedit Format] Sphe [Atoms] Angs Li 1 3 0.000000 0.000000 0.262000 H 2 1 0.000000 0.000000 -0.786000 [Basis] 1 0 S 3 1.0 173.289703 0.087075 47.834435 0.274001 14.753627 0.722696 S 1 1.0 5.052147 1.000000 S 1 1.0 1.901550 1.000000 S 1 1.0 0.775515 1.000000 S 1 1.0 0.336355 1.000000 S 1 1.0 0.151659 1.000000 S 1 1.0 0.069296 1.000000 P 1 1.0 0.377864 1.000000 P 1 1.0 0.159554 1.000000 D 1 1.0 0.560493 1.000000 D 1 1.0 0.237378 1.000000 F 1 1.0 0.468426 1.000000 2 0 S 3 1.0 13.007730 0.033495 1.962079 0.234728 0.444529 0.813756 S 1 1.0 0.121949 1.000000 P 1 1.0 1.100000 1.000000 [MO] Ene= -2.421200 Spin= Alpha Occup= 1.000000 1 0.112340 2 0.276320 3 0.346450 4 0.364100 5 0.030510 6 0.018860 7 -0.004740 8 0.000000 9 0.000000 10 0.015470 11 0.000000 12 0.000000 13 -0.000840 14 -0.000730 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.004530 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.002300 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.028960 32 -0.002050 33 0.000000 34 0.000000 35 0.005600 Ene= -0.315850 Spin= Alpha Occup= 1.000000 1 -0.020100 2 -0.056030 3 -0.068570 4 -0.165980 5 0.049900 6 -0.161530 7 0.254620 8 0.000000 9 0.000000 10 -0.113330 11 0.000000 12 0.000000 13 -0.026890 14 0.017620 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.029050 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.002040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.440380 32 0.517970 33 0.000000 34 0.000000 35 0.008560 Ene= 0.061150 Spin= Alpha Occup= 0.000000 1 -0.007360 2 -0.028670 3 0.007310 4 -0.182390 5 0.327840 6 -0.713830 7 2.006500 8 0.000000 9 0.000000 10 0.065300 11 0.000000 12 0.000000 13 -0.038420 14 -0.036670 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.129230 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.005230 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.127170 32 -0.997260 33 0.000000 34 0.000000 35 -0.005710 Ene= 0.228860 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.125780 9 0.000000 10 0.000000 11 1.094660 12 0.000000 13 0.000000 14 0.000000 15 -0.018030 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.068710 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.007640 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.006410 34 0.000000 35 0.000000 Ene= 0.228860 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.125780 10 0.000000 11 0.000000 12 1.094660 13 0.000000 14 0.000000 15 0.000000 16 -0.018030 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.068710 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.007640 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.006410 35 0.000000 Ene= 0.333710 Spin= Alpha Occup= 0.000000 1 -0.024650 2 -0.025600 3 -0.254510 4 0.463030 5 -1.933140 6 3.823420 7 -2.760140 8 0.000000 9 0.000000 10 -0.102530 11 0.000000 12 0.000000 13 0.901310 14 -0.023910 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.080370 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.012940 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.126630 32 0.669740 33 0.000000 34 0.000000 35 0.016970 Ene= 0.429970 Spin= Alpha Occup= 0.000000 1 0.010260 2 0.006100 3 0.126540 4 -0.276780 5 1.131790 6 -2.909330 7 -0.720830 8 0.000000 9 0.000000 10 -0.172280 11 0.000000 12 0.000000 13 2.033840 14 0.032470 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.123240 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.031100 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.089420 32 3.438120 33 0.000000 34 0.000000 35 -0.028430 Ene= 0.584480 Spin= Alpha Occup= 0.000000 1 -0.006610 2 -0.004440 3 -0.076850 4 0.152930 5 -0.608150 6 0.863400 7 -1.249490 8 0.000000 9 0.000000 10 0.321710 11 0.000000 12 0.000000 13 0.150630 14 0.183840 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.957320 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.006550 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.365390 32 1.474230 33 0.000000 34 0.000000 35 -0.007880 Ene= 0.646340 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.050790 9 0.000000 10 0.000000 11 -0.016870 12 0.000000 13 0.000000 14 0.000000 15 -0.224040 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 1.150490 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.004810 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.001810 34 0.000000 35 0.000000 Ene= 0.646340 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.050790 10 0.000000 11 0.000000 12 -0.016870 13 0.000000 14 0.000000 15 0.000000 16 -0.224040 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 1.150490 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.004810 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.001810 35 0.000000 Ene= 0.662460 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 -0.239240 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 1.161140 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.024230 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 0.662460 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 -0.239240 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 1.161140 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.024230 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 0.965950 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 1.650070 9 0.000000 10 0.000000 11 -1.248110 12 0.000000 13 0.000000 14 0.000000 15 0.026710 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.025070 