Gaussian 09 GINC-KIMIK2079 CBGUSER 000180973 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5205.inp" -scrdir="/scratch/" chk=000180973.chk nprocshared=4 mem=3GB #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 000180973 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 3 7 11 21 4 22 23 6 24 25 6 9 13 26 27 28 8 29 30 10 31 32 14 33 34 12 35 36 37 38 39 16 17 40 41 42 43 15 44 45 18 46 47 48 49 50 51 19 20 52 53 54 55 56 57 58 1.2098 1.5446 1.5431 1.5345 1.1201 1.5337 1.1064 1.1079 1.5337 1.1111 1.1063 1.5431 1.5422 1.5345 1.1207 1.1067 1.1076 1.5344 1.1065 1.1088 1.5338 1.1076 1.1067 1.5316 1.1127 1.107 1.5438 1.1082 1.1073 1.095 1.0955 1.095 1.5339 1.5339 1.1214 1.0954 1.0945 1.0953 1.5137 1.1133 1.1071 1.5376 1.0949 1.0944 1.1032 1.0947 1.095 1.0954 1.5277 1.5308 1.117 1.0945 1.1048 1.1001 1.099 1.0961 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 11 2 2 2 4 4 22 3 3 3 6 6 24 6 6 6 9 9 13 4 4 4 5 5 27 2 2 2 8 8 29 7 7 7 10 10 31 5 5 5 14 14 33 8 8 8 12 12 35 2 2 2 37 37 38 10 10 10 16 16 17 5 5 5 41 41 42 9 9 9 15 15 44 1 1 14 12 12 12 46 46 47 12 12 12 49 49 50 15 15 15 19 19 20 18 18 18 53 53 54 18 18 18 56 56 57 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 7 11 21 11 21 21 4 22 23 22 23 23 6 24 25 24 25 25 9 13 26 13 26 26 5 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 16 17 40 17 40 40 41 42 43 42 43 43 15 44 45 44 45 45 14 18 18 46 47 48 47 48 48 49 50 51 50 51 51 19 20 52 20 52 52 53 54 55 54 55 55 56 57 58 57 58 58 112.2038 111.4012 107.0538 110.1822 108.1 107.6912 113.7764 109.147 108.6212 109.6125 109.6007 105.7695 111.6375 109.4643 109.9169 109.8637 110.0433 105.7445 112.4491 110.15 107.9706 111.3857 106.8754 107.788 112.3681 109.6578 109.869 109.3911 109.6578 105.6769 112.4259 109.4899 109.6294 109.6033 109.8764 105.587 111.3254 109.8379 109.9141 109.759 109.9114 105.9518 114.0704 109.2774 109.5922 108.9462 109.5031 105.0604 114.2381 109.4184 109.4434 108.9253 108.882 105.573 111.3388 111.7323 111.3182 107.3717 107.5175 107.3349 111.7517 111.8872 106.8463 110.7244 107.7019 107.6759 111.2938 111.8957 111.2555 107.3739 107.3508 107.4384 112.2602 109.576 110.1899 108.6069 110.4374 105.5342 122.9868 122.0552 114.9578 111.6433 111.2956 111.1399 107.4615 107.4561 107.6384 111.2715 111.3094 111.68 107.6515 107.3565 107.3538 109.5125 107.8767 109.9742 111.8887 108.7234 108.8521 111.6153 111.5908 111.0714 107.6954 107.6232 107.0215 111.2468 111.0634 111.9344 107.1278 107.6376 107.6077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 21 21 21 3 3 3 11 11 11 21 21 21 3 3 3 7 7 7 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 9 9 9 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 9 9 9 26 26 26 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 10 17 17 17 40 40 40 10 10 10 16 16 16 40 40 40 9 9 44 44 45 45 1 1 1 14 14 14 15 15 15 20 20 20 52 52 52 15 15 15 19 19 19 52 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 22 23 4 22 23 4 22 23 8 29 30 8 29 30 8 29 30 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 5 27 28 5 27 28 5 27 28 4 27 28 4 27 28 4 27 28 14 33 34 14 33 34 14 33 34 41 42 43 41 42 43 41 42 43 10 31 32 10 31 32 10 31 32 12 35 36 12 35 36 12 35 36 15 44 45 15 44 45 15 44 45 16 17 40 16 17 40 16 17 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 18 1 18 1 18 19 20 52 19 20 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -62.0434 175.1892 60.319 62.0266 -60.7408 -175.611 179.5188 56.7515 -58.1187 -69.3981 168.5235 53.1289 165.856 43.7777 -71.617 48.4196 -73.6587 170.9466 171.5916 -68.3561 51.6351 -63.2036 56.8487 176.8399 54.4857 174.538 -65.4707 170.419 48.5556 -67.1761 -67.0693 171.0674 55.3356 48.5978 -73.2656 171.0027 -178.1718 59.9409 -55.793 -56.5391 -178.4264 65.8397 59.4958 -62.3915 -178.1254 64.0805 -173.8805 -58.4176 -171.0384 -48.9994 66.4635 -53.579 68.46 -176.0772 60.2546 -61.9511 -176.5759 -63.9457 173.8487 59.2238 178.5609 56.3553 -58.2695 62.1073 -58.0284 -178.2199 -172.4047 67.4596 -52.7319 -55.4651 -175.6008 64.2077 179.042 57.2625 -58.9336 -58.9439 179.2766 63.0805 56.6545 -65.125 178.6789 -179.3231 -56.9214 58.3126 -57.4978 64.9039 -179.8622 58.651 -178.9473 -63.7133 -163.1332 -42.371 73.3265 -40.746 80.0162 -164.2863 73.6489 -165.5889 -49.8913 63.8529 -60.9593 -178.5748 -58.8176 176.3702 58.7547 -173.4768 61.7111 -55.9045 -62.6548 177.2689 57.3085 62.8018 -57.2746 -177.235 -179.712 60.2117 -59.7487 -173.3509 -53.2759 66.6978 61.2688 -178.6562 -58.6825 -56.2334 63.8416 -176.1846 10.8067 -169.3566 -110.5128 69.3238 134.2084 -45.955 42.5512 -79.4462 161.9676 -137.2871 100.7155 -17.8707 -172.5983 66.8426 -52.4885 -53.0376 -173.5967 67.0723 67.2184 -53.3407 -172.6718 60.3273 179.5595 -60.1393 -60.1907 59.0415 179.3427 179.6285 -61.1392 59.162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 348 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 58 58 58 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= 19306 NPrTT= 94062 LenC2= 17187 LenP2D= 51928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.41D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00099 0.00179 0.00229 0.00246 0.00292 0.00299 0.00313 0.00323 0.00334 0.00357 0.00367 0.00385 0.00435 0.00449 0.00545 0.00816 0.01280 0.02710 0.03249 0.03288 0.03328 0.03360 0.03380 0.03457 0.03494 0.03700 0.03909 0.04088 0.04331 0.04594 0.04657 0.04690 0.04701 0.04725 0.04747 0.04773 0.04816 0.04859 0.04896 0.04923 0.04951 0.05014 0.05044 0.05305 0.05398 0.05427 0.05438 0.05465 0.05479 0.05487 0.05505 0.05524 0.05548 0.05604 0.05682 0.05759 0.05831 0.07631 0.08112 0.08291 0.08601 0.08677 0.08754 0.08801 0.08865 0.09319 0.11725 0.12029 0.12432 0.12500 0.12554 0.12720 0.12857 0.13142 0.15193 0.15592 0.15612 0.15815 0.15864 0.15980 0.15990 0.15997 0.16002 0.16013 0.16021 0.16038 0.16061 0.16107 0.16124 0.16194 0.16315 0.16572 0.16791 0.17055 0.17260 0.17372 0.17649 0.18182 0.18590 0.18966 0.21504 0.21799 0.22369 0.22577 0.22755 0.23409 0.23619 0.24519 0.25533 0.26715 0.28142 0.28344 0.28373 0.28584 0.28807 0.28928 0.28987 0.29102 0.29112 0.29212 0.29445 0.29643 0.29933 0.29953 0.30596 0.31431 0.31441 0.31545 0.31802 0.32165 0.32283 0.32460 0.32622 0.32655 0.32755 0.32781 0.32844 0.32855 0.32891 0.32949 0.32962 0.32983 0.33052 0.33071 0.33178 0.33306 0.33405 0.33727 0.33769 0.34031 0.34109 0.34124 0.34198 0.34222 0.34229 0.34232 0.34249 0.34252 0.34276 0.34303 0.34349 0.34491 0.34935 0.36760 0.38238 0.54868 0.76561 RFO step: Lambda=-2.28462743D-08. 