Gaussian 09 GINC-KIMIK2029 CBGUSER 000285490 EM64L-G09RevD.01 28-Mar-2018 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 347.68989999999974 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,25,24,15,26,21,20,19,18,23,22,1,5,4,3,2/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:55ClO1O1NN2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s4s13;s14;s16;s4;s5s18;s1s18;s19;s2s20;s3s21s22;s21;s24;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s17;s17;s17;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9095.inp" -scrdir="/scratch/" chk=000285490.chk nprocshared=4 mem=7GB #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 000285490 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 21 21 22 24 24 25 25 26 20 22 23 15 18 49 19 26 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 17 47 48 50 51 52 19 20 21 22 23 24 23 25 53 26 54 55 1.7087 1.2045 1.2022 1.4859 1.3658 1.0266 1.3621 1.3576 1.5347 1.5347 1.1072 1.1071 1.5347 1.1073 1.1074 1.5347 1.1072 1.1072 1.5346 1.1074 1.1073 1.5347 1.1071 1.1071 1.5346 1.1081 1.1082 1.5345 1.1071 1.1071 1.537 1.1087 1.1084 1.5353 1.1069 1.1069 1.1158 1.1157 1.5271 1.1076 1.1076 1.0957 1.0959 1.0959 1.5113 1.3771 1.4089 1.4578 1.4932 1.4018 1.5555 1.396 1.0954 1.4051 1.0893 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 18 19 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 4 4 4 13 13 45 14 14 14 17 17 47 16 16 16 50 50 51 4 4 19 5 5 18 1 1 18 19 19 23 2 2 20 3 3 21 21 21 25 24 24 26 5 5 25 4 4 4 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 16 16 16 17 17 17 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 26 26 26 18 49 49 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 13 45 46 45 46 46 17 47 48 47 48 48 50 51 52 51 52 52 19 20 20 18 21 21 18 22 22 23 24 24 20 23 23 21 22 22 25 53 53 26 54 54 25 55 55 125.8317 115.685 118.333 118.5175 111.3928 109.9216 109.9263 109.8219 109.8249 105.8017 111.3875 109.8222 109.8181 109.9531 109.9466 105.7601 111.4254 109.9072 109.9037 109.8429 109.8411 105.7654 111.2882 109.7907 109.7954 109.9908 110.0048 105.8265 111.428 109.899 109.9014 109.8345 109.8365 105.7871 111.2385 109.7877 109.7744 110.0583 110.0314 105.8079 111.4348 109.8759 109.8781 109.8597 109.8611 105.7761 110.3259 109.7291 109.6725 110.3768 110.5751 106.0738 111.4868 109.9709 109.9725 109.7685 109.7699 105.7107 109.4307 109.5898 110.017 109.8875 110.0943 107.8012 111.7165 109.8619 109.8631 109.7022 109.7032 105.8238 111.1807 111.6191 111.6205 107.4077 107.4094 107.3734 115.2339 127.6958 117.0697 117.7125 121.8869 120.4001 123.0399 112.4171 124.4624 120.2525 118.9906 120.7537 125.6452 119.84 114.512 123.0493 123.1392 113.8088 119.2613 119.5049 121.2337 118.6322 120.8508 120.5168 122.7029 115.7744 121.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 49 49 49 15 15 49 49 26 26 19 19 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 14 14 14 47 47 47 48 48 48 4 4 20 20 4 4 19 19 5 5 18 18 1 1 18 18 19 19 24 24 19 19 23 23 2 2 20 20 21 21 53 53 24 24 54 54 4 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 15 15 15 15 15 15 18 18 18 18 19 19 26 26 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 13 45 46 13 45 46 19 20 19 20 18 21 25 55 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 4 45 46 4 45 46 4 45 46 17 47 48 17 47 48 17 47 48 50 51 52 50 51 52 50 51 52 5 21 5 21 1 22 1 22 23 24 23 24 2 23 2 23 3 22 3 22 25 53 25 53 3 21 3 21 26 54 26 54 5 55 5 55 170.6813 50.1225 -68.2375 -13.8749 -134.4337 107.2063 -175.7715 3.9187 8.8936 -171.4162 -179.4985 0.2435 -0.6716 179.4594 179.9993 57.9435 -57.9561 -58.0392 179.905 64.0055 58.0308 -64.025 -179.9245 -179.9967 -57.9967 58.0079 57.984 179.9841 -64.0114 -57.9696 64.0305 -179.965 -179.9951 57.9897 -57.959 -58.0151 179.9697 64.0211 58.0346 -63.9806 -179.9293 -179.9958 -58.0103 58.0145 57.967 179.9525 -64.0227 -57.9643 64.0213 -179.954 -179.9484 57.9862 -57.9262 -58.0492 179.8854 63.9731 58.1369 -63.9285 -179.8409 -179.9973 57.9966 -57.9879 57.9798 -64.0263 179.9893 -57.9701 -179.9762 64.0394 -179.9418 58.2341 -57.9072 -58.0334 -179.8575 64.0012 58.1852 -63.6389 -179.7802 -179.9981 -58.0071 58.008 -57.9826 64.0084 -179.9765 57.9827 179.9737 -64.0112 -179.6919 -59.3146 59.2738 -58.2517 62.1256 -179.2859 58.8075 179.1848 -62.2267 179.9988 58.0127 -58.0128 57.891 -64.0952 179.8794 -57.8904 -179.8766 64.098 179.9984 -60.0884 60.0821 -57.9236 61.9896 -177.8399 57.9181 177.8313 -61.9981 -17.3883 162.8657 162.8869 -16.859 10.2698 -173.2447 -170.0449 6.4406 179.9495 0.5918 -0.3154 -179.6731 15.1656 -164.2147 -161.6478 18.9719 -153.9925 25.4227 25.3538 -155.2311 -1.0054 178.9114 179.6403 -0.443 -34.0097 146.5757 145.4097 -34.0048 0.6062 -179.5418 -179.3091 0.5429 0.2462 -179.8921 -179.6063 0.