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.004100 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.019870 34 0.000000 35 0.000000 Ene= 0.965950 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 1.650070 10 0.000000 11 0.000000 12 -1.248110 13 0.000000 14 0.000000 15 0.000000 16 0.026710 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.025070 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.004100 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.019870 35 0.000000 Ene= 1.084750 Spin= Alpha Occup= 0.000000 1 0.007170 2 0.043700 3 -0.056070 4 0.347710 5 -0.331370 6 -0.934720 7 -1.424800 8 0.000000 9 0.000000 10 -1.853940 11 0.000000 12 0.000000 13 3.118750 14 0.159780 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.997860 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.051980 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.252220 32 2.800410 33 0.000000 34 0.000000 35 -0.094960 Ene= 1.273370 Spin= Alpha Occup= 0.000000 1 -0.032730 2 -0.218260 3 0.366730 4 -2.720800 5 6.446930 6 -6.184160 7 1.502540 8 0.000000 9 0.000000 10 -0.079010 11 0.000000 12 0.000000 13 0.859930 14 0.236850 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.653680 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.150730 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.437550 32 0.877830 33 0.000000 34 0.000000 35 -0.131120 Ene= 1.490910 Spin= Alpha Occup= 0.000000 1 -0.018060 2 -0.118470 3 0.173010 4 -1.202450 5 2.330010 6 -1.300110 7 0.450820 8 0.000000 9 0.000000 10 -0.536450 11 0.000000 12 0.000000 13 -0.131310 14 -0.417520 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.775840 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.434240 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.918650 32 0.096900 33 0.000000 34 0.000000 35 0.242290 Ene= 1.876500 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.031960 9 0.000000 10 0.000000 11 0.001770 12 0.000000 13 0.000000 14 0.000000 15 -0.046610 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.041940 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.969440 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.056630 34 0.000000 35 0.000000 Ene= 1.876500 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.031960 10 0.000000 11 0.000000 12 0.001770 13 0.000000 14 0.000000 15 0.000000 16 -0.046610 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.041940 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.969440 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.056630 35 0.000000 Ene= 1.921540 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.079740 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 -0.073800 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.998400 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.921540 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.079740 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 -0.073800 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.998400 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.925170 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 1.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.925170 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 1.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.171920 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.003550 10 0.000000 11 0.000000 12 0.039590 13 0.000000 14 0.000000 15 0.000000 16 1.384400 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 -0.930010 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.141840 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 -0.184940 35 0.000000 Ene= 2.171920 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.003550 9 0.000000 10 0.000000 11 0.039590 12 0.000000 13 0.000000 14 0.000000 15 1.384400 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 -0.930010 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.141840 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 -0.184940 34 0.000000 35 0.000000 Ene= 2.213610 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 1.443380 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 -0.890630 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 -0.051140 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.213610 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 1.443380 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 -0.890630 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.051140 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.214100 Spin= Alpha Occup= 0.000000 1 -0.000690 2 0.011180 3 -0.059230 4 0.214030 5 -0.103560 6 -0.899470 7 -0.644170 8 0.000000 9 0.000000 10 -0.141960 11 0.000000 12 0.000000 13 1.255980 14 1.308470 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -1.388090 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.551040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.591070 32 1.494880 33 0.000000 34 0.000000 35 0.090620 Ene= 2.924120 Spin= Alpha Occup= 0.000000 1 -0.012150 2 -0.028070 3 -0.118860 4 0.170640 5 -0.681530 6 2.167080 7 -0.011480 8 0.000000 9 0.000000 10 -0.207030 11 0.000000 12 0.000000 13 -1.498370 14 0.275540 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 1.047880 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -1.130810 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -2.158970 32 -0.835780 33 0.000000 34 0.000000 35 0.483480 