Gaussian 09 GINC-KIMIK2072 CBGUSER 000201085 EM64L-G09RevD.01 4-Nov-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 363.24740959999974 1 1 AuxInfo=1/0/N:13,14,28,25,26,24,27,20,21,19,22,8,9,10,11,17,6,7,12,16,18,15,23,1,2,3,5,4/E:(1,2)(4,5)(8,9)(12,13)(14,15)(17,18)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,20.3,21.3,27.4/rA:55FFFON4CCCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s4s10s11;s5;s5;s4;s15;s15;s16;s16;s17;s17;s18;s1s2s3s18;s19;s20;s21;s22s24;s25s26;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21076.inp" -scrdir="/scratch/" chk=000201085.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 000201085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 19 19 19 16 14 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 23 23 23 12 15 6 7 13 14 8 10 29 9 11 30 9 31 32 33 34 12 35 36 12 37 38 39 40 41 42 43 44 45 16 17 46 18 19 20 21 22 23 24 47 25 48 26 49 27 50 27 51 28 52 28 53 54 55 1.3411 1.3449 1.3507 1.4482 1.4619 1.5568 1.5573 1.5147 1.5087 1.5454 1.5273 1.115 1.5455 1.5273 1.1149 1.5401 1.1085 1.1055 1.1055 1.1082 1.5441 1.1137 1.1175 1.5459 1.1164 1.1128 1.1129 1.1055 1.1058 1.106 1.1147 1.1048 1.1042 1.5197 1.5153 1.1135 1.4101 1.403 1.4026 1.4006 1.4041 1.5049 1.3972 1.0923 1.3974 1.0906 1.3977 1.0887 1.397 1.0939 1.3961 1.0919 1.3991 1.0912 1.3983 1.0893 1.0918 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 6 7 7 13 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 31 7 7 7 8 8 33 6 6 6 12 12 35 7 7 7 12 12 37 4 4 4 10 10 11 5 5 5 40 40 41 5 5 5 43 43 44 4 4 4 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 17 17 26 18 18 27 1 1 1 2 2 3 19 19 27 20 20 28 21 21 28 22 22 24 25 25 26 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 7 13 14 13 14 14 8 10 29 10 29 29 9 11 30 11 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 10 11 39 11 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 17 46 17 46 46 18 19 19 20 21 21 22 23 23 24 47 47 25 48 48 26 49 49 27 50 50 2 3 18 3 18 18 27 51 51 28 52 52 28 53 53 24 54 54 26 55 55 115.9897 100.1666 110.8799 113.8616 110.8513 113.9668 107.1059 102.9507 109.0429 109.8777 111.3331 112.4642 110.853 102.9467 109.0304 109.8238 111.4024 112.4334 110.88 105.9181 111.0924 111.936 111.3359 111.8701 104.8172 105.9431 111.9195 111.1177 111.8401 111.3041 104.8435 115.6537 109.0501 111.2367 109.2596 107.9888 102.8748 115.5351 111.0436 109.1161 108.1266 109.2969 102.9726 102.4368 105.4071 110.5487 117.2694 110.57 110.1228 112.3589 111.399 111.3844 107.0864 107.0474 107.2804 112.7152 111.2991 111.3236 106.4191 106.7266 108.0664 103.7505 109.3051 108.4348 112.8918 113.505 108.7229 123.1353 117.9659 118.8968 118.627 121.4381 119.9344 119.7878 122.2741 117.9379 121.0549 119.6644 119.2769 119.837 120.5423 119.618 120.0166 119.5885 120.3919 120.5968 120.9592 118.4437 103.2887 102.6547 116.6096 103.5406 114.8477 114.192 119.8525 119.993 120.1528 120.2093 119.8322 119.9581 120.0824 120.0792 119.836 119.7992 119.8749 120.3254 119.919 119.9758 120.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 15 15 15 12 12 12 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 11 11 11 30 30 30 5 5 5 9 9 9 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 4 4 17 17 46 46 4 4 16 16 46 46 15 15 19 19 15 15 18 18 15 15 21 21 15 15 20 20 16 16 23 23 16 16 16 22 22 22 16 16 47 47 17 17 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 10 11 39 16 17 46 8 10 29 8 10 29 8 10 29 9 11 30 9 11 30 9 11 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 9 31 32 9 31 32 9 31 32 12 35 36 12 35 36 12 35 36 8 33 34 8 33 34 8 33 34 12 37 38 12 37 38 12 37 38 7 33 34 7 33 34 7 33 34 4 11 39 4 11 39 4 11 39 4 10 39 4 10 39 4 10 39 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 27 50 27 50 1 2 3 1 2 3 27 51 27 51 28 52 28 52 28 53 28 53 24 54 24 54 22 54 22 54 26 55 26 55 25 55 25 55 -131.6457 105.1621 -13.8116 135.5374 -103.7955 14.5818 44.4923 -73.8195 164.4965 -72.6012 169.087 47.403 166.537 48.2252 -73.4588 -44.4291 73.9547 -164.3697 72.6857 -168.9305 -47.2549 -166.3992 -48.0153 73.6602 55.2733 175.4329 -64.826 -55.0581 65.1015 -175.1574 -179.9489 -59.7892 59.9518 -56.4172 63.0614 -176.3079 57.6528 177.1315 -62.2378 -179.366 -59.8874 60.7434 -27.9431 -148.9751 94.2279 88.7512 -32.2809 -149.0779 -146.1476 92.8203 -23.9766 46.5136 170.084 -77.1421 -66.3992 57.1712 169.945 167.6041 -68.8254 43.9484 27.7871 -94.3536 148.8105 -88.922 148.9373 32.1014 145.9106 23.7699 -93.066 -46.7003 76.889 -170.2864 66.2381 -170.1726 -57.348 -167.7328 -44.1436 68.6811 0.0895 122.2809 -120.8133 120.9639 -116.8447 0.0611 -122.1236 0.0679 116.9737 -131.0113 -16.1922 111.1698 105.5282 -139.6527 -12.2907 -5.6712 109.148 -123.4901 129.449 16.2845 -111.2938 4.3409 -108.8237 123.5981 -107.0599 139.7756 12.1973 -106.0312 73.4415 135.7541 -44.7733 11.4488 -169.0786 160.1779 -20.0577 -84.9055 94.8589 41.9805 -138.2551 -179.2074 0.6132 1.3246 -178.8548 179.5828 0.2918 -0.9215 179.7874 -179.9788 0.6224 0.2532 -179.1456 179.8377 -0.7858 -0.4009 178.9756 -0.871 178.9366 179.3007 -0.8917 176.6605 -62.3217 57.0778 -3.5157 117.502 -123.0984 0.0427 -179.4909 179.3364 -0.1972 0.0596 -179.7207 179.464 -0.3163 0.2359 179.6783 -179.1356 0.3068 -0.0177 179.735 -179.83 -0.0773 0.4338 -179.3178 179.9668 0.2152 -0.2249 -179.8717 179.5551 -0.0917 0.0769 179.7232 -179.3669 0.