Gaussian 09 GINC-KIMIK2133 CBGUSER 000034598 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.2400095999997 0 1 AuxInfo=1/0/N:27,15,13,25,16,10,24,9,23,17,12,20,21,18,19,8,22,7,14,11,26,1,2,3,6,5,4/E:(12,13)(14,15)(22,23,24)/CRV:4.3,7.3,9.3,16.3,17.3,18.3,19.3,20.3/rA:55FFFNNNC3C3CCC3CCC3CCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s8;s4;s9;s4s11;s10s13;s12;s5s16;s5;s5;s6s18;s6s19;s11;s14;s22;s23s24;s1s2s3s22;s6;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17570.inp" -scrdir="/scratch/" chk=000034598.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 27 27 26 26 26 7 12 14 17 18 19 20 21 27 8 9 10 11 13 28 29 15 30 31 14 22 16 32 33 15 34 35 23 36 37 17 38 39 40 41 20 42 43 21 44 45 46 47 48 49 24 26 25 50 25 51 52 53 54 55 1.364 1.3638 1.363 1.3649 1.4479 1.3788 1.4615 1.4678 1.468 1.4681 1.4681 1.4615 1.3792 1.4863 1.4908 1.4234 1.54 1.0965 1.0948 1.5411 1.0964 1.0921 1.3993 1.4096 1.5284 1.0958 1.0955 1.5406 1.0958 1.0979 1.3997 1.0959 1.0978 1.5272 1.0942 1.0972 1.0979 1.0974 1.5325 1.0934 1.0984 1.5325 1.0986 1.0968 1.0969 1.0986 1.0986 1.0968 1.3995 1.4964 1.3976 1.0847 1.3932 1.0872 1.0871 1.0957 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 7 7 12 17 17 18 20 20 21 4 4 8 7 7 10 7 7 7 13 13 28 8 8 8 15 15 30 8 8 14 4 4 4 16 16 32 9 9 9 15 15 34 4 4 11 10 10 10 13 13 36 12 12 12 17 17 38 5 5 5 16 16 40 5 5 5 20 20 42 5 5 5 21 21 44 6 6 6 18 18 46 6 6 6 19 19 48 11 11 24 14 14 25 22 22 25 23 23 24 1 1 1 2 2 3 6 6 6 53 53 54 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 14 14 18 19 19 21 27 27 8 9 9 10 11 11 13 28 29 28 29 29 15 30 31 30 31 31 14 22 22 16 32 33 32 33 33 15 34 35 34 35 35 11 23 23 13 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 24 26 26 25 50 50 25 51 51 24 52 52 2 3 22 3 22 22 53 54 55 54 55 55 125.3651 109.6835 124.95 110.8148 110.8012 110.4151 110.4457 110.8054 110.8055 108.5599 125.0421 126.3823 122.3009 107.3705 130.3184 109.7048 109.1251 111.7488 109.2634 109.1199 107.8309 111.1772 108.9061 111.4165 109.2954 108.0429 107.9283 106.9448 134.3777 118.6775 112.1112 108.1157 108.2829 110.7747 111.0846 106.2391 112.1782 109.4411 109.4077 109.9622 108.7737 106.9342 107.4402 129.9861 122.5737 112.1833 109.4126 109.4307 109.917 108.8034 106.9516 111.0385 106.4333 110.1584 111.9118 110.1737 106.9874 110.3403 111.2202 109.4789 110.0741 108.413 107.2206 110.8422 111.9708 111.1668 105.0216 109.8373 107.7825 110.8595 110.9023 109.7895 109.623 108.2597 107.3039 110.8505 109.6745 110.8634 108.3643 109.685 107.3038 110.8775 110.884 109.7424 109.6129 108.3194 107.303 119.2869 122.9275 117.7854 117.6495 122.0542 120.2956 120.7833 120.989 118.2277 121.0291 119.3912 119.5796 105.3287 105.7696 113.4309 105.7848 113.3967 112.4292 110.533 112.2512 110.5381 108.3353 106.6526 108.3331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 12 12 14 14 7 7 7 14 14 14 7 7 12 12 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 21 21 21 27 27 27 20 20 20 27 27 27 20 20 20 21 21 21 4 4 9 9 4 4 4 8 8 8 7 7 7 11 11 11 7 7 10 10 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 22 22 8 8 14 14 4 4 4 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 4 4 11 11 12 12 12 38 38 38 39 39 39 5 5 5 42 42 42 43 43 43 5 5 5 44 44 44 45 45 45 11 11 26 26 11 11 11 24 24 24 14 14 50 50 22 22 51 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 27 27 27 27 27 27 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 8 9 8 9 16 32 33 16 32 33 11 23 11 23 16 40 41 16 40 41 20 42 43 20 42 43 21 44 45 21 44 45 18 46 47 18 46 47 19 48 49 19 48 49 53 54 55 53 54 55 10 11 10 11 13 28 29 13 28 29 15 30 31 15 30 31 14 22 14 22 15 34 35 15 34 35 15 34 35 13 36 37 13 36 37 13 36 37 4 23 4 23 24 26 24 26 17 38 39 17 38 39 17 38 39 10 36 37 10 36 37 10 36 37 25 50 25 50 5 40 41 5 40 41 5 40 41 6 46 47 6 46 47 6 46 47 6 48 49 6 48 49 6 48 49 25 51 25 51 1 2 3 1 2 3 24 52 24 52 23 52 23 52 -179.2811 -0.6479 0.3026 178.9358 -90.4727 31.9211 146.6271 90.0056 -147.6006 -32.8947 -0.1401 179.8411 179.4457 -0.5731 -61.401 61.0533 179.3606 175.669 -61.8767 56.4306 -179.9674 63.1194 -57.5017 -56.8142 -173.7273 65.6515 179.9256 57.9045 -60.5065 56.7644 -65.2567 176.3324 -56.7023 -176.3206 65.3646 -179.8758 60.506 -57.8089 56.6582 -65.3497 176.2813 179.8316 57.8236 -60.5454 -177.4431 61.4803 -59.597 59.5915 -61.4852 177.4375 -179.2912 -0.3397 2.0988 -178.9496 166.0485 -74.2752 44.8864 -15.5611 104.1152 -136.7231 -16.2079 104.274 -136.7887 165.1045 -74.4136 44.5237 0.2514 -179.664 179.0891 -0.8263 43.1765 165.5105 -77.6274 -76.4153 45.9187 162.7809 165.9093 -71.7567 45.1054 44.1904 166.4501 -76.67 -76.0614 46.1983 163.0781 166.7409 -70.9994 45.8805 -0.0706 179.9466 179.8606 -0.1223 -179.9761 0.16 0.1161 -179.7478 -179.5176 -57.4914 58.1513 59.6128 -178.361 -62.7183 -58.2151 63.8111 179.4538 -60.1399 177.8875 61.0818 177.8226 55.85 -60.9557 61.0293 -60.9432 -177.749 -179.9355 -0.2444 0.0432 179.7343 -179.1224 57.7529 -59.239 62.0995 -61.0252 -178.0171 -56.8003 -179.9249 63.0832 57.031 177.4312 -65.7215 178.1393 -61.4604 55.3868 -66.2046 54.1957 171.0429 -56.9313 65.8161 -177.4029 65.8342 -171.4184 -54.6375 -177.412 -54.6646 62.1164 -0.0357 -179.986 179.8352 -0.1152 179.8712 -60.0338 59.9163 0.0054 120.1004 -119.9496 0.0417 179.9202 -179.6551 0.2234 -0.0451 -179.9234 179.9066 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 18839 LenP2D= 57188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00246 0.00381 0.00500 0.00543 0.00655 0.00766 0.00840 0.00872 0.00902 0.01110 0.01264 0.01387 0.01438 0.01572 0.01714 0.01767 0.01919 0.02025 0.02060 0.02106 0.02132 0.02136 0.02152 0.02532 0.02599 0.02766 0.02934 0.02977 0.03593 0.04026 0.04179 0.04352 0.04366 0.04468 0.04562 0.04816 0.04859 0.04904 0.05248 0.05428 0.05447 0.05577 0.05663 0.05843 0.05990 0.06149 0.06174 0.07088 0.07375 0.07525 0.07744 0.08024 0.08098 0.08123 0.08735 0.08898 0.09015 0.09030 0.09058 0.09108 0.09157 0.09214 0.09480 0.09606 0.09654 0.10280 0.11266 0.11419 0.11732 0.12165 0.12576 0.12708 0.12878 0.14298 0.15750 0.15816 0.15957 0.15985 0.15999 0.16005 0.16021 0.16386 0.18467 0.18798 0.19541 0.20364 0.21484 0.21835 0.22127 0.23036 0.23656 0.23909 0.24375 0.24470 0.24951 0.24968 0.25038 0.25185 0.26069 0.27303 0.27781 0.27882 0.27996 0.29166 0.29630 0.30132 0.30353 0.32424 0.32665 0.33317 0.33432 0.33581 0.33818 0.33830 0.33850 0.33907 0.33935 0.33947 0.33966 0.33986 0.34004 0.34023 0.34039 0.34084 0.34088 0.34095 0.34119 0.34135 0.34150 0.34167 0.34171 0.34215 0.34260 0.34329 0.34466 0.34740 0.34913 0.35174 0.35418 0.35459 0.35933 0.36207 0.36645 0.38577 0.38874 0.40133 0.40728 0.42740 0.44347 0.44960 0.45605 0.46003 0.47196 0.48014 0.49865 0.50558 0.50919 0.52260 RFO step: Lambda=-4.62025708D-08. 1 2 3 0.00356396 0.00000778 0.00000000 0.00000529 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 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0.00002 0.00005 0.00014 -0.00011 -0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00004 0.00001 -0.00007 0.00008 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00015 0.00015 0.00000 0.00001 -0.00014 -0.00024 -0.00026 0.00002 -0.00008 -0.00010 0.00002 -0.00001 -0.00012 -0.00014 -0.00224 -0.00211 -0.00210 -0.00236 -0.00223 -0.00222 -0.00033 -0.00040 -0.00041 -0.00008 -0.00015 -0.00016 0.00027 0.00023 0.00019 0.00014 0.00011 0.00007 0.00009 0.00010 0.00013 -0.00003 -0.00001 0.00002 0.00002 0.00009 0.00003 0.00009 0.00017 0.00010 -0.00023 -0.00025 -0.00023 -0.00032 -0.00035 -0.00033 -0.00005 -0.00002 -0.00005 -0.00002 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 0.00003 0.00005 0.00006 0.00008 -0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00208 -0.00196 -0.00201 -0.00197 -0.00186 -0.00191 -0.00195 -0.00184 -0.00189 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00191 -0.00198 -0.00196 -0.00208 -0.00215 -0.00213 -0.00195 -0.00203 -0.00201 -0.00006 -0.00008 -0.00011 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00011 -0.00015 -0.00013 -0.00004 -0.00007 -0.00006 -0.00006 -0.00010 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 2.67321 2.70687 2.69997 2.65985 2.77773 2.64473 2.80013 2.80839 2.80906 2.79927 2.79952 2.78726 2.64679 2.84497 2.86221 2.73975 2.93344 2.09951 2.09486 2.92978 2.09475 2.08712 2.73759 2.70243 2.92507 2.08830 2.09190 2.92361 2.09041 2.09376 2.66248 2.09053 2.09559 2.91528 2.08949 2.09005 2.12330 2.09560 2.90515 2.08680 2.11695 2.90405 2.11592 2.09087 2.09063 2.11770 2.11766 2.09063 2.66872 2.82602 2.66358 2.06978 2.68041 2.06606 2.06841 2.08801 2.11645 2.08803 2.20298 1.89074 2.18676 1.97468 1.95064 1.91906 1.92513 1.96310 1.96440 1.92129 2.16296 2.19890 2.12579 1.86325 2.29415 1.91357 1.92381 1.94082 1.91114 1.91699 1.85672 1.93385 1.92007 1.93324 1.91494 1.91317 1.84664 1.86612 2.37306 2.04399 1.97396 1.89069 1.89356 1.91898 1.92115 1.86180 1.94234 1.90873 1.90639 1.92885 1.90547 1.87054 1.88320 2.25234 2.14763 1.95211 1.91016 1.91107 1.91920 1.90226 1.86706 1.94426 1.89577 1.91886 1.93699 1.89739 1.86912 1.97180 1.94930 1.87129 1.90906 1.89708 1.86095 1.93001 1.90835 1.93828 1.89882 1.89924 1.88825 1.92875 1.94642 1.89542 1.89530 1.90979 1.88751 1.92989 1.89756 1.94654 1.90755 1.89685 1.88462 1.92480 1.94705 1.89808 1.89735 1.91007 1.88587 2.09321 2.11899 2.07098 2.05903 2.12167 2.10249 2.11503 2.08154 2.08661 2.10747 2.09256 2.08315 1.83659 1.84164 1.98085 1.82948 1.97984 1.98072 1.91448 1.97821 1.91429 1.88519 1.88466 1.88448 3.08390 -0.06594 0.01829 -3.13155 -1.60433 0.52749 2.54222 1.44887 -2.70250 -0.68777 -0.01243 3.13386 -3.07893 0.06737 -1.20183 0.95914 2.99174 2.90377 -1.21844 0.81416 3.08798 0.99760 -1.08484 -1.00060 -3.09098 1.10977 -3.06674 1.10646 -0.97178 1.00823 -1.10176 3.10319 -1.00577 -3.10002 1.10704 3.06859 0.97434 -1.10178 1.01114 -1.09918 3.10572 -3.06395 1.10892 -0.96937 -3.08561 1.08905 -1.01842 1.01000 -1.09851 3.07720 3.12597 -0.01644 -0.00717 3.13361 2.89848 -1.27965 0.77514 -0.25269 1.85237 -2.37603 -0.26490 1.85564 -2.39211 2.87773 -1.28492 0.75052 0.00847 -3.13031 -3.13405 0.01036 0.77960 2.91560 -1.32550 -1.33312 0.80288 2.84496 2.91717 -1.23001 0.81207 0.80227 2.93356 -1.30823 -1.32128 0.81001 2.85141 2.94119 -1.21071 0.83069 0.00243 3.13966 -3.14137 -0.00413 -3.13978 -0.00228 0.00484 -3.14084 -3.10131 -0.96264 1.07737 1.06596 -3.07855 -1.03854 -0.98014 1.15854 -3.08464 -1.10380 3.05329 1.01180 3.05504 0.92895 -1.11254 1.00184 -1.12425 3.11745 3.13654 -0.00699 0.00028 3.13994 -2.99397 1.10626 -0.91926 1.17443 -1.00852 -3.03404 -0.87691 -3.05986 1.19781 1.00359 3.09184 -1.13846 3.09969 -1.09525 