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118973 LenC2= 15165 LenP2D= 45862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00279 0.00289 0.00301 0.00307 0.00307 0.00308 0.00309 0.00312 0.00349 0.00385 0.00407 0.00437 0.00539 0.01176 0.01395 0.01659 0.01809 0.01851 0.01981 0.02071 0.02092 0.02111 0.02140 0.02197 0.03311 0.03403 0.03407 0.03411 0.03413 0.03420 0.03441 0.03445 0.03481 0.03551 0.03716 0.03963 0.04455 0.04532 0.04768 0.04769 0.04770 0.04772 0.04777 0.04778 0.04799 0.04809 0.04833 0.04880 0.05404 0.05482 0.05559 0.08156 0.08380 0.08381 0.08411 0.08415 0.08427 0.08436 0.08438 0.08448 0.08460 0.08937 0.12053 0.12250 0.12255 0.12260 0.12273 0.12279 0.12284 0.12290 0.12294 0.12355 0.12584 0.15521 0.15988 0.16000 0.16002 0.16010 0.16025 0.16032 0.21422 0.21838 0.21905 0.21908 0.21908 0.21910 0.21911 0.21915 0.21953 0.22059 0.22215 0.22885 0.23084 0.23435 0.24134 0.24488 0.24852 0.25006 0.25113 0.25241 0.25821 0.28160 0.28776 0.28946 0.28993 0.28994 0.28997 0.28998 0.29002 0.29005 0.29014 0.29548 0.30123 0.30805 0.31639 0.31955 0.32668 0.32742 0.32771 0.32793 0.32811 0.32855 0.32856 0.32879 0.32880 0.32886 0.32892 0.32900 0.32904 0.32905 0.32907 0.32908 0.32911 0.32920 0.32928 0.32934 0.32957 0.33567 0.33873 0.34132 0.34141 0.34174 0.34200 0.34905 0.36010 0.36895 0.40031 0.42917 0.43419 0.44166 0.45473 0.46807 0.51156 0.52404 0.55089 0.62332 0.86216 1.03194 RFO step: Lambda=-3.01265391D-08. 1 2 3 0.00166375 0.00000173 0.00000000 0.00000060 0.00000024 0.00000024 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 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 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 3.44879 2.39895 2.37982 2.78763 2.57785 1.95940 2.58619 2.57279 2.91995 2.92020 2.09810 2.09814 2.92004 2.09786 2.09791 2.92010 2.09808 2.09814 2.91973 2.09775 2.09775 2.92047 2.09817 2.09822 2.91882 2.09690 2.09692 2.92020 2.09829 2.09823 2.91302 2.09661 2.09613 2.92131 2.09831 2.09834 2.08984 2.08875 2.91781 2.09631 2.09628 2.08936 2.09106 2.09109 2.83908 2.64826 2.67557 2.75808 2.82272 2.67440 2.92948 2.66426 2.06857 2.67413 2.06623 2.06906 2.29233 2.05394 1.93691 2.06537 1.97624 1.90803 1.90785 1.90667 1.90672 1.85437 1.97867 1.90642 1.90660 1.90692 1.90702 1.85407 1.97961 1.90655 1.90670 1.90648 1.90664 1.85364 1.97294 1.90675 1.90690 1.90908 1.90875 1.85574 1.97736 1.90764 1.90750 1.90671 1.90665 1.85390 1.97291 1.90623 1.90664 1.90914 1.90925 1.85601 1.97981 1.90666 1.90643 1.90663 1.90652 1.85355 1.95262 1.90903 1.91020 1.91176 1.91065 1.86764 1.97784 1.90864 1.90851 1.90555 1.90554 1.85365 1.91311 1.92076 1.91964 1.92239 1.92262 1.86490 1.97278 1.90481 1.90468 1.91188 1.91184 1.85405 1.94699 1.93704 1.93709 1.88107 1.88116 1.87766 1.94844 2.27312 2.06162 2.01712 2.13843 2.12763 2.11835 1.99035 2.17448 2.10315 2.06889 2.11115 2.16699 2.07381 2.04238 2.11951 2.10660 2.05708 2.08028 2.06884 2.13406 2.06875 2.11897 2.09547 2.14465 2.02527 2.11327 -3.10962 1.05678 -0.99327 0.03192 -2.08486 2.14827 3.13589 -0.00704 -0.00566 3.13460 3.14077 -0.00047 0.00073 -3.14083 -3.14019 1.01211 -1.00904 -1.01011 -3.14100 1.12104 1.01298 -1.11791 -3.13906 -3.13970 -1.00864 1.01211 1.01265 -3.13948 -1.11872 -1.00905 1.12200 -3.14043 -3.13862 1.01457 -1.00893 -1.00801 -3.13801 1.12168 1.01365 -1.11635 -3.13984 3.14144 -1.01113 1.01100 1.01034 3.14096 -1.12010 -1.01034 1.12028 -3.14078 -3.13874 1.01476 -1.00862 -1.01005 -3.13974 1.12007 1.01579 -1.11390 -3.13727 -3.14061 1.01110 -1.00945 1.01144 -1.12003 -3.14059 -1.00969 -3.14117 1.12146 -3.13599 1.02577 -1.01517 -1.00793 -3.12935 1.11289 1.01854 -1.10288 3.13936 3.13998 -1.01303 1.00991 -1.01172 1.11846 3.14140 1.00887 3.13905 -1.12120 -3.13716 -1.02136 1.03147 -1.01731 1.09849 -3.13186 1.02546 3.14126 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0.00007 -0.00001 -0.00004 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00007 0.00003 -0.00003 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00008 0.00004 -0.00012 -0.00002 0.00003 -0.00001 0.00008 -0.00003 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00057 -0.00062 -0.00063 -0.00208 -0.00213 -0.00213 -0.00113 -0.00125 0.00030 0.00017 -0.00031 -0.00015 -0.00015 -0.00009 0.00009 0.00004 0.00003 0.00005 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00054 -0.00049 -0.00048 -0.00048 -0.00043 -0.00042 -0.00048 -0.00043 -0.00042 -0.00037 -0.00033 -0.00033 -0.00033 -0.00029 -0.00029 -0.00031 -0.00028 -0.00027 0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00006 0.00030 0.00027 0.00027 0.00028 0.00024 0.00024 0.00027 0.00023 0.00023 -0.00047 -0.00042 -0.00043 -0.00042 -0.00037 -0.00038 -0.00042 -0.00037 -0.00038 0.00014 0.00017 0.00019 0.00016 0.00020 0.00021 0.00017 0.00021 0.00022 0.00003 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00000 -0.00004 -0.00004 0.00015 0.00018 0.00022 0.00014 0.00017 0.00022 0.00014 0.00017 0.00021 -0.00027 -0.00024 -0.00024 -0.00023 -0.00020 -0.00020 -0.00023 -0.00020 -0.00021 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00001 -0.00017 0.00010 -0.00006 -0.00032 -0.00030 -0.00045 -0.00043 0.00049 0.00025 0.00066 0.00042 -0.00002 0.00031 -0.00003 0.00030 -0.00079 -0.00076 -0.00055 -0.00052 -0.00006 -0.00002 -0.00030 -0.00026 0.00064 0.00061 0.00033 0.00030 -0.00022 -0.00023 -0.00026 -0.00027 0.00033 0.00027 0.00035 0.00028 3.44883 2.39890 