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 21279 LenP2D= 65179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00250 0.00330 0.00387 0.00498 0.00636 0.00819 0.01035 0.01087 0.01301 0.01427 0.01545 0.01937 0.02035 0.02072 0.02076 0.02083 0.02086 0.02095 0.02104 0.02107 0.02110 0.02113 0.02115 0.02126 0.02131 0.02136 0.02192 0.02300 0.02460 0.02621 0.02748 0.03407 0.03981 0.04085 0.04248 0.04405 0.04584 0.04674 0.04745 0.04969 0.05121 0.05372 0.05530 0.05579 0.05617 0.05673 0.05780 0.05844 0.06046 0.06419 0.06869 0.06992 0.07044 0.07148 0.07178 0.08117 0.08217 0.08278 0.08671 0.09235 0.09599 0.09995 0.10120 0.10176 0.10473 0.10982 0.14452 0.14876 0.15414 0.15813 0.15983 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16013 0.16022 0.16098 0.16271 0.17164 0.17457 0.20050 0.21109 0.21936 0.21998 0.21999 0.22529 0.22914 0.23237 0.23635 0.24457 0.24678 0.24864 0.25015 0.25393 0.25952 0.26297 0.26807 0.27159 0.27543 0.27833 0.28626 0.28743 0.30078 0.30688 0.30929 0.31624 0.31753 0.31972 0.32074 0.32078 0.32137 0.32230 0.32345 0.32469 0.32672 0.32737 0.32821 0.32856 0.33029 0.33044 0.33085 0.33092 0.33158 0.33226 0.33390 0.34192 0.34575 0.34603 0.34610 0.34673 0.34725 0.34749 0.34872 0.34974 0.35564 0.36690 0.38845 0.40706 0.41661 0.41737 0.41842 0.43602 0.44835 0.45439 0.45571 0.45707 0.45785 0.45921 0.46235 0.47161 0.51730 0.55981 0.62897 RFO step: Lambda=-7.64976536D-08. 1 2 0.00077463 0.00000033 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.64929 2.70417 2.72721 2.76552 2.83347 2.96845 2.96848 2.88463 2.87220 2.93915 2.91119 2.08537 2.93844 2.91713 2.08607 2.96475 2.08150 2.08271 2.08294 2.08144 2.92683 2.08637 2.08650 2.94487 2.08546 2.08855 2.09480 2.07164 2.08094 2.08091 2.06755 2.08147 2.08163 2.89916 2.88586 2.09130 2.70108 2.67126 2.67882 2.67826 2.67422 2.83969 2.66797 2.06661 2.66979 2.07367 2.67036 2.07101 2.66422 2.06599 2.66629 2.06891 2.67272 2.06961 2.67308 2.07051 2.06779 2.06959 2.00948 1.73840 1.93057 1.99794 1.93246 2.00175 1.86260 1.78279 1.90975 1.87636 1.95520 1.98371 1.94620 1.77906 1.90947 1.87597 1.96166 1.98221 1.94514 1.84093 1.91089 1.95082 1.95241 1.94749 1.86267 1.84140 1.94883 1.91430 1.94786 1.95207 1.86084 1.95958 1.88670 1.95805 1.89634 1.91267 1.84585 1.95548 1.95054 1.87611 1.91831 1.91830 1.84103 1.83915 1.95420 1.90539 1.96772 1.89625 1.89928 1.93097 1.89885 1.89707 1.91156 1.91054 1.91473 1.94177 1.89454 1.89618 1.90855 1.90988 1.91270 1.84377 1.94381 1.88208 2.00210 1.90378 1.88486 2.13000 2.09378 2.05871 2.07874 2.12342 2.08091 2.10658 2.12343 2.05306 2.11911 2.07656 2.08741 2.10211 2.09178 2.08925 2.10053 2.07852 2.10413 2.09889 2.08955 2.09472 1.84908 1.83716 1.98735 1.81672 1.97901 1.97902 2.09529 2.09199 2.09586 2.09628 2.09211 2.09479 2.09766 2.09253 2.09296 2.08768 2.09147 2.10398 2.08887 2.09650 2.09781 -2.60035 1.53775 -0.56651 2.42728 -1.67159 0.39348 0.82573 -1.24871 2.91816 -1.20854 3.00021 0.88389 2.96994 0.89550 -1.22082 -0.83240 1.24739 -2.92116 1.20043 -3.00296 -0.88832 -2.97390 -0.89411 1.22053 0.93935 3.04001 -1.15892 -0.97078 1.12988 -3.06905 3.12291 -1.05962 1.02464 -1.01311 1.08772 -3.11666 0.98124 3.08207 -1.12231 3.12811 -1.05424 1.02457 -0.50702 -2.61055 1.61253 1.53498 -0.56855 -2.62866 -2.52258 1.65708 -0.40303 1.05107 -3.14061 -1.11210 -0.91308 1.17843 -3.07625 3.12456 -1.06711 0.96140 0.52595 -1.59322 2.63116 -1.51650 2.64751 0.58872 2.53820 0.41903 -1.63976 -1.04612 1.11566 3.12781 0.91690 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-0.00070 -0.00066 -0.00065 -0.00061 -0.00044 -0.00050 -0.00040 -0.00045 -0.00052 -0.00042 -0.00053 -0.00060 -0.00049 0.00000 -0.00009 -0.00001 0.00005 -0.00004 0.00004 -0.00005 -0.00014 -0.00006 -0.00031 -0.00013 -0.00021 -0.00039 -0.00021 -0.00029 -0.00026 -0.00008 -0.00017 -0.00010 -0.00005 -0.00001 -0.00010 -0.00005 -0.00001 -0.00009 -0.00004 0.00000 0.00007 -0.00013 -0.00013 0.00016 -0.00004 -0.00004 0.00011 -0.00010 -0.00010 0.00006 0.00001 -0.00001 0.00015 0.00010 0.00008 0.00005 0.00000 -0.00002 0.00037 0.00045 0.00060 0.00021 0.00029 0.00045 0.00034 0.00042 0.00057 -0.00029 -0.00032 -0.00049 -0.00022 -0.00024 -0.00041 -0.00004 -0.00007 -0.00023 -0.00029 0.00002 -0.00034 -0.00003 -0.00027 0.00003 -0.00102 -0.00118 -0.00098 -0.00115 -0.00105 -0.00121 0.00037 0.00040 0.00007 0.00010 -0.00028 -0.00035 0.00001 -0.00006 0.00000 0.00000 0.00017 0.00016 0.00005 -0.00012 -0.00012 -0.00029 -0.00007 -0.00005 -0.00010 -0.00008 -0.00004 -0.00003 -0.00012 -0.00001 0.00000 -0.00009 -0.00010 -0.00006 -0.00003 0.00002 -0.00008 -0.00010 -0.00008 -0.00009 -0.00001 -0.00008 0.00017 0.00010 -0.00003 -0.00007 -0.00004 -0.00009 0.00011 0.00015 0.00006 0.00011 -0.00005 0.00002 -0.00003 0.00004 0.00009 0.00002 0.00016 0.00009 2.64920 2.70424 2.72713 2.76583 2.83349 2.96828 2.96831 2.88458 2.87219 2.93908 2.91122 2.08533 2.93843 2.91708 2.08603 2.96489 2.08149 2.08275 2.08295 2.08145 2.92673 2.08635 2.08650 2.94486 2.08550 2.08852 2.09479 2.07163 2.08094 2.08090 2.06756 2.08145 2.08160 2.89909 2.88589 2.09132 2.70112 2.67122 2.67884 2.67827 2.67428 2.83976 2.66800 2.06662 2.66985 2.07369 2.67038 2.07104 2.66422 2.06601 2.66634 2.06893 2.67275 2.06962 2.67313 2.07052 2.06778 2.06961 2.00933 1.73844 1.93063 1.99791 1.93241 2.00167 1.86266 1.78286 1.90977 1.87638 1.95515 1.98365 1.94620 1.77915 1.90941 1.87597 1.96170 1.98213 1.94515 1.84088 1.91096 1.95086 1.95248 1.94749 1.86255 1.84134 1.94882 1.91436 1.94786 1.95215 1.86078 1.95966 1.88674 1.95805 1.89642 1.91255 1.84577 1.95552 1.95057 1.87625 1.91811 1.91837 1.84095 1.83910 1.95425 1.90519 1.96781 1.89631 1.89932 1.93096 1.89885 1.89710 1.91157 1.91048 1.91476 1.94174 1.89450 1.89613 1.90854 1.90990 1.91283 1.84374 1.94383 1.88213 2.00218 1.90373 1.88480 2.12995 2.09379 2.05876 2.07875 2.12340 2.08090 2.10650 2.12352 2.05305 2.11911 2.07659 2.08737 2.10212 2.09176 2.08925 2.10054 2.07854 2.10410 2.09896 2.08949 2.09472 1.84903 1.83714 1.98742 1.81660 1.97904 1.97908 2.09529 2.09198 2.09588 2.09626 2.09212 2.09480 2.09766 2.09254 2.09295 2.08764 2.09152 2.10396 2.08887 2.09652 2.09780 -2.60065 1.53734 -0.56686 2.42753 -1.67125 0.39378 0.82568 -1.24874 2.91810 -1.20855 3.00020 0.88386 2.96982 0.89539 -1.22095 -0.83232 1.24753 -2.92103 1.20057 -3.00276 -0.88814 -2.97378 -0.89393 1.22069 