0.95764 -1.12982 0.95842 3.01131 -1.01663 1.12312 -3.10396 1.12352 -3.01992 -0.96381 -3.10294 -0.96318 1.09292 -0.00191 -3.14059 -3.13953 0.00498 3.07828 -1.10979 0.97582 -0.06735 2.02776 -2.16982 0.00289 -3.14095 -3.13679 0.00255 -0.00213 -3.14148 3.13653 -0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.016802 0.003564 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.558823e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 27 27 26 26 26 7 12 14 17 18 19 20 21 27 8 9 10 11 13 28 29 15 30 31 14 22 16 32 33 15 34 35 23 36 37 17 38 39 40 41 20 42 43 21 44 45 46 47 48 49 24 26 25 50 25 51 52 53 54 55 1.4146 1.4324 1.4288 1.4075 1.4699 1.3995 1.4818 1.4861 1.4865 1.4813 1.4814 1.475 1.4006 1.5055 1.5146 1.4498 1.5523 1.111 1.1085 1.5504 1.1085 1.1045 1.4487 1.4301 1.5479 1.1051 1.107 1.5471 1.1062 1.108 1.4089 1.1063 1.1089 1.5427 1.1057 1.106 1.1236 1.1089 1.5373 1.1043 1.1202 1.5368 1.1197 1.1064 1.1063 1.1206 1.1206 1.1063 1.4122 1.4955 1.4095 1.0953 1.4184 1.0933 1.0946 1.1049 1.12 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 7 7 12 17 17 18 20 20 21 4 4 8 7 7 10 7 7 7 13 13 28 8 8 8 15 15 30 8 8 14 4 4 4 16 16 32 9 9 9 15 15 34 4 4 11 10 10 10 13 13 36 12 12 12 17 17 38 5 5 5 16 16 40 5 5 5 20 20 42 5 5 5 21 21 44 6 6 6 18 18 46 6 6 6 19 19 48 11 11 24 14 14 25 22 22 25 23 23 24 1 1 1 2 2 3 6 6 6 53 53 54 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 14 14 18 19 19 21 27 27 8 9 9 10 11 11 13 28 29 28 29 29 15 30 31 30 31 31 14 22 22 16 32 33 32 33 33 15 34 35 34 35 35 11 23 23 13 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 24 26 26 25 50 50 25 51 51 24 52 52 2 3 22 3 22 22 53 54 55 54 55 55 126.2251 108.3312 125.2878 113.1418 111.751 109.9555 110.3001 112.4777 112.5478 110.0815 123.9288 125.9878 121.799 106.7565 131.4444 109.6394 110.2255 111.2005 109.5 109.836 106.3827 110.8022 110.011 110.7664 109.7184 109.6164 105.8047 106.9208 135.9669 117.1121 113.0982 108.3323 108.4898 109.9522 110.0715 106.6739 111.288 109.3619 109.2285 110.5146 109.1758 107.1736 107.8998 129.0493 123.0503 111.8484 109.444 109.496 109.9621 108.9911 106.9744 111.3963 108.6138 109.9434 110.9804 108.7159 107.0974 112.9806 111.6853 107.2137 109.3733 108.7008 106.626 110.5806 109.338 111.0586 108.7928 108.8205 108.1882 110.513 111.5171 108.5989 108.5915 109.4244 108.1473 110.5752 108.7227 111.5267 109.295 108.68 107.983 110.2839 111.5569 108.7508 108.7138 109.4384 108.0501 119.932 121.4094 118.6582 117.9735 121.5632 120.4632 121.1822 119.2637 119.5539 120.7492 119.895 119.3557 105.2292 105.5174 113.4947 104.8218 113.4367 113.487 109.6909 113.3422 109.6812 108.0133 107.9833 107.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 12 12 14 14 7 7 7 14 14 14 7 7 12 12 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 21 21 21 27 27 27 20 20 20 27 27 27 20 20 20 21 21 21 4 4 9 9 4 4 4 8 8 8 7 7 7 11 11 11 7 7 10 10 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 22 22 8 8 14 14 4 4 4 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 4 4 11 11 12 12 12 38 38 38 39 39 39 5 5 5 42 42 42 43 43 43 5 5 5 44 44 44 45 45 45 11 11 26 26 11 11 11 24 24 24 14 14 50 50 22 22 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 27 27 27 27 27 27 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 8 9 8 9 16 32 33 16 32 33 11 23 11 23 16 40 41 16 40 41 20 42 43 20 42 43 21 44 45 21 44 45 18 46 47 18 46 47 19 48 49 19 48 49 53 54 55 53 54 55 10 11 10 11 13 28 29 13 28 29 15 30 31 15 30 31 14 22 14 22 15 34 35 15 34 35 15 34 35 13 36 37 13 36 37 13 36 37 4 23 4 23 24 26 24 26 17 38 39 17 38 39 17 38 39 10 36 37 10 36 37 10 36 37 25 50 25 50 5 40 41 5 40 41 5 40 41 6 46 47 6 46 47 6 46 47 6 48 49 6 48 49 6 48 49 25 51 25 51 1 2 3 1 2 3 24 52 24 52 23 52 23 176.6863 -3.7863 1.0477 -179.4249 -91.913 30.2363 145.6732 83.0133 -154.8374 -39.4005 -0.7131 179.5575 -176.4029 3.8677 -68.7314 55.0754 171.5341 166.5094 -69.6838 46.7749 176.9472 57.1814 -62.133 -57.3255 -177.0914 63.5942 -175.7265 63.3823 -55.6901 57.7589 -63.1323 177.7953 -57.6313 -177.6241 63.4213 175.8192 55.8264 -63.1282 57.933 -62.9835 177.9427 -175.5567 63.5268 -55.5469 -176.7796 62.4127 -58.3379 57.8875 -62.9202 176.3292 179.1076 -0.9407 -0.4078 179.5439 166.0661 -73.3238 44.407 -14.4825 106.1277 -136.1416 -15.1761 106.3222 -137.0562 164.8856 -73.6161 43.0055 0.4833 -179.356 -179.5715 0.5892 44.6695 167.0528 -75.9447 -76.3798 46.0034 163.0059 167.1438 -70.473 46.5295 45.9634 168.0776 -74.9594 -75.7069 46.4073 163.3703 168.5147 -69.3711 47.5919 0.1408 179.8901 -179.9847 -0.2354 -179.8964 -0.1304 0.2763 -179.9577 -177.5731 -55.0428 61.8438 61.1883 -176.2814 -59.3949 -56.0458 66.4845 -176.629 -63.241 174.9422 57.9743 175.0437 53.2269 -63.741 57.4043 -64.4125 178.6196 179.7085 -0.4018 0.0157 179.9054 -171.4327 63.4977 -52.557 67.4087 -57.6609 -173.7155 -50.1313 -175.2009 68.7444 57.5049 177.1537 -65.2226 177.598 -62.7532 54.8706 -64.7358 54.913 172.5368 -58.242 64.3587 -177.8362 64.375 -173.0243 -55.2191 -177.7815 -55.1808 62.6244 -0.1093 -179.942 -179.8817 0.2856 176.3767 -63.582 55.9149 -3.8545 116.1868 -124.3163 0.1656 -179.9634 -179.7254 0.1455 -0.1217 -179.9934 179.