1 2 3 0.00162961 0.00000140 0.00000000 0.00000060 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 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 2.38411 2.94374 2.93619 2.92744 2.10242 2.92350 2.09884 2.09676 2.92164 2.09171 2.09558 2.93742 2.93974 2.92639 2.10119 2.09809 2.09980 2.92145 2.09882 2.09765 2.92425 2.09245 2.09600 2.91961 2.08847 2.09502 2.94033 2.09783 2.09933 2.09068 2.09081 2.09088 2.92618 2.92616 2.10038 2.09017 2.09173 2.09134 2.89777 2.10262 2.09096 2.90739 2.09208 2.09182 2.08995 2.09084 2.09139 2.09063 2.91373 2.94670 2.09725 2.08859 2.08750 2.08583 2.08781 2.08775 2.08924 1.98161 1.94718 1.85838 1.92443 1.87170 1.87458 2.01828 1.88925 1.90760 1.90138 1.89160 1.84838 1.96043 1.90542 1.92235 1.91352 1.90077 1.85857 1.97822 1.93274 1.86523 1.95114 1.85328 1.87645 2.00301 1.89845 1.90604 1.89104 1.91604 1.84230 2.01071 1.88910 1.90964 1.89699 1.90454 1.84567 1.95261 1.91182 1.90437 1.90680 1.92365 1.86238 2.00882 1.92284 1.89690 1.88394 1.89432 1.85038 2.02663 1.88952 1.89658 1.89210 1.89493 1.85697 1.93637 1.94292 1.94224 1.87436 1.88308 1.88203 1.96045 1.95966 1.85380 1.93855 1.87185 1.87309 1.93671 1.94418 1.94302 1.87333 1.88231 1.88131 1.99080 1.92206 1.95623 1.83671 1.90870 1.83958 2.12610 2.12199 2.03508 1.93918 1.93123 1.94598 1.87468 1.88252 1.88767 1.93589 1.94157 1.94231 1.88352 1.87571 1.88212 1.95818 1.88414 1.87949 1.94173 1.91926 1.87811 1.92841 1.94370 1.92412 1.89251 1.89852 1.87510 1.92337 1.91731 1.95745 1.88934 1.88972 1.88493 -0.95715 -3.09521 1.18247 1.23034 -0.90773 -2.91323 -3.01268 1.13244 -0.87306 -1.00017 -3.12719 1.15270 3.08342 0.95641 -1.04689 1.04762 -1.07939 -3.08269 3.05462 -1.14225 0.95773 -1.00971 1.07661 -3.10659 1.02429 3.11062 -1.07259 -3.07899 1.07787 -0.95700 -0.94738 -3.07370 1.17461 1.05612 -1.07021 -3.10508 -3.12358 1.03848 -0.96396 -1.00188 -3.12300 1.15775 1.02533 -1.09579 -3.09823 1.10077 -3.05726 -1.05352 -2.97341 -0.84826 1.15548 -0.93468 1.19048 -3.08897 1.15558 -0.97907 -2.99942 -1.04366 3.10488 1.08452 -3.08514 1.06340 -0.95696 1.05254 -1.03354 -3.13398 -3.00671 1.19040 -0.91005 -0.97926 -3.06534 1.11740 -3.11038 1.05574 -0.97714 -0.98762 -3.10469 1.14562 1.01724 -1.09984 -3.13271 -3.13259 -1.00066 1.00934 -1.01262 1.11931 3.12931 1.02842 -3.12284 -1.11283 -2.79214 -0.73185 1.31009 -0.63672 1.42356 -2.81769 1.36147 -2.86143 -0.81949 1.07103 -1.12867 3.11224 -1.05953 3.02395 0.98168 -3.07003 1.01345 -1.02883 -1.20673 2.99557 0.89385 1.00437 -1.07651 3.10495 3.04607 0.96518 -1.13654 -3.03606 -0.93940 1.15982 1.03559 3.13225 -1.05171 -1.00535 1.09131 -3.09265 0.46533 -2.68261 -1.64320 1.49204 2.67134 -0.47660 0.48133 -1.66434 2.59568 -2.65393 1.48358 -0.53958 -3.09793 1.08085 -0.99883 -0.98508 -3.08948 1.11402 1.09394 -1.01046 -3.09014 1.12648 -3.07650 -0.98012 -1.02920 1.05100 -3.13581 -3.13264 -1.05245 1.04394 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00006 -0.00002 0.00000 -0.00007 -0.00002 0.00000 0.00006 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00003 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00005 -0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00011 -0.00006 0.00008 0.00006 0.00001 0.00003 -0.00019 0.00005 0.00004 0.00006 0.00005 0.00000 0.00006 -0.00004 -0.00001 0.00006 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 0.00006 0.00005 -0.00008 0.00000 -0.00006 0.00011 -0.00004 0.00002 -0.00003 -0.00009 -0.00003 0.00006 -0.00005 0.00008 0.00004 0.00001 0.00003 -0.00009 0.00011 -0.00006 0.00000 -0.00006 0.00006 0.00002 0.00004 0.00000 -0.00007 -0.00003 0.00009 0.00001 -0.00011 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00005 -0.00001 0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00018 0.00002 0.00001 0.00003 -0.00020 -0.00007 0.00016 -0.00004 -0.00013 0.00002 0.00000 0.00004 -0.00003 0.00004 -0.00007 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00009 0.00004 0.00005 0.00000 -0.00008 0.00009 -0.00003 0.00005 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00001 0.00042 0.00044 0.00039 0.00036 0.00037 0.00033 0.00041 0.00043 0.00038 -0.00049 -0.00033 -0.00040 -0.00036 -0.00021 -0.00028 -0.00044 -0.00029 -0.00036 0.00037 0.00038 0.00038 0.00022 0.00023 0.00023 0.00029 0.00029 0.00029 0.00012 0.00003 0.00010 0.00009 0.00001 0.00008 0.00015 0.00006 0.00014 0.00018 0.00029 0.00029 0.00021 0.00032 0.00032 0.00018 0.00029 0.00029 0.00005 -0.00006 -0.00010 0.00011 0.00000 -0.00005 -0.00001 -0.00013 -0.00017 0.00012 0.00006 0.00010 0.00012 0.00006 0.00010 0.00015 0.00009 0.00013 0.00026 0.00028 0.00025 0.00029 0.00031 0.00028 0.00034 0.00036 0.00034 0.00025 0.00008 0.00012 0.00011 -0.00005 -0.00002 0.00018 0.00001 0.00005 0.00076 0.00066 0.00075 0.00087 0.00078 0.00087 0.00090 0.00081 0.00090 -0.00096 -0.00078 -0.00085 -0.00088 -0.00071 -0.00077 -0.00095 -0.00077 -0.00084 0.00039 0.00039 0.00038 0.00038 0.00038 0.00036 0.00039 0.00039 0.00038 -0.00012 -0.00010 -0.00004 -0.00009 -0.00007 -0.00001 -0.00006 -0.00004 0.00003 0.00029 0.00028 0.00033 0.00030 0.00030 0.00035 0.00026 0.00026 0.00031 -0.00217 -0.00194 -0.00232 -0.00209 -0.00218 -0.00194 0.00127 0.00130 0.00115 0.00104 0.00107 0.00091 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00000 -0.00030 -0.00034 -0.00034 -0.00022 -0.00025 -0.00025 -0.00017 -0.00021 -0.00021 2.38409 2.94377 2.93620 2.92738 2.10243 2.92348 2.09884 2.09674 2.92160 2.09169 2.09557 2.93748 2.93979 2.92639 2.10121 2.09811 2.09978 2.92151 2.09883 2.09762 2.92419 