2.37976 2.78768 2.57786 1.95942 2.58620 2.57281 2.91996 2.92019 2.09811 2.09815 2.92003 2.09787 2.09791 2.92011 2.09809 2.09814 2.91974 2.09776 2.09776 2.92047 2.09817 2.09823 2.91881 2.09691 2.09692 2.92020 2.09829 2.09824 2.91300 2.09660 2.09615 2.92131 2.09831 2.09834 2.08976 2.08882 2.91780 2.09631 2.09629 2.08937 2.09107 2.09110 2.83915 2.64829 2.67552 2.75810 2.82271 2.67443 2.92956 2.66427 2.06857 2.67413 2.06623 2.06906 2.29246 2.05387 1.93686 2.06540 1.97626 1.90798 1.90788 1.90665 1.90673 1.85437 1.97864 1.90644 1.90658 1.90696 1.90701 1.85408 1.97959 1.90658 1.90668 1.90651 1.90661 1.85365 1.97297 1.90673 1.90690 1.90905 1.90877 1.85575 1.97737 1.90760 1.90753 1.90669 1.90667 1.85391 1.97289 1.90624 1.90662 1.90917 1.90924 1.85601 1.97981 1.90665 1.90645 1.90660 1.90654 1.85356 1.95268 1.90902 1.91016 1.91170 1.91067 1.86765 1.97785 1.90862 1.90852 1.90553 1.90556 1.85365 1.91304 1.92079 1.91961 1.92245 1.92262 1.86491 1.97279 1.90480 1.90468 1.91186 1.91185 1.85406 1.94699 1.93705 1.93708 1.88107 1.88117 1.87766 1.94851 2.27307 2.06160 2.01719 2.13839 2.12761 2.11833 1.99034 2.17451 2.10323 2.06893 2.11103 2.16697 2.07385 2.04237 2.11959 2.10657 2.05703 2.08027 2.06885 2.13406 2.06873 2.11898 2.09548 2.14465 2.02528 2.11325 -3.11020 1.05616 -0.99390 0.02984 -2.08699 2.14613 3.13476 -0.00829 -0.00536 3.13478 3.14046 -0.00062 0.00058 -3.14092 -3.14010 1.01215 -1.00900 -1.01007 -3.14100 1.12103 1.01302 -1.11792 -3.13907 -3.14024 -1.00914 1.01163 1.01217 -3.13991 -1.11914 -1.00954 1.12157 -3.14085 -3.13899 1.01423 -1.00926 -1.00834 -3.13830 1.12139 1.01334 -1.11663 -3.14012 3.14149 -1.01112 1.01100 1.01035 3.14092 -1.12014 -1.01035 1.12023 -3.14084 -3.13844 1.01502 -1.00835 -1.00977 -3.13949 1.12031 1.01606 -1.11366 -3.13704 -3.14108 1.01068 -1.00988 1.01102 -1.12040 -3.14096 -1.01011 -3.14153 1.12109 -3.13585 1.02595 -1.01498 -1.00777 -3.12916 1.11310 1.01871 -1.10267 3.13959 3.14001 -1.01303 1.00990 -1.01173 1.11841 3.14135 1.00886 3.13901 -1.12124 -3.13701 -1.02118 1.03170 -1.01717 1.09866 -3.13165 1.02560 3.14143 -1.08888 3.13989 1.00784 -1.01133 1.00803 -1.12403 3.13999 -1.01154 3.13959 1.12042 3.13992 -1.04529 1.04179 -1.01517 1.08281 -3.11330 1.01198 3.10996 -1.08615 0.00405 -3.13805 -3.13629 0.00480 -0.00830 3.13730 3.13176 -0.00583 -3.14112 0.00018 0.00101 -3.14087 0.00401 -3.13675 -3.14133 0.00110 3.13688 -0.00569 -0.00441 3.13620 0.00032 -3.14138 -3.14157 -0.00008 0.00454 -3.13608 -3.13784 0.00472 -0.00036 3.14114 3.14134 -0.00035 -0.00009 3.14140 3.14159 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.007791 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.060804e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 21 21 22 24 24 25 25 26 20 22 23 15 18 49 19 26 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 17 47 48 50 51 52 19 20 21 22 23 24 23 25 53 26 54 55 1.825 1.2695 1.2593 1.4751 1.3641 1.0369 1.3686 1.3615 1.5452 1.5453 1.1103 1.1103 1.5452 1.1101 1.1102 1.5453 1.1103 1.1103 1.5451 1.1101 1.1101 1.5454 1.1103 1.1103 1.5446 1.1096 1.1096 1.5453 1.1104 1.1103 1.5415 1.1095 1.1092 1.5459 1.1104 1.1104 1.1059 1.1053 1.544 1.1093 1.1093 1.1056 1.1065 1.1066 1.5024 1.4014 1.4158 1.4595 1.4937 1.4152 1.5502 1.4099 1.0946 1.4151 1.0934 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 19 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 4 4 4 13 13 45 14 14 14 17 17 47 16 16 16 50 50 51 4 4 19 5 5 18 1 1 18 19 19 23 2 2 20 3 3 21 21 21 25 24 24 26 5 5 25 4 4 4 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 16 16 16 17 17 17 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 26 26 26 18 49 49 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 13 45 46 45 46 46 17 47 48 47 48 48 50 51 52 51 52 52 19 20 20 18 21 21 18 22 22 23 24 24 20 23 23 21 22 22 25 53 53 26 54 54 25 55 55 131.3407 117.6822 110.977 118.3371 113.2302 109.3218 109.3118 109.2442 109.2472 106.2474 113.3695 109.2296 109.2401 109.2586 109.2644 106.2306 113.4231 109.2372 109.2459 109.2333 109.2424 106.2059 113.0409 109.2486 109.2576 109.3825 109.3635 106.3262 113.2944 109.2998 109.2919 109.2467 109.2432 106.2209 113.0394 109.2191 109.2423 109.3858 109.392 106.3415 113.4349 109.2437 109.2303 109.2418 109.2354 106.2004 111.8767 109.3791 109.4464 109.5357 109.4719 107.0077 113.3219 109.3572 109.3493 109.1799 109.1794 106.2061 109.613 110.0515 109.9873 110.1449 110.1581 106.851 113.032 109.1375 109.1302 109.5429 109.5402 106.2294 111.5545 110.9843 110.9869 107.7776 107.7826 107.5821 111.6374 130.2402 118.1224 115.5722 122.5233 121.9045 121.3725 114.0384 124.5887 120.5015 118.5386 120.9599 124.1594 118.8208 117.0198 121.4389 120.6992 117.8619 119.1912 118.5361 122.2727 118.5306 121.4079 120.0615 122.8792 116.0393 121.