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2400095999997 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-0.05018 0.00327 0.04191 -0.09507 -0.23936 0.33035 -0.06647 0.18087 -0.67093 0.45452 -0.09671 0.06692 0.09518 0.11260 -0.01119 -0.35686 0.07653 0.03554 0.59435 -0.00624 -0.09347 -0.10622 0.08296 0.23828 0.05899 0.00521 0.37545 -0.17472 0.06636 -0.09924 -0.59142 -0.20432 -0.10542 -0.14411 -0.14500 -0.07787 0.04231 0.05013 0.03541 -0.04716 -0.00675 -0.04177 -0.14116 -0.17411 -0.03879 -0.00109 0.00012 0.00043 0.00099 -0.00060 0.01087 0.00710 -0.00910 -0.00277 0.00330 0.00891 -0.00186 0.00278 0.00115 -0.00026 -0.00513 0.00088 -0.00028 0.00113 0.00000 0.00002 0.00004 -0.00009 0.00001 0.00767 -0.00416 0.00053 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00050 0.00003 0.00000 0.00004 0.00004 0.00018 0.00003 0.00090 -0.00020 0.00034 -0.00086 0.00004 0.00006 0.00318 0.00002 0.00003 0.00031 0.00001 0.00003 0.00003 0.00007 0.00002 -0.00003 -0.00013 0.00009 0.00011 -0.00126 0.00062 -0.00028 -0.00006 -0.00023 -0.00012 0.00121 0.00455 -0.00187 0.00173 0.00599 0.00073 0.00785 0.00544 0.00827 0.01307 0.00312 -0.00196 0.01130 -0.00112 -0.00002 -0.00152 -0.00106 -0.01162 -0.00369 -0.00572 0.01303 -0.00694 -0.01797 -0.01731 -0.02025 -0.04983 0.01726 -0.00761 0.00264 0.01520 0.02408 -0.00941 -0.00076 0.02105 -0.01620 -0.00542 -0.01748 -0.07224 0.00309 -0.03891 -0.03350 -0.03716 0.05408 -0.00215 -0.04805 -0.01560 -0.04592 0.01194 -0.00345 0.08829 -0.03516 -0.04948 0.02745 -0.07430 -0.04259 -0.01212 -0.03624 -0.00043 0.00541 -0.00223 -0.00136 0.00682 -0.01199 -0.06775 -0.00085 0.00077 -0.00308 0.11686 0.09506 -0.22725 -0.30616 0.34232 0.01001 0.19382 -0.18017 -0.00188 0.02202 -0.03940 0.00043 -0.36965 0.10470 -0.00684 -0.33656 -0.35472 -0.31415 0.14311 -0.35434 -0.16299 -0.28398 0.06084 0.12915 0.49200 0.49112 -0.12772 0.14680 0.01089 -0.10333 -0.53337 0.62126 -0.03697 0.20678 -0.03514 0.60421 -0.24570 0.22612 0.22129 -0.30666 -0.45817 0.40617 -0.44557 -0.76507 -0.18431 0.32390 0.02187 0.38388 -0.16744 0.61386 0.06807 0.01499 -0.05794 -0.41351 0.21833 0.07225 -0.16091 0.23024 -0.18171 -0.42958 0.73291 0.00273 -0.61550 0.31486 -0.11724 -0.19556 0.19065 -0.16346 -0.36852 0.17613 -0.61511 0.38008 0.19638 -0.14755 -0.70097 0.47461 0.00509 0.71270 0.00050 0.09701 0.38440 0.06935 0.42062 -0.30976 -0.01210 0.47273 -0.08507 0.00434 -0.40586 -0.22639 -0.30345 -0.42533 -0.07355 0.65555 -0.10790 0.17261 -0.12616 0.22427 -0.02239 -0.10705 -0.56644 -0.26065 0.15819 0.10370 0.09190 0.05450 -0.47512 0.54245 0.08546 0.33601 -0.21295 0.27442 -0.05354 -0.45169 0.19160 -0.02520 0.32266 -0.00666 0.18407 0.05785 -0.14538 0.12488 0.04886 0.01187 0.19363 0.08416 -0.78069 -0.18886 -0.37026 0.34381 0.31665 0.16957 0.18038 0.15634 0.06534 -0.34750 -1.06807 -0.35949 -0.65286 0.43635 0.33559 -0.19610 -0.10716 0.12078 -0.12415 0.00668 0.02477 0.21068 0.00893 0.12474 0.28197 0.45536 -0.61199 0.12380 -0.31495 1.33204 -0.89351 0.27576 -0.09177 -0.12193 -0.19993 0.04484 0.67426 -0.13484 -0.21625 -1.25149 -0.23040 0.21609 0.42965 -0.10530 -0.27228 0.04585 -0.07114 -0.32810 0.24711 -0.25016 -0.21939 0.84187 0.09005 0.21346 0.15906 0.08856 0.05722 -0.18435 -0.06523 -0.11156 0.09067 0.08736 -0.12622 -0.00422 0.13505 0.02699 0.00424 0.00138 -0.00397 -0.00650 0.00284 -0.04160 -0.02335 0.03343 0.01843 -0.06815 -0.09532 0.03271 -0.05035 -0.01875 0.00342 0.05019 -0.01620 -0.00294 -0.00500 -0.00017 -0.00108 -0.00010 -0.00038 0.00138 0.03753 -0.00327 0.00099 0.00020 0.00015 0.00039 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 5.6621 2.0607 1.7522 6.2750 -177.6602 -151.0491 -159.0442 -3.3735 -4.0679 0.4887 -15.0757 11.5354 3.5403 -3.3735 -4.0679 0.4887 94.6527 -22.3691 2.9048 -50.4462 46.6566 -9.3572 -5.1581 -3.2723 9.3018 27.0893 -16122.3382 -3012.4554 -1099.3755 132.0245 -246.5319 120.4883 -14.2725 54.2716 10.0469 -3228.4275 -2832.7394 -692.0895 69.9439 -6.1076 -5.4716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2400095999997 AuxInfo=1/0/N:27,15,13,25,16,10,24,9,23,17,12,20,21,18,19,8,22,7,14,11,26,1,2,3,6,5,4/E:(12,13)(14,15)(22,23,24)/CRV:4.3,7.3,9.3,16.3,17.3,18.3,19.3,20.3/rA:55FFFNNNC3C3CCC3CCC3CCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s8;s4;s9;s4s11;s10s13;s12;s5s16;s5;s5;s6s18;s6s19;s11;s14;s22;s23s24;s1s2s3s22;s6;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317655 0.0710760 0.0641370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 18612 LenP2D= 56333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1278.71856279455 -1278.84227091809 -0.123708123542 -1279.16985026784 -0.327579349743 -1279.17992848194 -0.010078214107 -1279.20316009924 -0.023231617300 -1279.20545584410 -0.002295744858 -1279.20556366671 -0.000107822610 -1279.20558650473 -0.000022838016 -1279.20539208753 0.000194417198 -1279.20539178759 0.000000299944 -1279.20539325926 -0.000001471673 -1279.20539356444 -0.000000305179 -1279.20539361859 -0.000000054146 -1279.20539361996 -0.000000001370 -1279.20539362024 -0.000000000281 -1279.20539362016 0.000000000076 -1279.20539362018 -0.000000000015 -1279.20539362 17 1.274837212350e+03 -8.060671242236e+03 2.971531507323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 4160749568 MDV= 2739882566 LenX= 2739882566 LenY= 2739775849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22764586e+00 8.10727094e-01 6.89384475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020509059 -0.038461325 -0.002287066 -0.028962985 0.032452120 0.026506162 0.006841497 0.017870445 -0.047931855 0.023316305 -0.009567524 0.017940000 -0.001179278 0.005332472 -0.003812305 0.003866638 -0.005849879 0.003305157 -0.007907347 0.013412943 -0.007908811 -0.015060572 0.009947151 -0.008230748 -0.003453247 0.002183137 -0.002747063 -0.000842132 0.008728108 -0.001151485 -0.026185032 0.003413095 -0.013623733 0.001263105 0.004006524 0.002939189 -0.003674664 0.000465181 -0.001514175 0.018775546 -0.014680526 0.011457468 0.004491614 -0.000748891 0.000321315 -0.005054039 -0.000799960 0.007409540 -0.008145245 0.006353706 -0.012098985 0.008141205 -0.000905734 -0.017103181 0.006773752 0.004570264 -0.008694924 -0.001581858 -0.005158802 0.011076794 -0.002377566 -0.002625383 0.010851758 -0.008086693 -0.011302990 -0.000232979 0.004901898 -0.000166068 0.002280815 -0.011743709 -0.003102305 -0.004904062 0.014224676 -0.007630373 0.008589194 0.035203920 -0.008477806 0.018270986 0.005522769 -0.008229165 0.004983203 0.001623405 0.005295797 0.007820060 0.008426432 0.000956567 -0.000147319 -0.003650872 -0.001196815 -0.007818963 -0.006609050 -0.003009315 -0.000612504 0.001975303 0.006082036 0.002720900 0.002683679 -0.004857316 0.004856605 0.001387263 0.006727280 0.000722332 0.002354169 -0.001834238 -0.005911433 -0.003409471 0.004025049 -0.004109912 -0.002272968 0.001619833 0.006681502 0.001097540 -0.005628288 -0.003109170 0.001263733 0.003926823 -0.003402682 -0.000031958 -0.010225365 0.012203672 0.002750207 0.006414313 0.002430521 -0.007651613 0.002564028 0.000017648 0.002214670 -0.010014134 0.008881040 0.003848682 -0.009082433 0.009314766 -0.002097069 0.006409552 0.001824974 0.001651956 -0.006176207 -0.001642307 -0.004141999 0.009316321 -0.009542310 -0.002757519 0.010670461 -0.008574830 0.006388678 -0.001071697 0.002108628 0.006320604 -0.001184622 0.003319622 -0.004680754 -0.001144206 -0.002002751 0.001014809 -0.004993885 0.001615597 0.005104365 0.002108557 0.003311663 0.000386881 0.008906176 -0.012113107 -0.001748599 -0.005632682 -0.002532453 0.047931855 0.010038823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.23006724065 -1279.23032654052 -0.000259299877 -1279.23032572136 0.000000819161 -1279.23019589355 0.000129827813 -1279.23019604995 -0.000000156406 -1279.23019652039 -0.000000470435 -1279.23019706466 -0.000000544274 -1279.23019709414 -0.000000029479 -1279.23019709490 -0.000000000760 -1279.23019709502 -0.000000000116 -1279.23019709502 -0.000000000003 -1279.23019710 11 1.272955437112e+03 -7.970505108693e+03 2.927721512818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 4160749568 MDV= 2739882566 LenX= 2739882566 LenY= 2739775849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.291185 -24.283798 -24.282962 -14.049610 -13.994336 -13.989709 -10.135537 -9.953726 -9.942418 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0.072873 0.077695 0.085441 0.090405 0.095317 0.099560 0.104929 0.108703 0.110544 0.113421 0.124863 0.125773 0.129344 0.129715 0.133356 0.140156 0.143182 0.144215 0.147851 0.151436 0.156030 0.157504 0.163514 0.165197 0.167312 0.173611 0.175973 0.177464 0.182595 0.184343 0.187188 0.189878 0.194027 0.195989 0.199709 0.201454 0.206313 0.210732 0.213753 0.218442 0.220079 0.223657 0.228233 0.231267 0.238328 0.245506 0.248751 0.250984 0.256595 0.262749 0.267820 0.272574 0.278313 0.279622 0.287083 0.291932 0.295688 0.301756 0.308140 0.312013 0.314458 0.321796 0.332046 0.333389 0.334996 0.345114 0.346755 0.349316 0.350307 0.353795 0.359671 0.365260 0.367160 0.368277 0.371698 0.378852 0.382853 0.387177 0.393675 0.398240 0.402730 0.406825 0.415901 0.418792 0.425785 0.433901 0.437411 0.443471 0.449071 0.458358 0.463683 0.467959 0.482534 0.482893 0.490025 0.503815 0.511544 0.513306 0.531434 0.537535 0.547037 0.563164 0.567370 0.573322 0.587119 0.594840 0.600147 0.608752 0.615006 0.623511 0.632380 0.641816 0.649368 0.669023 0.676731 0.718193 0.746787 0.748987 0.768772 0.782139 0.796914 0.815709 0.826055 0.833085 0.844822 0.854314 0.857301 0.864591 0.884986 0.888018 0.905503 0.910368 0.920455 0.931928 0.939974 0.945380 0.953647 0.954505 0.965735 0.969669 0.974949 0.982984 0.994401 1.000206 1.006097 1.010671 1.031359 1.032513 1.050757 1.052938 1.061889 1.076756 1.082729 1.089397 1.096473 1.110083 1.118992 1.122525 1.133092 1.137839 1.148841 1.150462 1.157363 1.157845 1.168530 1.180601 1.195095 1.204308 1.208282 1.215985 1.229038 1.233691 1.243657 1.254797 1.281954 1.307098 1.318182 1.332865 1.355902 1.428172 1.439841 1.453404 1.469169 1.502554 1.527148 1.588539 1.615241 1.794095 1.914399 2.212117 22.285773 22.433679 22.480903 22.507931 22.530032 22.567642 22.574027 22.578423 22.597021 22.603168 22.613878 22.624110 22.629967 22.660005 22.669626 22.674662 22.680717 22.691677 22.713257 22.782759 22.830617 31.527270 31.546444 31.563528 52.918555 52.972187 53.081607 37.166515 37.166927 37.167039 22.044580 22.049178 22.049632 15.964678 15.958103 15.952736 15.954355 15.958374 15.952639 15.957612 15.957487 15.957653 15.957675 15.951967 15.954800 15.956897 15.957650 15.954536 15.955837 15.956632 15.958393 15.953145 15.958282 15.956916 3.302661 3.874345 3.887500 1.802646 1.659493 1.807040 1.579210 1.439752 1.446627 1.691422 1.581218 1.459565 1.506782 1.675668 1.574486 2.092340 