Gaussian 09 GINC-KIMIK2026 CBGUSER 000290852 EM64L-G09RevD.01 11-Apr-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 374.2384999999997 0 1 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20398.inp" -scrdir="/scratch/" chk=000290852.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 000290852 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 28 29 29 29 8 15 13 14 15 25 29 25 14 16 38 9 11 30 10 31 32 13 14 33 12 34 35 13 36 37 17 18 19 20 21 22 25 23 39 26 41 27 42 24 40 24 43 44 28 45 28 46 47 48 49 50 1.4665 1.382 1.205 1.2156 1.2109 1.3745 1.4557 1.2222 1.4146 1.4195 1.0481 1.5334 1.5316 1.1166 1.534 1.1123 1.1114 1.5423 1.5264 1.1245 1.5286 1.109 1.1113 1.5059 1.1198 1.1084 1.4792 1.4224 1.413 1.4053 1.4029 1.411 1.469 1.3878 1.0969 1.3955 1.0929 1.3974 1.0979 1.3876 1.0954 1.4054 1.092 1.0877 1.4004 1.0889 1.3985 1.0891 1.0901 1.095 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 25 14 14 16 1 1 1 9 9 11 8 8 8 10 10 31 9 9 9 13 13 14 8 8 8 12 12 34 11 11 11 13 13 36 2 2 10 3 3 7 1 1 4 7 7 18 15 15 20 16 16 22 16 16 23 17 17 26 17 17 27 18 18 24 19 19 24 22 22 23 5 5 6 20 20 28 21 21 28 26 26 27 5 5 5 48 48 49 1 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 15 29 16 38 38 9 11 30 11 30 30 10 31 32 31 32 32 13 14 33 14 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 12 12 7 10 10 4 17 17 18 19 19 20 21 21 22 25 25 23 39 39 26 41 41 27 42 42 24 40 40 24 43 43 23 44 44 6 18 18 28 45 45 28 46 46 27 47 47 48 49 50 49 50 50 118.2985 116.1482 126.3714 117.6996 115.7767 108.4704 104.0616 107.8339 113.9937 110.4543 111.6154 113.6074 109.2185 108.8747 110.8147 108.9898 104.9593 108.9637 112.7014 109.1004 109.9787 107.4894 108.4687 112.9093 109.1288 109.1242 110.2125 109.0665 106.1714 111.4027 109.9193 110.8606 107.9827 110.5044 105.9867 120.3797 124.4989 115.1143 122.6139 124.1368 113.217 120.7729 110.1025 129.1223 119.0883 121.6069 119.2986 118.181 121.3541 120.4636 119.1027 121.4634 119.4334 120.2189 119.7324 120.0485 119.6083 119.6501 120.7413 119.519 119.9357 120.5442 121.0407 118.6087 120.3506 120.8126 119.6323 119.555 119.5265 120.4525 120.0211 120.3597 111.8489 127.7913 120.0004 119.9542 120.0453 120.0995 119.717 120.1835 120.308 119.7806 119.9113 102.2632 109.5566 109.5452 112.2251 112.1519 110.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 29 29 25 25 25 16 16 38 38 14 14 38 38 1 1 1 11 11 11 30 30 30 1 1 1 9 9 9 30 30 30 8 8 8 31 31 31 32 32 32 9 9 14 14 33 33 9 9 13 13 33 33 8 8 8 34 34 34 35 35 35 11 11 36 36 37 37 1 1 4 4 7 7 19 19 7 7 18 18 15 15 21 21 15 15 20 20 16 16 25 25 16 16 22 22 16 16 39 39 17 17 41 41 17 17 42 42 18 18 40 40 19 19 43 43 20 20 45 45 21 21 46 46 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 8 8 8 15 15 25 25 29 29 29 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 9 11 30 4 17 6 18 48 49 50 3 10 3 10 18 19 18 19 10 31 32 10 31 32 10 31 32 12 34 35 12 34 35 12 34 35 13 14 33 13 14 33 13 14 33 2 12 2 12 2 12 3 7 3 7 3 7 13 36 37 13 36 37 13 36 37 2 10 2 10 2 10 20 21 20 21 22 25 22 25 23 39 23 39 26 41 26 41 27 42 27 42 24 40 24 40 5 6 5 6 24 43 24 43 28 45 28 45 28 46 28 46 23 44 23 44 22 44 22 44 27 47 27 47 26 47 26 47 87.714 -150.5756 -31.9227 2.9148 -177.5927 0.5698 -179.5343 179.3008 -61.4906 60.1816 -1.5893 -179.5995 -176.8941 5.0957 -169.6101 11.3018 5.7736 -173.3145 65.8712 -58.3953 -172.4797 -49.5368 -173.8033 72.1124 -176.1463 59.5872 -54.4972 -70.1983 166.8734 51.2612 47.7695 -75.1588 169.229 173.7714 50.8431 -64.7691 50.7983 -71.5706 167.8814 174.1971 51.8283 -68.7197 -70.7868 166.8444 46.2964 124.4241 -54.6534 -111.5803 69.3423 6.3218 -172.7557 116.9974 -65.0275 -4.799 173.1761 -122.0931 55.882 -49.3184 70.3336 -172.8213 73.0047 -167.3433 -50.4981 -170.8105 -51.1585 65.6867 -124.5344 54.4999 114.672 -66.2937 -0.8292 178.2051 -165.591 14.8155 13.8468 -165.7466 -179.0934 1.177 0.016 -179.7135 178.9968 -0.8761 -0.0894 -179.9623 -179.9712 -0.1365 -0.374 179.4607 179.9189 0.3008 0.3347 -179.2834 0.0686 -179.8925 179.8037 -0.1574 175.2842 -4.8295 -4.4445 175.4419 0.0801 -179.7755 179.9525 0.097 0.1517 -179.944 -179.6811 0.2231 -0.0738 -179.9769 179.5419 -0.3612 -0.0794 179.9049 179.881 -0.1348 0.0046 -179.9798 179.8602 -0.1242 0.1071 -179.9885 -179.797 0.1074 -0.1466 179.9491 179.756 -0.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 20317 LenP2D= 62637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.41D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00441 0.00534 0.00576 0.00658 0.00931 0.00938 0.00967 0.01078 0.01366 0.01464 0.01560 0.01656 0.01733 0.01750 0.01824 0.02013 0.02028 0.02039 0.02049 0.02070 0.02083 0.02093 0.02095 0.02105 0.02108 0.02113 0.02122 0.02126 0.02139 0.02171 0.02189 0.02643 0.03214 0.03643 0.04071 0.04399 0.04578 0.04900 0.05073 0.05421 0.05637 0.05785 0.06039 0.06279 0.06848 0.07303 0.08259 0.08348 0.08414 0.08743 0.09107 0.10152 0.10654 0.10950 0.13540 0.15236 0.15341 0.15942 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16021 0.16032 0.16290 0.16448 0.18271 0.21964 0.21999 0.22003 0.22368 0.22549 0.23205 0.23499 0.23938 0.24492 0.24833 0.24922 0.24984 0.24998 0.25011 0.25124 0.25133 0.25624 0.26174 0.26518 0.27886 0.28521 0.28695 0.29260 0.29717 0.30826 0.31168 0.31577 0.31872 0.32125 0.32413 0.32448 0.32668 0.32686 0.32873 0.33948 0.34082 0.34190 0.34220 0.34243 0.34291 0.34484 0.34587 0.34802 0.34911 0.34937 0.35078 0.35139 0.35635 0.35910 0.37499 0.38103 0.39486 0.41076 0.41421 0.41724 0.42324 0.42900 0.43724 0.44509 0.45129 0.45554 0.45860 0.46394 0.46483 0.46708 0.48138 0.49638 0.73206 0.80192 0.94471 0.98024 1.00919 RFO step: Lambda=-5.13137734D-07. 