2.09242 2.09600 2.91954 2.08845 2.09502 2.94039 2.09783 2.09933 2.09067 2.09078 2.09085 2.92621 2.92612 2.10040 2.09015 2.09170 2.09132 2.89775 2.10261 2.09096 2.90742 2.09207 2.09181 2.08992 2.09082 2.09135 2.09062 2.91378 2.94660 2.09727 2.08859 2.08750 2.08582 2.08780 2.08774 2.08922 1.98150 1.94712 1.85846 1.92449 1.87172 1.87461 2.01809 1.88929 1.90764 1.90144 1.89165 1.84837 1.96049 1.90538 1.92234 1.91358 1.90074 1.85853 1.97823 1.93269 1.86522 1.95121 1.85333 1.87637 2.00301 1.89839 1.90615 1.89100 1.91606 1.84227 2.01062 1.88907 1.90969 1.89694 1.90462 1.84572 1.95263 1.91185 1.90428 1.90691 1.92359 1.86238 2.00876 1.92290 1.89692 1.88399 1.89432 1.85031 2.02661 1.88961 1.89659 1.89198 1.89494 1.85700 1.93639 1.94291 1.94222 1.87436 1.88308 1.88205 1.96041 1.95970 1.85375 1.93854 1.87188 1.87310 1.93670 1.94422 1.94302 1.87330 1.88232 1.88130 1.99098 1.92208 1.95624 1.83674 1.90851 1.83951 2.12626 2.12195 2.03495 1.93919 1.93123 1.94601 1.87465 1.88256 1.88761 1.93585 1.94157 1.94230 1.88353 1.87571 1.88216 1.95809 1.88419 1.87954 1.94173 1.91918 1.87820 1.92838 1.94375 1.92417 1.89249 1.89850 1.87508 1.92335 1.91731 1.95744 1.88932 1.88977 1.88494 -0.95673 -3.09478 1.18286 1.23069 -0.90736 -2.91291 -3.01227 1.13287 -0.87268 -1.00066 -3.12752 1.15230 3.08306 0.95620 -1.04716 1.04718 -1.07968 -3.08304 3.05499 -1.14187 0.95811 -1.00949 1.07684 -3.10637 1.02459 3.11091 -1.07229 -3.07888 1.07790 -0.95689 -0.94729 -3.07369 1.17470 1.05627 -1.07014 -3.10494 -3.12340 1.03877 -0.96367 -1.00166 -3.12268 1.15807 1.02551 -1.09550 -3.09794 1.10083 -3.05732 -1.05362 -2.97330 -0.84826 1.15543 -0.93469 1.19035 -3.08914 1.15570 -0.97901 -2.99932 -1.04354 3.10494 1.08462 -3.08499 1.06349 -0.95682 1.05280 -1.03326 -3.13373 -3.00642 1.19070 -0.90976 -0.97892 -3.06498 1.11774 -3.11013 1.05582 -0.97702 -0.98751 -3.10475 1.14560 1.01741 -1.09983 -3.13266 -3.13183 -1.00001 1.01009 -1.01174 1.12008 3.13018 1.02932 -3.12203 -1.11193 -2.79309 -0.73263 1.30924 -0.63761 1.42285 -2.81846 1.36053 -2.86220 -0.82032 1.07142 -1.12828 3.11261 -1.05915 3.02433 0.98204 -3.06964 1.01384 -1.02845 -1.20685 2.99547 0.89382 1.00428 -1.07658 3.10495 3.04601 0.96515 -1.13651 -3.03577 -0.93912 1.16015 1.03589 3.13255 -1.05137 -1.00508 1.09157 -3.09234 0.46316 -2.68454 -1.64553 1.48995 2.66917 -0.47854 0.48261 -1.66304 2.59683 -2.65289 1.48465 -0.53866 -3.09795 1.08084 -0.99887 -0.98511 -3.08950 1.11397 1.09397 -1.01042 -3.09014 1.12618 -3.07684 -0.98046 -1.02941 1.05075 -3.13606 -3.13281 -1.05265 1.04373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.007904 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.885093e-08 Optimization completed. -- 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 3 7 11 21 4 22 23 6 24 25 6 9 13 26 27 28 8 29 30 10 31 32 14 33 34 12 35 36 37 38 39 16 17 40 41 42 43 15 44 45 18 46 47 48 49 50 51 19 20 52 53 54 55 56 57 58 1.2616 1.5578 1.5538 1.5491 1.1126 1.5471 1.1107 1.1096 1.5461 1.1069 1.1089 1.5544 1.5556 1.5486 1.1119 1.1103 1.1112 1.546 1.1106 1.11 1.5474 1.1073 1.1092 1.545 1.1052 1.1086 1.556 1.1101 1.1109 1.1063 1.1064 1.1064 1.5485 1.5485 1.1115 1.1061 1.1069 1.1067 1.5334 1.1127 1.1065 1.5385 1.1071 1.1069 1.106 1.1064 1.1067 1.1063 1.5419 1.5593 1.1098 1.1052 1.1047 1.1038 1.1048 1.1048 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 11 2 2 2 4 4 22 3 3 3 6 6 24 6 6 6 9 9 13 4 4 4 5 5 27 2 2 2 8 8 29 7 7 7 10 10 31 5 5 5 14 14 33 8 8 8 12 12 35 2 2 2 37 37 38 10 10 10 16 16 17 5 5 5 41 41 42 9 9 9 15 15 44 1 1 14 12 12 12 46 46 47 12 12 12 49 49 50 15 15 15 19 19 20 18 18 18 53 53 54 18 18 18 56 56 57 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 7 11 21 11 21 21 4 22 23 22 23 23 6 24 25 24 25 25 9 13 26 13 26 26 5 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 16 17 40 17 40 40 41 42 43 42 43 43 15 44 45 44 45 45 14 18 18 46 47 48 47 48 48 49 50 51 50 51 51 19 20 52 20 52 52 53 54 55 54 55 55 56 57 58 57 58 58 113.5379 111.5654 106.4774 110.2618 107.2407 107.4057 115.6387 108.2458 109.2975 108.9412 108.3805 105.9041 112.3246 109.1727 110.1427 109.6365 108.906 106.4881 113.3436 110.7377 106.8697 111.7922 106.1851 107.5126 114.764 108.7733 109.2081 108.3489 109.7809 105.5558 115.2051 108.2374 109.414 108.6895 109.1222 105.7492 111.8766 109.5394 109.1125 109.2514 110.2169 106.7065 115.0969 110.1703 108.6841 107.9419 108.5365 106.0191 116.1175 108.2612 108.6659 108.4092 108.5713 106.3964 110.9458 111.3209 111.2823 107.3932 107.8926 107.8325 112.3252 112.2802 106.2149 111.0707 107.249 107.3199 110.9655 111.3934 111.3266 107.3336 107.8487 107.7909 114.0645 110.1259 112.0838 105.2357 109.3606 105.4 121.8166 121.581 116.6013 111.1066 110.6514 111.4963 107.4112 107.8603 108.1557 110.9184 111.2435 111.2861 107.9176 107.4704 107.8376 112.1954 107.9535 107.6868 111.253 109.9654 107.608 110.4897 111.3657 110.2442 108.4327 108.7775 107.4353 110.2009 109.8535 112.1538 108.2512 108.2731 107.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 21 21 21 3 3 3 11 11 11 21 21 21 3 3 3 7 7 7 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 9 9 9 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 9 9 9 26 26 26 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 10 17 17 17 40 40 40 10 10 10 16 16 16 40 40 40 9 9 44 44 45 45 1 1 1 14 14 14 15 15 15 20 20 20 52 52 52 15 15 15 19 19 19 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 22 23 4 22 23 4 22 23 8 29 30 8 29 30 8 29 30 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 5 27 28 5 27 28 5 27 28 4 27 28 4 27 28 4 27 28 14 33 34 14 33 34 14 33 34 41 42 43 41 42 43 41 42 43 10 31 32 10 31 32 10 31 32 12 35 36 12 35 36 12 35 36 15 44 45 15 44 45 15 44 45 16 17 40 16 17 40 16 17 40 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 18 1 18 1 18 19 20 52 19 20 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -54.8405 -177.3427 67.7505 70.4931 -52.0092 -166.916 -172.6137 64.884 -50.0228 -57.3055 -179.1746 66.0451 176.6672 54.7982 -59.9821 60.0244 -61.8447 -176.625 175.0166 -65.4458 54.8741 -57.8523 61.6853 -177.9947 58.6878 178.2253 -61.4547 -176.4132 61.7574 -54.832 -54.2808 -176.1101 67.3005 60.511 -61.3184 -177.9078 -178.968 59.5007 -55.2308 -57.4033 -178.9345 66.334 58.7471 -62.7842 -177.5157 63.0697 -175.1678 -60.3622 -170.364 -48.6015 66.2041 -53.5532 68.2093 -176.9851 66.2099 -56.0963 -171.8542 -59.7975 177.8963 62.1385 -176.7655 60.9283 -54.8295 60.3062 -59.2174 -179.5639 -172.2716 68.2048 -52.1418 -56.1076 -175.6312 64.0222 -178.2115 60.4892 -55.986 -56.5864 -177.8857 65.6391 58.2833 -63.016 -179.4912 -179.4841 -57.3339 57.831 -58.0186 64.1316 179.2965 58.9243 -178.9255 -63.7607 -159.9777 -41.932 75.0624 -36.4816 81.5641 -161.4415 78.0067 -163.9476 -46.9532 61.3656 -64.6681 178.318 -60.7065 173.2598 56.2459 -175.8999 58.0664 -58.9474 -69.1405 171.6336 51.2141 57.5462 -61.6796 177.9008 174.5267 55.3009 -65.1187 -173.9535 -53.8237 66.4528 59.335 179.4648 -60.2587 -57.6022 62.5277 -177.1958 26.6617 -153.702 -94.1485 85.4878 153.0568 -27.307 27.5784 -95.3599 148.7217 -152.0587 85.0029 -30.9155 -177.4984 61.9283 -57.2285 -56.4411 -177.0144 63.8287 62.6781 -57.8952 -177.052 64.5428 -176.2706 -56.1569 -58.9687 60.2178 -179.6684 -179.4872 -60.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 244.20269999999988 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2704596 0.2266044 0.1381083 -9.89180 -9.88777 -9.88738 -9.88176 -9.88159 -9.87793 -9.87781 -9.87645 -9.87618 -9.87599 -9.87472 -9.87329 -9.87043 -9.86954 -9.86742 -0.97753 -0.74690 -0.73704 -0.73011 -0.72105 -0.68796 -0.66926 -0.65314 -0.62165 -0.60901 -0.60247 -0.59721 -0.59244 -0.54707 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.5153 0.0565 -2.3328 2.3897 -125.7172 -127.1997 -135.5874 -0.9511 -5.2871 1.6180 3.7842 2.3018 -6.0860 -0.9511 -5.2871 1.6180 51.1134 6.0282 10.5510 18.3026 -4.5962 -0.2460 -1.4498 4.9847 5.3089 9.0483 -5694.7767 -4842.5004 -822.5297 -133.4734 51.0556 -127.2830 -1.3507 63.6504 3.4075 -1777.4355 -1119.7040 -955.0056 -0.0247 38.6180 -27.8456 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 0 244.20269999999988 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2766858 0.2065193 0.1264256 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= 261 261 261 261 261 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 19306 NPrTT= 94062 LenC2= 16987 LenP2D= 50959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.36D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -820.240131815827 -820.480893216852 -0.240761401025 -820.806536717449 -0.325643500597 -820.829583930333 -0.023047212884 -820.883851620664 -0.054267690331 -820.884257034164 -0.000405413500 -820.884314504107 -0.000057469943 -820.884318100099 -0.000003595992 -820.884152871977 0.000165228122 -820.884160358407 -0.000007486430 -820.884159706201 0.000000652206 -820.884160463233 -0.000000757032 -820.884160473940 -0.000000010707 -820.884160474080 -0.000000000140 -820.884160474159 -0.000000000079 -820.884160474 15 8.170853575588e+02 -5.286129162830e+03 1.957766970647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250506 IEndB= 250506 NGot= 402653184 MDV= 402495771 LenX= 402495771 LenY= 402419154 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. 2.02749943e-01 2.22405278e-02 -9.17789577e-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 56 57 58 8 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 1 1 1 1 1 1 1 1 1 1 -0.016167359 -0.002255761 0.072010201 -0.007325775 0.000934655 -0.000398566 -0.003481260 -0.001819724 -0.001580396 -0.000970857 -0.003412500 -0.000512819 0.002008728 0.007124454 0.000442282 0.001121395 0.003516192 0.004823244 -0.001989751 0.000844536 -0.003010334 0.001955208 -0.001062146 0.001630584 -0.005431918 0.003002453 0.008748985 0.001438500 -0.003678228 0.001438935 -0.001406545 0.002053058 -0.000623047 0.002558367 -0.008027652 0.007289888 0.001935876 0.003101841 0.001516525 0.000000725 0.011986229 -0.001040022 0.015385111 -0.003125037 -0.073284872 0.003646882 0.000032795 0.001203846 -0.001514202 -0.001373298 0.000341105 -0.006489330 -0.000986180 -0.005870204 -0.005466388 -0.005205550 0.004539542 0.007608627 -0.002530707 0.002504068 0.003432625 -0.000249580 0.003253180 -0.000395259 0.001996888 -0.000674749 0.001788706 0.000130992 -0.000930278 0.000297890 0.002598644 -0.003536131 0.001196020 0.001762717 -0.000345053 -0.000153876 -0.003863575 -0.003890260 -0.000417301 0.001680554 -0.000500828 -0.001315052 -0.000309025 -0.001298925 -0.002145399 -0.000750673 0.000417344 -0.001084363 -0.001239949 0.000400777 0.000341456 0.000133046 0.001103622 -0.001412339 0.001423136 0.000941778 0.004031636 -0.000622632 -0.002964074 0.000804459 0.000249001 -0.000409221 0.001578346 0.001004546 -0.000055524 -0.002147843 0.000463841 0.000758207 -0.005670124 -0.002337550 0.003777044 0.005202531 0.000223650 0.004496991 -0.001493169 0.007083263 -0.003479322 -0.001193391 0.004102829 -0.003786485 -0.002279511 0.005736296 -0.003340657 0.000152742 -0.005624327 -0.005620509 0.006907327 0.001008216 0.003183234 0.002641933 -0.004479587 0.001633805 0.000345109 -0.003941620 -0.001139211 -0.002076744 0.004983659 -0.004633078 0.000423834 -0.006639640 -0.004114180 -0.005168776 0.000145340 -0.002138735 0.000439171 -0.006473227 -0.003690689 -0.005289919 -0.000501870 0.005484510 -0.001010281 0.004712325 -0.004759495 0.001108659 0.002418596 0.005780003 0.002802443 -0.005883758 -0.004036085 0.006692839 -0.000050397 0.002322283 0.001211864 0.001114387 0.003268235 -0.001246958 0.000067113 0.004440739 0.001305694 -0.004757159 -0.003860560 0.004378987 0.005566102 -0.002226647 0.073284872 0.008668174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.901431615651 -820.901449051295 -0.000017435644 -820.901448888793 0.000000162502 -820.901449091953 -0.000000203160 -820.901449099959 -0.000000008005 -820.901449100701 -0.000000000742 -820.901449100714 -0.000000000013 -820.901449101 7 8.162420595503e+02 -5.225270749278e+03 