1.698260 1.505073 1.572002 1.576441 1.630810 1.544578 1.671265 1.509278 1.553196 2.691421 2.395810 1.295602 1.415163 1.325442 1.339775 1.250854 1.246818 1.089092 1.237201 1.148544 1.079893 1.241988 1.373586 1.262347 1.245395 1.184826 1.451437 2.401765 2.832554 1.530354 1.528932 1.448133 1.337404 1.722392 1.768562 2.151812 2.217798 2.376625 1.713830 1.622154 1.729749 1.639902 2.640905 1.373360 1.781824 1.148562 1.169066 1.494514 1.383734 1.306096 1.301488 1.389874 1.437622 1.276143 1.368966 1.432749 1.661798 1.641960 1.678357 1.621694 1.593824 3.134917 1.734845 3.685226 1.987582 1.601637 1.258449 1.294614 1.277313 1.308410 1.324633 1.161573 1.318452 1.178046 1.276724 1.254353 1.268265 1.383462 1.183585 1.259695 1.435258 1.466538 1.408761 1.337923 1.298525 1.272143 1.381626 1.224275 1.395163 1.412322 1.286547 1.343313 1.264729 1.327662 1.410010 1.386358 1.209269 1.406257 1.473300 1.486414 1.407318 1.411779 1.489038 1.483861 1.479948 1.195522 1.556744 1.379273 1.406415 1.685284 1.618229 1.352000 1.699733 1.729241 1.829752 1.674473 1.510998 1.466416 1.646333 1.480082 1.546297 1.479407 1.560431 1.455000 1.513443 1.638266 1.650652 1.791909 1.907156 1.981618 1.599676 1.847298 1.612109 1.937432 1.933372 1.841083 1.918813 2.195550 1.863175 1.660923 1.824718 1.858880 1.841172 1.591351 1.722894 1.857459 1.832469 2.151580 1.713639 2.123707 1.930884 2.187537 2.287912 2.148402 2.140153 2.199976 1.986092 2.081016 2.211399 2.208619 2.319009 2.078175 2.107442 2.213440 2.233944 2.163497 2.007813 2.082966 1.921884 1.928952 2.168607 2.097611 2.091491 2.538915 2.577397 1.966175 2.086132 2.481515 2.549450 2.381311 2.312617 2.377342 2.416822 2.614398 2.669580 2.563677 3.194951 2.647377 2.496527 2.477783 2.787798 2.718703 2.812292 2.747968 2.761089 2.729309 3.217624 2.935478 2.608046 3.068531 2.917961 2.947814 3.076655 2.976024 2.872316 2.870752 3.080209 2.968303 3.048419 2.891249 3.065763 2.853153 2.832693 2.736965 2.838390 2.930782 2.679835 2.795106 2.856974 2.806382 2.878923 3.317473 2.769663 2.797832 2.820935 2.697244 2.660566 2.674287 2.821380 2.794786 3.152360 2.852265 2.859627 2.792038 2.703397 2.856297 3.090476 3.023449 2.743875 2.871147 3.005081 3.044483 2.946095 2.990400 2.932630 3.098963 2.943217 2.899242 2.987844 3.300071 3.662936 3.987201 3.828438 6.300448 6.430667 6.455051 57.406369 57.394407 57.402858 57.412961 57.408798 57.405792 57.412087 57.399951 57.407028 57.402549 57.412108 57.406856 57.382617 57.385208 57.388466 57.388405 57.384826 57.391301 57.398750 57.390106 57.390750 80.073364 80.072150 80.071909 135.442619 135.434031 135.432203 1.272955437112D+03 PT11596.100S Thu May 4 10:20:04 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13096 0.86127 1.02795 0.89856 1.32076 1.20888 1.41019 0.43336 0.36047 0.49603 1.13096 0.86128 1.02634 0.90796 1.30248 1.28354 1.35309 0.42231 0.41167 0.45390 1.13096 0.86128 1.02646 0.90861 1.41966 1.37102 1.14821 0.49207 0.46894 0.32144 1.15906 0.83099 0.81979 0.71289 1.01939 0.99578 1.12047 0.13298 0.06500 0.32569 1.15938 0.83084 0.83320 0.74887 0.91000 1.04604 1.07008 0.04945 0.16367 0.23108 1.15939 0.83089 0.83570 0.72525 0.90738 1.04245 1.07289 0.04075 0.19280 0.24196 1.17427 0.81385 0.75439 0.33489 0.89380 0.88369 0.83320 0.02843 -0.06244 0.15926 1.17418 0.81376 0.73827 0.40384 0.89978 0.89702 0.86180 0.03619 -0.11451 0.16515 1.17418 0.81418 0.72270 0.62106 0.92095 0.87554 0.91492 0.18271 0.10539 0.17177 1.17417 0.81418 0.72093 0.63371 0.92216 0.86589 0.92406 0.20133 0.05793 0.20297 1.17418 0.81364 0.74666 0.44082 0.90037 0.93214 0.84370 -0.01751 -0.05563 0.15784 1.17423 0.81418 0.72944 0.66800 0.79923 0.96953 0.90269 0.05310 0.22079 0.13594 1.17427 0.81424 0.72291 0.62766 0.86494 0.90893 0.89460 0.06021 0.18408 0.16845 1.17421 0.81378 0.75913 0.27396 0.89056 0.88452 0.87030 -0.01205 -0.02805 0.13962 1.17426 0.81423 0.72204 0.63017 0.86972 0.87540 0.92401 0.09135 0.11626 0.21814 1.17423 0.81413 0.72586 0.61277 0.86080 0.93787 0.88994 0.04721 0.21085 0.12999 1.17428 0.81415 0.73315 0.60980 0.84255 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.54332 0.87907 0.92640 0.80918 0.02046 0.11019 0.20380 1.17491 0.81359 0.80812 0.41698 0.85696 0.67871 0.73767 0.10615 0.09119 0.09488 1.17430 0.81433 0.73530 0.68201 0.85650 0.94102 0.87773 0.14158 0.22141 0.17012 0.51032 0.26320 0.51250 0.26204 0.51143 0.25949 0.51230 0.23817 0.51541 0.25659 0.51376 0.26543 0.51498 0.27731 0.51294 0.27432 0.51456 0.27543 0.51327 0.28107 0.51509 0.25078 0.51064 0.26589 0.51050 0.31562 0.51597 0.28139 0.51740 0.27659 0.50926 0.30488 0.50955 0.30259 0.51584 0.28099 0.51516 0.27668 0.50905 0.30368 0.50910 0.30431 0.51525 0.27890 0.51588 0.24313 0.51277 0.22910 0.51547 0.25595 0.51309 0.26444 0.50875 0.30322 0.51305 0.26357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F F F N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.165619 -0.176887 -0.172487 -0.225787 -0.074881 -0.063680 0.196061 0.139391 -0.500258 -0.505400 0.067877 -0.444378 -0.410420 0.230534 -0.422926 -0.401065 -0.328721 -0.347965 -0.357539 -0.389091 -0.379576 0.152233 -0.367508 -0.409475 -0.230906 0.220847 -0.614294 0.226477 0.225455 0.229074 0.249523 0.227994 0.220813 0.207712 0.212737 0.210008 0.205654 0.234131 0.223469 0.173879 0.202642 0.206016 0.185860 0.187862 0.203175 