Gaussian 09 GINC-KIMIK2073 CBGUSER 000221357 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2441999999998 0 1 AuxInfo=1/0/N:14,15,25,12,13,9,10,23,8,22,24,11,6,7,5,21,18,19,20,16,17,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:8.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:58ONNN2CCCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s6;s7;s3s8;s9;s10;s12;s13;s3;s4s16;s16;s17;s1s18;s19s20;s19;s22;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;s18;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15486.inp" -scrdir="/scratch/" chk=000221357.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000221357 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R58 R59 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 20 25 5 6 7 11 16 44 17 24 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 38 39 14 40 41 15 42 43 45 46 47 48 49 50 17 18 19 20 51 21 22 21 52 23 53 24 54 55 56 57 58 1.3766 1.4474 1.4988 1.4993 1.5006 1.4835 1.3745 1.0209 1.385 1.3285 1.5406 1.1103 1.1138 1.5385 1.1152 1.1111 1.5391 1.1124 1.1118 1.5337 1.1071 1.1101 1.5345 1.1069 1.109 1.5344 1.1066 1.1091 1.1134 1.1299 1.5252 1.106 1.1179 1.5266 1.1065 1.1101 1.0953 1.0991 1.0947 1.0956 1.0959 1.0956 1.4648 1.401 1.4258 1.4097 1.081 1.4107 1.4382 1.3916 1.0836 1.3688 1.0891 1.4352 1.0873 1.0944 1.094 1.0937 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 6 11 11 16 17 2 2 2 8 8 26 2 2 2 9 9 28 2 2 2 10 10 30 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 13 13 36 3 3 3 8 8 38 9 9 9 14 14 40 10 10 10 15 15 42 12 12 12 45 45 46 13 13 13 48 48 49 3 3 17 4 4 16 16 16 20 17 17 21 1 1 18 19 19 20 19 19 23 22 22 24 4 4 23 1 1 1 56 56 57 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 6 7 7 16 44 44 24 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 8 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 45 46 47 46 47 47 48 49 50 49 50 50 17 18 18 16 19 19 20 51 51 21 22 22 18 21 21 20 52 52 23 53 53 24 54 54 23 55 55 56 57 58 57 58 58 118.5614 112.1454 111.0216 111.4423 123.3295 117.3244 119.1608 118.6428 108.742 113.1114 109.8688 109.7695 109.2937 105.9856 111.1209 107.712 112.7277 109.02 109.5753 106.5045 110.9169 108.2514 112.6056 109.0829 109.3976 106.43 112.2341 109.7312 109.6403 111.0529 108.3053 105.6487 112.1995 108.8128 110.2911 110.09 109.4115 105.8385 112.1472 108.9466 109.9351 110.1029 109.4994 106.0243 110.7188 109.1813 109.9015 110.3406 109.3832 107.2495 111.9362 110.068 108.6409 110.3188 109.8942 105.7843 111.8303 109.9654 109.0235 109.948 110.1476 105.7422 111.921 111.5142 111.4229 107.2913 107.3331 107.0949 111.1344 111.591 111.7281 107.3438 107.4032 107.4072 118.3252 122.7184 118.9511 118.4125 122.3042 119.2832 119.2779 120.4583 120.2637 120.633 117.1038 122.2629 123.9159 112.6699 123.4139 118.4378 121.1159 120.4464 119.9603 118.4262 121.6135 119.0553 121.8195 119.1252 122.9325 117.2427 119.8248 110.3282 110.2352 101.7893 111.9228 111.0873 111.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 20 20 20 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 16 16 16 44 44 44 11 11 44 44 24 24 17 17 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 3 3 18 18 3 3 17 17 4 4 16 16 16 16 51 51 17 17 22 22 17 17 21 21 1 1 18 18 19 19 53 53 22 22 54 54 1 1 1 1 1 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 17 17 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 18 21 56 57 58 8 26 27 8 26 27 9 28 29 9 28 29 10 30 31 10 30 31 8 38 39 8 38 39 17 18 17 18 16 19 23 55 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 3 38 39 3 38 39 3 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 4 19 4 19 20 51 20 51 21 22 21 22 1 21 1 21 20 52 20 52 23 53 23 53 19 52 19 52 24 54 24 54 4 55 4 55 0.5124 -179.6681 -61.5822 62.5365 -179.5697 144.3768 -93.405 24.7985 -90.2275 31.9908 150.1943 -70.5848 170.0666 52.8658 164.2504 44.9018 -72.299 162.2296 42.5873 -74.7949 -71.9818 168.3758 50.9937 171.833 -66.4948 50.8821 -3.1689 118.5033 -124.1198 -176.6802 4.1677 -1.7653 179.0826 -179.84 0.2907 0.008 179.9881 -71.8431 164.1764 48.565 163.9343 39.9538 -75.6576 48.093 -75.8875 168.5011 -61.4973 176.4325 60.7511 57.0664 -65.0038 179.3148 173.2667 51.1965 -64.4849 -65.4013 172.4535 56.6704 53.7423 -68.4029 175.814 169.7896 47.6444 -68.1387 -79.3495 159.6624 41.9079 43.8918 -77.0963 165.1492 159.4722 38.4842 -79.2703 -176.2806 -53.2104 62.1851 -54.9406 68.1297 -176.4748 60.9725 -175.9572 -60.5617 -179.4108 -56.9617 58.5432 -57.9265 64.5226 -179.9725 58.2695 -179.2814 -63.7764 55.3921 -64.8081 175.5824 -67.5361 172.2637 52.6542 176.2021 56.0019 -63.6076 179.944 -60.2742 59.9943 57.485 177.2668 -62.4647 -58.6572 61.1247 -178.6068 1.6216 -178.505 -179.1936 0.6798 178.6189 -1.4064 -0.5282 179.4466 179.4287 -0.3962 -0.4396 179.7355 179.9391 0.1386 -0.0357 -179.8362 0.0488 -179.9826 179.8645 -0.1669 0.2082 -179.7711 -179.6136 0.4071 -179.7089 0.3223 0.1117 -179.8571 0.0654 -179.9499 -179.956 0.0287 -0.1859 179.8345 179.8289 -0.1507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 348 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= 23436 NPrTT= 117027 LenC2= 19981 LenP2D= 60307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.78D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00209 0.00254 0.00285 0.00300 0.00354 0.00387 0.00433 0.00474 0.00629 0.00703 0.00758 0.01058 0.01191 0.01510 0.01641 0.01788 0.01822 0.01869 0.01879 0.01934 0.01957 0.02021 0.02033 0.02058 0.02073 0.02118 0.02144 0.02295 0.02351 0.02911 0.03451 0.03505 0.03518 0.03545 0.03786 0.04250 0.04431 0.04541 0.04740 0.04760 0.04796 0.04858 0.04868 0.05240 0.05387 0.05438 0.05482 0.05485 0.05535 0.05556 0.05663 0.06521 0.08325 