Ene= 3.494970 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.289880 10 0.000000 11 0.000000 12 -0.061970 13 0.000000 14 0.000000 15 0.000000 16 0.559110 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.130720 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 -0.732800 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 1.381830 35 0.000000 Ene= 3.494970 Spin= Alpha Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.289880 9 0.000000 10 0.000000 11 -0.061970 12 0.000000 13 0.000000 14 0.000000 15 0.559110 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.130720 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.732800 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 1.381830 34 0.000000 35 0.000000 Ene= 3.942030 Spin= Alpha Occup= 0.000000 1 0.115720 2 -0.146540 3 3.013620 4 -6.979970 5 7.168100 6 -3.616370 7 1.013930 8 0.000000 9 0.000000 10 -0.486200 11 0.000000 12 0.000000 13 -0.108130 14 0.321220 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.176890 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.282040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.948610 32 0.100090 33 0.000000 34 0.000000 35 -0.193060 Ene= 4.931740 Spin= Alpha Occup= 0.000000 1 0.021430 2 0.022170 3 0.335980 4 0.551000 5 -2.718430 6 -0.099830 7 0.145220 8 0.000000 9 0.000000 10 2.764830 11 0.000000 12 0.000000 13 -0.101660 14 -1.861070 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.253140 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.981560 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 3.924630 32 -0.386410 33 0.000000 34 0.000000 35 1.921910 Ene= 11.689320 Spin= Alpha Occup= 0.000000 1 0.068830 2 2.594700 3 -5.488420 4 5.600730 5 -3.899950 6 2.067510 7 -0.561600 8 0.000000 9 0.000000 10 -0.131310 11 0.000000 12 0.000000 13 0.001710 14 0.093280 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.007080 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.031890 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.144860 32 -0.033260 33 0.000000 34 0.000000 35 -0.128480 Ene= 50.904099 Spin= Alpha Occup= 0.000000 1 1.779420 2 -3.183140 3 3.456290 4 -2.873180 5 1.950290 6 -1.034470 7 0.284800 8 0.000000 9 0.000000 10 0.042710 11 0.000000 12 0.000000 13 0.000070 14 -0.032240 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.006510 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.008140 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.039440 32 0.020630 33 0.000000 34 0.000000 35 0.047610 Ene= -2.421200 Spin= Beta Occup= 1.000000 1 0.112340 2 0.276320 3 0.346450 4 0.364100 5 0.030510 6 0.018860 7 -0.004740 8 0.000000 9 0.000000 10 0.015470 11 0.000000 12 0.000000 13 -0.000840 14 -0.000730 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.004530 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.002300 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.028960 32 -0.002050 33 0.000000 34 0.000000 35 0.005600 Ene= -0.315850 Spin= Beta Occup= 1.000000 1 -0.020100 2 -0.056030 3 -0.068570 4 -0.165980 5 0.049900 6 -0.161530 7 0.254620 8 0.000000 9 0.000000 10 -0.113330 11 0.000000 12 0.000000 13 -0.026890 14 0.017620 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.029050 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.002040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.440380 32 0.517970 33 0.000000 34 0.000000 35 0.008560 Ene= 0.061150 Spin= Beta Occup= 0.000000 1 -0.007360 2 -0.028670 3 0.007310 4 -0.182390 5 0.327840 6 -0.713830 7 2.006500 8 0.000000 9 0.000000 10 0.065300 11 0.000000 12 0.000000 13 -0.038420 14 -0.036670 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.129230 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.005230 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.127170 32 -0.997260 33 0.000000 34 0.000000 35 -0.005710 Ene= 0.228860 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.125780 9 0.000000 10 0.000000 11 1.094660 12 0.000000 13 0.000000 14 0.000000 15 -0.018030 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.068710 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.007640 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.006410 34 0.000000 35 0.000000 Ene= 0.228860 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.125780 10 0.000000 11 0.000000 12 1.094660 13 0.000000 14 0.000000 15 0.000000 16 -0.018030 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.068710 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.007640 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.006410 35 0.000000 Ene= 0.333710 Spin= Beta Occup= 0.000000 1 -0.024650 2 -0.025600 3 -0.254510 4 0.463030 5 -1.933140 6 3.823420 7 -2.760140 8 0.000000 9 0.000000 10 -0.102530 11 0.000000 12 0.000000 13 0.901310 14 -0.023910 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.080370 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.012940 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.126630 32 0.669740 33 0.000000 34 0.000000 35 0.016970 Ene= 0.429970 Spin= Beta Occup= 0.000000 1 0.010260 2 0.006100 3 0.126540 4 -0.276780 5 1.131790 6 -2.909330 7 -0.720830 8 0.000000 9 0.000000 10 -0.172280 11 0.000000 12 0.000000 13 2.033840 14 0.032470 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.123240 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.031100 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.089420 32 3.438120 33 0.000000 34 0.000000 