0.208153 0.187275 0.186584 0.205846 0.240989 0.258133 0.228583 0.222475 0.188029 0.223371 0.00000 2.46165459e+00 8.07836099e-01 7.50946420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2569 2.0533 1.9087 6.8562 -181.4786 -149.5615 -160.0643 -3.7825 -4.7109 -0.4524 -17.7771 14.1400 3.6371 -3.7825 -4.7109 -0.4524 137.9166 -21.8826 2.1747 -45.0187 48.0429 -10.0285 0.6717 -3.8800 9.7103 28.7700 -17030.4636 -3062.3873 -1161.0477 138.1750 -266.6689 132.2023 7.8550 92.7174 38.6328 -3326.6991 -2982.2008 -710.8611 68.5953 3.8551 -0.7626 0 -1279.2301971 5.944E-9 2.726E-6 -13.2168574,10.5127521,2.7041052,-2.8122044,-3.5024199,-0.3363208 C01 [X(C21H28F3N3)] 2.4616546 0.8078361 0.7509464 @ 0.000000556 -0.000003142 0.000002874 -0.000001195 -0.000000796 0.000004115 -0.000000517 -0.000001813 0.000001055 0.000003553 0.000000326 -0.000003180 -0.000004030 0.000000730 0.000001388 0.000001431 0.000006317 -0.000006517 -0.000003905 -0.000002146 0.000001667 0.000000208 -0.000000836 0.000004229 -0.000000189 -0.000000842 -0.000000068 -0.000000293 -0.000001773 0.000001948 -0.000000601 -0.000000566 -0.000001131 -0.000000574 -0.000000584 0.000002584 -0.000002386 -0.000001330 0.000000765 0.000000591 -0.000001153 0.000002296 -0.000001180 -0.000001513 0.000000787 0.000001580 -0.000000460 0.000002368 -0.000001941 0.000000053 -0.000003543 -0.000004157 -0.000000759 -0.000006534 -0.000003172 0.000000405 -0.000008483 0.000007439 0.000003134 0.000007914 0.000003757 0.000004110 0.000001824 0.000001239 -0.000003246 0.000002399 0.000001245 -0.000001153 0.000000395 0.000000425 -0.000001567 0.000001514 0.000003032 -0.000000830 0.000001921 0.000003135 -0.000005225 0.000002883 0.000002811 0.000005685 0.000000307 -0.000001059 -0.000000591 -0.000000045 -0.000001122 -0.000000821 0.000000538 -0.000001839 -0.000002699 0.000002082 -0.000001550 -0.000002059 0.000002174 0.000000057 -0.000000042 -0.000001373 0.000002441 0.000000168 0.000000447 -0.000002375 -0.000001328 0.000000384 -0.000001903 -0.000001175 0.000000856 -0.000002335 -0.000002438 0.000001808 -0.000001314 -0.000001938 0.000001517 -0.000001291 0.000001469 0.000001280 0.000000334 0.000000177 -0.000000664 0.000002018 -0.000000249 0.000000048 0.000000818 0.000001185 -0.000001932 0.000000182 0.000000702 -0.000001294 0.000006795 0.000004906 0.000001573 0.000005752 0.000004124 0.000002624 -0.000000313 0.000001217 -0.000001806 -0.000000216 0.000002153 -0.000001814 -0.000006433 -0.000000835 -0.000006971 -0.000006863 0.000000042 -0.000003860 0.000000037 0.000003338 -0.000003961 0.000001816 -0.000000064 0.000000760 0.000001726 -0.000001871 0.000002500 0.000002174 -0.000000989 0.000001400 -0.000000582 0.000003468 -0.000005044 -0.000003097 -0.000000375 -0.000004472 0.000001281 0.000003501 -0.000002532 351.2400095999997 AuxInfo=1/0/N:27,15,13,25,16,10,24,9,23,17,12,20,21,18,19,8,22,7,14,11,26,1,2,3,6,5,4/E:(12,13)(14,15)(22,23,24)/CRV:4.3,7.3,9.3,16.3,17.3,18.3,19.3,20.3/rA:55FFFNNNC3C3CCC3CCC3CCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s8;s4;s9;s4s11;s10s13;s12;s5s16;s5;s5;s6s18;s6s19;s11;s14;s22;s23s24;s1s2s3s22;s6;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000034598 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H28F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.2400095999997 0 1 AuxInfo=1/0/N:27,15,13,25,16,10,24,9,23,17,12,20,21,18,19,8,22,7,14,11,26,1,2,3,6,5,4/E:(12,13)(14,15)(22,23,24)/CRV:4.3,7.3,9.3,16.3,17.3,18.3,19.3,20.3/rA:55FFFNNNC3C3CCC3CCC3CCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s8;s4;s9;s4s11;s10s13;s12;s5s16;s5;s5;s6s18;s6s19;s11;s14;s22;s23s24;s1s2s3s22;s6;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17544.inp" -scrdir="/scratch/" chk=000034598-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.073877 0.022292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2490.5979351062 326 760 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H28F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2400095999997 AuxInfo=1/0/N:27,15,13,25,16,10,24,9,23,17,12,20,21,18,19,8,22,7,14,11,26,1,2,3,6,5,4/E:(12,13)(14,15)(22,23,24)/CRV:4.3,7.3,9.3,16.3,17.3,18.3,19.3,20.3/rA:55FFFNNNC3C3CCC3CCC3CCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s8;s4;s9;s4s11;s10s13;s12;s5s16;s5;s5;s6s18;s6s19;s11;s14;s22;s23s24;s1s2s3s22;s6;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317655 0.0710760 0.0641370 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 18612 LenP2D= 56333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1278.76310171761 -1278.84924948753 -0.086147769915 -1279.18856637574 -0.339316888214 -1279.20691662375 -0.018350248010 -1279.22704874223 -0.020132118483 -1279.23017106775 -0.003122325517 -1279.23032460730 -0.000153539555 -1279.23034962720 -0.000025019897 -1279.23035437400 -0.000004746797 -1279.23019507165 0.000159302349 -1279.23020217881 -0.000007107159 -1279.23020123026 0.000000948545 -1279.23020239016 -0.000001159900 -1279.23020239763 -0.000000007464 -1279.23020239856 -0.000000000937 -1279.23020239877 -0.000000000203 -1279.23020239872 0.000000000042 -1279.23020240 17 1.272955413843e+03 -7.970504982463e+03 2.927721431115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.99D+02 1.31D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.44D+02 2.39D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 6.36D-01 6.66D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.94D-04 1.22D-03. 