1 2 3 0.00154650 0.00000181 0.00000000 0.00000081 0.00000007 0.00000007 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 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 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 2.83209 2.65099 2.37665 2.39439 2.37602 2.62212 2.80292 2.40715 2.63232 2.66872 1.96466 2.91035 2.90050 2.08923 2.95575 2.08798 2.09332 2.91286 2.93039 2.09337 2.93877 2.09378 2.08711 2.87190 2.09093 2.08384 2.81635 2.72622 2.68861 2.68294 2.68298 2.68683 2.79758 2.65840 2.06153 2.66346 2.06945 2.66573 2.06666 2.65361 2.06531 2.67779 2.07073 2.06815 2.67584 2.06993 2.67434 2.06991 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2.09563 2.09904 2.08926 2.09488 2.09568 2.09338 2.09412 1.82497 1.92380 1.92265 1.94215 1.94218 1.90707 1.57100 -2.58383 -0.49725 0.02439 -3.13026 0.00803 -3.13334 3.13616 -1.05807 1.04776 -0.01084 -3.10982 -3.12270 0.06151 -3.06761 0.08169 0.04558 -3.08831 1.14994 -1.03304 -3.05055 -0.91167 -3.09466 1.17101 -3.08516 1.01504 -1.00248 -1.18558 2.98131 0.95062 0.90490 -1.21140 3.04110 3.05733 0.94103 -1.08966 0.88083 -1.29172 2.91791 3.05024 0.87770 -1.19586 -1.19559 2.91506 0.84150 2.20070 -0.89960 -1.88063 1.30225 0.14962 -2.95068 2.05795 -1.12557 -0.10825 2.99141 -2.13868 0.96099 -0.88873 1.16992 -3.01714 1.20872 -3.01581 -0.91969 -3.02158 -0.96293 1.13319 -2.18900 0.91019 2.01410 -1.16990 -0.03995 3.05924 -3.02429 0.12108 0.10382 -3.03399 -3.13411 0.01165 0.00005 -3.13737 3.13125 -0.01017 -0.00260 3.13916 3.13503 -0.00409 -0.01027 3.13380 -3.13643 0.01785 0.00902 -3.11989 0.00216 -3.13882 3.13963 -0.00134 3.10394 -0.03741 -0.03347 3.10836 0.00303 -3.13746 -3.13873 0.00396 0.00367 -3.13700 -3.14047 0.00205 -0.00120 -3.13961 3.12753 -0.01088 -0.00178 3.13993 3.13917 -0.00230 -0.00083 3.14064 3.13966 -0.00206 0.00414 -3.14054 -3.13837 0.00013 -0.00538 3.13930 3.13301 -0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000027 0.008582 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.071658e-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 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 28 29 29 29 8 15 13 14 15 25 29 25 14 16 38 9 11 30 10 31 32 13 14 33 12 34 35 13 36 37 17 18 19 20 21 22 25 23 39 26 41 27 42 24 40 24 43 44 28 45 28 46 47 48 49 50 1.4987 1.4028 1.2577 1.2671 1.2573 1.3876 1.4832 1.2738 1.393 1.4122 1.0397 1.5401 1.5349 1.1056 1.5641 1.1049 1.1077 1.5414 1.5507 1.1078 1.5551 1.108 1.1045 1.5197 1.1065 1.1027 1.4904 1.4427 1.4227 1.4198 1.4198 1.4218 1.4804 1.4068 1.0909 1.4094 1.0951 1.4106 1.0936 1.4042 1.0929 1.417 1.0958 1.0944 1.416 1.0954 1.4152 1.0954 1.096 1.0986 1.1026 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 25 14 14 16 1 1 1 9 9 11 8 8 8 10 10 31 9 9 9 13 13 14 8 8 8 12 12 34 11 11 11 13 13 36 2 2 10 3 3 7 1 1 4 7 7 18 15 15 20 16 16 22 16 16 23 17 17 26 17 17 27 18 18 24 19 19 24 22 22 23 5 5 6 20 20 28 21 21 28 26 26 27 5 5 5 48 48 49 1 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 15 29 16 38 38 9 11 30 11 30 30 10 31 32 31 32 32 13 14 33 14 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 12 12 7 10 10 4 17 17 18 19 19 20 21 21 22 25 25 23 39 39 26 41 41 27 42 42 24 40 40 24 43 43 23 44 44 6 18 18 28 45 45 28 46 46 27 47 47 48 49 50 49 50 50 116.846 115.8122 128.97 118.2462 112.7647 109.2916 106.4497 107.4558 112.675 109.2992 111.4848 113.2041 109.8509 107.492 111.2803 108.1167 106.5923 109.9153 113.53 108.3677 110.6004 107.0859 107.0754 112.621 107.8649 109.4393 109.7429 109.777 107.2352 111.3102 109.1106 111.2049 107.0766 109.1531 108.869 120.9649 123.3999 115.5944 124.5623 123.1513 112.2409 122.73 111.7804 125.4823 118.5457 122.441 119.0118 117.9853 121.9269 120.0874 119.4013 120.9305 119.6678 120.1412 118.5166 121.3422 119.9766 118.6618 121.3614 119.6336 119.5114 120.8508 121.0569 118.1343 120.8087 121.1853 118.9193 119.8953 119.203 120.2729 120.524 120.9365 113.4684 125.595 119.9599 119.969 120.0712 120.2662 119.7062 120.0274 120.0734 119.9417 119.9847 104.564 110.2254 110.1604 111.2758 111.2791 109.2669 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 8 8 29 29 25 25 25 16 16 38 38 14 14 38 38 1 1 1 11 11 11 30 30 30 1 1 1 9 9 9 30 30 30 8 8 8 31 31 31 32 32 32 9 9 14 14 33 33 9 9 13 13 33 33 8 8 8 34 34 34 35 35 35 11 11 36 36 37 37 1 1 4 4 7 7 19 19 7 7 18 18 15 15 21 21 15 15 20 20 16 16 25 25 16 16 22 22 16 16 39 39 17 17 41 41 17 17 42 42 18 18 40 40 19 19 43 43 20 20 45 45 21 21 46 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 8 8 8 15 15 25 25 29 29 29 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 9 11 30 4 17 6 18 48 49 50 3 10 3 10 18 19 18 19 10 31 32 10 31 32 10 31 32 12 34 35 12 34 35 12 34 35 13 14 33 13 14 33 13 14 33 2 12 2 12 2 12 3 7 3 7 3 7 13 36 37 13 36 37 13 36 37 2 10 2 10 2 10 20 21 20 21 22 25 22 25 23 39 23 39 26 41 26 41 27 42 27 42 24 40 24 40 5 6 5 6 24 43 24 43 28 45 28 45 28 46 28 46 23 44 23 44 22 44 22 44 27 47 27 47 26 47 26 90.0022 -148.0452 -28.4963 1.522 -179.4119 0.4952 -179.5748 179.6658 -60.6472 60.008 -0.6269 -178.2333 -178.9104 3.4832 -175.7602 4.6809 2.5999 -176.9589 65.9038 -59.1668 -174.7673 -52.221 -177.2916 67.1079 -176.7534 58.176 -57.4245 -67.9489 170.7994 54.4479 51.8324 -69.4193 174.2292 175.1569 53.9053 -62.4462 50.4842 -73.9824 167.1997 174.7798 50.3132 -68.5047 -68.485 167.0485 48.2306 126.1561 -51.5974 -107.7003 74.5462 8.6404 -169.1131 117.8662 -64.4882 -6.2294 171.4163 -122.5766 55.069 -50.9343 67.0187 -172.8785 69.2409 -172.8062 -52.7033 -173.1408 -55.1879 64.915 -125.4902 52.2024 115.336 -66.9714 -2.3639 175.3287 -173.1539 7.0685 5.8813 -173.8962 -179.5678 0.6628 0.0065 -179.7629 179.4073 -0.5882 -0.1496 179.8549 179.6293 -0.2294 -0.5889 179.5524 -179.7128 1.0298 0.5142 -178.7432 0.1194 -179.8436 179.8917 -0.0712 177.8658 -2.2081 -1.903 178.0231 0.1719 -179.7666 -179.8327 0.2287 0.2109 -179.7384 -179.9343 0.1164 -0.0639 -179.8835 179.1833 -0.6362 -0.1006 179.9046 179.8614 -0.1334 -0.046 179.9488 179.892 -0.1133 0.2393 -179.9407 -179.8114 0.0086 -0.3134 179.8667 179.5056 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 374.2384999999997 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726450 0.000000 3.155575 3.578367 0.000000 2.255752 