0.93864 3.03931 -1.15957 -0.97154 1.12914 -3.06975 3.12224 -1.06027 1.02403 -1.01355 1.08722 -3.11705 0.98079 3.08155 -1.12272 3.12758 -1.05484 1.02407 -0.50702 -2.61064 1.61252 1.53503 -0.56860 -2.62863 -2.52262 1.65694 -0.40309 1.05076 -3.14074 -1.11231 -0.91347 1.17822 -3.07654 3.12431 -1.06719 0.96123 0.52584 -1.59328 2.63115 -1.51660 2.64746 0.58871 2.53812 0.41900 -1.63976 -1.04605 1.11553 3.12768 0.91707 3.07864 -1.19240 -3.11820 -0.95663 1.05552 -0.01186 2.10788 -2.09226 2.06433 -2.09911 -0.01607 -2.13358 -0.01384 2.06921 -2.88861 -0.75212 1.35475 1.30853 -2.83816 -0.73130 -0.70042 1.43607 -2.74025 2.82017 0.74974 -1.35540 0.64054 -1.42990 2.74815 -1.37810 2.83465 0.72951 -1.57611 1.52483 2.55934 -0.62291 0.44293 -2.73931 2.64311 -0.51573 -1.54706 1.57729 0.57968 -2.57915 3.09290 -0.06474 -0.00883 3.11672 -3.08752 0.06974 0.01506 -3.11087 3.12072 -0.00983 -0.00406 -3.13461 -3.12288 0.02137 0.00145 -3.13748 -0.00316 3.13142 -3.12934 0.00524 -3.12931 -1.01324 1.05364 -0.00330 2.11277 -2.10353 -0.00929 -3.14151 3.11654 -0.01568 0.00347 -3.13792 3.13404 -0.00736 0.00174 3.13430 3.14064 -0.00998 0.00922 3.13915 -3.12534 0.00459 -0.00312 -3.13297 3.12908 -0.00077 -0.00025 -3.13935 3.14115 0.00204 -0.00235 3.13675 -3.13491 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000011 0.005032 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149426e-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 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 23 23 23 12 15 6 7 13 14 8 10 29 9 11 30 9 31 32 33 34 12 35 36 12 37 38 39 40 41 42 43 44 45 16 17 46 18 19 20 21 22 23 24 47 25 48 26 49 27 50 27 51 28 52 28 53 54 55 1.4019 1.431 1.4432 1.4634 1.4994 1.5708 1.5709 1.5265 1.5199 1.5553 1.5405 1.1035 1.555 1.5437 1.1039 1.5689 1.1015 1.1021 1.1022 1.1015 1.5488 1.1041 1.1041 1.5584 1.1036 1.1052 1.1085 1.0963 1.1012 1.1012 1.0941 1.1015 1.1015 1.5342 1.5271 1.1067 1.4293 1.4136 1.4176 1.4173 1.4151 1.5027 1.4118 1.0936 1.4128 1.0973 1.4131 1.0959 1.4098 1.0933 1.4109 1.0948 1.4143 1.0952 1.4145 1.0957 1.0942 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 6 6 6 7 7 13 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 31 7 7 7 8 8 33 6 6 6 12 12 35 7 7 7 12 12 37 4 4 4 10 10 11 5 5 5 40 40 41 5 5 5 43 43 44 4 4 4 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 17 17 26 18 18 27 1 1 1 2 2 3 19 19 27 20 20 28 21 21 28 22 22 24 25 25 26 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 7 13 14 13 14 14 8 10 29 10 29 29 9 11 30 11 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 10 11 39 11 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 17 46 17 46 46 18 19 19 20 21 21 22 23 23 24 47 47 25 48 48 26 49 49 27 50 50 2 3 18 3 18 18 27 51 51 28 52 52 28 53 53 24 54 54 26 55 55 115.1349 99.6029 110.6138 114.4733 110.7221 114.6917 106.719 102.1461 109.4208 107.5073 112.0247 113.6584 111.509 101.9327 109.4047 107.4853 112.395 113.5721 111.4483 105.4774 109.4861 111.7739 111.865 111.5831 106.7229 105.5047 111.6597 109.6815 111.6044 111.8455 106.618 112.2756 108.0999 112.188 108.6524 109.5877 105.7597 112.0406 111.7578 107.4931 109.9112 109.9106 105.4833 105.3757 111.9673 109.1706 112.7418 108.6469 108.8205 110.6364 108.7963 108.694 109.5242 109.4657 109.706 111.2554 108.5493 108.6431 109.3517 109.4282 109.5895 105.6402 111.372 107.8351 114.7117 109.0785 107.9946 122.0399 119.9647 117.9555 119.1028 121.6627 119.2274 120.6983 121.6637 117.6319 121.4161 118.978 119.5999 120.4421 119.85 119.7049 120.3516 119.0902 120.558 120.2576 119.7222 120.0189 105.9445 105.2614 113.867 104.0906 113.3887 113.3894 120.0512 119.8624 120.0842 120.1079 119.8693 120.0228 120.1869 119.8931 119.918 119.6154 119.8322 120.549 119.6836 120.1207 120.1956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 15 15 15 12 12 12 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 11 11 11 30 30 30 5 5 5 9 9 9 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 4 4 17 17 46 46 4 4 16 16 46 46 15 15 19 19 15 15 18 18 15 15 21 21 15 15 20 20 16 16 23 23 16 16 16 22 22 22 16 16 47 47 17 17 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 10 11 39 16 17 46 8 10 29 8 10 29 8 10 29 9 11 30 9 11 30 9 11 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 9 31 32 9 31 32 9 31 32 12 35 36 12 35 36 12 35 36 8 33 34 8 33 34 8 33 34 12 37 38 12 37 38 12 37 38 7 33 34 7 33 34 7 33 34 4 11 39 4 11 39 4 11 39 4 10 39 4 10 39 4 10 39 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 27 50 27 50 1 2 3 1 2 3 27 51 27 51 28 52 28 52 28 53 28 53 24 54 24 54 22 54 22 54 26 55 26 55 25 55 25 -148.9893 88.1064 -32.4587 139.0731 -95.7752 22.5447 47.3106 -71.5459 167.1981 -69.2441 171.8994 50.6434 170.1648 51.3084 -69.9477 -47.693 71.4701 -167.37 68.7798 -172.0571 -50.8972 -170.3921 -51.229 69.931 53.8207 174.1797 -66.4014 -55.6217 64.7373 -175.8437 178.9293 -60.7117 58.7073 -58.0469 62.3218 -178.5712 56.2209 176.5896 -64.3034 179.2276 -60.4037 58.7033 -29.05 -149.5736 92.391 87.9478 -32.5758 -150.6111 -144.5329 94.9435 -23.0918 60.2216 -179.9437 -63.7186 -52.3157 67.519 -176.2559 179.0244 -61.1409 55.0842 30.1345 -91.285 150.7546 -86.8892 151.6913 33.731 145.4284 24.0089 -93.9515 -59.9384 63.9227 179.2102 52.5346 176.3956 -68.3169 -178.666 -54.805 60.4825 -0.6833 120.7721 -119.877 118.2686 -120.2759 -0.9251 -122.2481 -0.7927 118.5582 -165.5262 -43.1188 77.5866 74.9612 -162.6315 -41.926 -40.1505 82.2569 -157.0377 161.6007 42.9752 -77.631 36.7123 -81.9132 157.4807 -78.9571 162.4175 41.8113 -90.2879 87.3655 146.6587 -35.6879 25.3936 -156.953 151.4973 -29.481 -88.5836 90.4381 33.2732 -147.7051 177.1885 -3.7326 -0.51 178.5689 -176.8859 4.0159 0.8623 -178.2359 178.8038 -0.563 -0.242 -179.6089 -178.9303 1.2317 0.0902 -179.7478 -0.1772 179.4199 -179.2922 0.3049 -179.2944 -58.0528 60.376 -0.1884 121.0532 -120.518 -0.5264 -179.992 178.5663 -0.8993 0.2038 -179.7841 179.5715 -0.4163 0.1001 179.5868 179.9357 -0.5776 0.5295 179.864 -179.0664 0.2681 -0.1851 -179.5148 179.2793 -0.0504 -0.0115 -179.8729 179.9763 0.1149 -0.1398 179.7215 -179.6263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.24740959999974 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2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -14.5906 -1.7077 3.8192 15.1785 -72.0237 -146.3793 -142.7453 -3.5969 -2.3784 5.1732 48.3591 -25.9965 -22.3625 -3.5969 -2.3784 5.1732 -283.5873 -72.6132 24.4378 14.0556 20.0691 72.6381 6.2173 -8.2959 8.6186 41.1672 -6167.8190 -3774.6421 -1695.2063 9.7411 -158.8656 -178.2399 -67.0331 5.2782 -148.0980 -1833.1814 -1325.3579 -965.2847 71.0498 -34.8047 -39.9230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.24740959999974 AuxInfo=1/0/N:13,14,28,25,26,24,27,20,21,19,22,8,9,10,11,17,6,7,12,16,18,15,23,1,2,3,5,4/E:(1,2)(4,5)(8,9)(12,13)(14,15)(17,18)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,20.3,21.3,27.4/rA:55FFFON4CCCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s4s10s11;s5;s5;s4;s15;s15;s16;s16;s17;s17;s18;s1s2s3s18;s19;s20;s21;s22s24;s25s26;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2205100 0.1314527 0.1004516 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= 321 321 321 321 321 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 24753 NPrTT= 125919 LenC2= 21137 LenP2D= 64509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.38D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 318 318 318 319 319 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1319.81293130675 -1319.91579848547 -0.102867178714 -1320.21865298377 -0.302854498303 -1320.23725296218 -0.018599978406 -1320.25244333402 -0.015190371840 -1320.25413997457 -0.001696640554 -1320.25422660322 -0.000086628650 -1320.25424640324 -0.000019800024 -1320.25468088348 -0.000434480235 -1320.25469578634 -0.000014902862 -1320.25469252928 0.000003257057 -1320.25469653805 -0.000004008768 -1320.25469661743 -0.000000079374 -1320.25469661843 -0.000000001002 -1320.25469661861 -0.000000000180 -1320.25469661864 -0.000000000026 -1320.25469662 16 1.315004855987e+03 -8.719988849905e+03 3.256115949583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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. -5.74038016e+00 -6.71845334e-01 1.50260396e+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 9 9 9 8 7 6 6 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 0.038268298 0.056013654 0.015859557 0.023974299 -0.047353602 -0.055579282 -0.079374288 0.004070761 0.003844334 0.006329183 0.005004163 0.005567275 -0.005638889 -0.002519234 0.006917394 -0.000785258 0.013744779 -0.001463070 -0.003282985 -0.007875218 -0.010765237 -0.006374903 0.014661195 -0.003056363 -0.008011827 -0.006429143 -0.012013296 0.003747986 0.017157697 0.008004736 0.000994959 -0.017908268 -0.006004093 -0.001321649 0.001048797 0.000252498 -0.019274224 0.000999902 0.001876671 0.021942463 -0.006396257 0.011086099 0.003006941 -0.002813874 0.000006644 0.002146144 -0.002179108 -0.010593997 0.001070492 0.008659442 -0.005402397 0.004004497 0.007010754 -0.000549221 -0.002339534 -0.007042486 0.003106141 0.003388789 0.003117016 -0.003605505 -0.003461797 -0.000596968 0.004725724 0.005591039 0.011689991 -0.000838344 0.012967022 -0.015789359 0.031880920 -0.000213197 -0.006770649 0.009446813 0.008827681 -0.002791510 -0.008213080 -0.004347367 -0.007204574 0.005553589 0.008009433 0.005787578 0.006712097 0.002668574 -0.012036174 -0.001887611 0.001377945 -0.007815464 -0.002796941 0.002655729 0.006888997 0.003699675 0.000454045 -0.002524868 0.005195127 0.000453094 -0.001957318 0.001206838 0.000747369 0.000262986 0.002126326 0.000437158 -0.002179272 0.005153280 -0.005026951 -0.004315809 0.001225851 -0.004637740 -0.004532421 -0.007197249 -0.004483282 0.008283927 -0.002357476 -0.005405350 0.001963558 0.003481572 -0.002075881 -0.000585324 0.004605169 0.006432028 -0.000408521 -0.000303014 0.006107261 0.000254591 -0.001951496 0.006151897 0.000245166 -0.002003498 -0.010298274 0.001999170 -0.002356179 -0.004794955 0.002019026 -0.003918034 -0.004897489 0.001763861 -0.003755827 0.004615968 0.000225499 0.005512791 0.000474998 -0.001085793 -0.001317270 0.001219397 0.003597345 -0.002046466 -0.002401225 0.001130082 0.003250851 -0.001605721 0.000605691 -0.002601113 0.000440373 -0.000994109 0.001756080 0.001683262 -0.000881820 -0.001990891 -0.002001377 -0.003032642 0.002360312 0.001304988 0.000863415 0.000744332 0.000560851 -0.003049259 -0.000591745 0.079374288 0.011970743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1320.29100918504 -1320.29102599053 -0.000016805483 -1320.29102573315 0.000000257372 -1320.29102610089 -0.000000367732 -1320.29102610859 -0.000000007707 -1320.29102611119 -0.000000002596 -1320.29102611146 -0.000000000273 -1320.29102611150 -0.000000000038 -1320.29102611 8 1.313729539736e+03 -8.652744912662e+03 3.223563647014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 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 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-14.262613 -10.236645 -10.102405 -10.101000 -10.088931 -10.086045 -10.075616 -10.060726 -10.045398 -10.044024 -10.032288 -10.030538 -10.029096 -10.023737 -10.007517 -10.004312 -10.002293 -10.000756 -9.999784 -9.992134 -9.992037 -9.991588 -9.990024 -9.989199 -1.270550 -1.197318 -1.188364 -1.071122 -1.041420 -0.901289 -0.888468 -0.865262 -0.853021 -0.843318 -0.814390 -0.806613 -0.794921 -0.777569 -0.766522 -0.760144 -0.733447 -0.726809 -0.709943 -0.688884 -0.682916 -0.651788 -0.644225 -0.640592 -0.632336 -0.620791 -0.615003 -0.599232 -0.598885 -0.595310 -0.585950 -0.581640 -0.575648 -0.555751 -0.543155 -0.535487 -0.529624 -0.525723 -0.519866 -0.518519 -0.509126 -0.505967 -0.503107 -0.498632 -0.497105 -0.490792 -0.485938 -0.480642 -0.478713 -0.473780 -0.470310 -0.467298 -0.459796 -0.454969 -0.452852 -0.448942 -0.444922 -0.443598 -0.437906 -0.434238 -0.429445 -0.426820 -0.419775 -0.418661 -0.411050 -0.404874 -0.398009 -0.390070 -0.386774 -0.370486 -0.330996 -0.327797 -0.319811 -0.311691 -0.304038 -0.161169 -0.138636 -0.126023 -0.124140 -0.117079 -0.089875 -0.080191 -0.076180 -0.067295 -0.062104 -0.053603 -0.047144 -0.044437 -0.036893 -0.033682 -0.028780 -0.025933 -0.019434 -0.015671 -0.004824 -0.000520 0.002707 0.007639 0.009683 0.014549 0.018249 0.027587 0.032947 0.037656 0.041320 0.048096 0.049245 0.052432 0.053784 0.055816 0.062315 0.062885 0.064304 0.071654 0.072972 0.076142 0.081397 0.085016 0.092261 0.092468 0.097583 0.102910 0.108355 0.116314 0.119344 0.127650 0.135331 0.139601 0.145778 0.148925 0.153934 0.157806 0.164752 0.166733 0.168319 0.173250 0.175235 0.179094 0.181864 0.184287 0.188987 0.194342 0.201763 0.203459 0.210914 0.211451 0.217295 0.220398 0.226392 0.234704 0.245364 0.252529 0.258922 0.263835 0.267566 0.269707 0.272495 0.277540 0.279092 0.282285 0.285114 0.287431 0.288327 0.296615 0.297945 0.299653 0.308572 0.316392 0.317855 0.323313 0.328302 0.336280 0.338623 0.342943 0.346872 0.349424 0.357646 0.362320 0.365425 0.373599 0.379343 0.385845 0.393407 0.400857 0.407020 0.416817 0.428132 0.431110 0.438236 0.458478 0.461793 0.473312 0.482165 0.490882 0.517693 0.532359 0.533664 0.539498 0.540922 0.557258 0.573697 0.586875 0.594959 0.605628 0.613441 0.630991 0.643963 0.654156 0.662599 0.677111 0.695401 0.709444 0.714054 0.733411 0.737144 0.758331 0.767179 0.776876 0.787164 0.805577 0.809328 0.828399 0.835625 0.839907 0.844610 0.855497 0.864647 0.870045 0.879284 0.885592 0.895060 0.909028 0.911538 0.915451 0.919814 0.921838 0.943835 0.955842 0.957807 0.973546 0.984138 0.986635 0.997592 1.010877 1.017931 1.026808 1.037076 1.042195 1.048285 1.062277 1.068286 1.079940 1.083637 1.093004 1.099341 1.110067 1.119718 1.127077 1.144520 1.150518 1.172286 1.183747 1.199584 1.220313 1.244926 1.272255 1.286423 1.301644 1.326861 1.404018 1.410060 1.420511 1.443745 1.467596 1.705979 1.736446 1.833625 2.134588 22.172172 22.292062 22.298257 22.333380 22.405569 22.428527 22.439797 22.460707 22.465129 22.473868 22.479121 22.484911 22.485948 22.532625 22.540786 22.563585 22.569679 22.587240 22.597685 22.614560 22.626420 22.691990 22.701323 31.316152 41.484862 52.818343 52.879414 52.985094 37.166146 37.167013 37.166849 29.116925 22.049564 15.964456 15.958608 15.958784 15.955550 15.955743 15.959348 15.957142 15.957054 15.956953 15.955069 15.955053 15.952570 15.953933 15.954142 15.954074 15.955214 15.955425 15.953671 15.954210 15.954795 15.955663 15.955740 15.956117 3.303129 3.867150 3.892248 1.719733 2.421431 1.426567 1.551513 1.498134 1.447526 1.402886 1.535095 1.797703 1.618053 1.516293 1.646478 1.607348 1.428333 2.098526 1.874637 1.597688 1.316670 1.799484 1.702374 1.348847 1.420560 1.252552 1.423015 1.262650 2.621783 2.518068 1.500131 1.330332 1.268236 1.113616 1.263518 1.362884 1.074846 1.181633 1.194923 1.167709 1.431864 1.265509 1.239753 1.364688 1.269642 1.462700 1.456434 1.403065 2.073825 2.879140 2.057073 1.428309 1.355610 1.457632 1.643007 1.434585 2.635842 2.631527 2.839178 1.566134 3.130538 1.285826 1.517415 1.630575 1.344857 1.431211 1.418939 1.521841 1.483263 1.948157 1.459306 1.285484 1.833237 1.213783 1.434705 1.769263 1.512824 1.422230 1.429461 1.692684 1.914560 1.410829 1.624107 2.128373 2.374172 1.640272 1.581714 2.529135 3.292411 1.556608 1.397638 1.364089 1.198350 1.593256 1.331637 1.346435 1.438274 1.561062 1.466713 1.374343 1.258951 1.544563 1.388302 1.473832 1.939705 1.301309 1.314474 1.412869 1.337198 1.405411 1.322798 1.398801 1.464070 1.469571 1.521167 1.475608 1.497543 1.614015 1.425323 1.539355 1.576091 1.635220 1.589105 1.618241 1.929105 1.333968 1.531885 1.401860 1.424109 1.398067 1.511081 1.411770 1.473368 1.481447 1.626976 1.590115 1.551226 1.454219 1.402489 1.522482 1.450193 1.390709 1.698540 1.542274 1.633251 1.792367 1.486116 1.713931 1.734058 1.393690 1.857296 1.574117 1.589579 1.746628 1.895129 1.983666 1.950581 2.305563 1.833824 1.824617 1.894760 1.794495 1.722172 1.843254 1.759011 1.669272 1.919201 1.864247 1.866204 1.828791 1.918281 1.815913 2.009871 1.946987 1.932572 1.935057 1.994970 2.014116 2.088280 2.029665 1.981501 1.915041 2.067481 2.057574 1.889765 1.914630 1.972347 1.968316 1.844957 1.925558 1.958595 1.916538 1.844866 2.193112 2.278506 2.619325 3.206868 2.292958 2.241150 2.080767 2.186234 2.191368 2.247563 1.845555 2.463952 2.401594 2.678901 2.325465 2.521072 2.510708 2.797115 2.837274 2.489655 2.790793 2.913734 2.807694 2.806493 2.970171 2.920128 2.900448 3.043935 3.083160 2.920130 2.968566 2.970877 3.000239 3.008076 2.937389 3.063056 2.944635 3.026231 2.992445 3.084359 3.080178 2.819258 3.043710 3.038469 2.957674 2.974293 2.897830 2.951766 2.878932 2.903885 2.887696 2.892700 2.771750 2.857862 2.878767 3.031447 2.815372 2.730758 2.746712 2.850026 2.952293 2.899799 2.942594 2.881095 2.998793 2.974356 2.856959 2.906998 3.169161 2.916573 3.254085 3.018877 2.847013 2.974176 2.999964 3.068338 3.549198 3.618397 3.200711 3.002837 3.252877 5.982006 5.672255 6.446880 6.450656 57.406797 57.405884 57.405679 57.395190 57.397845 57.416909 57.401024 57.409267 57.411135 57.405198 57.398555 57.405792 57.404172 57.374528 57.375699 57.396411 57.398827 57.397717 57.397753 57.401984 57.392794 57.382656 57.385511 80.069902 105.840364 135.441992 135.433067 135.431966 1.313729539736D+03 PT13652.800S Sat Nov 4 10:35:51 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13095 0.86126 1.02974 0.89096 1.37134 1.16053 1.41606 0.45677 0.31554 0.48818 1.13095 0.86128 1.02697 0.90143 1.39239 1.37339 1.18236 0.47808 0.46049 0.32860 1.13093 0.86131 