1.928036207353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250506 IEndB= 250506 NGot= 402653184 MDV= 402495771 LenX= 402495771 LenY= 402419154 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. (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 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 -18.752380 -9.983289 -9.914292 -9.902519 -9.897393 -9.896165 -9.889471 -9.887310 -9.886565 -9.883685 -9.881332 -9.879349 -9.878984 -9.878900 -9.875002 -9.874001 -9.873382 -9.871599 -9.868822 -9.864035 -0.947081 -0.740673 -0.730583 -0.724888 -0.711430 -0.684414 -0.664215 -0.649148 -0.618585 -0.600436 -0.597474 -0.594739 -0.588497 -0.548816 -0.538016 -0.528092 -0.484825 -0.473407 -0.469614 -0.461169 -0.434141 -0.423717 -0.410420 -0.403761 -0.395666 -0.395584 -0.386932 -0.382021 -0.379406 -0.366865 -0.364957 -0.357452 -0.351081 -0.347695 -0.343903 -0.343547 -0.341778 -0.334741 -0.321641 -0.319458 -0.316083 -0.311553 -0.308806 -0.305107 -0.303808 -0.301081 -0.296369 -0.290487 -0.289018 -0.283988 -0.276882 -0.274230 -0.268642 -0.264362 -0.261917 -0.259378 -0.252200 -0.248524 -0.243198 -0.195924 -0.060869 0.059664 0.080070 0.082094 0.086813 0.091148 0.096960 0.102221 0.105560 0.109795 0.114261 0.119946 0.123676 0.125728 0.131862 0.133672 0.139843 0.141410 0.144591 0.148440 0.149992 0.150634 0.154039 0.157270 0.162915 0.164164 0.165948 0.167567 0.173733 0.174044 0.175332 0.177836 0.179985 0.183952 0.186934 0.191214 0.195406 0.198055 0.199669 0.203572 0.204990 0.208232 0.213356 0.216762 0.220522 0.224513 0.231408 0.233459 0.238224 0.240098 0.244912 0.246477 0.254416 0.259247 0.263602 0.265277 0.270824 0.277710 0.281904 0.288246 0.292156 0.297666 0.301871 0.307515 0.314748 0.317276 0.321116 0.330013 0.334287 0.340137 0.343552 0.347315 0.348447 0.354965 0.363021 0.364763 0.366830 0.379947 0.383640 0.390440 0.406637 0.411945 0.418748 0.420739 0.428021 0.432179 0.436999 0.443074 0.454633 0.462538 0.468701 0.474927 0.482566 0.487419 0.492665 0.495441 0.503033 0.510484 0.516537 0.517208 0.529195 0.539231 0.542542 0.554562 0.559433 0.565623 0.582969 0.595835 0.605553 0.639760 0.647666 0.681966 0.708082 0.735981 0.762709 0.776699 0.804420 0.838300 0.850531 0.865092 0.880277 0.886612 0.895792 0.919071 0.929568 0.945211 0.952532 0.960364 0.973515 0.981023 0.999563 1.010951 1.014188 1.022637 1.029733 1.037338 1.043936 1.048028 1.059550 1.061185 1.067628 1.077418 1.088080 1.090396 1.101867 1.105865 1.123190 1.126025 1.133775 1.136786 1.145469 1.149744 1.161937 1.170423 1.179142 1.190216 1.197886 1.217193 1.228386 1.240489 1.250515 1.262178 1.278606 1.286565 1.301739 1.325782 1.343451 1.348116 1.370488 1.378317 1.403883 1.423486 1.490801 1.516531 1.531627 1.728324 22.431178 22.487350 22.522353 22.556362 22.577088 22.601739 22.619872 22.628229 22.643944 22.647642 22.663791 22.666691 22.674992 22.684900 22.694787 22.698760 22.700499 22.704198 22.718110 41.562099 29.116800 15.956196 15.957897 15.955599 15.959618 15.957298 15.959632 15.960185 15.957637 15.957698 15.956798 15.956902 15.958480 15.957081 15.957751 15.957779 15.957983 15.956963 15.957338 15.957004 2.631741 1.335446 1.372659 1.342128 1.327014 1.405134 1.400897 1.379199 1.355391 1.381166 1.340091 1.400537 1.408353 1.412799 1.347320 1.270255 1.289698 1.231865 1.346463 1.459729 1.017974 0.957433 0.901429 0.977946 1.021829 0.949356 1.046789 1.341901 0.992560 1.084571 1.050034 1.066792 1.411049 1.105488 1.075339 1.081864 1.073063 1.128499 1.008936 1.275414 1.214785 1.215641 1.180888 1.162914 1.163599 1.203485 1.199832 1.454979 1.236999 1.204497 1.202436 1.243867 1.251321 1.215998 1.242391 1.178976 1.275845 1.332335 1.355343 2.266109 2.021671 0.986326 1.018243 1.059146 1.037876 1.042998 1.019017 1.031366 1.019244 0.992605 1.044836 1.037213 1.060667 1.087339 1.163656 1.229642 1.144757 1.046545 1.032923 1.098544 1.012600 1.105600 1.043121 1.162039 1.127461 1.011882 1.009586 1.103881 1.074160 1.230860 1.040931 1.191774 1.114582 1.316749 1.139757 1.178855 1.176265 1.205960 1.119386 1.165751 1.238505 1.212985 1.338793 1.203164 1.346052 1.317216 1.424568 1.233614 1.335574 1.301497 1.341561 1.419063 1.390935 1.486475 1.329474 1.406509 1.502707 1.241481 1.494826 1.406464 1.437025 1.554041 1.618150 1.631960 1.443322 1.483821 1.622481 1.445291 1.495917 1.519702 1.541872 1.553517 1.699552 1.665062 1.439495 1.636780 1.550689 1.727296 1.746047 1.791718 2.129114 2.052544 2.250590 2.315601 1.975978 1.881384 1.963911 1.970827 2.177052 2.020534 2.193779 2.246873 2.041036 2.336808 2.170969 2.385242 2.158084 2.073854 2.457073 2.082824 2.385243 2.112042 2.105146 2.116251 1.927384 1.723753 2.010611 2.204884 1.716065 2.028453 1.801181 1.708537 2.058825 1.865867 2.133280 2.411498 2.179347 2.467187 2.696589 2.813729 2.994271 2.794879 2.862873 2.835563 2.948721 2.982572 3.070674 2.980190 3.003715 3.058326 3.011301 2.969128 3.017047 2.825066 2.911840 2.867191 2.865096 2.821392 2.876196 2.652877 2.752956 2.827275 2.700194 2.711276 2.678135 2.668881 2.672956 2.659605 2.617232 2.619337 2.644030 2.646020 2.679322 2.682523 2.601456 2.675429 2.641105 2.628026 2.664966 2.714042 2.681841 2.685141 2.706758 2.736906 2.706382 2.751754 2.802585 2.762207 2.841741 2.868609 2.805088 2.870289 2.896908 2.895797 2.906234 5.139908 57.417564 57.418941 57.417121 57.414937 57.406952 57.409458 57.396860 57.401099 57.399965 57.397061 57.389156 57.392123 57.395773 57.392503 57.383172 57.382291 57.375784 57.377096 57.371250 105.843122 8.162420595503D+02 PT33724.900S 2017-09-20T02:46:51.