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 49 49 49 15 15 49 49 26 26 19 19 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 14 14 14 47 47 47 48 48 48 4 4 20 20 4 4 19 19 5 5 18 18 1 1 18 18 19 19 24 24 19 19 23 23 2 2 20 20 21 21 53 53 24 24 54 4 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 15 15 15 15 15 15 18 18 18 18 19 19 26 26 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 13 45 46 13 45 46 19 20 19 20 18 21 25 55 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 4 45 46 4 45 46 4 45 46 17 47 48 17 47 48 17 47 48 50 51 52 50 51 52 50 51 52 5 21 5 21 1 22 1 22 23 24 23 24 2 23 2 23 3 22 3 22 25 53 25 53 3 21 3 21 26 54 26 54 5 55 5 -178.1684 60.5491 -56.9104 1.8287 -119.4538 123.0867 179.673 -0.4031 -0.3242 179.5996 179.9527 -0.0271 0.0417 -179.9565 -179.9196 57.9894 -57.8135 -57.8752 -179.9662 64.2309 58.0393 -64.0517 -179.8546 -179.8916 -57.7911 57.9896 58.0205 -179.8789 -64.0982 -57.8145 64.2861 -179.9332 -179.8295 58.1303 -57.8072 -57.7547 -179.7948 64.2676 58.0779 -63.9622 -179.8998 179.9911 -57.9334 57.9259 57.8884 179.9639 -64.1768 -57.8883 64.1872 -179.9535 -179.8365 58.1413 -57.7897 -57.8715 -179.8937 64.1754 58.2006 -63.8216 -179.7526 -179.9436 57.9319 -57.8372 57.9513 -64.1732 -179.9423 -57.8512 -179.9757 64.2552 -179.679 58.7725 -58.1648 -57.7503 -179.2988 63.7638 58.3581 -63.1904 179.8722 179.9073 -58.0424 57.8635 -57.9672 64.0831 179.989 57.8038 179.8541 -64.2401 -179.7459 -58.5197 59.0992 -58.2877 62.9386 -179.4426 58.7547 179.9809 -62.4003 179.9179 57.7583 -57.9312 57.7688 -64.3907 179.9197 -57.9436 179.8969 64.2073 179.9071 -59.8872 59.6934 -58.1606 62.045 -178.3744 57.9862 178.1918 -62.2276 0.2327 -179.7874 -179.7014 0.2785 -0.4577 179.7712 179.462 -0.3091 -180.001 -0.0041 0.0204 -179.9826 0.2308 -179.7403 -179.9832 0.0457 179.7756 -0.2826 -0.2213 179.7205 0.0216 -179.9866 -179.9815 0.0103 0.2231 -179.7191 -179.8042 0.2536 -0.0082 179.9874 180.0003 -0.0041 -0.0243 179.9738 179.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.68989999999974 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0.01670 0.05680 -0.28418 0.24223 0.04584 -0.26855 -0.22860 0.25496 0.47026 -0.44990 0.09703 -0.16412 0.08964 -0.01477 -0.21781 0.11505 0.12815 0.10537 -0.24963 0.48935 0.10749 0.26223 -0.13713 -0.20186 -0.15135 0.03899 0.23998 0.03514 -0.05669 -0.66741 -0.00374 0.51284 -0.72338 0.28689 -0.06503 0.17831 0.39748 -0.36368 -0.45695 -0.68245 -0.08314 0.69592 0.28477 -0.45752 -0.41777 -0.13172 -0.14141 0.10677 0.69049 -0.08433 0.36325 0.06645 -0.70729 -0.42289 0.00234 -0.05870 -0.33952 0.62974 0.27005 0.21603 -0.07440 -0.58615 0.68531 0.02758 -0.60069 -0.44167 -0.16488 0.62493 0.89181 -0.05136 0.52672 -0.47994 0.62828 -0.59069 -0.10313 -0.07471 0.58610 -0.66464 0.02086 -0.03030 0.66130 0.13338 0.06659 -0.00159 -0.39707 -0.04375 1.17627 -0.76554 1.41064 -0.82046 -0.06091 0.03619 0.35678 0.92651 -0.40565 1.21125 -1.50431 0.09178 0.49887 -0.15758 1.05763 0.90061 1.32277 0.25365 -0.75684 0.05794 -0.36851 0.36591 0.50732 -0.38296 -0.18866 -0.40248 -0.38421 -0.00374 0.19000 0.02850 0.23221 0.31677 -0.99301 -0.05699 0.09637 -0.15369 -0.21802 0.41264 -0.29877 0.24774 0.00780 -0.25145 0.41438 0.38854 -0.18749 0.55449 0.01476 0.25283 -0.02705 0.15556 0.34920 -0.15308 1.26156 -0.27743 -0.44177 -0.33537 -1.60891 0.30537 0.03364 0.78890 0.17896 0.05248 -1.24058 0.20575 0.08458 0.00749 -0.05510 0.11591 -0.01811 -0.03789 -0.11754 -0.45038 0.54314 -0.19136 -2.52915 -1.68648 -0.42948 -0.27722 -0.04496 -0.35493 -1.03955 -0.67810 -0.82378 -1.90299 0.05794 -0.05126 -0.20779 -0.17494 -0.00242 0.00024 -0.00696 -0.04656 -0.09203 -0.04607 0.00660 0.08153 -0.02201 -0.00208 -0.02117 -0.00432 -0.01256 0.02213 0.03114 0.00631 0.00372 -0.03212 0.00514 0.00009 0.00240 0.00005 0.00165 0.00997 -0.00041 -0.04319 -0.08262 -0.00528 0.00186 -0.00971 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 -4.4676 -5.8558 3.1746 8.0205 -188.1783 -169.0075 -167.9634 -39.4554 22.4294 1.9125 -13.1286 6.0423 7.0864 -39.4554 22.4294 1.9125 71.2683 -98.3131 62.9078 39.1869 -253.9589 176.4164 7.2386 -19.0057 47.5164 6.1745 -41389.0110 -2215.3146 -703.4502 -1724.1549 1315.7856 -288.2271 316.6251 219.0595 333.2564 -7055.9356 -6984.8037 -464.3220 203.7199 225.8853 -6.1566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.68989999999974 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,25,24,15,26,21,20,19,18,23,22,1,5,4,3,2/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:55ClO1O1NN2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s4s13;s14;s16;s4;s5s18;s1s18;s19;s2s20;s3s21s22;s21;s24;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s17;s17;s17;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4858752 0.0334575 0.0313776 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= 279 281 282 283 284 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118973 LenC2= 15026 LenP2D= 45395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 278 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1535.50554095345 -1535.04881977057 0.456721182880 -1535.46138375194 -0.412563981365 -1534.31817099887 1.143212753067 -1536.00302765904 -1.684856660171 -1536.00529196423 -0.002264305194 -1536.08086587333 -0.075573909097 -1536.08935013451 -0.008484261179 -1536.09179851794 -0.002448383431 -1536.09219000804 -0.000391490100 -1536.09221369971 -0.000023691667 -1536.09233573628 -0.000122036578 -1536.09233650510 -0.000000768818 -1536.09233147164 0.000005033465 -1536.09234006104 -0.000008589404 -1536.09234135497 -0.000001293925 -1536.09234139496 -0.000000039991 -1536.09234139624 -0.000000001280 -1536.09234139638 -0.000000000140 -1536.09234139638 -0.000000000007 -1536.09234140 20 1.530425975860e+03 -7.975762684839e+03 2.719717388061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. -1.75768278e+00 -2.30386089e+00 1.24897998e+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 17 8 8 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 -0.031446457 0.050513758 -0.004286334 0.034207034 0.084335470 -0.015408126 0.061807902 -0.000412987 -0.056188249 -0.005730856 0.008382840 0.001353039 -0.013049971 0.001380628 -0.000987652 -0.000008228 0.006485872 -0.001965344 0.000054198 -0.006066965 0.001800927 -0.000060540 -0.006491302 0.001929820 0.000225781 0.005701455 -0.001786578 -0.000072806 0.006528594 -0.001971712 0.000692834 -0.003797687 0.001409823 -0.000200649 -0.006299616 0.001870945 0.003888744 0.001938165 -0.001656795 -0.001265790 0.005956924 -0.001832153 -0.000649200 -0.004325779 0.000702277 -0.001094706 -0.000638922 0.000077584 -0.005816545 0.002114764 -0.000790549 0.003609161 -0.027880605 0.005103034 -0.008009484 0.004611349 0.002288039 0.025514580 -0.017604343 -0.003144910 0.003549331 0.003182798 -0.002552623 -0.018932148 -0.084401984 0.012546798 -0.061979543 0.001763004 0.054936110 0.009385881 0.001822789 -0.006591503 0.003273095 -0.009269634 0.005274725 -0.004488426 -0.004544514 0.004665137 0.000073759 -0.000625311 -0.001937706 -0.000015522 0.000612251 0.001970922 0.000046011 0.000463941 0.001884019 0.000126821 -0.000727828 -0.001773404 0.000007105 0.000604453 0.001955368 0.000093020 -0.000646896 -0.001929169 0.000111245 -0.000426133 -0.001829267 0.000021711 0.000704262 0.001822804 0.000076475 -0.000679896 -0.001965459 -0.000011445 0.000585010 0.002013653 0.000040999 -0.000041056 0.001445197 0.000145120 -0.000989201 -0.001039961 0.000048547 -0.000594330 -0.001982197 -0.000040778 0.000673702 0.001963261 0.000760238 0.000808260 -0.001443360 0.000495077 0.001342652 0.001693831 0.000038723 -0.000818894 -0.002119474 -0.000047318 0.000561863 0.002212133 -0.000808477 -0.002906168 0.007733013 -0.001420184 -0.005282175 -0.004515449 0.000904850 -0.000376976 -0.001146668 0.000833899 0.000389927 0.001207846 0.008691403 -0.000973330 0.000207051 -0.006372627 0.002950124 -0.001111118 0.000689222 -0.005336628 -0.004317708 0.000438767 -0.001901456 0.006608809 -0.000761025 0.000937368 -0.000715853 0.001301909 -0.002605489 0.001489688 0.001129284 0.001313880 -0.001176532 0.084401984 0.014953816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1536.12246399300 -1536.12247373088 -0.000009737882 -1536.12247353368 0.000000197198 -1536.12247376891 -0.000000235227 -1536.12247376647 0.000000002441 -1536.12247378046 -0.000000013992 -1536.12247378162 -0.000000001162 -1536.12247378168 -0.000000000057 -1536.12247378177 -0.000000000092 -1536.12247378 9 1.529331865897e+03 -7.914905207356e+03 2.689892154667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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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1.529331865897D+03 PT9971.500S 2018-03-28T23:12:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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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 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 0.74381 1.22405 0.97449 1.00920 1.09095 0.91613 1.79694 1.78991 1.80242 0.22698 0.22783 0.22746 0.85835 0.76653 0.91819 0.77001 0.64885 0.95334 1.13246 0.85918 0.97844 0.83954 1.27259 1.13608 0.99137 0.36546 0.21926 0.33330 1.13248 0.85915 0.98084 0.84187 1.03420 1.31212 1.04802 0.24806 0.38620 0.25626 1.15912 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 0.74384 1.22401 0.97488 1.00963 1.09288 0.91892 1.79699 1.78938 1.80090 0.22739 0.22841 0.22797 0.85399 0.75259 0.89423 0.81330 0.70400 0.94445 1.13258 0.85907 0.98284 0.86731 1.29712 1.08116 0.96985 0.38365 0.25542 0.33664 1.13258 0.85906 0.98470 0.86462 1.06746 1.31617 0.96526 0.20361 0.39996 0.33704 1.15914 0.83110 0.82276 0.74885 0.95430 1.02951 1.12217 0.07007 0.24097 0.42283 1.15968 0.83039 0.87695 0.76469 1.16089 0.92446 0.85935 0.31040 -0.05159 0.26909 1.17431 0.81421 0.72332 0.61991 0.85919 0.88189 0.91026 0.05044 0.15077 0.20244 1.17431 0.81421 0.72321 0.62099 0.85790 0.88265 0.91155 0.04876 0.14949 0.20160 1.17431 0.81421 0.72345 0.61936 0.85876 0.88216 0.91038 0.04924 0.15046 0.20197 1.17431 0.81421 0.72321 0.62194 0.85830 0.88203 0.91195 0.04887 0.14848 0.19949 1.17431 0.81421 0.72352 0.61887 0.85926 0.88179 0.90985 0.04926 0.15122 0.20036 1.17430 0.81422 0.72275 0.62351 0.85350 0.88522 0.91651 0.04221 0.14334 0.19166 1.17431 0.81422 0.72383 0.61801 0.85928 0.88194 0.90990 0.04676 0.14965 0.19456 1.17428 0.81420 0.72111 0.64222 0.85987 0.88372 0.91959 0.07524 0.15565 0.20733 1.17432 0.81423 0.72485 0.61195 0.85866 0.88112 