90 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.84D-08 1.08D-05. 12 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 5.53D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.06D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.801 -14.991 275.880 19.805 9.483 183.001 453.585 -45.947 522.027 66.178 22.360 326.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11357.700S 2017-05-10T02:05:31.000+02:00 -24.29119 -24.28380 -24.28297 -14.04961 -13.99434 -13.98971 -10.13554 -9.95373 -9.94242 -9.93796 -9.93081 -9.92965 -9.92072 -9.91966 -9.91894 -9.91875 -9.91702 -9.91696 -9.91394 -9.91160 -9.91082 -9.90887 -9.90792 -9.89994 -9.89874 -9.89205 -9.88914 -1.16904 -1.09565 -1.08777 -0.91102 -0.86090 -0.82426 -0.78637 -0.76177 -0.73383 -0.71512 -0.69944 -0.69154 -0.67649 -0.65928 -0.65175 -0.62302 -0.61772 -0.58547 -0.57916 -0.56902 -0.55487 -0.54105 -0.53971 -0.53193 -0.50124 -0.49675 -0.49522 -0.49192 -0.47563 -0.45811 -0.45097 -0.44037 -0.43109 -0.42860 -0.41826 -0.41406 -0.41284 -0.40650 -0.39924 -0.39707 -0.38662 -0.38354 -0.37952 -0.37442 -0.37295 -0.36677 -0.36385 -0.35483 -0.35325 -0.35139 -0.34996 -0.34462 -0.34184 -0.33890 -0.33679 -0.33144 -0.32988 -0.32585 -0.32496 -0.31662 -0.31063 -0.30848 -0.30573 -0.29521 -0.29067 -0.28712 -0.28575 -0.28339 -0.27706 -0.24894 -0.20436 -0.18002 -0.17084 -0.16469 -0.06603 -0.02273 0.02178 0.04162 0.05287 0.05905 0.06071 0.06842 0.07287 0.07769 0.08544 0.09041 0.09532 0.09956 0.10493 0.10870 0.11054 0.11342 0.12486 0.12577 0.12934 0.12971 0.13336 0.14016 0.14318 0.14421 0.14785 0.15144 0.15603 0.15750 0.16352 0.16520 0.16731 0.17361 0.17597 0.17746 0.18259 0.18434 0.18719 0.18988 0.19403 0.19599 0.19971 0.20145 0.20631 0.21073 0.21375 0.21844 0.22008 0.22366 0.22823 0.23127 0.23832 0.24551 0.24875 0.25098 0.25659 0.26275 0.26781 0.27257 0.27831 0.27962 0.28708 0.29193 0.29569 0.30176 0.30814 0.31201 0.31446 0.32179 0.33204 0.33339 0.33499 0.34511 0.34675 0.34931 0.35030 0.35379 0.35967 0.36526 0.36716 0.36827 0.37170 0.37885 0.38285 0.38717 0.39367 0.39824 0.40273 0.40683 0.41590 0.41879 0.42579 0.43390 0.43741 0.44347 0.44907 0.45836 0.46368 0.46796 0.48253 0.48289 0.49002 0.50381 0.51154 0.51330 0.53143 0.53753 0.54703 0.56316 0.56737 0.57332 0.58712 0.59484 0.60015 0.60875 0.61500 0.62351 0.63238 0.64181 0.64937 0.66902 0.67673 0.71819 0.74679 0.74899 0.76877 0.78214 0.79691 0.81573 0.82605 0.83309 0.84482 0.85431 0.85730 0.86459 0.88498 0.88802 0.90550 0.91037 0.92045 0.93193 0.93997 0.94538 0.95364 0.95450 0.96573 0.96966 0.97495 0.98298 0.99440 1.00020 1.00609 1.01067 1.03136 1.03251 1.05076 1.05293 1.06189 1.07676 1.08273 1.08939 1.09647 1.11008 1.11899 1.12253 1.13309 1.13784 1.14884 1.15046 1.15736 1.15785 1.16853 1.18060 1.19509 1.20431 1.20828 1.21599 1.22904 1.23369 1.24366 1.25480 1.28195 1.30709 1.31818 1.33287 1.35590 1.42817 1.43984 1.45340 1.46917 1.50255 1.52715 1.58854 1.61524 1.79410 1.91440 2.21211 22.28577 22.43368 22.48090 22.50793 22.53003 22.56764 22.57403 22.57842 22.59702 22.60317 22.61388 22.62411 22.62997 22.66001 22.66963 22.67466 22.68072 22.69168 22.71326 22.78276 22.83062 31.52727 31.54644 31.56353 52.91855 52.97219 53.08161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F F F N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.165621 -0.176877 -0.172480 -0.225789 -0.074843 -0.063671 0.196084 0.139371 -0.500274 -0.505443 0.067863 -0.444353 -0.410409 0.230529 -0.422907 -0.401056 -0.328771 -0.348005 -0.357538 -0.389082 -0.379602 0.152276 -0.367505 -0.409488 -0.230896 0.220811 -0.614290 0.226477 0.225457 0.229089 0.249535 0.227986 0.220809 0.207709 0.212737 0.210008 0.205654 0.234129 0.223471 0.173886 0.202646 0.206019 0.185875 0.187861 0.203174 0.208150 0.187275 0.186593 0.205850 0.240991 0.258136 0.228578 0.222475 0.188030 0.223369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F N N N C C C C C C C C C C C C C C C C C C C C C -0.165621 -0.176877 -0.172480 -0.225789 -0.074843 -0.063671 0.196084 0.139371 -0.048340 -0.026820 0.067863 0.004442 0.010036 0.230529 -0.007244 0.056543 0.047762 0.043889 0.033497 0.006343 0.012841 0.152276 -0.126514 -0.151352 -0.002318 0.220811 0.019584 0.00000 -2.45415577e+00 8.18784332e-01 -7.63441596e-01 2.93800919e+02 -1.49910143e+01 2.75880377e+02 1.98047675e+01 9.48313265e+00 1.83001365e+02 -6.1272 -0.0005 -0.0001 0.0007 0.7350 4.2518 15.1796 17.6501 20.7343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5731 17.6199 20.4509 47.4202 55.1005 60.7474 85.5182 91.6173 99.8392 124.1886 129.3189 142.4418 159.9521 178.6245 214.1952 217.8729 231.2747 245.1301 259.8870 267.6716 287.9124 291.9520 308.4883 317.4060 333.5622 338.4692 346.8089 362.4066 388.1563 395.5782 426.2036 452.6071 461.2538 472.3305 479.0349 498.3668 547.4748 555.3504 580.0512 590.3231 612.0792 620.1757 626.3389 639.6851 662.1179 732.6138 743.9815 750.4626 762.8954 775.4368 787.4500 812.8824 825.1545 844.2217 848.8251 854.8914 899.3935 903.8242 908.3031 923.8977 950.5548 962.5180 967.9738 973.1136 991.1154 1005.5597 1017.2433 1031.7536 1044.1604 1050.0275 1054.4073 1070.7423 1079.5869 1084.0655 1086.7544 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