6.516050 5.007697 0.000000 6.474233 8.579432 6.411787 5.694876 0.000000 4.972455 6.538469 4.994818 4.510111 2.254156 0.000000 3.462459 4.570667 2.309197 4.307922 4.238221 2.708050 0.000000 1.466499 4.035231 3.729188 2.708999 6.982920 5.140933 3.892046 0.000000 2.434536 3.451668 3.485775 3.322675 6.185226 4.105862 3.049718 1.533443 0.000000 3.022660 2.389664 2.426905 4.467114 6.325857 4.293851 2.456325 2.566829 1.533993 0.000000 2.363860 3.486603 3.918953 4.069372 8.352970 6.478130 4.816872 1.531593 2.570464 3.009466 0.000000 2.968879 2.403247 3.024541 5.050580 8.467198 6.601777 4.470497 2.550542 2.976111 2.572556 1.528632 0.000000 3.522311 1.205021 2.773021 5.367663 7.834067 5.834846 3.788237 2.920572 2.503885 1.542285 2.506931 1.505943 0.000000 2.894478 3.373678 1.215556 4.423184 5.632865 3.963139 1.414638 3.193473 2.547607 1.526395 3.740671 3.137374 2.513404 0.000000 1.381967 5.984164 4.046499 1.210883 5.798235 4.632829 3.750131 2.445810 3.202141 4.006152 3.613310 4.349560 4.791227 3.684322 0.000000 4.255629 5.801124 2.914149 4.884005 3.687755 2.972053 1.419467 5.015631 4.380393 3.827475 5.945266 5.562970 5.034936 2.529364 4.245491 0.000000 2.345875 6.781856 4.123007 2.432014 5.771500 5.090265 4.017838 3.723755 4.406179 4.854206 4.644365 5.087175 5.600102 4.080752 1.479219 4.030358 0.000000 5.123711 6.996361 4.313769 5.154955 2.355866 2.419058 2.449762 5.857064 5.158678 4.877723 6.989383 6.797277 6.234328 3.785451 4.771329 1.422418 4.518183 0.000000 4.730928 6.119611 2.794510 5.708703 4.797808 4.377624 2.472595 5.683249 5.275082 4.507668 6.355594 5.751598 5.399682 3.008440 4.844191 1.412985 4.291181 2.446811 0.000000 3.631205 8.161970 5.450580 2.933823 5.851805 5.631619 5.084655 4.900006 5.578238 6.155089 5.891903 6.457810 6.978092 5.373659 2.475121 4.861787 1.405266 4.999010 5.125203 0.000000 2.705200 6.433148 3.342640 3.652324 6.158835 5.500155 3.812794 4.156980 4.741382 4.749878 4.762769 4.790956 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1.564113 0.000000 2.429946 3.561004 4.066839 4.140109 8.462204 6.404840 4.886862 1.534877 2.559351 3.021543 0.000000 3.019554 2.448606 3.144880 5.154164 8.555761 6.513253 4.534855 2.571083 2.998996 2.590284 1.555131 0.000000 3.571899 1.257671 2.815217 5.491043 7.766648 5.638059 3.780081 2.960012 2.542621 1.541420 2.538871 1.519747 0.000000 2.989826 3.420124 1.267056 4.599144 5.635423 3.857506 1.392962 3.270863 2.605327 1.550694 3.844144 3.233019 2.542175 0.000000 1.402842 6.119803 4.207629 1.257337 6.242487 4.912089 3.934390 2.472422 3.264148 4.097615 3.667255 4.418921 4.870965 3.828173 0.000000 4.406461 5.818738 3.000450 5.108754 3.741298 2.970535 1.412224 5.103671 4.400500 3.826472 6.076135 5.690181 5.055997 2.531616 4.478739 0.000000 2.395962 6.976408 4.359031 2.444878 6.387975 5.494099 4.291263 3.786160 4.510665 5.007429 4.759706 5.228064 5.742314 4.296801 1.490350 4.394932 0.000000 5.335577 6.972711 4.422045 5.456691 2.398561 2.451417 2.454129 5.966151 5.161185 4.852166 7.128821 6.926673 6.232940 3.792457 5.098484 1.442651 5.004116 0.000000 4.859312 6.228953 2.910181 5.869646 4.865432 4.388265 2.484799 5.790483 5.334453 4.570725 6.547135 5.955066 5.502372 3.055172 5.009549 1.422749 4.568076 2.469084 0.000000 3.698492 8.345078 5.670427 2.897858 6.490288 6.024152 5.298469 4.959417 5.641397 6.272013 6.025570 6.616960 7.110096 5.547084 2.494516 5.168329 1.419750 5.448702 5.349474 0.000000 2.767743 6.708301 3.685191 3.712218 6.871957 5.996046 4.226964 4.263303 4.936981 5.010610 4.915549 4.983781 5.543320 4.023999 2.544578 4.183553 1.419770 5.066076 3.932481 2.460179 0.000000 6.431039 8.229905 5.401423 6.453230 2.737330 3.703514 3.751469 7.227203 6.534100 6.191379 8.372979 8.127050 7.504584 4.997170 6.060527 2.473201 5.666246 1.421808 2.830676 5.870818 5.612153 0.000000 6.037382 7.605271 4.259603 6.793379 5.013173 5.165935 3.759413 7.073334 6.657343 5.963111 7.878592 7.316057 6.904997 4.458672 5.979065 2.452184 5.285705 2.829164 1.406762 5.778117 4.625769 2.433416 0.000000 6.743050 8.514314 5.348997 7.063897 4.140768 4.904755 4.266635 7.717646 7.184785 6.666776 8.711016 8.306092 7.802365 5.275420 6.457731 2.854978 5.801841 2.460365 2.459949 6.033402 5.431251 1.404230 1.417024 0.000000 5.557143 7.109070 5.184913 5.265115 1.387566 1.273808 2.878613 5.888867 4.899292 4.887360 7.186455 7.197428 6.397988 4.252213 5.236293 2.543303 5.478107 1.480416 3.833230 5.846186 5.865086 2.509356 4.309428 3.805940 0.000000 4.842954 9.319593 6.313981 4.305829 7.067190 6.941907 6.098718 6.212043 6.874040 7.319693 7.164619 7.591307 8.111821 6.386476 3.795696 5.686904 2.449870 5.918708 5.569834 1.409443 2.835772 6.027072 5.691258 5.924642 6.541774 0.000000 4.176539 7.891844 4.618553 4.888366 7.416076 6.915885 5.195846 5.672910 6.309767 6.275010 6.262613 6.223579 6.784322 5.122068 3.827093 4.809621 2.446675 5.566876 4.228672 2.829036 1.410642 5.773165 4.517095 5.308677 6.556477 2.452791 0.000000 5.034185 9.121306 5.870769 5.128320 7.511310 7.348161 6.056264 6.511202 7.160243 7.322539 7.266183 7.423714 7.972267 6.207881 4.315675 5.529155 2.825959 5.975584 5.066406 2.446407 2.450527 5.981692 5.090222 5.568470 6.872609 1.415993 1.415199 0.000000 7.392097 8.974010 7.529706 6.466521 1.483241 2.699201 5.183328 7.499923 6.468821 6.790489 8.909367 9.165669 8.327587 6.488297 6.848165 4.972364 7.223364 3.759419 6.213550 7.271115 7.899705 4.220187 6.472250 5.623132 2.432617 7.991531 8.564000 8.610813 0.000000 2.112430 5.067887 4.888152 2.355849 7.325975 5.412951 4.721483 1.105571 2.172476 3.536944 2.195710 3.535981 3.964497 4.251565 2.535573 5.813982 3.986735 6.492528 6.594836 4.932730 4.759266 7.735565 7.809453 8.327801 6.239285 6.277026 6.141676 6.790359 7.562367 0.000000 2.717376 4.482564 3.928003 2.962137 5.162618 3.031485 2.742387 2.179081 1.104910 2.218493 3.508729 4.007336 3.511851 2.808908 3.030185 3.933449 4.238937 4.433643 5.050070 5.187566 4.856337 