0.90934 0.03975 0.14686 0.19257 1.17431 0.81422 0.73295 0.63249 0.78170 0.89638 0.95663 0.04062 0.12046 0.21812 1.17431 0.81428 0.72446 0.60710 0.85284 0.88370 0.91215 0.04899 0.14739 0.19130 1.17426 0.81436 0.72495 0.68422 0.88529 0.89978 0.91348 0.17134 0.20024 0.22850 1.17437 0.81389 0.76689 0.27432 0.85732 0.91766 0.80062 -0.05793 -0.27429 0.12966 1.17435 0.81372 0.75913 0.47005 0.92796 0.86632 0.78115 0.08189 0.02945 0.19822 1.17439 0.81391 0.72579 0.76792 0.85845 0.81115 0.89359 0.22646 0.02470 0.26747 1.17432 0.81380 0.75577 0.44680 0.91628 0.91035 0.79616 -0.33260 -0.08112 0.19741 1.17452 0.81380 0.78107 0.33805 0.89880 0.85621 0.75085 0.00151 0.08490 0.17310 1.17461 0.81365 0.79002 0.42577 0.86651 0.90310 0.70062 0.07667 0.24284 0.18015 1.17442 0.81400 0.76131 0.54996 0.97507 0.89843 0.72484 0.19235 0.01368 0.17881 1.17439 0.81415 0.75769 0.51848 0.91865 0.92681 0.76929 -0.02141 0.08884 0.22413 1.17444 0.81414 0.77269 0.49583 0.92408 0.89956 0.75209 0.15360 0.16381 0.20599 0.51385 0.29205 0.51384 0.29201 0.51368 0.29083 0.51368 0.29083 0.51381 0.29222 0.51380 0.29218 0.51366 0.29176 0.51365 0.29148 0.51379 0.29406 0.51377 0.29411 0.51310 0.28763 0.51311 0.28766 0.51363 0.29652 0.51364 0.29661 0.51260 0.27416 0.51257 0.27227 0.51354 0.29884 0.51353 0.29882 0.51146 0.24310 0.51140 0.24237 0.51416 0.29085 0.51417 0.29082 0.47311 0.15614 0.51138 0.27301 0.51095 0.27946 0.51094 0.27948 0.50758 0.19323 0.51163 0.24316 0.51535 0.22796 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 Cl O O 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 0.002252 -0.165636 -0.130464 -0.401696 -0.104309 -0.386753 -0.384651 -0.384301 -0.382802 -0.382653 -0.367220 -0.372462 -0.453193 -0.353646 -0.367890 -0.356516 -0.696428 0.597494 -0.102234 -0.563822 0.402822 0.127187 -0.173938 -0.282886 -0.171019 -0.356235 0.194097 0.194152 0.195494 0.195494 0.193964 0.194020 0.194576 0.194870 0.192151 0.192113 0.199270 0.199231 0.189856 0.189756 0.213239 0.215152 0.187621 0.187642 0.245438 0.246233 0.194988 0.195015 0.370753 0.215606 0.209590 0.209585 0.299188 0.245217 0.256686 0.00000 -2.29080035e+00 -2.86228452e+00 9.01868493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8226 -7.2752 2.2923 9.5962 -208.9046 -168.6921 -164.2376 -49.5408 16.1620 2.2279 -28.2932 11.9194 16.3738 -49.5408 16.1620 2.2279 -222.0173 -136.3808 44.5175 24.4125 -330.2238 117.1409 31.3951 -20.5307 49.2777 4.8495 -44718.2005 -2414.9423 -502.7043 -2534.3579 879.8196 -672.1045 350.9873 76.6170 375.6753 -7426.4096 -6877.4225 -498.8972 226.7786 234.0408 -73.4986 0 -1536.1224738 7.434E-9 1.08E-5 -21.0352751,8.8617514,12.1735237,-36.8324054,12.0160648,1.6563542 C01 [X(C21H29Cl1N2O2)] -2.2908003 -2.8622845 0.9018685 @ 0.000001737 0.000011282 -0.000012281 -0.000015139 -0.000033503 -0.000019254 -0.000029565 0.000009366 0.000002311 -0.000027966 0.000021039 -0.000051302 0.000012827 -0.000012447 0.000001710 -0.000000731 -0.000000754 0.000000875 0.000001445 -0.000000179 -0.000000777 -0.000000179 0.000002036 -0.000000703 -0.000000653 0.000002613 0.000000899 -0.000001113 0.000000381 0.000000375 -0.000004173 -0.000005822 -0.000000436 0.000000098 0.000002482 -0.000000181 0.000013085 -0.000000135 -0.000003787 -0.000000620 0.000002022 0.000001403 -0.000017575 -0.000005858 -0.000000251 -0.000001087 0.000003487 0.000001412 -0.000001280 0.000003394 -0.000000093 0.000022780 -0.000022188 0.000015339 0.000017898 0.000009322 0.000011750 -0.000001228 0.000002659 -0.000024105 -0.000040406 0.000010337 -0.000009385 0.000015700 0.000027952 0.000025569 0.000035907 -0.000049782 -0.000007949 0.000014321 0.000009083 -0.000001740 -0.000002790 -0.000006524 0.000008256 0.000006899 -0.000005236 0.000012897 -0.000000598 0.000000981 0.000003687 -0.000000109 0.000003721 0.000001276 0.000000299 0.000001458 -0.000002930 0.000000840 -0.000002991 -0.000002614 0.000000142 0.000002419 -0.000001776 0.000000723 -0.000002155 -0.000001288 -0.000000348 -0.000001334 0.000002614 -0.000000774 0.000003274 0.000000879 -0.000000468 0.000002128 0.000004359 0.000000130 0.000004240 0.000002233 0.000000460 0.000001200 -0.000003379 0.000000519 -0.000004246 -0.000003689 0.000000784 -0.000001077 -0.000000648 0.000000195 0.000003952 -0.000000775 0.000000371 0.000001383 0.000001329 -0.000002294 0.000002657 0.000000078 -0.000000417 0.000002532 0.000004450 0.000000100 0.000004894 0.000003253 0.000001896 0.000000181 0.000002516 0.000000291 0.000001811 -0.000000248 -0.000000078 -0.000001127 0.000000321 0.000000307 0.000004397 -0.000000330 0.000001461 -0.000010842 0.000017493 -0.000001355 0.000005370 0.000000752 0.000000012 0.000001847 0.000004542 0.000001327 0.000005199 0.000004864 0.000000351 -0.000003750 0.000002961 -0.000002700 -0.000001944 -0.000003945 0.000000740 0.000000797 0.000013462 347.68989999999974 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,25,24,15,26,21,20,19,18,23,22,1,5,4,3,2/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:55ClO1O1NN2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s4s13;s14;s16;s4;s5s18;s1s18;s19;s2s20;s3s21s22;s21;s24;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s17;s17;s17;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000285490 