0.08356 0.08409 0.08415 0.08473 0.08861 0.09299 0.09391 0.09472 0.09897 0.10626 0.11602 0.12180 0.12245 0.12267 0.12366 0.12813 0.12975 0.13010 0.13974 0.14225 0.15948 0.15975 0.15979 0.15989 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16014 0.16033 0.16056 0.16410 0.18580 0.19535 0.20933 0.21492 0.21736 0.21842 0.22041 0.22077 0.22284 0.23114 0.23211 0.23650 0.23820 0.24372 0.24417 0.24915 0.24985 0.25181 0.25657 0.26579 0.28498 0.28746 0.28830 0.29006 0.29227 0.29542 0.29798 0.29935 0.30868 0.31483 0.32099 0.32169 0.32221 0.32324 0.32357 0.32383 0.32463 0.32578 0.32607 0.32690 0.32812 0.32849 0.32895 0.32928 0.32975 0.33025 0.33105 0.33271 0.33834 0.33954 0.33962 0.34150 0.34172 0.34199 0.34273 0.34305 0.34344 0.34396 0.34593 0.34907 0.35027 0.35170 0.35558 0.35920 0.36510 0.36797 0.38799 0.39506 0.39781 0.40404 0.42166 0.43874 0.44157 0.45366 0.46121 0.47319 0.49945 0.50257 0.51724 0.57288 RFO step: Lambda=-1.03682687D-07. 1 2 3 0.00179972 0.00000182 0.00000000 0.00000061 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 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 2.65667 2.76634 2.81057 2.81700 2.81440 2.76614 2.60261 1.94183 2.60966 2.54866 2.92345 2.11319 2.08930 2.92116 2.09148 2.11371 2.92050 2.09276 2.11534 2.91284 2.09789 2.09052 2.91977 2.09776 2.09547 2.91886 2.09795 2.09578 2.10278 2.09616 2.91670 2.09811 2.09376 2.91667 2.09790 2.09254 2.09143 2.09061 2.09161 2.08969 2.09128 2.09161 2.75078 2.66886 2.73138 2.70034 2.06414 2.69047 2.71566 2.65278 2.06660 2.64038 2.07149 2.70383 2.06886 2.07127 2.09258 2.09295 2.07911 2.06435 1.96552 1.96452 1.96965 2.19102 2.10115 1.98283 2.06459 1.96233 1.94218 1.89096 1.91042 1.89464 1.85976 1.97422 1.88624 1.93322 1.89309 1.91608 1.85654 1.97849 1.88674 1.93545 1.89045 1.91345 1.85435 1.96552 1.91108 1.91312 1.91458 1.89607 1.86046 1.97300 1.89625 1.91513 1.91014 1.90840 1.85731 1.97637 1.89433 1.91459 1.91219 1.90668 1.85579 1.92997 1.93256 1.92068 1.92156 1.88234 1.87529 1.97150 1.90251 1.89214 1.91332 1.92366 1.85703 1.97096 1.90308 1.89154 1.91215 1.92266 1.86000 1.93973 1.93592 1.94598 1.87640 1.87669 1.88627 1.94659 1.93557 1.94043 1.88095 1.88016 1.87723 2.03413 2.17025 2.07880 2.04102 2.15415 2.08801 2.09186 2.08711 2.10422 2.09650 2.02889 2.15779 2.14099 2.00982 2.13238 2.07874 2.11862 2.08582 2.09466 2.08030 2.10823 2.08229 2.11442 2.08648 2.14178 2.03613 2.10527 1.94461 1.94632 1.83178 1.91421 1.91362 1.91153 -0.02653 3.11722 -1.05583 1.08947 -3.12558 2.59925 -1.53369 0.50534 -1.43335 0.71689 2.75592 -1.42491 2.76209 0.73476 2.61035 0.51417 -1.51317 2.64364 0.54775 -1.47846 -1.39110 2.79619 0.76998 2.93682 -1.21164 0.85903 -0.35098 1.78375 -2.42876 3.06986 -0.07396 0.06585 -3.07797 3.14143 -0.00401 -0.00044 3.14053 -1.23143 2.91664 0.88150 2.88383 0.74872 -1.28642 0.86035 -1.27477 2.97328 -1.23559 2.92370 0.89966 0.85668 -1.26721 2.99193 2.87854 0.75465 -1.26939 -1.18318 2.97265 0.95179 0.91060 -1.21676 3.04557 2.92696 0.79960 -1.22126 -1.24201 2.90002 0.85884 0.89113 -1.25003 2.99198 2.91853 0.77738 -1.26380 3.07979 -1.07199 0.94261 -1.08733 1.04407 3.05868 0.94078 3.07219 -1.19639 3.07642 -1.07681 0.94130 -1.08943 1.04054 3.05864 0.93705 3.06701 -1.19807 1.03064 -1.05585 3.12421 -1.09468 3.10201 0.99889 -3.13309 1.06361 -1.03952 3.12567 -1.06095 1.02681 1.00081 3.09738 -1.09805 -1.03992 1.05664 -3.13879 -0.01655 3.12873 3.12715 -0.01076 -3.12454 0.02088 0.01477 -3.12299 -3.13682 0.00577 0.00083 -3.13976 3.13473 -0.00917 -0.01073 3.12855 0.00498 -3.13863 -3.13769 0.00189 -0.00317 3.13961 3.13946 -0.00095 3.13851 -0.00111 -0.00094 -3.14056 -0.00080 -3.14088 3.13958 -0.00050 0.00282 -3.13813 -3.14026 0.00198 0.00003 0.00000 0.00005 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00003 -0.00010 0.00004 0.00014 -0.00004 -0.00021 0.00016 0.00001 0.00021 -0.00005 -0.00009 0.00023 0.00020 -0.00018 -0.00024 -0.00009 0.00006 -0.00023 0.00049 -0.00044 0.00001 0.00008 0.00011 -0.00003 0.00027 -0.00025 -0.00011 0.00004 0.00008 -0.00012 0.00004 0.00010 -0.00008 0.00005 0.00002 0.00004 0.00006 -0.00011 -0.00014 0.00005 0.00011 0.00005 0.00005 0.00002 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00017 -0.00010 0.00021 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00014 0.00014 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00006 0.00008 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00007 0.00004 0.00102 0.00099 -0.00112 -0.00110 -0.00105 0.00056 0.00046 0.00039 0.00122 0.00111 0.00104 0.00007 0.00004 0.00016 -0.00060 -0.00062 -0.00050 -0.00088 -0.00112 -0.00110 -0.00015 -0.00039 -0.00037 -0.00191 -0.00208 -0.00197 -0.00110 -0.00127 -0.00116 0.00082 0.00111 0.00006 0.00035 -0.00002 -0.00005 0.00001 -0.00002 -0.00062 -0.00061 -0.00070 -0.00048 -0.00048 -0.00056 -0.00042 -0.00041 -0.00050 -0.00096 -0.00117 -0.00133 -0.00097 -0.00118 -0.00135 -0.00092 -0.00113 -0.00130 -0.00114 -0.00118 -0.00130 -0.00094 -0.00097 -0.00109 -0.00096 -0.00099 -0.00111 -0.00038 -0.00029 -0.00029 -0.00013 -0.00004 -0.00004 -0.00025 -0.00016 -0.00016 -0.00108 -0.00119 -0.00109 -0.00060 -0.00071 -0.00061 -0.00042 -0.00053 -0.00042 -0.00093 -0.00094 -0.00091 -0.00068 -0.00069 -0.00066 -0.00062 -0.00063 -0.00060 0.00047 0.00066 0.00036 0.00047 0.00066 0.00036 0.00039 0.00057 0.00028 0.00029 0.00028 0.00028 0.00024 0.00023 0.00023 0.00031 0.00030 0.00030 0.00002 0.00005 -0.00026 -0.00023 0.00000 0.00004 0.00030 0.00034 0.00005 0.00008 0.00001 0.00005 -0.00020 -0.00017 -0.00024 -0.00021 0.00013 -0.00003 0.00009 -0.00007 -0.00008 -0.00003 -0.00004 0.00001 -0.00002 0.00013 -0.00005 0.00010 0.00004 0.00005 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 2.65670 