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13245 0.85921 0.97456 0.83908 0.97635 1.33760 1.09320 0.33754 0.43146 0.19096 1.17434 0.81410 0.72178 0.56662 0.88205 0.86214 0.86587 0.08836 -0.00273 0.02767 1.17429 0.81416 0.72205 0.63850 0.86836 0.90956 0.88301 0.05737 0.21850 0.15684 1.17425 0.81419 0.72155 0.62022 0.86839 0.91799 0.88494 0.05173 0.21512 0.14279 1.17433 0.81412 0.72119 0.56704 0.85982 0.87983 0.87139 0.00135 0.07963 0.04139 1.17429 0.81415 0.72174 0.64377 0.86918 0.91225 0.87986 0.06019 0.19879 0.14358 1.17428 0.81415 0.72159 0.64423 0.91662 0.86584 0.88042 0.19343 0.05530 0.14567 1.17426 0.81420 0.72263 0.61622 0.91411 0.86941 0.88584 0.21814 0.05630 0.15310 1.17426 0.81421 0.72016 0.63849 0.92051 0.85521 0.89235 0.23408 0.04664 0.14276 1.17430 0.81417 0.72297 0.63177 0.91428 0.86265 0.88168 0.21262 0.04066 0.14143 1.17422 0.81427 0.72542 0.70025 0.92097 0.89905 0.90189 0.24647 0.19776 0.20078 1.17434 0.81417 0.72367 0.55289 0.85385 0.88491 0.86895 0.00477 0.10302 0.05205 1.17422 0.81427 0.72543 0.69888 0.90151 0.91894 0.90150 0.20269 0.23952 0.19645 1.17422 0.81410 0.72424 0.64761 0.91455 0.87834 0.90324 0.24349 0.08822 0.18157 1.17462 0.81375 0.79157 0.35157 0.66432 0.93923 0.86362 0.13672 0.02355 0.02785 1.17422 0.81423 0.72498 0.69837 0.89948 0.92078 0.89869 0.17542 0.23668 0.18699 1.17423 0.81431 0.72696 0.68323 0.88512 0.92098 0.91381 0.15622 0.23455 0.22325 1.17429 0.81409 0.72548 0.57532 0.86393 0.87102 0.90209 0.04105 0.05244 0.15054 1.17421 0.81423 0.72311 0.70637 0.90731 0.88215 0.93366 0.18007 0.17057 0.22494 1.17423 0.81431 0.72697 0.68465 0.86264 0.92463 0.93290 0.12498 0.23608 0.22975 0.51484 0.29497 0.51609 0.28132 0.51685 0.28669 0.51636 0.26971 0.51632 0.26575 0.51388 0.28666 0.51506 0.28647 0.51702 0.30401 0.51536 0.29031 0.51526 0.28836 0.51802 0.27194 0.51666 0.27287 0.51036 0.25257 0.51463 0.27302 0.51482 0.28006 0.51579 0.28674 0.51605 0.26730 0.51673 0.25760 0.51628 0.26923 0.51407 0.28821 0.51564 0.26528 0.51775 0.26154 0.51595 0.26651 0.50597 0.25282 0.51049 0.23742 0.51653 0.26941 0.51573 0.26912 0.52104 0.26528 0.51591 0.27042 0.51588 0.26688 0.51619 0.26749 0.51350 0.27439 0.51474 0.26786 0.51873 0.26497 0.50883 0.24726 0.51098 0.25203 0.51383 0.25861 0.51563 0.26589 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 56 57 58 O 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 H H H H H H H H H H -0.172413 -0.000204 -0.442645 -0.411172 -0.010093 -0.417798 -0.411519 -0.424199 -0.438672 -0.396528 -0.781080 -0.032623 -0.773420 -0.569595 0.213188 -0.729847 -0.732657 -0.170247 -0.716625 -0.711125 0.190190 0.202585 0.196453 0.213934 0.217928 0.199460 0.198467 0.178975 0.194337 0.196381 0.210048 0.210468 0.237063 0.212355 0.205120 0.197468 0.216647 0.225670 0.214496 0.197720 0.219078 0.220710 0.217542 0.241210 0.252093 0.214059 0.215155 0.213673 0.213672 0.217247 0.216318 0.212112 0.217401 0.216298 0.243908 0.236996 0.227554 0.218482 0.00000 -9.89616 -9.88947 -9.88731 -9.88657 -9.88369 -9.88133 -9.87935 -9.87898 -9.87890 -9.87500 -9.87400 -9.87338 -9.87160 -9.86882 -9.86403 -0.94708 -0.74067 -0.73058 -0.72489 -0.71143 -0.68441 -0.66422 -0.64915 -0.61859 -0.60044 -0.59747 -0.59474 -0.58850 -0.54882 -0.53802 -0.52809 -0.48483 -0.47341 -0.46961 -0.46117 -0.43414 -0.42372 -0.41042 -0.40376 -0.39567 -0.39558 -0.38693 -0.38202 -0.37941 -0.36686 -0.36496 -0.35745 -0.35108 -0.34770 -0.34390 -0.34355 -0.34178 -0.33474 -0.32164 -0.31946 -0.31608 -0.31155 -0.30881 -0.30511 -0.30381 -0.30108 -0.29637 -0.29049 -0.28902 -0.28399 -0.27688 -0.27423 -0.26864 -0.26436 -0.26192 -0.25938 -0.25220 -0.24852 -0.24320 -0.19592 -0.06087 0.05966 0.08007 0.08209 0.08681 0.09115 0.09696 0.10222 0.10556 0.10979 0.11426 0.11995 0.12368 0.12573 0.13186 0.13367 0.13984 0.14141 0.14459 0.14844 0.14999 0.15063 0.15404 0.15727 0.16292 0.16416 0.16595 0.16757 0.17373 0.17404 0.17533 0.17784 0.17998 0.18395 0.18693 0.19121 0.19541 0.19806 0.19967 0.20357 0.20499 0.20823 0.21336 0.21676 0.22052 0.22451 0.23141 0.23346 0.23822 0.24010 0.24491 0.24648 0.25442 0.25925 0.26360 0.26528 0.27082 0.27771 0.28190 0.28825 0.29216 0.29767 0.30187 0.30752 0.31475 0.31728 0.32112 0.33001 0.33429 0.34014 0.34355 0.34732 0.34845 0.35497 0.36302 0.36476 0.36683 0.37995 0.38364 0.39044 0.40664 0.41195 0.41875 0.42074 0.42802 0.43218 0.43700 0.44307 0.45463 0.46254 0.46870 0.47493 0.48257 0.48742 0.49266 0.49544 0.50303 0.51048 0.51654 0.51721 0.52919 0.53923 0.54254 0.55456 0.55943 0.56562 0.58297 0.59584 0.60555 0.63976 0.64767 0.68197 0.70808 0.73598 0.76271 0.77670 0.80442 0.83830 0.85053 0.86509 0.88028 0.88661 0.89579 0.91907 0.92957 0.94521 0.95253 0.96036 0.97352 0.98102 0.99956 1.01095 1.01419 1.02264 1.02973 1.03734 1.04394 1.04803 1.05955 1.06118 1.06763 1.07742 1.08808 1.09040 1.10187 1.10587 1.12319 1.12603 1.13377 1.13679 1.14547 1.14974 1.16194 1.17042 1.17914 1.19022 1.19789 1.21719 1.22839 1.24049 1.25052 1.26218 1.27861 1.28657 1.30174 1.32578 1.34345 1.34812 1.37049 1.37832 1.40388 1.42349 1.49080 1.51653 1.53163 1.72832 22.43118 22.48735 22.52235 22.55636 22.57709 22.60174 22.61987 22.62823 22.64394 22.64764 22.66379 22.66669 22.67499 22.68490 22.69479 22.69876 22.70050 22.70420 22.71811 41.56210 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 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 -18.75238 -9.98329 -9.91429 -9.90252 -9.89739 -9.89616 -9.88947 -9.88731 -9.88657 -9.88369 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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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13253 0.85914 0.97494 0.87222 1.02482 1.31864 1.02444 0.31276 0.43348 0.26924 1.17436 0.81411 0.72156 0.57793 0.87430 0.85394 0.87007 0.08130 0.01245 0.05281 1.17432 0.81419 0.72167 0.64721 0.85770 0.91230 0.87899 0.04965 0.18767 0.17100 1.17427 0.81421 0.72150 0.62717 0.85954 0.91883 0.88309 0.05496 0.22027 0.14542 1.17436 0.81412 0.72162 0.57596 0.85443 0.86684 0.87960 0.00350 0.05776 0.06558 1.17431 0.81417 0.72168 0.64493 0.86163 0.90996 0.87797 0.05613 0.18773 0.15029 1.17431 0.81418 0.72179 0.64400 0.91279 0.86021 0.87839 0.18170 0.04643 0.15869 1.17428 0.81421 0.72206 0.62628 0.91599 0.86087 0.88266 0.22130 0.05310 0.14862 1.17428 0.81421 0.72113 0.64643 0.92411 0.85816 0.87798 0.20867 0.05348 0.14759 1.17433 0.81419 0.72302 0.63681 0.91182 0.85642 0.87759 0.19597 0.04206 0.15765 1.17427 0.81429 0.72445 0.70140 