1.02371 0.90529 1.14446 1.39648 1.41068 0.30337 0.48999 0.48966 1.13233 0.85936 0.93598 0.92849 0.96747 1.33596 1.13109 0.18639 0.47686 0.36826 1.15949 0.83078 0.83239 0.77717 0.98733 1.00666 0.99379 0.15767 0.18167 0.16313 1.17446 0.81394 0.73660 0.58926 0.91826 0.72830 0.90835 0.01648 0.03191 0.14082 1.17446 0.81392 0.73540 0.59759 0.93060 0.90650 0.71740 0.04659 0.16106 -0.00696 1.17424 0.81423 0.72177 0.63617 0.93162 0.89308 0.85418 0.25835 0.12913 0.09373 1.17424 0.81423 0.72183 0.63480 0.93584 0.83907 0.90390 0.26418 0.06211 0.15104 1.17424 0.81407 0.72070 0.67971 0.85085 0.91196 0.92072 0.05442 0.21916 0.24045 1.17424 0.81403 0.72030 0.67201 0.84846 0.89325 0.94347 0.02907 0.13447 0.29939 1.17442 0.81399 0.74065 0.56986 0.79841 0.87445 0.87956 0.02439 0.04434 0.11620 1.17426 0.81422 0.73345 0.71013 0.74538 0.97840 0.95743 0.05891 0.22594 0.19931 1.17423 0.81423 0.73018 0.72935 0.92636 0.93567 0.82651 0.18127 0.20162 0.11400 1.17438 0.81373 0.73334 0.74677 0.73830 0.93418 0.90599 0.02759 0.10450 0.18578 1.17435 0.81372 0.75620 0.37727 0.83150 0.88246 0.88802 0.00757 -0.15439 -0.10152 1.17434 0.81385 0.75383 0.39464 0.85837 0.89395 0.85912 -0.01919 -0.18146 0.00752 1.17422 0.81385 0.74681 0.46636 0.88631 0.89740 0.86676 0.10610 0.03274 0.03130 1.17434 0.81394 0.75494 0.54320 0.83048 0.91781 0.88585 0.17512 0.20390 0.05610 1.17435 0.81400 0.75074 0.55332 0.84290 0.94055 0.84953 0.17060 0.12725 0.18983 1.17433 0.81398 0.75003 0.52923 0.85553 0.92838 0.85766 0.22589 -0.00396 0.25103 1.17436 0.81400 0.75387 0.56170 0.82240 0.92045 0.88354 0.16777 0.18565 0.06346 1.17463 0.81366 0.81830 0.30663 0.72152 0.78522 0.87168 0.09090 0.09773 0.10908 1.17440 0.81407 0.75841 0.52869 0.81756 0.89341 0.90618 0.12230 0.05915 0.15949 1.17440 0.81410 0.75736 0.52607 0.84476 0.92110 0.85168 0.18153 -0.02515 0.17512 1.17438 0.81410 0.75409 0.52684 0.83964 0.93453 0.84951 0.14339 0.08541 0.13249 1.17438 0.81411 0.75656 0.53965 0.83710 0.88928 0.89518 0.18373 0.03698 0.10074 1.17439 0.81413 0.75663 0.53665 0.83104 0.95005 0.83741 0.10935 0.13163 0.09479 0.50969 0.20122 0.50971 0.20321 0.50843 0.22799 0.51363 0.20462 0.51364 0.20512 0.50878 0.22987 0.50511 0.21271 0.50264 0.21129 0.50477 0.22096 0.50619 0.22555 0.51565 0.21843 0.50714 0.20754 0.50500 0.22608 0.50481 0.22563 0.49758 0.17656 0.50553 0.22727 0.50604 0.23085 0.51322 0.25146 0.51649 0.21778 0.51678 0.22691 0.51964 0.24194 0.51130 0.21483 0.51535 0.23640 0.51608 0.23867 0.51865 0.24162 0.51452 0.22990 0.51633 0.23609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F F F O N C C 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 -0.121332 -0.135939 -0.155878 -0.322181 -0.090079 -0.058391 -0.076549 -0.506506 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0.26383 0.26757 0.26971 0.27249 0.27754 0.27909 0.28228 0.28511 0.28743 0.28833 0.29662 0.29795 0.29965 0.30857 0.31639 0.31785 0.32331 0.32830 0.33628 0.33862 0.34294 0.34687 0.34942 0.35765 0.36232 0.36542 0.37360 0.37934 0.38585 0.39341 0.40086 0.40702 0.41682 0.42813 0.43111 0.43824 0.45848 0.46179 0.47331 0.48216 0.49088 0.51769 0.53236 0.53366 0.53950 0.54092 0.55726 0.57370 0.58687 0.59496 0.60563 0.61344 0.63099 0.64396 0.65416 0.66260 0.67711 0.69540 0.70944 0.71405 0.73341 0.73714 0.75833 0.76718 0.77688 0.78716 0.80558 0.80933 0.82840 0.83562 0.83991 0.84461 0.85550 0.86465 0.87005 0.87928 0.88559 0.89506 0.90903 0.91154 0.91545 0.91981 0.92184 0.94384 0.95584 0.95781 0.97355 0.98414 0.98664 0.99759 1.01088 1.01793 1.02681 1.03708 1.04220 1.04829 1.06228 1.06829 1.07994 1.08364 1.09300 1.09934 1.11007 1.11972 1.12708 1.14452 1.15052 1.17229 1.18375 1.19958 1.22031 1.24493 1.27225 1.28642 1.30164 1.32686 1.40402 1.41006 1.42051 1.44375 1.46760 1.70598 1.73645 1.83362 2.13459 22.17217 22.29206 22.29826 22.33338 22.40557 22.42853 22.43980 22.46071 22.46513 22.47387 22.47912 22.48491 22.48595 22.53262 22.54079 22.56358 22.56968 22.58724 22.59769 22.61456 22.62642 22.69199 22.70132 31.31615 41.48486 52.81834 52.87941 52.98509 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 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-0.000003373 -0.000005910 0.000017448 0.000014136 -0.000001969 0.000014296 0.000002916 -0.000000301 0.000011127 0.000003734 0.000000228 -0.000000899 0.000000950 0.000001474 -0.000002459 0.000002603 -0.000001820 -0.000003519 0.000009670 0.000003258 -0.000008475 0.000008250 0.000005762 -0.000009221 0.000008139 0.000010264 -0.000010036 -0.000003245 -0.000006125 0.000003028 0.000003821 0.000008206 -0.000005499 0.000006690 0.000000840 0.000010273 -0.000001848 0.000005097 -0.000000733 0.000000296 -0.000005418 0.000005321 -0.000001721 0.000001863 -0.000007038 0.000000828 -0.000007546 -0.000000253 0.000004476 -0.000008605 -0.000001043 -0.000001608 -0.000004917 -0.000004169 363.24740959999974 AuxInfo=1/0/N:13,14,28,25,26,24,27,20,21,19,22,8,9,10,11,17,6,7,12,16,18,15,23,1,2,3,5,4/E:(1,2)(4,5)(8,9)(12,13)(14,15)(17,18)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,20.3,21.3,27.4/rA:55FFFON4CCCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s4s10s11;s5;s5;s4;s15;s15;s16;s16;s17;s17;s18;s1s2s3s18;s19;s20;s21;s22s24;s25s26;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000201085 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H27F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.24740959999974 1 1 AuxInfo=1/0/N:13,14,28,25,26,24,27,20,21,19,22,8,9,10,11,17,6,7,12,16,18,15,23,1,2,3,5,4/E:(1,2)(4,5)(8,9)(12,13)(14,15)(17,18)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,20.3,21.3,27.4/rA:55FFFON4CCCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s4s10s11;s5;s5;s4;s15;s15;s16;s16;s17;s17;s18;s1s2s3s18;s19;s20;s21;s22s24;s25s26;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30217.inp" -scrdir="/scratch/" chk=000201085-Freq.chk