2.76633 2.81072 2.81720 2.81450 2.76612 2.60256 1.94184 2.60961 2.54868 2.92357 2.11313 2.08934 2.92123 2.09151 2.11361 2.92054 2.09279 2.11525 2.91298 2.09787 2.09053 2.91983 2.09771 2.09549 2.91882 2.09793 2.09581 2.10276 2.09614 2.91672 2.09808 2.09381 2.91665 2.09794 2.09258 2.09141 2.09058 2.09165 2.08970 2.09128 2.09160 2.75082 2.66885 2.73137 2.70038 2.06415 2.69049 2.71566 2.65279 2.06658 2.64040 2.07149 2.70383 2.06886 2.07126 2.09258 2.09295 2.07911 2.06447 1.96583 1.96470 1.96982 2.19130 2.10105 1.98273 2.06462 1.96243 1.94206 1.89104 1.91035 1.89469 1.85972 1.97420 1.88621 1.93313 1.89313 1.91622 1.85650 1.97827 1.88689 1.93545 1.89066 1.91340 1.85426 1.96576 1.91128 1.91294 1.91434 1.89598 1.86052 1.97278 1.89675 1.91469 1.91014 1.90848 1.85742 1.97634 1.89461 1.91434 1.91208 1.90672 1.85587 1.92985 1.93260 1.92078 1.92147 1.88239 1.87531 1.97153 1.90256 1.89203 1.91318 1.92371 1.85714 1.97102 1.90312 1.89156 1.91209 1.92260 1.86000 1.93975 1.93594 1.94600 1.87623 1.87658 1.88648 1.94661 1.93556 1.94044 1.88094 1.88015 1.87723 2.03399 2.17040 2.07880 2.04098 2.15417 2.08802 2.09183 2.08705 2.10430 2.09649 2.02886 2.15783 2.14100 2.00979 2.13239 2.07874 2.11864 2.08580 2.09467 2.08031 2.10820 2.08230 2.11439 2.08649 2.14174 2.03614 2.10531 1.94460 1.94630 1.83181 1.91425 1.91356 1.91157 -0.02551 3.11821 -1.05695 1.08837 -3.12663 2.59981 -1.53324 0.50572 -1.43213 0.71800 2.75697 -1.42484 2.76213 0.73492 2.60976 0.51355 -1.51367 2.64276 0.54663 -1.47956 -1.39126 2.79580 0.76961 2.93490 -1.21372 0.85706 -0.35208 1.78249 -2.42992 3.07068 -0.07285 0.06590 -3.07762 3.14141 -0.00406 -0.00043 3.14051 -1.23205 2.91602 0.88080 2.88336 0.74825 -1.28698 0.85993 -1.27518 2.97278 -1.23655 2.92254 0.89832 0.85571 -1.26839 2.99058 2.87762 0.75352 -1.27069 -1.18432 2.97147 0.95050 0.90966 -1.21773 3.04448 2.92600 0.79860 -1.22237 -1.24239 2.89973 0.85855 0.89100 -1.25007 2.99193 2.91829 0.77722 -1.26396 3.07871 -1.07319 0.94153 -1.08794 1.04336 3.05807 0.94037 3.07166 -1.19681 3.07549 -1.07774 0.94039 -1.09010 1.03985 3.05798 0.93643 3.06638 -1.19867 1.03111 -1.05519 3.12457 -1.09421 3.10267 0.99925 -3.13270 1.06418 -1.03924 3.12596 -1.06067 1.02709 1.00105 3.09761 -1.09781 -1.03962 1.05694 -3.13848 -0.01653 3.12878 3.12689 -0.01099 -3.12454 0.02092 0.01507 -3.12265 -3.13677 0.00585 0.00085 -3.13971 3.13453 -0.00934 -0.01097 3.12834 0.00511 -3.13865 -3.13760 0.00182 -0.00325 3.13958 3.13942 -0.00094 3.13848 -0.00098 -0.00099 -3.14046 -0.00076 -3.14083 3.13958 -0.00050 0.00282 -3.13810 -3.14027 0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.007238 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.590725e-07 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 R58 R59 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 20 25 5 6 7 11 16 44 17 24 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 38 39 14 40 41 15 42 43 45 46 47 48 49 50 17 18 19 20 51 21 22 21 52 23 53 24 54 55 56 57 58 1.4058 1.4639 1.4873 1.4907 1.4893 1.4638 1.3772 1.0276 1.381 1.3487 1.547 1.1183 1.1056 1.5458 1.1068 1.1185 1.5455 1.1074 1.1194 1.5414 1.1102 1.1063 1.5451 1.1101 1.1089 1.5446 1.1102 1.109 1.1127 1.1092 1.5435 1.1103 1.108 1.5434 1.1102 1.1073 1.1067 1.1063 1.1068 1.1058 1.1067 1.1068 1.4556 1.4123 1.4454 1.429 1.0923 1.4237 1.4371 1.4038 1.0936 1.3972 1.0962 1.4308 1.0948 1.0961 1.1073 1.1075 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 5 5 6 11 11 16 17 2 2 2 8 8 26 2 2 2 9 9 28 2 2 2 10 10 30 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 13 13 36 3 3 3 8 8 38 9 9 9 14 14 40 10 10 10 15 15 42 12 12 12 45 45 46 13 13 13 48 48 49 3 3 17 4 4 16 16 16 20 17 17 21 1 1 18 19 19 20 19 19 23 22 22 24 4 4 23 1 1 1 56 56 57 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 6 7 7 16 44 44 24 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 8 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 45 46 47 46 47 47 48 49 50 49 50 50 17 18 18 16 19 19 20 51 51 21 22 22 18 21 21 20 52 52 23 53 53 24 54 54 23 55 55 56 57 58 57 58 58 118.2788 112.616 112.5586 112.8528 125.5362 120.3869 113.6079 118.2924 112.433 111.2787 108.3439 109.459 108.555 106.5564 113.1144 108.0736 110.7656 108.4658 109.7834 106.3719 113.3589 108.102 110.8929 108.3149 109.6325 106.2465 112.6162 109.4967 109.6138 109.6976 108.6366 106.5966 113.0448 108.6473 109.7289 109.4427 109.3432 106.4161 113.2377 108.5372 109.6977 109.5602 109.2446 106.3291 110.5792 110.7275 110.0467 110.097 107.8504 107.4463 112.9584 109.0056 108.4118 109.6252 110.2176 106.3998 112.9279 109.0383 108.3772 109.5583 110.1601 106.5701 111.1386 110.9201 111.4966 107.5098 107.5263 108.075 111.5316 110.8997 111.1784 107.7708 107.7253 107.5575 116.5471 124.3464 119.1064 116.9418 123.4239 119.634 119.8545 119.5825 120.5626 120.1208 116.2467 123.6324 122.6695 115.1542 122.1761 119.1033 121.3882 119.5085 120.0151 119.1922 120.7926 119.3062 121.1475 119.5463 122.7149 116.6618 120.6233 111.4179 111.5161 104.9533 109.6763 109.6426 109.