0.91198 0.88687 0.90047 0.23972 0.18615 0.20565 1.17437 0.81415 0.72312 0.56529 0.84704 0.87555 0.87350 0.00133 0.09598 0.06071 1.17426 0.81430 0.72397 0.70820 0.89185 0.90942 0.90001 0.19443 0.22781 0.21061 1.17425 0.81412 0.72407 0.66088 0.91902 0.86419 0.89879 0.23897 0.07999 0.18214 1.17473 0.81375 0.79243 0.38602 0.73364 0.92254 0.76402 0.09232 0.02606 0.06640 1.17426 0.81432 0.72345 0.70729 0.88202 0.91137 0.90881 0.15578 0.21868 0.23319 1.17427 0.81433 0.72550 0.69111 0.89210 0.91097 0.89464 0.18867 0.23070 0.19649 1.17433 0.81409 0.72559 0.58465 0.85335 0.87130 0.89702 0.05506 0.05351 0.15247 1.17424 0.81432 0.72353 0.70574 0.91666 0.85804 0.93369 0.19409 0.14277 0.23380 1.17427 0.81434 0.72583 0.69429 0.85575 0.92404 0.91759 0.14087 0.22783 0.21387 0.51724 0.29126 0.51402 0.30295 0.51580 0.28248 0.51676 0.25850 0.51486 0.28381 0.51677 0.28821 0.51365 0.29619 0.51466 0.30830 0.51402 0.30374 0.51441 0.28701 0.51733 0.26618 0.51528 0.28317 0.51154 0.24483 0.51431 0.28164 0.51376 0.28318 0.51446 0.30066 0.51138 0.27634 0.51173 0.27688 0.51158 0.27810 0.51768 0.28775 0.51129 0.27318 0.51288 0.26899 0.51130 0.27648 0.50533 0.25402 0.51303 0.24390 0.51190 0.28891 0.51146 0.28914 0.50931 0.23861 0.51137 0.28014 0.51162 0.27823 0.51183 0.27764 0.51498 0.26777 0.51054 0.28265 0.51163 0.25581 0.50713 0.25795 0.50905 0.25907 0.51012 0.26454 0.51180 0.27038 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 56 57 58 O 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 H H H H H H H H H H -0.222211 -0.032818 -0.414687 -0.419260 -0.013771 -0.398794 -0.392506 -0.419381 -0.426037 -0.389852 -0.745264 -0.031034 -0.754858 -0.556414 0.228106 -0.729174 -0.718782 -0.181390 -0.696870 -0.688664 0.191504 0.183032 0.201725 0.224745 0.201330 0.195021 0.190157 0.177041 0.182239 0.198583 0.216495 0.201551 0.243639 0.204049 0.203067 0.184887 0.212274 0.211389 0.210323 0.194567 0.215528 0.218133 0.212224 0.240658 0.243064 0.199193 0.199400 0.252086 0.208492 0.210150 0.210529 0.217255 0.206816 0.232562 0.234922 0.231875 0.225345 0.217813 0.00000 7.25264186e-01 2.86044939e-01 -7.25145830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8434 0.7271 -1.8431 2.7063 -121.5159 -129.9334 -131.8907 -1.8261 -3.7076 2.6093 6.2641 -2.1534 -4.1107 -1.8261 -3.7076 2.6093 79.9786 20.0591 28.8060 24.6914 -7.4927 6.2790 14.1307 8.1528 8.0115 12.1319 -6452.3497 -5006.6695 -616.9382 45.6087 187.1385 96.5482 -21.6010 222.0479 -11.7281 -1943.7820 -1211.2334 -951.4013 0.9846 70.8260 36.9291 0 -820.9014491 5.7E-9 9.068E-6 4.6572058,-1.6009892,-3.0562166,-1.3576871,-2.7564779,1.9399814 C01[X(C19H38O1)] 0.7252642 0.2860449 -0.7251458 @ 0.000011898 -0.000006596 0.000002569 -0.000013421 -0.000001414 0.000002253 0.000012732 0.000003182 -0.000015291 -0.000003155 -0.000005802 0.000000984 0.000012507 -0.000009012 -0.000007690 -0.000014367 -0.000015126 0.000003643 0.000025110 0.000012434 0.000012232 0.000020308 -0.000020791 -0.000008778 -0.000012567 0.000001691 0.000014537 -0.000009942 0.000027572 0.000004428 0.000005368 0.000005381 -0.000014207 -0.000006866 -0.000008036 -0.000021300 0.000002423 0.000004581 -0.000002768 0.000024173 -0.000006956 0.000010077 -0.000019164 0.000014686 -0.000001781 0.000011869 0.000015255 -0.000001110 -0.000004215 0.000000085 0.000002823 0.000046169 0.000019362 0.000012635 -0.000016816 -0.000015353 0.000012833 -0.000010082 -0.000001300 0.000004471 -0.000003346 -0.000004203 -0.000010345 -0.000000960 -0.000000374 -0.000004269 0.000001417 0.000003375 -0.000002420 -0.000006375 0.000005849 0.000003747 -0.000003657 0.000001608 -0.000006286 -0.000000401 0.000012550 0.000000744 0.000000139 0.000002701 -0.000000297 -0.000001098 0.000010307 -0.000007130 -0.000007635 -0.000001117 -0.000008954 -0.000009787 0.000000418 -0.000006837 -0.000007880 -0.000001977 -0.000007353 -0.000005739 0.000001285 0.000000891 0.000004212 -0.000000015 -0.000003151 -0.000003280 -0.000001992 0.000003101 -0.000002429 -0.000006731 -0.000006337 -0.000003998 0.000000168 -0.000007152 0.000001836 0.000000009 -0.000010691 -0.000007124 -0.000004192 -0.000013773 -0.000002019 -0.000008642 -0.000005511 -0.000004166 -0.000003270 0.000005130 0.000000827 -0.000007625 0.000004870 -0.000000639 0.000007360 0.000009213 -0.000005981 -0.000001600 0.000002276 0.000000076 -0.000001441 0.000010702 -0.000006859 -0.000002738 0.000008912 0.000002660 -0.000005821 0.000000168 0.000003840 0.000003521 0.000003125 -0.000008253 -0.000008845 -0.000000510 0.000004511 0.000004214 0.000001071 0.000011575 0.000000201 -0.000006579 0.000006378 -0.000008395 -0.000003596 -0.000004780 -0.000004568 0.000003837 0.000000504 0.000002182 0.000009442 0.000007405 -0.000002672 0.000003244 -0.000000243 0.000003584 0.000001467 -0.000004776 0.000000478 0.000006820 -0.000002447 0.000006541 0.000015083 -0.000003469 -0.000003974 0.000006786 244.20269999999988 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000180973 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H38O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7566.inp" -scrdir="/scratch/" chk=000180973-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 000180973 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000433 0.000100 0.083017 0.022805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.416144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.0910561057 276 632 276 80 80 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 58 58 58 1.00e+00 60 F C19H38O 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 0 0 0 244.20269999999988 AuxInfo=1/0/N:16,17,19,20,11,13,8,4,10,7,3,6,9,14,12,18,2,5,15,1/E:(1,2)(3,4)/CRV:19.3,20.1/rA:58O1CCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s2;s7;s5;s8;s2;s10;s5;s9;s1s14;s12;s12;s15;s18;s18;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2766858 0.2065193 0.1264256 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= 19306 NPrTT= 94062 LenC2= 16987 LenP2D= 