nprocshared=4 mem=7GB #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 000201085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 19 19 19 16 14 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000436 0.000096 0.089348 0.023143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.773070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2795.1607498969 334 780 334 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H27F3NO(1+) 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 0 363.24740959999974 AuxInfo=1/0/N:13,14,28,25,26,24,27,20,21,19,22,8,9,10,11,17,6,7,12,16,18,15,23,1,2,3,5,4/E:(1,2)(4,5)(8,9)(12,13)(14,15)(17,18)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,20.3,21.3,27.4/rA:55FFFON4CCCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s4s10s11;s5;s5;s4;s15;s15;s16;s16;s17;s17;s18;s1s2s3s18;s19;s20;s21;s22s24;s25s26;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2205100 0.1314527 0.1004516 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= 24753 NPrTT= 125919 LenC2= 21137 LenP2D= 64509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.38D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 319 319 319 319 319 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1319.85129235187 -1319.91399986288 -0.062707511014 -1320.24277010432 -0.328770241439 -1320.26863749148 -0.025867387156 -1320.28791874698 -0.019281255503 -1320.29056782587 -0.002649078893 -1320.29071116132 -0.000143335445 -1320.29073715126 -0.000025989937 -1320.29096982106 -0.000232669807 -1320.29098558230 -0.000015761233 -1320.29098275271 0.000002829583 -1320.29098633174 -0.000003579029 -1320.29098640908 -0.000000077336 -1320.29098641103 -0.000000001955 -1320.29098641138 -0.000000000343 -1320.29098641144 -0.000000000063 -1320.29098641144 -0.000000000005 -1320.29098641 17 1.313729909962e+03 -8.652745435988e+03 3.223563789717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 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= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 4.13D+02 6.81D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 7.21D+01 1.59D+00. 165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 3.43D-01 4.82D-02. 165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.61D-04 1.02D-03. 101 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 2.57D-08 1.49D-05. 8 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 3.42D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 2.16D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 772 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.065 7.597 266.722 -10.862 1.201 211.554 386.440 22.849 484.438 -12.911 24.952 416.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13418.600S Sat Nov 4 11:32:01 2017 -24.39026 -24.38585 -24.38453 -18.87224 -14.26263 -10.23664 -10.10240 -10.10101 -10.08894 -10.08605 -10.07562 -10.06072 -10.04540 -10.04403 -10.03229 -10.03055 -10.02908 -10.02373 -10.00752 -10.00430 -10.00229 -10.00075 -9.99978 -9.99212 -9.99203 -9.99158 -9.99001 -9.98919 -1.27055 -1.19732 -1.18836 -1.07113 -1.04142 -0.90129 -0.88847 -0.86525 -0.85302 -0.84333 -0.81439 -0.80661 -0.79492 -0.77757 -0.76652 -0.76014 -0.73345 -0.72681 -0.70994 -0.68889 -0.68292 -0.65179 -0.64422 -0.64059 -0.63233 -0.62080 -0.61500 -0.59924 -0.59889 -0.59531 -0.58595 -0.58164 -0.57565 -0.55575 -0.54315 -0.53549 -0.52962 -0.52573 -0.51986 -0.51852 -0.50913 -0.50597 -0.50310 -0.49863 -0.49710 -0.49079 -0.48594 -0.48064 -0.47871 -0.47378 -0.47031 -0.46730 -0.45980 -0.45497 -0.45285 -0.44894 -0.44492 -0.44360 -0.43791 -0.43424 -0.42945 -0.42682 -0.41977 -0.41866 -0.41104 -0.40487 -0.39801 -0.39007 -0.38677 -0.37049 -0.33099 -0.32780 -0.31980 -0.31169 -0.30404 -0.16117 -0.13863 -0.12602 -0.12413 -0.11709 -0.08988 -0.08019 -0.07619 -0.06729 -0.06210 -0.05361 -0.04714 -0.04444 -0.03689 -0.03369 -0.02878 -0.02593 -0.01943 -0.01567 -0.00482 -0.00052 0.00270 0.00764 0.00969 0.01456 0.01825 0.02759 0.03295 0.03766 0.04132 0.04810 0.04925 0.05245 0.05378 0.05582 0.06232 0.06289 0.06431 0.07166 0.07297 0.07615 0.08140 0.08504 0.09226 0.09247 0.09758 0.10292 0.10836 0.11632 0.11936 0.12765 0.13532 0.13960 0.14580 0.14893 0.15395 0.15781 0.16476 0.16674 0.16833 0.17326 0.17523 0.17909 0.18187 0.18429 0.18900 0.19434 0.20177 0.20348 0.21092 0.21145 0.21730 0.22042 0.22639 0.23473 0.24536 0.25254 0.25895 0.26386 0.26757 0.26974 0.27251 0.27754 0.27911 0.28229 0.28512 0.28743 0.28833 0.29662 0.29794 0.29966 0.30863 0.31647 0.31792 0.32334 0.32835 0.33629 0.33864 0.34295 0.34690 0.34942 0.35766 0.36232 0.36545 0.37361 0.37938 0.38586 0.39345 0.40087 0.40703 0.41683 0.42818 0.43111 0.43825 0.45850 0.46181 0.47331 0.48218 0.49088 0.51768 0.53236 0.53366 0.53950 0.54096 0.55729 0.57369 0.58689 0.59498 0.60563 0.61347 0.63100 0.64395 0.65414 0.66259 0.67713 0.69540 0.70942 0.71406 0.73339 0.73713 0.75830 0.76718 0.77688 0.78717 0.80559 0.80933 0.82840 0.83563 0.83992 0.84462 0.85549 0.86465 0.87004 0.87928 0.88560 0.89506 0.90903 0.91153 0.91545 0.91981 0.92184 0.94383 0.95583 0.95782 0.97354 0.98416 0.98663 0.99759 1.01087 1.01794 1.02680 1.03707 1.04220 1.04827 1.06228 1.06829 1.07995 1.08363 1.09302 1.09935 1.11007 1.11970 1.12709 1.14453 1.15051 1.17228 1.18373 1.19959 1.22031 1.24495 1.27225 1.28642 1.30165 1.32687 1.40401 1.41007 1.42051 1.44376 1.46759 1.70597 1.73647 1.83367 2.13462 22.17218 22.29206 22.29826 22.33338 22.40557 22.42852 22.43980 22.46071 22.46513 22.47387 22.47912 22.48492 22.48595 22.53262 22.54079 22.56359 22.56968 22.58724 22.59769 22.61457 22.62643 22.69200 22.70133 31.31614 41.48488 52.81835 52.87941 52.98510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F F F O N C C 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 -0.139441 -0.167183 -0.188410 -0.287324 -0.100170 -0.068159 -0.084335 -0.513757 -0.506167 -0.586579 -0.520782 0.035358 -0.568666 -0.586937 -0.364491 0.477378 0.436076 0.066902 -0.347719 -0.417889 -0.401927 -0.343261 0.208517 -0.226639 -0.221992 -0.237184 -0.224932 -0.233965 0.289918 0.285666 0.270940 0.279810 0.279177 0.262663 0.290213 0.261152 0.255409 0.272224 0.229785 0.285107 0.263302 0.263061 0.289198 0.263038 0.261896 0.229660 0.267300 0.249562 0.262525 0.275006 0.248284 0.241969 0.237594 0.254528 0.244693 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O N C C C C C C C C C C C C C C C C C C C C C C C -0.139441 -0.167183 -0.188410 -0.287324 -0.100170 0.221758 0.201331 0.036992 0.035673 -0.035214 0.006850 0.265143 0.242805 0.227194 -0.134831 0.477378 0.436076 0.066902 -0.080420 -0.168327 -0.139401 -0.068255 0.208517 0.021645 0.019978 0.000410 0.029596 0.010728 1.00000 5.63221531e+00 5.90987256e-01 1.24798384e+00 2.57064886e+02 7.59657085e+00 2.66721986e+02 -1.08621167e+01 1.20113858e+00 2.11554287e+02 -8.6318 -4.3201 -0.0009 -0.0007 0.0003 9.7726 16.6498 24.9305 29.9527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3462 24.4053 29.4581 43.5108 46.2099 61.4571 63.0409 92.8192 111.7228 127.0561 132.0173 159.7053 177.6196 199.0369 218.1831 231.6088 234.3960 250.9069 262.2049 288.9365 305.2005 322.9164 331.1356 369.0596 384.4288 387.5218 393.5510 404.9184 411.9648 430.2349 432.4623 447.4569 479.4365 492.7171 508.6993 519.7247 534.6577 560.0573 569.0824 602.4204 606.6793 615.0565 626.7360 658.0313 663.7228 702.3078 715.0679 740.1907 757.1731 768.6229 779.2569 806.7846 812.2104 839.1287 856.5279 862.6637 866.9212 877.1663 878.3844 891.9690 906.6252 914.0111 925.9468 934.5153 939.3961 976.5477 981.1963 982.5973 988.4017 989.4562 993.0737 1006.0758 1010.8958 1011.2894 1021.6509 1023.7767 1027.0782 1028.8569 1043.2949 1058.7116 1082.2266 1086.4762 1092.6491 1115.2370 1120.4727 1157.0865 1159.5198 1164.5038 1176.0378 1184.5384 1185.9994 1188.2625 1191.2063 1201.2890 1217.9801 1226.9939 1229.4703 1254.0772 1265.2098 1278.3681 1280.0967 1286.7367 1293.9658 1305.9591 1317.8100 1319.4782 1323.3046 1326.9355 1340.3704 1347.2897 1351.3563 1377.4466 1389.7920 1394.7080 1417.1479 1439.7724 1445.1801 1448.4971 1455.5429 1457.3577 1475.3788 1478.0062 1481.2188 1483.3905 1491.6990 1496.8843 1510.8190 1517.7042 1587.1580 1592.7611 1611.1483 1612.0912 2985.6909 3017.6340 3019.9177 3027.8435 3030.8205 3033.9302 3035.0768 3042.5007 3054.6144 3063.5709 3075.4167 3083.1543 3090.6206 3108.7235 3121.5066 3127.7648 3130.0232 3136.3433 3142.8855 3146.6998 3152.8683 3160.7385 3170.2979 3170.9438 3172.0456 3183.7295 3187.2866 5.1775 4.7361 4.6390 4.0832 4.6141 9.6901 4.9245 5.0529 4.9347 2.5210 1.5416 7.1745 3.8030 2.2339 1.6678 2.6276 4.5109 4.9003 5.8443 2.1642 3.6923 5.4137 6.7184 3.7926 2.0116 6.9487 3.6242 2.8690 2.2498 3.8977 3.5892 3.3391 3.9957 3.3459 3.7187 9.1659 2.8214 4.9870 3.8394 6.0538 10.4508 6.4051 3.8119 5.1483 3.8929 5.0255 1.9479 3.4112 3.0143 2.2099 1.3094 1.6751 2.6698 3.6579 3.6945 2.0176 1.4943 1.7505 2.1161 2.3544 2.4776 3.0803 3.9991 3.9867 1.5427 3.1449 2.0639 2.1142 1.5709 3.8740 2.2887 1.3357 1.7194 1.4460 3.6577 3.1708 1.9731 2.2907 2.1230 2.3634 1.6093 1.3028 1.9989 2.5233 1.2306 1.6825 1.7999 1.3525 1.0734 1.3458 1.3477 1.1022 1.6351 1.4238 2.3428 1.5531 1.2197 1.5648 2.4418 1.8328 2.0961 1.3209 1.4345 1.5300 1.3255 1.3478 1.3885 1.4895 1.4338 1.3994 1.4074 3.3084 2.3404 2.4294 1.1332 2.1658 2.0788 1.1608 1.0601 1.0555 1.0633 1.0576 2.2586 2.5123 1.0736 1.0648 1.0816 1.0579 6.5719 5.9535 5.9891 6.1332 1.0837 1.0838 1.0629 1.0612 1.0361 1.0364 1.0636 1.0665 1.0852 1.0876 1.1009 1.1017 1.1037 1.1040 1.0890 1.0864 1.1045 1.1043 1.0908 1.0869 1.0957 1.0904 1.1010 1.0954 1.1016 1.0996 1.0999 0.0008 0.0017 0.0024 0.0046 0.0058 0.0216 0.0115 0.0256 0.0363 0.0240 0.0158 0.1078 0.0707 0.0521 0.0468 0.0830 0.1460 0.1818 0.2367 0.1065 0.2026 0.3326 0.4340 0.3044 0.1752 0.6148 0.3307 0.2771 0.2250 0.4251 0.3955 0.3939 0.5411 0.4786 0.5670 1.4587 0.4752 0.9216 0.7326 1.2944 2.2663 1.4276 0.8822 1.3134 1.0104 1.4604 0.5868 1.1012 1.0182 0.7692 0.4685 0.6424 1.0377 1.5176 1.5969 0.8847 0.6617 0.7936 0.9620 1.1036 1.1999 1.5161 2.0202 2.0514 0.8021 1.7670 1.1707 1.2027 0.9042 2.2346 1.3298 0.7966 1.0352 0.8713 2.2494 1.9581 1.2264 1.4286 1.3615 1.5608 1.1105 0.9061 1.4060 1.8490 0.9103 1.3272 1.4258 1.0806 0.8747 1.1126 1.1169 0.9169 1.3670 1.2106 2.0477 1.3776 1.0863 1.4499 2.3030 1.7647 2.0237 1.2885 1.4152 1.5375 1.3563 1.3825 1.4326 1.5453 1.5177 1.4966 1.5143 3.6984 2.6634 2.7842 1.3409 2.6452 2.5580 1.4350 1.3232 1.3208 1.3637 1.3612 2.9196 3.2571 1.4076 1.4057 1.4546 1.4357 9.7540 8.8986 9.1598 9.3911 5.6920 5.8148 5.7112 5.7323 5.6075 5.6209 5.7728 5.8165 5.9658 6.0142 6.1350 6.1701 6.2112 6.2862 6.2521 6.2620 6.3757 6.4002 6.3482 6.3409 6.4172 6.4185 6.5199 6.4891 6.5303 6.5666 6.5835 3.1904 1.1729 1.1455 0.5198 0.7729 0.0707 0.4133 3.9084 0.5307 0.6584 0.5970 1.5456 2.5665 0.3166 0.0583 1.1278 0.9791 3.3956 0.8799 0.2386 2.0358 0.2288 6.0790 4.0352 0.1955 5.4520 3.1149 0.3454 0.4307 2.1209 0.0566 1.3320 5.5551 3.5844 0.2399 2.6662 1.5242 2.9173 1.9172 20.5007 8.3048 0.1158 5.3568 5.0046 3.1522 5.7418 48.3797 4.4085 28.0154 32.4994 100.9643 9.5004 1.7397 7.5832 7.6615 15.8936 5.9399 1.6006 2.2250 29.5306 8.3529 9.5396 124.1348 114.6404 14.1336 76.2945 41.2133 2.1990 2.6757 8.0873 48.5562 1.0804 0.0821 0.1496 172.0352 144.3051 11.5526 37.6396 56.1201 15.3597 9.8353 2.4135 1.6606 39.7598 7.7098 2.3828 3.0628 1.4888 0.7610 3.2471 0.3615 0.7595 2.6969 1.2270 27.5511 0.8962 2.5446 30.6384 123.8063 2.2648 118.8930 7.5591 0.9579 18.3305 6.5729 13.2715 5.1533 6.3572 1.5583 8.2374 3.9915 11.1461 7.2226 2.1986 7.4624 14.6758 9.8968 30.7820 9.5147 6.0043 56.4404 22.8081 4.7114 22.2304 36.3606 5.4914 25.9870 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