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 20 20 20 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 16 16 16 44 44 44 11 11 44 44 24 24 17 17 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 3 3 18 18 3 3 17 17 4 4 16 16 16 16 51 51 17 17 22 22 17 17 21 21 1 1 18 18 19 19 53 53 22 22 54 1 1 1 1 1 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 20 20 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 17 17 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 18 21 56 57 58 8 26 27 8 26 27 9 28 29 9 28 29 10 30 31 10 30 31 8 38 39 8 38 39 17 18 17 18 16 19 23 55 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 3 38 39 3 38 39 3 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 4 19 4 19 20 51 20 51 21 22 21 22 1 21 1 21 20 52 20 52 23 53 23 53 19 52 19 52 24 54 24 54 4 55 4 -1.52 178.6035 -60.4946 62.4219 -179.0826 148.9262 -87.8742 28.9536 -82.1246 41.075 157.9028 -81.6412 158.256 42.0985 149.5623 29.4595 -86.698 151.4694 31.3837 -84.7096 -79.7044 160.2098 44.1165 168.2671 -69.4219 49.2188 -20.1096 102.2014 -139.1579 175.8901 -4.2377 3.7729 -176.3549 179.9905 -0.2296 -0.0252 179.9393 -70.556 167.1111 50.506 165.2315 42.8986 -73.7065 49.2942 -73.0388 170.3562 -70.7942 167.5157 51.5466 49.0842 -72.6059 171.425 164.9283 43.2382 -72.7309 -67.7911 170.3201 54.5337 52.1735 -69.7154 174.4983 167.7024 45.8135 -69.9728 -71.1619 166.1588 49.208 51.0579 -71.6214 171.4278 167.2197 44.5404 -72.4104 176.459 -61.4207 54.0078 -62.2996 59.8207 175.2492 53.903 176.0233 -68.5481 176.2657 -61.6965 53.9325 -62.4196 59.6183 175.2473 53.689 175.7268 -68.6442 59.0514 -60.4957 179.004 -62.7206 177.7322 57.2319 -179.5126 60.9402 -59.56 179.0876 -60.7882 58.8317 57.3425 177.4666 -62.9135 -59.5833 60.5408 -179.8393 -0.9483 179.263 179.1724 -0.6162 -179.0231 1.1965 0.8461 -178.9343 -179.7266 0.3306 0.0477 -179.8951 179.6067 -0.5254 -0.615 179.2528 0.2853 -179.8301 -179.7762 0.1083 -0.1818 179.8863 179.8776 -0.0543 179.8233 -0.0635 -0.0539 -179.9406 -0.046 -179.9594 179.8848 -0.0286 0.1618 -179.8014 -179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 2.9736 -0.4193 0.0726 3.0039 -148.7831 -145.6278 -153.3067 -2.8234 3.0843 3.3671 0.4561 3.6114 -4.0675 -2.8234 3.0843 3.3671 -59.6686 -76.7665 -23.5056 -37.0568 37.4458 2.9369 7.4681 -22.0786 -8.8908 -13.9078 -10297.9872 -2569.0370 -2109.1374 427.5568 273.0894 680.1787 -420.9004 246.1720 -499.2905 -2169.1079 -2183.3537 -743.6213 -153.7531 47.7632 238.1883 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 0 310.2441999999998 AuxInfo=1/0/N:14,15,25,12,13,9,10,23,8,22,24,11,6,7,5,21,18,19,20,16,17,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:8.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:58ONNN2CCCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s6;s7;s3s8;s9;s10;s12;s13;s3;s4s16;s16;s17;s1s18;s19s20;s19;s22;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;s18;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021685 0.1195192 0.1019796 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= 302 302 302 303 303 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 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= 23436 NPrTT= 117027 LenC2= 20028 LenP2D= 60297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.03D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 303 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1057.56215582122 -1057.74365504750 -0.181499226284 -1058.00375379083 -0.260098743334 -1058.00661832638 -0.002864535541 -1058.04654995781 -0.039931631434 -1058.04850917630 -0.001959218492 -1058.04862182292 -0.000112646615 -1058.04864521650 -0.000023393580 -1058.04873741577 -0.000092199275 -1058.04875039265 -0.000012976878 -1058.04874615471 0.000004237942 -1058.04875159561 -0.000005440899 -1058.04875171816 -0.000000122559 -1058.04875172038 -0.000000002211 -1058.04875172095 -0.000000000579 -1058.04875172108 -0.000000000123 -1058.04875172106 0.000000000018 -1058.04875172 17 1.053193346738e+03 -6.990718881777e+03 2.614187072074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 402653184 MDV= 402447971 LenX= 402447971 LenY= 402347674 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. 1.16989183e+00 -1.64960486e-01 2.85547941e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004937309 -0.008229328 -0.009170456 0.007463787 0.016209670 0.003872231 0.015886327 -0.004941000 -0.002627612 0.017011337 -0.011930471 -0.000173984 -0.003328673 -0.003602276 -0.003945296 0.000466570 -0.005995067 -0.001758477 -0.004839637 -0.004541295 -0.002181616 0.002251023 -0.002261522 0.003551579 0.003056869 0.000911373 0.000186646 0.000198824 0.000738123 0.003556257 -0.009970616 -0.001204376 -0.003915807 -0.000187735 -0.004666203 0.003209027 -0.005157080 0.000600569 -0.001670372 -0.004726419 -0.000636168 -0.000320501 -0.001163672 -0.004890495 -0.000833120 -0.005021243 0.013758634 0.010716788 0.012904589 -0.000093706 0.006475373 0.000684566 -0.001109838 0.001065905 -0.010536235 0.002301316 -0.004019750 -0.009999364 0.003828700 -0.002423733 -0.000291811 0.006703566 0.005587731 0.000470578 -0.014538192 -0.010774260 0.004344793 0.014563759 0.013402377 -0.011176409 0.009557427 0.001740160 -0.010397719 -0.001541655 -0.006651686 0.004354935 0.001085428 -0.000068029 0.003922986 -0.004120144 0.001337887 -0.005554139 0.002751799 0.003225874 0.002064820 0.003624760 0.003780967 -0.000505963 0.000832298 -0.003025762 -0.000412571 0.005669691 0.000278697 -0.003517364 -0.000430579 0.001560807 -0.000118829 0.002969518 -0.001553150 0.000436870 0.000391585 -0.001705354 -0.000173566 -0.000142526 -0.001168216 0.001697277 -0.000846953 0.000946169 0.001271652 -0.001402446 0.000900971 0.000529515 0.000798025 -0.000504866 -0.003167464 -0.000221557 0.017747570 0.002237774 0.000676208 -0.001457936 0.003161870 0.004802906 -0.010730111 0.001435062 -0.000070175 0.002212476 0.002308349 0.000939223 0.000608175 -0.007645899 0.002726666 -0.000599219 0.001473418 0.004890745 -0.005670531 -0.002344675 0.001178461 0.002602972 -0.002172538 -0.007045309 -0.003620601 -0.002610653 -0.006542894 -0.000701333 -0.000361300 0.003362997 -0.006153479 0.006952744 -0.000567304 0.002159035 0.005809250 -0.004422979 0.000112383 -0.004508724 -0.002303933 -0.004081847 -0.004211688 -0.000198856 -0.002333997 -0.003822434 0.003453488 0.000719504 0.000795544 0.001118493 