50959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.36D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -820.275045441333 -820.505311526333 -0.230266085000 -820.773512210544 -0.268200684211 -819.527738140536 1.245774070008 -820.743941433334 -1.216203292798 -820.900694660857 -0.156753227523 -820.901100958834 -0.000406297977 -820.901193123988 -0.000092165154 -820.901196120110 -0.000002996122 -820.901329251119 -0.000133131010 -820.901335455146 -0.000006204027 -820.901335430231 0.000000024915 -820.901335482322 -0.000000052091 -820.901335483313 -0.000000000990 -820.901335484057 -0.000000000744 -820.901335484047 0.000000000010 -820.901335484 16 8.162423083948e+02 -5.225270895059e+03 1.928036195075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250978 IEndB= 250978 NGot= 402653184 MDV= 402495299 LenX= 402495299 LenY= 402418682 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652324 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= 760000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.82D+02 3.02D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.73D+01 1.43D+00. 174 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.88D-02 1.41D-02. 174 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.03D-05 2.46D-04. 61 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.35D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.04D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 760 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.642 -4.013 226.650 4.879 0.828 170.395 324.721 1.759 321.737 14.618 9.268 316.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9953.900S 2017-09-20T03:28:52.000+02:00 -18.75240 -9.98329 -9.91430 -9.90252 -9.89740 -9.89617 -9.88947 -9.88730 -9.88657 -9.88369 -9.88134 -9.87935 -9.87898 -9.87890 -9.87500 -9.87399 -9.87337 -9.87160 -9.86881 -9.86403 -0.94709 -0.74067 -0.73058 -0.72489 -0.71142 -0.68441 -0.66422 -0.64915 -0.61859 -0.60044 -0.59747 -0.59474 -0.58850 -0.54882 -0.53802 -0.52809 -0.48483 -0.47341 -0.46961 -0.46117 -0.43414 -0.42372 -0.41042 -0.40376 -0.39566 -0.39557 -0.38693 -0.38202 -0.37940 -0.36687 -0.36496 -0.35745 -0.35108 -0.34770 -0.34390 -0.34355 -0.34178 -0.33474 -0.32164 -0.31946 -0.31608 -0.31155 -0.30881 -0.30510 -0.30381 -0.30108 -0.29637 -0.29049 -0.28902 -0.28399 -0.27688 -0.27423 -0.26864 -0.26436 -0.26192 -0.25938 -0.25220 -0.24852 -0.24320 -0.19593 -0.06087 0.05966 0.08006 0.08209 0.08681 0.09115 0.09696 0.10223 0.10556 0.10980 0.11426 0.11994 0.12368 0.12573 0.13186 0.13367 0.13984 0.14141 0.14459 0.14844 0.14999 0.15064 0.15404 0.15727 0.16291 0.16416 0.16595 0.16757 0.17374 0.17404 0.17534 0.17784 0.17998 0.18395 0.18694 0.19121 0.19540 0.19806 0.19967 0.20357 0.20499 0.20823 0.21335 0.21677 0.22052 0.22451 0.23141 0.23346 0.23822 0.24010 0.24491 0.24647 0.25442 0.25925 0.26360 0.26528 0.27082 0.27770 0.28190 0.28824 0.29215 0.29766 0.30187 0.30751 0.31475 0.31727 0.32111 0.33001 0.33429 0.34015 0.34355 0.34731 0.34844 0.35497 0.36301 0.36476 0.36683 0.37994 0.38364 0.39044 0.40664 0.41195 0.41874 0.42074 0.42800 0.43218 0.43701 0.44307 0.45463 0.46255 0.46871 0.47493 0.48257 0.48740 0.49267 0.49544 0.50304 0.51047 0.51654 0.51720 0.52920 0.53924 0.54255 0.55457 0.55946 0.56563 0.58298 0.59582 0.60557 0.63975 0.64765 0.68196 0.70809 0.73599 0.76272 0.77671 0.80443 0.83830 0.85053 0.86511 0.88028 0.88661 0.89579 0.91906 0.92957 0.94521 0.95253 0.96036 0.97352 0.98103 0.99957 1.01096 1.01419 1.02264 1.02973 1.03735 1.04394 1.04804 1.05956 1.06118 1.06763 1.07742 1.08808 1.09039 1.10187 1.10587 1.12319 1.12603 1.13377 1.13679 1.14547 1.14975 1.16194 1.17043 1.17915 1.19022 1.19788 1.21719 1.22839 1.24049 1.25052 1.26218 1.27861 1.28656 1.30173 1.32579 1.34346 1.34812 1.37049 1.37832 1.40389 1.42349 1.49081 1.51653 1.53163 1.72832 22.43118 22.48736 22.52235 22.55637 22.57709 22.60174 22.61987 22.62823 22.64394 22.64764 22.66379 22.66669 22.67499 22.68490 22.69479 22.69877 22.70050 22.70421 22.71812 41.56208 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 56 57 58 O 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 H H H H H H H H H H -0.222248 -0.032781 -0.414450 -0.419335 -0.013885 -0.398872 -0.392477 -0.419321 -0.425895 -0.389667 -0.745295 -0.030988 -0.754819 -0.556423 0.228314 -0.729302 -0.718711 -0.181681 -0.697032 -0.688531 0.191445 0.183029 0.201639 0.224728 0.201328 0.195020 0.190167 0.177077 0.182217 0.198563 0.216426 0.201518 0.243632 0.204018 0.203015 0.184846 0.212272 0.211396 0.210340 0.194546 0.215530 0.218146 0.212206 0.240639 0.243047 0.199205 0.199414 0.252148 0.208489 0.210102 0.210492 0.217324 0.206851 0.232614 0.234975 0.231863 0.225329 0.217802 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 O C C C C C C C C C C C C C C C C C C C -0.222248 0.158665 -0.029782 0.006721 0.181134 -0.031628 -0.011697 -0.001377 0.021755 -0.001806 -0.111287 0.163558 -0.108938 -0.072738 0.228314 -0.078534 -0.089627 0.035643 -0.022592 -0.013536 0.00000 -7.19326348e-01 -4.07867281e-01 -6.70962408e-01 2.25641978e+02 -4.01264070e+00 2.26650064e+02 4.87931761e+00 8.28244407e-01 1.70394593e+02 -19.2178 -9.8419 -0.0001 0.0007 0.0008 2.1221 7.3996 16.3763 27.6505 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 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|A|A|A|A|A|A|A|A|A -8.8580 15.3659 27.4674 33.0261 34.7716 38.4325 57.7476 75.3841 85.2029 94.7724 104.5849 114.1119 117.3691 144.2936 175.7962 188.8103 199.8978 205.0422 206.8395 222.9618 229.2387 232.6539 233.7341 242.8989 244.4891 286.0079 291.8182 300.3241 322.7239 352.6061 353.6754 378.6443 412.3336 422.1330 427.8183 429.6835 508.0958 545.9509 557.8600 584.7691 629.8525 725.7226 734.1717 760.5142 768.2789 779.1626 804.9500 819.4128 837.5305 848.2270 880.8742 914.2699 921.2642 923.7993 931.1668 951.1900 953.1060 955.2287 964.0401 969.9611 973.7645 984.5915 988.5407 997.9685 1030.7606 1043.1523 1053.0586 1062.3821 1066.1582 1077.2830 1099.3708 1110.9779 1112.2316 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