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H29ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.68989999999974 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,25,24,15,26,21,20,19,18,23,22,1,5,4,3,2/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:55ClO1O1NN2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s4s13;s14;s16;s4;s5s18;s1s18;s19;s2s20;s3s21s22;s21;s24;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s17;s17;s17;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10071.inp" -scrdir="/scratch/" chk=000285490-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 000285490 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000047 0.066911 0.022595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.497742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2159.5587567854 326 752 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H29ClN2O2 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 0 347.68989999999974 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,25,24,15,26,21,20,19,18,23,22,1,5,4,3,2/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:55ClO1O1NN2CCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s4s13;s14;s16;s4;s5s18;s1s18;s19;s2s20;s3s21s22;s21;s24;s5s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s4;s17;s17;s17;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4858752 0.0334575 0.0313776 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118973 LenC2= 15026 LenP2D= 45395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1535.52743878771 -1534.27275747435 1.254681313363 -1535.56594389722 -1.293186422874 -1536.08599027027 -0.520046373046 -1536.09324414982 -0.007253879551 -1536.11720234246 -0.023958192644 -1536.11862216877 -0.001419826314 -1536.12149091056 -0.002868741788 -1536.12183525594 -0.000344345380 -1536.12191488212 -0.000079626179 -1536.12192381184 -0.000008929716 -1536.12248591694 -0.000562105107 -1536.12248909906 -0.000003182114 -1536.12248741039 0.000001688666 -1536.12248968827 -0.000002277880 -1536.12248997536 -0.000000287089 -1536.12249000395 -0.000000028588 -1536.12249000766 -0.000000003707 -1536.12249000777 -0.000000000111 -1536.12249000786 -0.000000000092 -1536.12249000781 0.000000000050 -1536.12249001 21 1.529331910495e+03 -7.914905350031e+03 2.689892192743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 939523216 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= 520000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 1.39D+03 2.76D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 9.94D+02 5.62D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.44D+00 1.82D-01. 162 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.37D-03 7.90D-03. 90 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 6.21D-07 5.36D-05. 18 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 6.36D-11 8.66D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.10D-14 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 767 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.766 -0.200 299.276 -2.277 0.463 150.133 730.782 -118.175 665.015 -9.077 4.029 259.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6205.400S 2018-03-28T23:38:26.000+02:00 -100.70447 -18.78097 -18.74791 -14.05272 -14.04413 -10.01021 -9.99765 -9.99557 -9.98889 -9.97882 -9.96912 -9.95885 -9.95674 -9.95199 -9.95061 -9.91510 -9.90554 -9.89850 -9.89349 -9.89073 -9.88841 -9.88730 -9.88710 -9.88586 -9.88514 -9.87893 -9.18331 -7.00937 -6.99533 -6.99472 -0.97818 -0.93683 -0.92305 -0.88649 -0.79597 -0.77481 -0.76304 -0.74227 -0.72900 -0.71448 -0.69788 -0.68848 -0.66865 -0.64627 -0.62286 -0.60663 -0.59768 -0.59266 -0.56099 -0.54773 -0.53424 -0.52108 -0.51359 -0.51198 -0.50825 -0.49364 -0.48611 -0.45916 -0.45139 -0.45103 -0.43147 -0.42581 -0.42366 -0.41534 -0.40028 -0.39852 -0.39126 -0.38535 -0.38053 -0.37783 -0.37757 -0.37660 -0.37108 -0.36375 -0.35894 -0.35485 -0.34993 -0.34461 -0.33656 -0.33303 -0.32708 -0.31567 -0.31290 -0.30538 -0.29755 -0.29453 -0.29335 -0.29202 -0.28506 -0.28386 -0.28215 -0.27752 -0.27534 -0.27176 -0.26791 -0.26680 -0.25919 -0.25543 -0.23289 -0.19908 -0.19817 -0.14840 -0.10965 -0.06576 -0.02516 -0.02274 0.02369 0.05908 0.06917 0.07689 0.08195 0.08495 0.08928 0.09319 0.09511 0.10057 0.10290 0.10608 0.11083 0.11597 0.11668 0.12654 0.13674 0.13877 0.14122 0.14232 0.14447 0.15333 0.15615 0.15832 0.16128 0.16536 0.16931 0.17310 0.17646 0.17874 0.17938 0.17999 0.18577 0.18908 0.18959 0.19150 0.19708 0.19741 0.20234 0.20382 0.21056 0.21819 0.22369 0.22446 0.22824 0.22944 0.23486 0.23710 0.24245 0.24332 0.24673 0.25299 0.25952 0.26927 0.27329 0.27500 0.27649 0.27916 0.28504 0.29040 0.29420 0.29819 0.30279 0.30330 0.30726 0.30739 0.31308 0.31436 0.32087 0.32140 0.33295 0.33339 0.33528 0.33752 0.33982 0.35222 0.35682 0.35729 0.36142 0.37575 0.37966 0.38141 0.38571 0.39148 0.40140 0.40298 0.41124 0.41659 0.41981 0.42392 0.42602 