5.803804 6.269119 6.600430 3.992586 6.435015 6.170879 6.857043 5.434638 2.495337 0.000000 3.420794 3.564457 4.507986 4.095144 6.710440 4.442059 3.971106 2.150472 1.107737 2.179693 2.834227 3.398119 2.830565 3.526526 4.167716 5.335504 5.510212 5.994862 6.335502 6.581321 6.004733 7.399451 7.661230 8.136792 5.539127 7.865135 7.390385 8.218275 6.824897 2.455303 1.773958 0.000000 4.104810 2.519202 3.171021 5.356445 6.025370 3.833158 2.644915 3.515922 2.183019 1.107766 3.959223 3.495401 2.146273 2.154204 4.999749 3.998106 5.916056 4.852897 4.879700 7.106320 5.953039 6.215106 6.222165 6.804225 4.716058 8.148407 7.167022 8.176790 6.462134 4.329380 2.593750 2.415787 0.000000 3.384770 3.615567 4.941203 4.731186 8.976598 6.813011 5.574554 2.151018 2.858554 3.453992 1.107981 2.193207 2.864324 4.581562 4.497845 6.857496 5.719054 7.836493 7.445040 6.918190 5.985591 9.143820 8.802721 9.580804 7.729690 8.122572 7.346992 8.309519 9.270692 2.467628 3.849506 2.686323 4.181747 0.000000 2.612275 4.482880 4.614924 4.241294 9.144586 7.206546 5.625441 2.168873 3.504274 4.010080 1.104452 2.191018 3.487507 4.593518 3.708700 6.687098 4.644840 7.754052 7.020381 5.846778 4.774916 8.915626 8.283460 9.159734 7.899699 6.918602 6.042777 7.002454 9.636538 2.544745 4.327719 3.840178 5.005701 1.781178 0.000000 2.728253 3.099658 2.484609 5.043593 8.358112 6.498898 4.248993 2.869236 3.409068 2.864220 2.183899 1.106473 2.126380 2.933244 4.092376 5.207102 4.610507 6.523234 5.253099 6.023909 4.129216 7.607588 6.555539 7.633102 7.001786 6.856973 5.275441 6.541692 9.123538 3.886839 4.244719 4.077493 3.864058 3.097697 2.486292 0.000000 4.028772 2.574239 3.966017 6.142474 9.615494 7.547256 5.546180 3.525423 3.983733 3.520466 2.207938 1.102723 2.150652 4.202469 5.419916 6.683162 6.184564 7.956347 6.853086 7.568422 5.854590 9.138335 8.197168 9.254665 8.249222 8.497420 7.019079 8.258724 10.213677 4.374514 5.036697 4.195736 4.280781 2.503198 2.578613 1.797075 0.000000 3.843607 4.784257 3.258557 4.368576 3.732079 1.765791 1.039653 3.941100 2.806385 2.526885 5.040459 4.906308 4.035958 2.095704 4.079627 2.052195 4.675189 2.523343 3.362196 5.568028 4.891479 3.939585 4.503880 4.746600 2.363218 6.497900 5.928458 6.657528 4.428526 4.550391 2.223807 3.540838 2.469006 5.572127 5.862490 4.822776 5.931246 0.000000 4.578031 5.641097 2.173501 5.987045 5.842206 5.058179 2.711203 5.520472 5.208095 4.283654 6.042843 5.277270 4.941155 2.742637 4.979761 2.167094 4.555618 3.451948 1.090914 5.530320 3.678186 3.921544 2.183019 3.453929 4.706316 5.764617 4.025015 5.103720 7.128698 6.428582 5.148742 6.215967 4.719871 6.978077 6.465086 4.485913 6.086878 3.725816 0.000000 7.233775 9.109300 6.432227 6.964536 2.330710 3.962678 4.615287 7.969402 7.228261 7.011850 9.201796 9.052555 8.394189 5.930807 6.734039 3.453875 6.374361 2.163669 3.923427 6.397193 6.474453 1.092913 3.432810 2.176784 2.689338 6.529118 6.601787 6.632258 3.729830 8.377076 6.395936 8.025216 6.959550 9.924289 9.757261 8.585062 10.084544 4.614160 5.014225 0.000000 4.039260 8.737151 6.355147 2.559459 6.426073 5.990384 5.705313 5.067397 5.719542 6.578800 6.257293 7.049139 7.497907 6.045715 2.668093 5.676175 2.169425 5.773695 6.076869 1.095105 3.442638 6.254578 6.529101 6.620419 5.906391 2.189144 3.923876 3.448350 7.004822 4.814560 5.157850 6.547182 7.354080 7.029633 6.106553 6.600284 8.018441 5.782639 6.347111 6.642966 0.000000 2.409553 5.748193 2.770042 4.017089 7.084759 5.939635 3.815460 3.808568 4.438193 4.275903 4.233707 4.055049 4.625835 3.299902 2.764507 3.991216 2.177497 5.114650 3.696211 3.447154 1.093631 5.809100 4.621693 5.612181 5.934467 3.929255 2.183613 3.446499 8.112416 4.514669 4.564228 5.497854 5.255079 5.330873 4.172850 3.125780 4.890978 4.580030 3.187751 6.761850 4.336995 0.000000 6.618532 8.100923 4.674529 7.535088 6.078987 6.243745 4.641789 7.737879 7.444453 6.667551 8.406169 7.739426 7.438084 5.124984 6.618763 3.438335 5.775192 3.924935 2.161157 6.255248 4.902128 3.427438 1.095784 2.180948 5.405210 5.973927 4.538849 5.141003 7.547065 8.516924 7.153647 8.470584 6.987874 9.377588 8.725746 6.882806 8.538907 5.472545 2.504248 4.342986 7.109300 4.875845 0.000000 7.731105 9.570917 6.358119 7.959888 4.766194 5.852234 5.361035 8.759566 8.265246 7.758038 9.753170 9.344580 8.872231 6.352350 7.370458 3.949387 6.593807 3.451440 3.450129 6.666519 6.196787 2.172347 2.186557 1.094419 4.680754 6.362323 5.866389 5.956517 6.216235 9.343937 7.659793 9.219956 7.889190 10.642539 10.159844 8.631042 10.278398 5.821179 4.358907 2.515718 7.253827 6.462256 2.519048 0.000000 5.820155 10.360573 7.370649 4.970388 7.437194 7.565576 6.998000 7.127478 7.772793 8.300346 8.133398 8.637882 9.147079 7.389147 4.668123 6.509896 3.443012 6.554112 6.428966 2.174567 3.931130 6.518627 6.397612 6.446691 7.095974 1.095360 3.445381 2.181561 8.291636 7.085367 7.254065 8.726938 9.092636 9.052791 7.866051 7.931427 9.548659 7.321683 6.718536 6.870707 2.526578 5.024606 6.669165 6.750690 0.000000 4.818528 7.984383 4.630035 5.848581 8.013344 7.520236 5.554743 6.280321 6.871234 6.610012 6.684843 6.411754 6.970837 5.363882 4.713626 5.099869 3.439142 5.978388 4.241217 3.924373 2.172811 6.092828 4.430186 5.406819 7.116458 3.445190 1.095352 2.180369 9.246497 6.872503 6.833809 7.956574 7.482971 7.790500 6.462694 5.374440 7.106991 6.404955 3.860798 6.988238 5.019199 2.514317 4.204479 5.895380 4.350226 0.000000 6.102505 10.044193 6.690668 6.203359 8.173662 8.219104 6.933550 7.587716 8.219753 8.306248 8.293097 8.376976 8.928282 7.115417 5.411575 6.265274 3.921922 6.645910 5.643082 3.438690 3.442165 6.444647 5.426028 5.856946 7.631463 2.180670 2.180418 1.095966 9.327554 7.881724 7.911573 9.287674 9.139171 9.350348 7.997926 7.445487 9.171092 7.573045 5.692954 7.044216 4.356536 4.352124 5.297247 6.058582 2.511868 2.511064 0.000000 8.347225 10.051148 8.480347 7.301733 2.055857 3.765912 6.152242 8.525044 7.542855 7.864650 9.955479 10.222119 