0.001167085 0.008759975 -0.000194243 -0.002625046 0.005044363 -0.006176501 0.005114618 0.005866066 -0.005577435 -0.001373120 0.017747570 0.005397469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.06477616970 -1058.06556936495 -0.000793195247 -1058.06556747416 0.000001890786 -1058.06557092786 -0.000003453692 -1058.06563382865 -0.000062900796 -1058.06564323976 -0.000009411104 -1058.06563781309 0.000005426670 -1058.06564393209 -0.000006119007 -1058.06564413822 -0.000000206128 -1058.06564414052 -0.000000002304 -1058.06564414060 -0.000000000080 -1058.06564414071 -0.000000000106 -1058.06564414 12 1.052546598870e+03 -6.956568695971e+03 2.597498498790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 402653184 MDV= 402447971 LenX= 402447971 LenY= 402347674 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785276 -14.002317 -13.994291 -13.982620 -9.958982 -9.945683 -9.943952 -9.928312 -9.926702 -9.926108 -9.915827 -9.914658 -9.914641 -9.911535 -9.911530 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15.957815 15.958764 15.953341 15.957702 15.958712 15.957733 15.957364 2.538551 1.793915 1.856607 1.726485 1.621611 1.572159 1.360606 1.468477 1.498319 1.699474 1.615616 1.402457 1.513945 1.617471 1.515627 1.542331 1.438731 1.616102 1.496669 1.448417 1.361201 1.242642 1.306031 1.521061 1.503374 1.239490 1.334238 1.114040 1.036522 1.279268 1.193635 1.322108 1.209193 1.126222 1.156463 1.059740 1.047788 1.465707 1.103579 1.058515 1.059536 1.066474 1.390727 1.297712 1.215109 1.347773 1.215816 1.145229 1.171094 1.230854 1.269304 1.205845 1.469296 1.270672 1.253100 1.327395 1.221979 1.266237 1.128106 2.128365 1.291054 1.233883 1.137952 1.466815 1.323165 1.857666 1.692852 1.657937 1.563105 1.597035 1.559768 1.622550 1.817307 1.659953 1.144106 1.057004 1.085904 1.034620 1.046446 1.258934 1.180731 1.316153 1.374299 1.193585 1.176802 1.161949 1.222746 1.266141 1.093434 1.248497 1.258026 1.497929 1.333560 1.434123 1.252470 1.252441 1.289961 1.120764 1.271261 1.191716 1.405743 1.182579 1.224920 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2.882881 2.761355 2.971067 2.850470 2.975566 2.846550 2.948043 2.742378 2.855054 2.740070 2.893922 2.851977 2.765487 2.611989 2.695967 2.778010 2.654804 2.700004 2.647704 2.655838 2.722318 2.744827 2.677805 2.761829 2.664683 2.912499 2.783219 2.807547 2.749157 2.708146 2.758055 2.803092 2.671975 2.729666 2.836889 2.678315 2.738219 2.809352 2.891855 2.849153 2.778677 2.792598 2.932590 2.867257 2.896820 2.830867 2.917220 3.048258 3.789364 4.001031 4.027799 5.359070 57.411573 57.408196 57.408978 57.411813 57.396049 57.411048 57.404272 57.399672 57.403857 57.404946 57.404062 57.408483 57.389839 57.385556 57.382007 57.375337 57.375164 57.404008 57.390200 57.399068 57.381463 80.070520 80.072697 80.069494 105.841048 1.052546598870D+03 PT18138.100S Tue Dec 5 02:47:43 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13228 0.85938 0.94324 0.89168 1.17036 1.07791 1.20388 0.34734 0.24435 0.38704 1.15950 0.83077 0.83366 0.80116 0.94703 1.11969 0.91332 0.12279 0.32044 0.08141 1.15907 0.83119 0.81296 0.74337 0.97473 1.05603 1.09445 0.14466 0.26329 0.32974 1.15967 0.83039 0.88004 0.73358 1.10069 0.90745 0.93888 0.23550 0.02152 0.22311 1.17435 0.81418 0.73139 0.63784 0.89125 0.88574 0.84857 0.14437 0.13494 0.09437 1.17435 0.81416 0.73064 0.64217 0.90591 0.87830 0.83744 0.12142 0.15310 0.09689 1.17436 0.81415 0.73222 0.63808 0.80182 0.91623 0.90147 0.05914 0.16930 0.14855 1.17429 0.81412 0.72426 0.64167 0.88889 0.88714 0.88745 0.15424 0.13934 0.15685 1.17429 0.81418 0.72491 0.62377 0.87521 0.88225 0.90436 0.09021 0.12613 0.17954 1.17430 0.81419 0.72628 0.61411 0.89524 0.87022 0.89424 0.17208 0.07895 0.14955 1.17432 0.81415 0.72841 0.65115 0.80291 0.87905 0.94316 0.05957 0.13015 0.15275 1.17428 0.81423 0.72575 0.59815 0.88242 0.87443 0.90317 0.08501 0.13000 0.12500 1.17428 0.81429 0.72546 0.59415 0.90751 0.86049 0.89448 0.15879 0.06200 0.13556 1.17421 0.81428 0.72403 0.69419 0.89328 0.91674 0.91351 0.15160 0.21485 0.20958 1.17423 0.81434 0.72617 0.67640 0.91082 0.90713 0.90172 0.20859 0.19727 0.19018 1.17437 0.81386 0.76534 0.31290 0.85396 0.89390 0.83251 -0.05278 -0.03869 0.04483 1.17425 0.81381 0.74879 0.45254 0.90839 0.85263 0.85010 0.16876 0.11417 0.19501 1.17415 0.81406 0.73508 0.54139 0.91311 0.90205 0.88167 0.14843 0.21174 0.22360 1.17432 0.81383 0.75837 0.39321 0.89727 0.88366 0.84479 -0.23314 -0.04348 -0.03330 1.17443 0.81382 0.77664 0.31340 0.95243 0.80249 0.79418 -0.08450 0.00530 0.10018 1.17419 0.81405 0.73637 0.56988 0.91382 0.88406 0.88190 0.24570 0.20166 0.21656 1.17437 0.81400 0.75726 0.51958 0.91099 0.87252 0.83946 0.17904 0.08856 0.18175 1.17437 0.81412 0.75490 0.50666 0.90478 0.88841 0.83666 0.09062 0.11976 0.10058 1.17437 0.81419 0.76528 0.49807 0.86985 0.87635 0.85322 0.16928 0.17953 0.20625 1.17432 0.81425 0.75072 0.68516 0.84652 0.83939 0.96709 0.13042 0.13479 0.20041 0.51633 0.27722 0.51316 0.27448 0.51457 0.29099 0.51656 0.28550 0.51495 0.29070 0.51606 0.28832 0.51291 0.28354 0.51152 0.27563 0.51355 0.28930 0.51435 0.28094 0.51401 0.29207 0.51515 0.29234 0.51444 0.27223 0.50691 0.27631 0.51561 0.29888 0.51535 0.28566 0.51554 0.29963 0.51122 0.26449 0.48756 0.18820 0.51526 0.27580 0.51202 0.24070 0.51732 0.28437 0.51556 0.26711 0.51504 0.27290 0.51533 0.27576 0.52092 0.20640 0.51546 0.22428 0.51899 0.23444 0.51792 0.25447 0.51901 0.24571 0.51784 0.25880 0.51740 0.26013 0.51458 0.24175 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257467 -0.129768 -0.409466 -0.030858 -0.356985 -0.354384 -0.355330 -0.468241 -0.394849 -0.389164 -0.335617 -0.312453 -0.327014 -0.706275 -0.706834 0.399808 -0.278463 -0.545274 0.544464 0.351640 -0.638199 -0.337519 -0.190875 -0.406391 -0.543058 0.206452 0.212359 0.194445 0.197944 0.194349 0.195617 0.203555 0.212857 0.197148 0.204701 0.193923 0.192511 0.213326 0.216785 0.185510 0.198994 0.184829 0.224291 0.324239 0.208941 0.247281 0.198307 0.217332 0.212060 0.208907 0.272684 0.260260 0.246572 0.227610 0.235282 0.223359 0.222470 0.243669 0.00000 -9.94568 -9.94395 -9.92831 -9.92670 -9.92611 -9.91583 -9.91466 -9.91464 -9.91153 -9.91153 -9.90728 -9.89948 -9.89422 -9.88724 -9.88482 -9.88196 -9.88149 -9.88057 -9.87892 -9.87202 -0.96024 -0.86890 -0.84097 -0.83015 -0.75759 -0.72531 -0.71238 -0.70732 -0.69392 -0.67826 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0.26835 0.38734 1.15939 0.83090 0.82562 0.77730 0.96093 1.11997 0.92725 0.11954 0.31237 0.08432 1.15906 0.83119 0.81289 0.74279 0.98556 1.06091 1.08401 0.14656 0.27199 0.31575 1.15970 0.83038 0.87970 0.75019 1.09016 0.90172 0.94563 0.24813 0.04836 0.20928 1.17435 0.81420 0.73192 0.63515 0.89887 0.88571 0.84092 0.15567 0.14668 0.08253 1.17436 0.81417 0.73203 0.64504 0.91135 0.86547 0.84408 0.14058 0.14810 0.09103 1.17436 0.81418 0.73208 0.64285 0.80442 0.90745 0.90889 0.06757 0.14826 0.16352 1.17430 0.81413 0.72397 0.64426 0.88703 0.88436 0.88706 0.15377 0.12306 0.15485 1.17431 0.81418 0.72581 0.62215 0.88103 0.88218 0.88970 0.11767 0.12329 0.13311 1.17432 0.81419 0.72660 0.61506 0.89332 0.86135 0.89653 0.16019 0.05973 0.15787 1.17429 0.81425 0.72970 0.63543 0.81016 0.87699 0.95178 0.06538 0.12695 0.16264 1.17431 0.81428 0.72516 0.60186 0.87483 0.88388 0.89182 0.10232 0.14129 0.12361 1.17430 0.81429 0.72526 0.60193 0.90934 0.85511 0.88727 0.16792 0.05800 0.13731 1.17425 0.81433 0.72296 0.70240 0.88357 0.91137 0.90670 0.16009 0.22034 0.20868 1.17426 0.81436 0.72470 0.68863 0.90881 0.89578 0.89439 0.21587 0.18741 0.19175 1.17437 0.81387 0.76566 0.31609 0.85333 0.88798 0.83612 -0.06238 -0.02779 0.04235 1.17427 0.81380 0.75019 0.45551 0.90745 0.85191 0.84606 0.16004 0.11563 0.17099 1.17419 0.81410 0.73390 0.56184 0.90340 0.89711 0.87227 0.17404 0.20998 0.20058 1.17435 0.81387 0.75777 0.40453 0.89071 0.87381 0.84624 -0.22247 -0.02834 -0.05282 1.17449 0.81388 0.77482 0.34067 0.93968 0.79407 0.78532 -0.07341 0.01175 0.09255 1.17422 0.81410 0.73545 0.57944 0.90805 0.87444 0.88071 0.23665 0.20593 0.21072 1.17440 0.81403 0.75629 0.53997 0.90624 0.85740 0.84112 0.17485 0.09837 0.17887 1.17440 0.81416 0.75512 0.51131 0.89995 0.87482 0.83898 0.09021 0.13472 0.09067 1.17440 0.81420 0.76552 0.49853 0.86490 0.86237 0.86153 0.16592 0.18266 0.20215 1.17435 0.81429 0.74731 0.69331 0.82672 0.84850 0.96041 0.12947 0.14424 0.20439 0.51380 0.28851 0.51560 0.26115 0.51720 0.28923 0.51406 0.28753 0.51727 0.29115 0.51364 0.28889 0.51173 0.28828 0.51329 0.27940 0.51266 0.30120 0.51289 0.27765 0.51264 0.29927 0.51369 0.29694 0.51420 0.27142 0.51058 0.26828 0.51439 0.30244 0.51294 0.28258 0.51426 0.30196 0.51234 0.27555 0.48143 0.18986 0.51071 0.28198 0.51018 0.25132 0.51142 0.28779 0.51135 0.27539 0.51060 0.27877 0.51089 0.28296 0.51541 0.22803 0.51083 0.23539 0.51543 0.24064 0.51434 0.26173 0.51759 0.24541 0.51245 0.25771 0.51223 0.26870 0.51321 0.24326 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266218 -0.117589 -0.410709 -0.063257 -0.365986 -0.366210 -0.363570 -0.446784 -0.363448 -0.359174 -0.347574 -0.333369 -0.330728 -0.704699 -0.695970 0.400399 -0.245856 -0.541416 0.542369 0.346164 -0.619701 -0.341551 -0.184333 -0.392169 -0.542995 0.197692 0.223252 0.193564 0.198402 0.191579 0.197474 0.199989 0.207311 0.186144 0.209462 0.188084 0.189370 0.214381 0.221143 0.183171 0.204474 0.183784 0.212111 0.328707 0.207311 0.238501 0.200791 0.213259 0.210628 0.206150 0.256557 0.253785 0.243929 0.223930 0.236998 0.229840 0.219067 0.243533 0.00000 1.05011503e+00 -1.17211281e-01 1.63246678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6691 -0.2979 0.4149 2.7176 -148.5563 -145.4938 -152.7141 -4.8894 1.9346 3.7579 0.3651 3.4276 -3.7927 -4.8894 1.9346 3.7579 -65.7243 -74.2165 -25.0883 -36.5082 41.3436 3.5373 3.6874 -20.4317 -10.2330 -15.2723 -9659.3613 -2648.7407 -2458.7191 357.7052 301.2932 627.6321 -423.1172 289.8937 -497.5064 -2080.6780 -2137.3028 -801.5470 -153.9771 51.1231 209.6704 0 -1058.0656441 6.952E-9 1.512E-5 0.2714204,2.5483324,-2.8197527,-3.635177,1.4382998,2.7939162 C01 [X(C21H33N3O1)] 1.050115 -0.1172113 0.1632467 @ 0.000028938 0.000010151 -0.000041925 0.000021541 0.000024921 -0.000000918 -0.000048868 -0.000052450 0.000024493 0.000011387 -0.000032594 -0.000014047 0.000000170 -0.000007006 0.000030066 -0.000014531 0.000016806 -0.000027792 0.000012962 -0.000007713 0.000018766 -0.000001952 0.000015888 0.000038458 -0.000011972 0.000059937 -0.000032269 0.000015977 -0.000003768 -0.000006746 -0.000014219 0.000003450 -0.000013173 0.000032774 -0.000008990 -0.000007381 0.000019847 0.000014755 -0.000002106 -0.000008079 -0.000012515 0.000010605 -0.000005485 -0.000002512 -0.000000165 0.000054501 0.000028498 -0.000020791 -0.000007751 0.000020732 0.000018283 -0.000001746 -0.000008716 0.000007505 -0.000005135 -0.000002466 0.000004698 -0.000027927 0.000010242 0.000009244 -0.000000948 -0.000006074 0.000004873 0.000003470 -0.000008563 -0.000002651 0.000004777 -0.000000726 0.000011538 -0.000006262 0.000011495 0.000010241 -0.000028650 -0.000018576 0.000007215 -0.000006331 -0.000012093 -0.000010339 0.000001315 0.000007583 0.000005273 0.000004647 0.000003511 -0.000002099 0.000007842 -0.000023941 0.000004463 0.000006262 0.000006185 0.000014295 -0.000010088 -0.000018898 0.000008952 -0.000023185 -0.000030049 -0.000003306 0.000010754 0.000000499 -0.000012186 -0.000018887 -0.000016264 -0.000001409 0.000011625 0.000004588 0.000025850 -0.000009866 -0.000013331 -0.000007228 -0.000005169 0.000013844 -0.000004908 0.000003700 0.000001910 -0.000002271 0.000004676 -0.000012453 0.000002890 -0.000012033 0.000010647 -0.000006300 -0.000000551 0.000001638 0.000010268 0.000006666 -0.000012681 0.000000804 -0.000009038 0.000001981 -0.000007054 -0.000001015 0.000000215 0.000000039 -0.000008187 0.000003716 0.000001109 0.000003340 0.000022399 -0.000009113 0.000006778 0.000004605 -0.000013190 0.000000702 -0.000002975 -0.000008103 -0.000000173 0.000008052 -0.000004407 -0.000000072 0.000001405 -0.000005383 0.000004207 0.000001711 0.000013616 0.000001686 -0.000001596 -0.000000930 -0.000002162 0.000000755 0.000002077 -0.000003950 -0.000003406 0.000005511 -0.000000645 -0.000007885 0.000006830 0.000002650 0.000006150 -0.000016982 0.000004712 0.000006854 -0.000002600 0.000006973 0.000003116 -0.000010188 310.2441999999998 AuxInfo=1/0/N:14,15,25,12,13,9,10,23,8,22,24,11,6,7,5,21,18,19,20,16,17,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:8.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:58ONNN2CCCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s6;s7;s3s8;s9;s10;s12;s13;s3;s4s16;s16;s17;s1s18;s19s20;s19;s22;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;s18;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221357 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H33N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:14,15,25,12,13,9,10,23,8,22,24,11,6,7,5,21,18,19,20,16,17,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:8.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:58ONNN2CCCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s6;s7;s3s8;s9;s10;s12;s13;s3;s4s16;s16;s17;s1s18;s19s20;s19;s22;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;s18;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16696.inp" -scrdir="/scratch/" chk=000221357-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 000221357 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000290 0.000061 0.068078 0.022693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.555921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.4579204952 316 732 316 94 94 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 C21H33N3O 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 0 310.2441999999998 AuxInfo=1/0/N:14,15,25,12,13,9,10,23,8,22,24,11,6,7,5,21,18,19,20,16,17,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:8.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:58ONNN2CCCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s6;s7;s3s8;s9;s10;s12;s13;s3;s4s16;s16;s17;s1s18;s19s20;s19;s22;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s14;s15;s15;s15;s18;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021685 0.1195192 0.1019796 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= 23436 NPrTT= 117027 LenC2= 20028 LenP2D= 60297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.03D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 304 304 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1057.59530119063 -1057.77078080687 -0.175479616234 -1058.02499387746 -0.254213070592 -1058.01994482118 0.005049056274 -1058.06155397611 -0.041609154921 -1058.06533409053 -0.003780114425 -1058.06545205260 -0.000117962067 -1058.06547836863 -0.000026316034 -1058.06566133616 -0.000182967526 -1058.06567181339 -0.000010477228 -1058.06566862686 0.000003186530 -1058.06567288521 -0.000004258352 -1058.06567297630 -0.000000091091 -1058.06567297853 -0.000000002234 -1058.06567297889 -0.000000000357 -1058.06567297896 -0.000000000071 -1058.06567297892 0.000000000042 -1058.06567298 17 1.052546462079e+03 -6.956568195539e+03 2.597498139986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 402653184 MDV= 402447439 LenX= 402447439 LenY= 402347142 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= 402652284 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= 740000000 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= 2.09D-14 1.00D-09 XBig12= 6.60D+02 1.43D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.21D+02 2.20D+00. 174 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.25D+00 9.78D-02. 174 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 4.79D-04 1.38D-03. 84 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.02D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.71D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.42D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 786 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.705 21.180 296.098 -33.426 -3.082 185.327 531.424 31.986 589.031 -87.084 -1.914 311.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13850.600S Tue Dec 5 03:45:42 2017 -18.78528 -14.00232 -13.99430 -13.98261 -9.95899 -9.94568 -9.94398 -9.92832 -9.92670 -9.92611 -9.91583 -9.91466 -9.91464 -9.91153 -9.91152 -9.90728 -9.89948 -9.89424 -9.88724 -9.88482 -9.88197 -9.88148 -9.88056 -9.87892 -9.87201 -0.96025 -0.86891 -0.84097 -0.83014 -0.75760 -0.72531 -0.71238 -0.70732 -0.69392 -0.67826 -0.66204 -0.65029 -0.63684 -0.62121 -0.60006 -0.57286 -0.56381 -0.55929 -0.54656 -0.53183 -0.52339 -0.51265 -0.48943 -0.48169 -0.47028 -0.46037 -0.43598 -0.42935 -0.42103 -0.41980 -0.41693 -0.40759 -0.40693 -0.39652 -0.39219 -0.38804 -0.38532 -0.37506 -0.37052 -0.36544 -0.36348 -0.35944 -0.35630 -0.35167 -0.34920 -0.34040 -0.33153 -0.32509 -0.32202 -0.31483 -0.31334 -0.30855 -0.30634 -0.30126 -0.29622 -0.28788 -0.28188 -0.28146 -0.27865 -0.27614 -0.27412 -0.27040 -0.26766 -0.25888 -0.22702 -0.20572 -0.19573 -0.15868 -0.15386 -0.06887 -0.03345 0.00475 0.04771 0.05415 0.06203 