0.43167 0.44234 0.45203 0.45855 0.46137 0.47131 0.47955 0.48962 0.49517 0.50001 0.50072 0.50338 0.51071 0.51916 0.52677 0.53306 0.53844 0.55040 0.55218 0.55651 0.55798 0.56345 0.58480 0.59174 0.60956 0.62401 0.63120 0.64688 0.67475 0.67840 0.70972 0.71479 0.72154 0.73576 0.73704 0.75162 0.78140 0.80583 0.82313 0.83378 0.84024 0.84414 0.84994 0.86265 0.87485 0.88105 0.90479 0.91601 0.93188 0.93921 0.94266 0.95801 0.95974 0.96015 0.98261 0.98445 0.98915 0.99291 0.99854 1.01912 1.01930 1.03452 1.04410 1.05186 1.05515 1.07377 1.08480 1.08881 1.08924 1.09999 1.10005 1.10187 1.11676 1.12206 1.13138 1.13902 1.15220 1.16086 1.16849 1.17207 1.17410 1.17494 1.17992 1.18583 1.20519 1.21404 1.23258 1.25605 1.32132 1.32338 1.35573 1.38537 1.42514 1.45422 1.48155 1.51580 1.56519 1.67240 1.72832 5.88572 5.91603 5.98007 8.86545 22.22647 22.42566 22.47655 22.50855 22.51680 22.55079 22.56042 22.56846 22.57942 22.60145 22.61668 22.62358 22.63932 22.64355 22.65820 22.67025 22.68088 22.68793 22.69149 22.69895 22.73889 31.48782 31.53030 41.52546 41.56366 217.77284 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 Cl O O 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 0.002258 -0.165631 -0.130461 -0.401657 -0.104363 -0.386788 -0.384685 -0.384330 -0.382841 -0.382686 -0.367255 -0.372490 -0.453174 -0.353661 -0.367973 -0.356498 -0.696445 0.597565 -0.102193 -0.564040 0.402810 0.127157 -0.173893 -0.282783 -0.171047 -0.356186 0.194117 0.194166 0.195514 0.195508 0.193983 0.194032 0.194598 0.194886 0.192170 0.192124 0.199292 0.199248 0.189866 0.189774 0.213247 0.215155 0.187634 0.187651 0.245454 0.246263 0.194986 0.195013 0.370736 0.215606 0.209591 0.209587 0.299172 0.245233 0.256687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N C C C C C C C C C C C C C C C C C C C C C 0.002258 -0.165631 -0.130461 -0.030921 -0.104363 0.001495 0.006337 0.003684 0.006643 0.001608 0.031285 0.007150 -0.024772 0.021624 0.123744 0.033501 -0.061662 0.597565 -0.102193 -0.564040 0.402810 0.127157 -0.173893 0.016389 0.074186 -0.099499 0.00000 -2.33167276e+00 2.96911285e+00 4.64890977e-02 3.87765613e+02 -2.00293704e-01 2.99276052e+02 -2.27657101e+00 4.63181594e-01 1.50132764e+02 -0.0021 0.0005 0.0012 0.7553 2.8524 9.4474 10.5584 14.9840 23.3130 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 9.5966 14.9206 23.2521 42.2610 44.8082 51.1537 59.9538 71.0102 73.9656 91.9926 93.9225 99.9568 105.1982 117.4274 128.8893 138.8055 149.6939 157.7193 158.6774 160.6653 209.1984 213.0929 225.7274 231.9529 246.0980 277.5229 290.8130 301.7296 319.8886 360.7344 379.0194 389.6307 410.5523 417.8793 451.9943 455.3241 478.8655 501.2383 509.8888 554.2493 616.3743 648.7581 649.5598 716.1628 722.7426 724.2483 728.6550 739.5472 757.9861 760.2520 783.8503 787.1481 794.6998 813.3421 837.8412 876.7408 887.3039 889.3560 890.9738 942.9547 960.4620 963.3362 978.2151 990.0344 992.8169 1005.7127 1007.4462 1031.8737 1032.1073 1039.8295 1054.4128 1059.2942 1074.5911 1078.5930 1081.4618 1082.8645 1089.6608 1099.9925 1125.2481 1152.3039 1165.7981 1183.4049 1204.8627 1205.8189 1207.6798 1232.3109 1233.9865 1241.5256 1257.4356 1262.2007 1276.3694 1277.2642 1281.0569 1286.2746 1286.4183 1293.2196 1295.3283 1301.8744 1302.4086 1304.1496 1317.3439 1333.2660 1337.8906 1350.2822 1354.7376 1357.1484 1359.6788 1366.0225 1389.0348 1427.2335 1433.8460 1461.1185 1461.1959 1464.0132 1464.4804 1466.5900 1468.7466 1472.7889 1476.5090 1477.2868 1481.7935 1485.9880 1489.3168 1490.8408 1525.0697 1532.4433 1561.5339 1572.6171 1602.1369 1610.3699 2949.9007 2950.1919 2951.7454 2952.8000 2955.0589 2958.4995 2961.2545 2964.6015 2968.9911 2970.6193 2971.9724 2983.0510 2986.3186 2990.9573 2996.9054 2997.9351 3004.1743 3011.8947 3021.0913 3030.2559 3038.4949 3044.5871 3060.6318 3068.3423 3070.7514 3145.8968 3159.0943 3180.7557 3308.0072 6.7260 5.1768 5.0621 4.8475 4.5268 1.5711 8.7700 1.9056 3.0584 4.1065 3.2367 1.6990 5.8248 2.7498 1.8440 2.6219 2.6684 2.6503 3.4786 2.1113 4.6020 10.5503 1.1329 3.6478 5.5245 7.1574 10.2647 5.5212 4.2171 9.7185 5.6204 3.9284 5.5548 6.0076 3.5015 4.4356 3.8460 3.1301 6.0487 6.3594 8.2153 5.0542 6.7134 8.2116 1.0585 1.0655 1.0781 1.0997 3.6662 1.3499 1.1500 11.0556 1.1870 1.3790 1.2171 5.0530 1.9191 1.3329 5.0061 1.2118 9.2701 1.4253 5.6410 4.3712 1.1684 5.1019 1.3983 3.0267 1.1968 3.3718 2.9177 2.4531 2.6432 2.3581 2.1746 2.1754 2.5066 2.4631 3.2390 1.5148 2.9713 1.8310 1.5051 1.5344 1.6403 1.3821 1.5016 2.7166 1.2850 1.3500 2.7845 1.1931 1.0465 1.2022 1.1880 1.1123 1.0907 1.1190 1.1051 1.8170 1.6721 2.5903 1.9556 1.5193 1.6925 1.6228 1.6140 1.5562 1.2173 2.4935 2.4982 1.0732 1.0727 1.0680 1.0719 1.0671 1.0791 1.0799 1.0425 1.0808 1.0858 1.0913 1.0947 1.0986 2.1014 4.9679 6.9081 6.5225 11.1276 10.4529 1.0585 1.0585 1.0590 1.0590 1.0594 1.0593 1.0591 1.0589 1.0587 1.0585 1.0366 1.0961 1.0971 1.0985 1.0990 1.0600 1.1016 1.1033 1.1045 1.1049 1.1049 1.1046 1.1050 1.1007 1.0992 1.0891 1.0917 1.0999 1.0758 0.0004 0.0007 0.0016 0.0051 0.0054 0.0024 0.0186 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