9.403216 7.489786 7.708874 5.781842 7.969205 4.454040 6.918965 7.865266 8.652077 4.603397 6.985952 5.964936 3.306725 8.465609 9.197293 9.114704 1.098640 8.552722 6.495511 7.908835 7.542172 10.334714 10.649765 10.140236 11.278144 5.460827 7.896656 3.877822 7.564671 8.946227 8.022009 6.386857 8.646141 9.879600 9.747286 0.000000 7.663741 8.637893 7.576046 6.938105 2.132264 2.682511 5.229723 7.600285 6.404684 6.622953 8.930356 9.109399 8.126763 6.474417 7.297855 5.190172 7.807017 4.108602 6.483400 8.014852 8.421945 4.719856 6.855843 6.104684 2.730892 8.807866 9.177159 9.360572 1.102613 7.714878 5.446912 6.632011 6.126563 9.201102 9.750144 9.162499 10.111495 4.391830 7.337181 4.331208 7.782455 8.503405 7.935783 6.753226 9.190856 9.807400 10.114462 1.817107 0.000000 6.889394 8.833834 7.493526 5.708215 2.131395 2.679381 5.194117 6.933459 6.010270 6.575184 8.395430 8.826430 8.102369 6.408562 6.250533 5.164438 6.743570 4.100171 6.459050 6.737209 7.583671 4.727499 6.844108 6.107295 2.725272 7.575371 8.333396 8.334053 1.102545 6.858129 4.931553 6.322736 6.348785 8.715736 9.075761 8.834031 9.883617 4.376521 7.304851 4.355527 6.340739 7.844873 7.923951 6.764158 7.852691 9.110409 9.115354 1.817087 1.798232 0.000000 0.1839795 0.1430303 0.1134658 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= 317 319 319 319 320 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 20067 LenP2D= 61337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 318 318 318 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.80930860707 -1354.68848838378 0.120820223298 -1355.17118539056 -0.482697006784 -1355.29593201093 -0.124746620373 -1355.35000575383 -0.054073742900 -1355.35612361259 -0.006117858753 -1355.35734052659 -0.001216914007 -1355.35743549313 -0.000094966538 -1355.35745432666 -0.000018833527 -1355.35758290223 -0.000128575572 -1355.35759636046 -0.000013458231 -1355.35759104204 0.000005318423 -1355.35759730113 -0.000006259092 -1355.35759751405 -0.000000212923 -1355.35759751732 -0.000000003271 -1355.35759751777 -0.000000000442 -1355.35759751782 -0.000000000049 -1355.35759751784 -0.000000000026 -1355.35759752 18 1.350341441751e+03 -8.922808057521e+03 3.338710426294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. 8.90158678e-01 -1.29619569e+00 7.53984921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 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 -0.007217693 -0.003010212 -0.019326208 -0.001150864 0.065224986 -0.048121631 -0.044859565 -0.030355902 -0.047874105 0.024989897 0.011145714 0.064962054 0.005076370 -0.014708489 -0.005271146 -0.025633091 0.061673230 0.018719816 -0.002709475 0.008995156 0.005585994 -0.006222584 0.004147828 0.008355955 0.009359409 0.005637335 0.018338055 0.004456876 0.010462465 -0.004144072 -0.009797411 0.002270097 0.012647243 -0.011971020 -0.010273837 -0.013195745 0.005670182 -0.055149604 0.035830718 0.052796207 0.019856013 0.039266394 -0.016418316 -0.013908178 -0.047017997 -0.006686637 0.014614287 0.002820801 0.001296794 0.003901378 0.008067830 0.001026775 -0.000891943 -0.000130032 -0.013438592 0.006931865 -0.008582198 0.002850120 0.000774385 0.009404189 -0.004855723 0.009270047 -0.010705856 0.011058763 -0.002630445 0.007628964 0.001603793 -0.008935343 -0.005892361 0.001417186 -0.009444455 -0.005865385 0.015670989 -0.046823351 -0.018544569 0.002234999 -0.007188413 0.006851865 -0.002077465 0.000269674 -0.008390014 0.000368511 -0.011069333 -0.004131966 0.004219355 -0.004366372 0.001622337 0.001624855 0.001900346 -0.006545861 -0.003652894 0.001123061 -0.000175424 -0.002319297 -0.001752693 -0.001285460 -0.007364180 -0.006869864 0.001750177 0.001927522 0.000294414 -0.000318279 0.003787598 0.002013645 0.001046443 0.002450597 0.007418953 0.004669176 0.003735768 0.002217031 0.001197672 -0.002687683 -0.009498475 -0.007374958 0.004845430 -0.000650967 0.003630195 -0.001816579 0.001407245 -0.000468754 0.000129106 0.001519942 0.001394170 0.000289285 -0.003309404 0.002556684 -0.001456192 -0.000673301 -0.002156536 0.002580823 -0.004009193 -0.000886134 0.000793398 -0.003499345 0.002645845 -0.000345412 -0.000675612 -0.004059951 0.000212545 -0.003798038 -0.001464768 0.003914016 0.002233313 0.005416388 0.003003708 0.005533183 0.002035191 -0.000710210 0.002657175 0.005485256 0.065224986 0.016502038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1355.38240950474 -1355.38236332965 0.000046175089 -1355.38268664700 -0.000323317349 -1355.38268861506 -0.000001968056 -1355.38268491593 0.000003699124 -1355.38269672288 -0.000011806951 -1355.38269749671 -0.000000773829 -1355.38269750907 -0.000000012362 -1355.38269751025 -0.000000001177 -1355.38269751062 -0.000000000371 -1355.38269751066 -0.000000000038 -1355.38269751 11 1.348911085630e+03 -8.777409206499e+03 3.266897789383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.373313 2.286631 2.206231 2.431633 2.350328 2.105779 2.006056 1.932203 2.308306 2.035404 2.227378 2.464284 2.476144 2.818416 2.074225 3.012606 2.285798 2.199769 2.077498 2.355268 2.081247 2.211188 2.665722 2.247377 2.684342 2.602859 2.421747 2.486905 2.405556 2.564967 2.558362 2.596541 2.484919 2.451930 2.556522 2.696410 2.708196 2.617009 2.573910 2.734287 2.802925 2.827151 2.865217 2.809860 2.820454 2.824765 2.882768 2.897709 2.766082 2.958806 2.882702 2.976848 2.947319 2.887987 2.927749 2.920685 2.968641 2.632714 2.966176 2.929899 2.948568 2.860754 2.883503 2.850471 2.853629 2.691538 2.691109 2.791798 2.801570 2.812401 2.812862 2.894786 2.714372 2.976923 3.088456 2.867562 2.821449 2.773665 2.931494 3.106013 3.098047 3.025516 2.983866 2.958768 3.022871 3.411003 2.987222 3.586572 5.062393 5.081841 5.130356 5.342875 5.299641 5.307211 57.410717 57.409596 57.415376 57.408133 57.406925 57.391572 57.403702 57.405842 57.405858 57.402441 57.401658 57.406017 57.409329 57.392856 57.370258 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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 