0.07426 0.07619 0.08239 0.08810 0.09372 0.09937 0.10600 0.11040 0.11417 0.11742 0.12077 0.12110 0.12408 0.12847 0.13471 0.13813 0.13900 0.14226 0.14659 0.14822 0.15083 0.15536 0.15683 0.15974 0.16195 0.16793 0.17482 0.17598 0.17819 0.18283 0.18721 0.19002 0.19460 0.19593 0.19851 0.20154 0.20381 0.20721 0.20944 0.21555 0.22096 0.22386 0.22897 0.23133 0.23709 0.24369 0.24454 0.24600 0.24748 0.25205 0.25392 0.26196 0.27011 0.27355 0.27849 0.28183 0.28746 0.28878 0.29862 0.30052 0.30641 0.31008 0.31314 0.31837 0.32084 0.32981 0.33118 0.33159 0.33781 0.33897 0.34762 0.34999 0.35803 0.36439 0.37232 0.37373 0.37809 0.38014 0.38817 0.39077 0.39310 0.39829 0.40232 0.40375 0.41025 0.41092 0.41656 0.41748 0.42237 0.43425 0.43834 0.44492 0.44780 0.45676 0.46200 0.47087 0.47125 0.48333 0.48848 0.49781 0.50094 0.50972 0.51276 0.51662 0.52632 0.53958 0.55190 0.56524 0.56961 0.58042 0.59677 0.60476 0.60752 0.62049 0.62867 0.63568 0.64434 0.65253 0.68406 0.69958 0.71241 0.72235 0.73678 0.74485 0.76157 0.79056 0.79644 0.80249 0.82149 0.84509 0.86277 0.86685 0.88308 0.88903 0.89397 0.90778 0.91668 0.92416 0.92784 0.93505 0.95693 0.96091 0.96645 0.98038 1.00011 1.00475 1.01343 1.02251 1.03071 1.03591 1.04330 1.05794 1.06462 1.06909 1.07598 1.08366 1.08792 1.09653 1.10229 1.11207 1.12650 1.12786 1.13388 1.13646 1.14760 1.15319 1.16526 1.17310 1.19576 1.19886 1.22169 1.22411 1.24063 1.24965 1.25212 1.26715 1.27996 1.29466 1.31912 1.34499 1.36926 1.38783 1.40528 1.43430 1.44305 1.45573 1.47138 1.52685 1.56115 1.62298 1.81230 22.28641 22.47023 22.49389 22.52077 22.52485 22.53592 22.55802 22.57326 22.58670 22.62229 22.63313 22.63903 22.65755 22.66788 22.67702 22.68065 22.69054 22.70052 22.73830 22.75168 22.80245 31.54887 31.55676 31.58240 41.56995 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266204 -0.117592 -0.410447 -0.063184 -0.366113 -0.366150 -0.363444 -0.446833 -0.363555 -0.359234 -0.347561 -0.333107 -0.330860 -0.704829 -0.695910 0.400075 -0.245846 -0.541423 0.542397 0.346130 -0.619821 -0.341416 -0.184367 -0.392191 -0.542967 0.197719 0.223277 0.193542 0.198398 0.191538 0.197448 0.200008 0.207327 0.186170 0.209485 0.188091 0.189387 0.214386 0.221172 0.183114 0.204425 0.183814 0.212148 0.328697 0.207332 0.238531 0.200798 0.213257 0.210622 0.206140 0.256531 0.253808 0.243900 0.223955 0.237011 0.229831 0.219060 0.243525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C C C C C C C C C C -0.266204 -0.117592 -0.081750 -0.063184 0.054883 0.025789 0.025542 -0.039498 0.032100 0.018244 0.087998 0.054432 0.065103 -0.058168 -0.065891 0.400075 -0.245846 -0.284891 0.542397 0.346130 -0.366013 -0.097517 0.039587 -0.155179 0.149450 0.00000 1.03655708e+00 -2.20915877e-01 -1.39983631e-01 3.16705471e+02 2.11798436e+01 2.96098053e+02 -3.34256485e+01 -3.08238195e+00 1.85327104e+02 -6.1610 -4.5608 -0.0006 -0.0004 0.0000 4.0702 15.9728 17.8990 23.5726 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 15.6944 17.3941 23.4554 35.7555 38.2470 57.3327 69.3817 74.2233 84.6708 89.2865 100.6579 109.8667 124.4517 140.8037 164.0192 184.7094 201.2089 209.4342 212.4369 232.4189 241.2789 254.1513 256.8166 268.7491 290.8064 296.6691 312.8562 314.7461 345.8851 370.5678 380.1961 401.3256 433.0370 438.1383 489.6918 509.1821 523.3410 532.9344 533.2131 591.0717 618.3866 619.7121 635.9538 644.8585 672.1820 691.1531 741.5717 753.5838 766.4372 783.2738 793.5359 809.4565 816.7444 822.0840 829.2546 850.6493 856.9345 870.5704 871.5547 894.5873 920.8122 925.8459 938.5524 943.3116 952.9509 981.1037 987.4740 1001.9179 1013.5718 1036.5604 1039.4850 1048.4949 1068.1500 1075.5769 1086.2168 1099.5717 1099.7308 1110.5989 1112.8830 1118.6308 1122.3967 1136.8651 1156.8474 1165.0173 1177.5351 1182.1639 1208.5428 1223.0737 1227.0426 1232.8393 1236.3965 1250.8182 1264.9078 1271.1149 1283.9209 1287.2396 1294.0940 1300.4786 1305.0473 1307.6134 1345.6965 1348.3783 1350.3069 1354.0374 1355.0876 1364.4254 1369.2932 1376.6653 1379.1537 1388.7052 1390.5648 1411.3299 1422.1173 1443.1694 1453.7652 1455.7140 1459.3428 1461.1251 1467.3358 1468.8228 1472.8538 1473.8967 1475.0688 1476.2215 1476.9564 1477.7546 1479.1807 1481.2644 1486.8189 1488.7936 1489.8924 1523.6161 1573.4145 1592.7582 1625.1964 2856.5373 2865.8783 2876.6242 2925.6051 2959.5930 2961.2003 2963.0434 2967.4199 2968.6549 2969.7035 2970.2531 2976.1102 2993.9374 3003.8162 3005.1031 3016.1613 3019.7275 3029.7001 3034.5513 3036.0264 3047.7033 3049.7724 3060.2137 3066.6994 3067.5485 3068.5043 3120.1083 3124.1199 3132.7815 3162.3120 3163.6786 3170.8533 3454.1184 4.1650 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1.0576 1.0414 1.0708 1.0889 1.0932 1.0944 1.0905 1.0923 1.0913 1.1008 1.0995 1.1038 1.0955 1.0990 1.1004 1.1005 1.0993 1.0994 1.0871 1.0913 1.0947 1.0967 1.0901 1.0759 0.0006 0.0008 0.0015 0.0024 0.0032 0.0074 0.0092 0.0094 0.0085 0.0127 0.0110 0.0191 0.0371 0.0438 0.0479 0.0756 0.0494 0.0740 0.0700 0.0377 0.0403 0.0862 0.0693 0.0874 0.1204 0.1695 0.2394 0.1447 0.1950 0.3273 0.1906 0.2014 0.5524 0.4081 0.3511 0.7717 0.4103 0.5482 0.5220 0.9289 0.7223 1.1548 0.9094 0.5106 0.3751 0.5649 0.3674 0.4332 1.8549 0.4599 0.9699 0.7048 0.7058 0.7897 0.6819 0.5895 0.9503 2.1774 0.9790 0.7843 0.7372 1.2478 0.9230 0.8607 0.9511 0.7737 1.0344 1.2824 2.1869 1.7732 1.4834 1.9391 1.4398 1.7066 1.3714 1.7729 1.3084 0.9150 1.5388 1.3824 1.4419 1.3407 1.1574 1.3970 1.7247 1.9036 1.0912 1.6793 1.1820 1.1981 1.4291 1.1999 1.2687 1.3330 1.1924 1.0952 1.2207 1.7798 1.3441 1.3199 1.5641 1.9959 1.7526 1.7105 1.6679 1.4681 1.4575 1.9884 1.7565 1.3812 1.3839 3.5123 2.0565 2.5074 1.8217 1.3968 1.4361 1.7763 1.5147 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