35 -0.028430 Ene= 0.584480 Spin= Beta Occup= 0.000000 1 -0.006610 2 -0.004440 3 -0.076850 4 0.152930 5 -0.608150 6 0.863400 7 -1.249490 8 0.000000 9 0.000000 10 0.321710 11 0.000000 12 0.000000 13 0.150630 14 0.183840 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.957320 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.006550 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.365390 32 1.474230 33 0.000000 34 0.000000 35 -0.007880 Ene= 0.646340 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.050790 9 0.000000 10 0.000000 11 -0.016870 12 0.000000 13 0.000000 14 0.000000 15 -0.224040 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 1.150490 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.004810 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.001810 34 0.000000 35 0.000000 Ene= 0.646340 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.050790 10 0.000000 11 0.000000 12 -0.016870 13 0.000000 14 0.000000 15 0.000000 16 -0.224040 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 1.150490 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.004810 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.001810 35 0.000000 Ene= 0.662460 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 -0.239240 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 1.161140 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.024230 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 0.662460 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 -0.239240 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 1.161140 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.024230 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 0.965950 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 1.650070 9 0.000000 10 0.000000 11 -1.248110 12 0.000000 13 0.000000 14 0.000000 15 0.026710 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.025070 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.004100 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.019870 34 0.000000 35 0.000000 Ene= 0.965950 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 1.650070 10 0.000000 11 0.000000 12 -1.248110 13 0.000000 14 0.000000 15 0.000000 16 0.026710 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.025070 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.004100 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.019870 35 0.000000 Ene= 1.084750 Spin= Beta Occup= 0.000000 1 0.007170 2 0.043700 3 -0.056070 4 0.347710 5 -0.331370 6 -0.934720 7 -1.424800 8 0.000000 9 0.000000 10 -1.853940 11 0.000000 12 0.000000 13 3.118750 14 0.159780 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.997860 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.051980 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.252220 32 2.800410 33 0.000000 34 0.000000 35 -0.094960 Ene= 1.273370 Spin= Beta Occup= 0.000000 1 -0.032730 2 -0.218260 3 0.366730 4 -2.720800 5 6.446930 6 -6.184160 7 1.502540 8 0.000000 9 0.000000 10 -0.079010 11 0.000000 12 0.000000 13 0.859930 14 0.236850 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.653680 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.150730 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.437550 32 0.877830 33 0.000000 34 0.000000 35 -0.131120 Ene= 1.490910 Spin= Beta Occup= 0.000000 1 -0.018060 2 -0.118470 3 0.173010 4 -1.202450 5 2.330010 6 -1.300110 7 0.450820 8 0.000000 9 0.000000 10 -0.536450 11 0.000000 12 0.000000 13 -0.131310 14 -0.417520 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.775840 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.434240 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.918650 32 0.096900 33 0.000000 34 0.000000 35 0.242290 Ene= 1.876500 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.031960 9 0.000000 10 0.000000 11 0.001770 12 0.000000 13 0.000000 14 0.000000 15 -0.046610 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.041940 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.969440 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.056630 34 0.000000 35 0.000000 Ene= 1.876500 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.031960 10 0.000000 11 0.000000 12 0.001770 13 0.000000 14 0.000000 15 0.000000 16 -0.046610 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.041940 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.969440 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.056630 35 0.000000 Ene= 1.921540 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.079740 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 -0.073800 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.998400 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.921540 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.079740 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 -0.073800 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.998400 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.925170 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 1.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 1.925170 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 1.