1.13239 0.85927 0.94477 0.92585 1.23499 0.99100 1.19147 0.44640 0.20445 0.37281 1.13256 0.85912 0.97998 0.85948 1.35522 1.02051 0.98653 0.43577 0.26059 0.29658 1.13249 0.85917 0.96937 0.87248 1.15722 1.19428 1.03227 0.35457 0.38403 0.30266 1.13252 0.85916 0.97374 0.86128 1.03886 1.28796 1.05057 0.37473 0.43098 0.24754 1.13238 0.85930 0.95045 0.89279 1.09776 1.20741 1.11528 0.28743 0.41565 0.31967 1.13249 0.85922 0.96543 0.88038 1.17733 1.04387 1.16639 0.40926 0.27095 0.41679 1.15912 0.83103 0.82059 0.77892 1.01661 1.02433 1.08711 0.18897 0.22149 0.34524 1.17447 0.81399 0.74312 0.60140 0.90259 0.67449 0.95850 0.03164 -0.01077 0.13566 1.17428 0.81414 0.72243 0.66612 0.89623 0.92524 0.84464 0.13747 0.23152 0.07210 1.17427 0.81395 0.71823 0.69477 0.90423 0.88388 0.86348 0.16986 0.09205 0.03981 1.17427 0.81420 0.72310 0.65450 0.89309 0.92140 0.85299 0.15035 0.19433 0.06301 1.17423 0.81416 0.72407 0.65904 0.88224 0.94620 0.86641 0.14189 0.21688 0.09313 1.17470 0.81376 0.79401 0.36400 0.92466 0.78207 0.72036 0.05636 0.08105 0.11213 1.17456 0.81397 0.78761 0.29272 0.81292 0.85454 0.79815 0.09932 0.07414 0.09414 1.17462 0.81382 0.80569 0.23867 0.73852 0.88563 0.82328 0.15375 0.06142 0.10202 1.17440 0.81391 0.76491 0.34736 0.86862 0.82261 0.87046 -0.03932 -0.00409 0.02538 1.17434 0.81389 0.75327 0.47195 0.81014 0.88538 0.91755 0.20669 -0.06315 -0.18410 1.17425 0.81389 0.74380 0.49191 0.88744 0.89112 0.85627 -0.00191 0.03039 0.08693 1.17434 0.81405 0.75370 0.54141 0.92049 0.86681 0.84275 0.18175 0.07150 0.15868 1.17441 0.81401 0.75555 0.55887 0.74768 0.91523 0.94002 0.21743 0.03530 0.18905 1.17441 0.81395 0.75693 0.57121 0.74153 0.94872 0.91268 0.21383 0.08238 0.09535 1.17440 0.81398 0.75570 0.56897 0.89857 0.85690 0.84965 0.18769 0.07664 0.12258 1.17444 0.81408 0.75929 0.54376 0.87042 0.87355 0.84982 0.04222 0.10939 0.17874 1.17438 0.81416 0.75236 0.53222 0.87817 0.88981 0.84868 0.07877 0.17290 0.10563 1.17461 0.81378 0.80152 0.24706 0.77979 0.83411 0.83376 0.08009 0.10455 0.10442 1.17441 0.81416 0.75551 0.52455 0.76753 0.92908 0.91018 0.23387 0.07708 0.03489 1.17441 0.81413 0.75546 0.52478 0.76560 0.91223 0.92884 0.23466 -0.03615 0.15806 1.17445 0.81415 0.75983 0.52611 0.74874 0.93862 0.90469 0.21884 0.13242 0.00347 1.17437 0.81430 0.75268 0.67496 0.92299 0.90543 0.79860 0.17905 0.15596 0.11899 0.51108 0.22409 0.51112 0.22372 0.51016 0.25910 0.50707 0.21041 0.51117 0.27554 0.51141 0.25363 0.50132 0.21644 0.50997 0.24897 0.46829 0.14901 0.50472 0.18496 0.51206 0.21432 0.51093 0.22034 0.50977 0.20423 0.51521 0.25347 0.51504 0.25065 0.51542 0.25219 0.51531 0.25294 0.51554 0.25320 0.51264 0.25104 0.50947 0.24554 0.50916 0.24247 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 O O O O O O N 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 -0.303403 -0.186332 -0.258538 -0.257351 -0.278112 -0.322106 -0.473421 -0.025099 -0.484160 -0.354514 -0.441242 -0.518247 0.176911 0.197936 0.202578 0.355766 0.214035 0.025908 -0.325491 -0.347546 -0.310981 -0.305077 -0.215717 -0.247085 0.226303 -0.221262 -0.232004 -0.221314 -0.497326 0.264832 0.265164 0.230742 0.282521 0.213289 0.234960 0.282242 0.241059 0.382706 0.310320 0.273617 0.268735 0.286006 0.231328 0.234304 0.232391 0.231745 0.231251 0.236320 0.244990 0.248372 0.00000 1.09263118e+00 -1.42867090e+00 9.08517735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7772 -3.6313 2.3092 5.1217 -147.7374 -163.2861 -175.1768 0.6998 2.7422 19.5535 14.3294 -1.2193 -13.1100 0.6998 2.7422 19.5535 92.4816 -182.7817 24.9467 19.1460 9.2981 58.8202 44.4421 -69.0845 66.8668 -21.4715 -5506.5391 -5643.3782 -2636.7093 383.2381 436.4140 650.1708 481.3099 208.6808 246.0358 -1911.7495 -1353.9114 -1363.4166 180.1382 -116.9082 209.3506 0 -1355.3826975 7.556E-9 5.136E-5 10.6535232,-0.9065228,-9.7470004,0.5202551,2.0387342,14.5375514 C01 [X(C22H21N1O6)] 1.0926312 -1.4286709 0.9085177 @ 0.000119623 0.000041634 -0.000008029 -0.000008070 -0.000053066 0.000131228 0.000086754 0.000005989 0.000041353 0.000093084 -0.000004656 -0.000124086 -0.000035748 0.000018009 0.000062572 0.000003272 -0.000109345 0.000007104 -0.000019435 -0.000011367 -0.000047193 -0.000034377 0.000028733 -0.000002850 0.000017004 -0.000036779 -0.000057079 -0.000072727 0.000067606 0.000060380 0.000006584 -0.000015360 -0.000018902 -0.000025633 0.000115697 0.000106026 0.000013008 -0.000118494 -0.000244879 -0.000019258 -0.000031526 0.000002665 -0.000280350 -0.000104509 0.000167135 0.000005536 -0.000020892 -0.000001983 0.000094538 0.000026704 -0.000008295 -0.000022791 -0.000010148 0.000033583 0.000040309 -0.000014326 0.000007872 0.000006567 -0.000007526 -0.000011121 0.000033814 -0.000006472 0.000021350 -0.000027499 -0.000003188 -0.000014206 0.000004989 0.000014766 0.000027362 -0.000015215 0.000026032 -0.000000090 0.000034250 0.000104589 -0.000149277 -0.000008953 0.000024762 -0.000015847 -0.000009078 -0.000009189 0.000035447 0.000003726 0.000027256 0.000007742 0.000006293 0.000023366 0.000002521 -0.000009410 -0.000018286 0.000008843 -0.000001667 0.000003080 0.000012162 0.000003120 0.000010882 -0.000001395 0.000025479 0.000005520 -0.000013958 0.000009637 -0.000007017 0.000005290 0.000000749 -0.000007124 0.000010766 0.000026475 -0.000012550 -0.000023104 0.000000621 -0.000000775 0.000006910 0.000007841 0.000037744 0.000036390 -0.000017265 0.000007687 -0.000006950 0.000000240 -0.000002211 -0.000005658 0.000005512 0.000001557 -0.000002671 -0.000026603 0.000001524 -0.000009191 0.000000778 0.000005459 0.000001698 -0.000006797 0.000011400 0.000002778 -0.000002441 0.000008734 -0.000002582 0.000002620 0.000000005 0.000014093 0.000003270 0.000010408 0.000007343 -0.000008379 -0.000005149 -0.000021954 -0.000011788 -0.000014312 -0.000010354 0.000007795 -0.000004878 -0.000018961 374.2384999999997 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000290852 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2384999999997 