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.171920 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.003550 10 0.000000 11 0.000000 12 0.039590 13 0.000000 14 0.000000 15 0.000000 16 1.384400 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 -0.930010 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.141840 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 -0.184940 35 0.000000 Ene= 2.171920 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.003550 9 0.000000 10 0.000000 11 0.039590 12 0.000000 13 0.000000 14 0.000000 15 1.384400 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 -0.930010 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.141840 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 -0.184940 34 0.000000 35 0.000000 Ene= 2.213610 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 1.443380 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 -0.890630 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 -0.051140 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.213610 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 1.443380 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 -0.890630 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 -0.051140 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 0.000000 35 0.000000 Ene= 2.214100 Spin= Beta Occup= 0.000000 1 -0.000690 2 0.011180 3 -0.059230 4 0.214030 5 -0.103560 6 -0.899470 7 -0.644170 8 0.000000 9 0.000000 10 -0.141960 11 0.000000 12 0.000000 13 1.255980 14 1.308470 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -1.388090 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.551040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.591070 32 1.494880 33 0.000000 34 0.000000 35 0.090620 Ene= 2.924120 Spin= Beta Occup= 0.000000 1 -0.012150 2 -0.028070 3 -0.118860 4 0.170640 5 -0.681530 6 2.167080 7 -0.011480 8 0.000000 9 0.000000 10 -0.207030 11 0.000000 12 0.000000 13 -1.498370 14 0.275540 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 1.047880 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -1.130810 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -2.158970 32 -0.835780 33 0.000000 34 0.000000 35 0.483480 Ene= 3.494970 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 0.000000 9 -0.289880 10 0.000000 11 0.000000 12 -0.061970 13 0.000000 14 0.000000 15 0.000000 16 0.559110 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.130720 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 -0.732800 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 0.000000 34 1.381830 35 0.000000 Ene= 3.494970 Spin= Beta Occup= 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -0.289880 9 0.000000 10 0.000000 11 -0.061970 12 0.000000 13 0.000000 14 0.000000 15 0.559110 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.130720 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 -0.732800 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.000000 32 0.000000 33 1.381830 34 0.000000 35 0.000000 Ene= 3.942030 Spin= Beta Occup= 0.000000 1 0.115720 2 -0.146540 3 3.013620 4 -6.979970 5 7.168100 6 -3.616370 7 1.013930 8 0.000000 9 0.000000 10 -0.486200 11 0.000000 12 0.000000 13 -0.108130 14 0.321220 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.176890 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.282040 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.948610 32 0.100090 33 0.000000 34 0.000000 35 -0.193060 Ene= 4.931740 Spin= Beta Occup= 0.000000 1 0.021430 2 0.022170 3 0.335980 4 0.551000 5 -2.718430 6 -0.099830 7 0.145220 8 0.000000 9 0.000000 10 2.764830 11 0.000000 12 0.000000 13 -0.101660 14 -1.861070 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.253140 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.981560 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 3.924630 32 -0.386410 33 0.000000 34 0.000000 35 1.921910 Ene= 11.689320 Spin= Beta Occup= 0.000000 1 0.068830 2 2.594700 3 -5.488420 4 5.600730 5 -3.899950 6 2.067510 7 -0.561600 8 0.000000 9 0.000000 10 -0.131310 11 0.000000 12 0.000000 13 0.001710 14 0.093280 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 -0.007080 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 -0.031890 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 -0.144860 32 -0.033260 33 0.000000 34 0.000000 35 -0.128480 Ene= 50.904099 Spin= Beta Occup= 0.000000 1 1.779420 2 -3.183140 3 3.456290 4 -2.873180 5 1.950290 6 -1.034470 7 0.284800 8 0.000000 9 0.000000 10 0.042710 11 0.000000 12 0.000000 13 0.000070 14 -0.032240 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.006510 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.008140 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 31 0.039440 32 0.020630 33 0.000000 34 0.000000 35 0.047610 [AO] Atom= H Ene= -0.4993 Spin= Alpha Occup= 1.000000 1 0.587784 2 0.501104 3 0.000000 4 0.000000 5 0.000000 Atom = Li Ene= -2.464020 Spin= Alpha Occup= 2.000000 1 0.113160 2 0.278690 3 0.350600 4 0.359460 5 0.033900 6 0.023490 7 -0.007110 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 Atom = Li Ene= -0.190750 Spin= Alpha Occup= 1.000000 1 -0.018640 2 -0.056540 3 -0.046970 4 -0.222880 5 0.185900 6 -0.487270 7 1.368470 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 13 0.000000 14 0.000000 15 0.000000 16 0.000000 17 0.000000 18 0.000000 19 0.000000 20 0.000000 21 0.000000 22 0.000000 23 0.000000 24 0.000000 25 0.000000 26 0.000000 27 0.000000 28 0.000000 29 0.000000 30 0.000000 [FREQ] 3664.260500 [INT] 39.868300 25.949900 [FR-COORD] Li 0.000000 0.000000 0.495108 H 0.000000 0.000000 -1.485325 [FR-NORM-COORD] vibration 1 0.000000 0.000000 0.140000 0.000000 0.000000 -0.990000