0 1 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21281.inp" -scrdir="/scratch/" chk=000290852-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 000290852 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000093 0.080959 0.024469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.569701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2806.2175664010 332 780 332 104 104 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2384999999997 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829485 0.000000 3.266679 3.619835 0.000000 2.335856 6.698655 5.209603 0.000000 6.750975 8.459752 6.533571 6.115874 0.000000 5.082014 6.318300 4.987190 4.811806 2.316294 0.000000 3.565923 4.576263 2.355483 4.511582 4.256588 2.656935 0.000000 1.498677 4.133861 3.838526 2.773749 7.099144 5.109722 3.948784 0.000000 2.478508 3.549984 3.581834 3.416090 6.144269 3.956080 3.070669 1.540093 0.000000 3.072055 2.439792 2.481735 4.597851 6.245055 4.100620 2.445438 2.591636 1.564114 0.000000 2.429947 3.561004 4.066840 4.140110 8.462204 6.404841 4.886862 1.534878 2.559352 3.021543 0.000000 3.019554 2.448607 3.144880 5.154164 8.555761 6.513253 4.534855 2.571084 2.998996 2.590284 1.555131 0.000000 3.571899 1.257671 2.815217 5.491044 7.766647 5.638059 3.780081 2.960013 2.542621 1.541420 2.538871 1.519747 0.000000 2.989827 3.420125 1.267055 4.599144 5.635422 3.857506 1.392962 3.270864 2.605328 1.550694 3.844144 3.233019 2.542176 0.000000 1.402842 6.119803 4.207629 1.257338 6.242487 4.912090 3.934390 2.472422 3.264147 4.097615 3.667255 4.418921 4.870966 3.828173 0.000000 4.406462 5.818739 3.000449 5.108755 3.741298 2.970535 1.412224 5.103671 4.400500 3.826472 6.076135 5.690182 5.055997 2.531616 4.478739 0.000000 2.395963 6.976409 4.359031 2.444878 6.387976 5.494101 4.291263 3.786160 4.510665 5.007429 4.759706 5.228064 5.742315 4.296802 1.490351 4.394932 0.000000 5.335578 6.972712 4.422045 5.456691 2.398560 2.451417 2.454130 5.966151 5.161186 4.852166 7.128822 6.926674 6.232940 3.792457 5.098485 1.442652 5.004116 0.000000 4.859313 6.228954 2.910181 5.869647 4.865432 4.388265 2.484800 5.790483 5.334454 4.570726 6.547136 5.955066 5.502372 3.055172 5.009550 1.422750 4.568077 2.469084 0.000000 3.698492 8.345078 5.670427 2.897857 6.490287 6.024152 5.298469 4.959416 5.641396 6.272013 6.025571 6.616960 7.110096 5.547083 2.494516 5.168329 1.419750 5.448702 5.349474 0.000000 2.767743 6.708301 3.685190 3.712218 6.871957 5.996046 4.226963 4.263303 4.936980 5.010609 4.915549 4.983781 5.543320 4.023999 2.544578 4.183553 1.419770 5.066076 3.932481 2.460179 0.000000 6.431039 8.229905 5.401422 6.453230 2.737330 3.703514 3.751469 7.227203 6.534099 6.191379 8.372979 8.127050 7.504583 4.997170 6.060526 2.473200 5.666246 1.421808 2.830676 5.870817 5.612152 0.000000 6.037382 7.605271 4.259602 6.793379 5.013172 5.165934 3.759413 7.073333 6.657342 5.963111 7.878592 7.316057 6.904997 4.458672 5.979065 2.452183 5.285705 2.829164 1.406762 5.778117 4.625769 2.433415 0.000000 6.743051 8.514315 5.348997 7.063898 4.140768 4.904755 4.266636 7.717647 7.184786 6.666777 8.711017 8.306093 7.802366 5.275421 6.457731 2.854979 5.801842 2.460365 2.459949 6.033402 5.431251 1.404230 1.417024 0.000000 5.557143 7.109070 5.184912 5.265115 1.387566 1.273808 2.878613 5.888866 4.899292 4.887360 7.186456 7.197428 6.397987 4.252212 5.236294 2.543303 5.478107 1.480416 3.833230 5.846186 5.865086 2.509356 4.309427 3.805941 0.000000 4.842954 9.319594 6.313980 4.305829 7.067190 6.941908 6.098717 6.212042 6.874039 7.319692 7.164619 7.591306 8.111820 6.386475 3.795696 5.686904 2.449870 5.918707 5.569833 1.409443 2.835772 6.027071 5.691257 5.924642 6.541773 0.000000 4.176540 7.891845 4.618553 4.888366 7.416076 6.915885 5.195846 5.672909 6.309766 6.275010 6.262614 6.223579 6.784322 5.122068 3.827093 4.809622 2.446674 5.566876 4.228672 2.829036 1.410642 5.773165 4.517095 5.308677 6.556477 2.452791 0.000000 5.034186 9.121307 5.870769 5.128321 7.511311 7.348162 6.056265 6.511202 7.160243 7.322539 7.266183 7.423714 7.972267 6.207880 4.315676 5.529156 2.825959 5.975585 5.066407 2.446408 2.450527 5.981692 5.090222 5.568471 6.872610 1.415994 1.415199 0.000000 7.392097 8.974010 7.529705 6.466521 1.483241 2.699201 5.183328 7.499922 6.468821 6.790489 8.909367 9.165669 8.327587 6.488297 6.848165 4.972364 7.223364 3.759419 6.213550 7.271115 7.899705 4.220187 6.472250 5.623132 2.432617 7.991531 8.563999 8.610813 0.000000 2.112429 5.067888 4.888152 2.355849 7.325975 5.412951 4.721483 1.105570 2.172475 3.536943 2.195710 3.535980 3.964497 4.251565 2.535573 5.813982 3.986735 6.492528 6.594836 4.932730 4.759265 7.735564 7.809452 8.327802 6.239284 6.277026 6.141676 6.790360 7.562366 0.000000 2.717376 4.482565 3.928004 2.962137 5.162617 3.031485 2.742387 2.179081 1.104910 2.218493 3.508730 4.007337 3.511851 2.808908 3.030185 3.933449 4.238937 4.433643 5.050071 5.187566 4.856337 5.803803 6.269118 6.600430 3.992585 6.435015 6.170879 6.857043 5.434637 2.495337 0.000000 3.420795 3.564457 4.507986 4.095145 6.710440 4.442059 3.971106 2.150473 1.107737 2.179693 2.834228 3.398120 2.830565 3.526526 4.167717 5.335504 5.510212 5.994862 6.335503 6.581322 6.004733 7.399450 7.661229 8.136793 5.539127 7.865135 7.390386 8.218276 6.824896 2.455303 1.773958 0.000000 4.104810 2.519203 3.171021 5.356445 6.025369 3.833158 2.644914 3.515922 2.183020 1.107767 3.959223 3.495402 2.146273 2.154204 4.999749 3.998105 5.916056 4.852897 4.879700 7.106320 5.953038 6.215105 6.222164 6.804225 4.716057 8.148406 7.167021 8.176790 6.462134 4.329380 2.593750 2.415787 0.000000 3.384770 3.615566 4.941203 4.731186 8.976597 6.813011 5.574553 2.151018 2.858554 3.453991 1.107981 2.193206 2.864323 4.581562 4.497845 6.857496 5.719054 7.836493 7.445040 6.918189 5.985591 9.143819 8.802720 9.580805 7.729689 8.122572 7.346992 8.309519 9.270691 2.467628 3.849507 2.686323 4.181747 0.000000 2.612274 4.482880 4.614924 4.241294 9.144585 7.206546 5.625441 2.168873 3.504273 4.010079 1.104451 2.191018 3.487507 4.593518 3.708700 6.687098 4.644840 7.754052 7.020382 5.846778 4.774916 8.915626 8.283460 9.159735 7.899698 6.918602 6.042777 7.002454 9.636537 2.544745 4.327718 3.840178 5.005701 1.781177 0.000000 2.728253 3.099659 2.484610 5.043593 8.358113 6.498899 4.248993 2.869236 3.409069 2.864220 2.183898 1.106473 2.126380 2.933245 4.092376 5.207103 4.610507 6.523235 5.253100 6.023909 4.129215 7.607588 6.555540 7.633103 7.001786 6.856972 5.275441 6.541692 9.123538 3.886839 4.244719 4.077494 3.864059 3.097696 2.486292 0.000000 4.028772 2.574239 3.966018 6.142474 9.615493 7.547256 5.546180 3.525423 3.983733 3.520466 2.207937 1.102723 2.150652 4.202470 5.419916 6.683163 6.184564 7.956348 6.853087 7.568422 5.854590 9.138335 8.197168 9.254666 8.249222 8.497420 7.019080 8.258724 10.213676 4.374513 5.036697 4.195736 4.280781 2.503197 2.578613 1.797075 0.000000 3.843607 4.784258 3.258557 4.368576 3.732079 1.765791 1.039654 3.941100 2.806386 2.526885 5.040460 4.906308 4.035958 2.095704 4.079627 2.052196 4.675190 2.523343 3.362196 5.568027 4.891479 3.939584 4.503879 4.746601 2.363217 6.497899 5.928458 6.657528 4.428526 4.550390 2.223806 3.540838 2.469006 5.572126 5.862489 4.822776 5.931247 0.000000 4.578031 5.641097 2.173500 5.987045 5.842206 5.058179 2.711203 5.520473 5.208096 4.283654 6.042843 5.277271 4.941155 2.742637 4.979761 2.167094 4.555619 3.451949 1.090915 5.530320 3.678185 3.921544 2.183019 3.453929 4.706316 5.764616 4.025015 5.103720 7.128699 6.428582 5.148742 6.215967 4.719871 6.978076 6.465086 4.485914 6.086878 3.725816 0.000000 7.233775 9.109300 6.432226 6.964535 2.330710 3.962677 4.615287 7.969402 7.228261 7.011850 9.201796 9.052554 8.394188 5.930806 6.734039 3.453874 6.374361 2.163668 3.923426 6.397193 6.474452 1.092913 3.432809 2.176783 2.689339 6.529117 6.601787 6.632258 3.729831 8.377076 6.395935 8.025215 6.959549 9.924289 9.757260 8.585062 10.084544 4.614159 5.014225 0.000000 4.039261 8.737152 6.355147 2.559459 6.426073 5.990385 5.705313 5.067397 5.719542 6.578800 6.257295 7.049139 7.497907 6.045715 2.668093 5.676175 2.169425 5.773694 6.076869 1.095104 3.442638 6.254577 6.529101 6.620419 5.906390 2.189143 3.923876 3.448351 7.004822 4.814561 5.157850 6.547183 7.354080 7.029633 6.106554 6.600284 8.018441 5.782639 6.347111 6.642965 0.000000 2.409554 5.748193 2.770041 4.017090 7.084759 5.939636 3.815459 3.808569 4.438193 4.275903 4.233708 4.055050 4.625835 3.299901 2.764507 3.991216 2.177497 5.114650 3.696211 3.447154 1.093631 5.809099 4.621692 5.612181 5.934467 3.929255 2.183613 3.446499 8.112415 4.514669 4.564228 5.497855 5.255079 5.330873 4.172851 3.125780 4.890978 4.580030 3.187750 6.761850 4.336996 0.000000 6.618532 8.100923 4.674528 7.535088 6.078987 6.243745 4.641788 7.737879 7.444453 6.667551 8.406169 7.739426 7.438084 5.124984 6.618763 3.438335 5.775192 3.924935 2.161156 6.255248 4.902127 3.427437 1.095784 2.180948 5.405210 5.973926 4.538849 5.141002 7.547065 8.516923 7.153647 8.470584 6.987873 9.377587 8.725746 6.882806 8.538907 5.472545 2.504248 4.342986 7.109299 4.875845 0.000000 7.731106 9.570919 6.358119 7.959889 4.766194 5.852235 5.361036 8.759566 8.265247 7.758038 9.753171 9.344581 8.872232 6.352350 7.370458 3.949387 6.593808 3.451441 3.450130 6.666519 6.196787 2.172348 2.186557 1.094419 4.680754 6.362323 5.866390 5.956517 6.216236 9.343937 7.659793 9.219957 7.889190 10.642539 10.159845 8.631042 10.278399 5.821179 4.358907 2.515718 7.253827 6.462256 2.519048 0.000000 5.820155 10.360573 7.370648 4.970388 7.437194 7.565576 6.998000 7.127478 7.772793 8.300345 8.133398 8.637881 9.147078 7.389147 4.668123 6.509896 3.443011 6.554112 6.428966 2.174567 3.931130 6.518626 6.397612 6.446691 7.095974 1.095360 3.445380 2.181561 8.291637 7.085366 7.254065 8.726939 9.092636 9.052790 7.866051 7.931427 9.548659 7.321682 6.718536 6.870707 2.526577 5.024606 6.669164 6.750690 0.000000 4.818529 7.984383 4.630034 5.848581 8.013344 7.520236 5.554743 6.280320 6.871233 6.610012 6.684843 6.411754 6.970837 5.363882 4.713626 5.099868 3.439142 5.978388 4.241217 3.924373 2.172811 6.092827 4.430186 5.406819 7.116457 3.445190 1.095351 2.180368 9.246497 6.872503 6.833808 7.956574 7.482970 7.790499 6.462694 5.374440 7.106992 6.404955 3.860797 6.988237 5.019198 2.514316 4.204478 5.895380 4.350225 0.000000 6.102505 10.044194 6.690667 6.203360 8.173663 8.219105 6.933550 7.587716 8.219753 8.306247 8.293098 8.376977 8.928282 7.115417 5.411576 6.265274 3.921923 6.645910 5.643082 3.438691 3.442166 6.444646 5.426028 5.856946 7.631463 2.180670 2.180418 1.095966 9.327555 7.881725 7.911573 9.287675 9.139171 9.350348 7.997927 7.445487 9.171093 7.573045 5.692954 7.044216 4.356536 4.352124 5.297247 6.058582 2.511868 2.511063 0.000000 8.347226 10.051149 8.480347 7.301733 2.055857 3.765912 6.152243 8.525044 7.542855 7.864650 9.955479 10.222119 9.403216 7.489786 7.708874 5.781843 7.969205 4.454039 6.918965 7.865266 8.652077 4.603396 6.985951 5.964936 3.306725 8.465609 9.197293 9.114704 1.098641 8.552723 6.495511 7.908835 7.542172 10.334714 10.649765 10.140237 11.278144 5.460827 7.896656 3.877822 7.564670 8.946226 8.022009 6.386857 8.646141 9.879600 9.747286 0.000000 7.663741 8.637894 7.576046 6.938105 2.132264 2.682511 5.229724 7.600285 6.404684 6.622953 8.930356 9.109399 8.126763 6.474417 7.297856 5.190173 7.807018 4.108603 6.483401 8.014852 8.421945 4.719857 6.855843 6.104685 2.730893 8.807865 9.177159 9.360573 1.102614 7.714878 5.446912 6.632010 6.126562 9.201102 9.750143 9.162499 10.111495 4.391830 7.337181 4.331209 7.782455 8.503405 7.935783 6.753226 9.190856 9.807400 10.114462 1.817108 0.000000 6.889394 8.833835 7.493525 5.708215 2.131395 2.679381 5.194117 6.933459 6.010270 6.575184 8.395431 8.826430 8.102369 6.408562 6.250533 5.164437 6.743570 4.100170 6.459050 6.737209 7.583670 4.727498 6.844106 6.107295 2.725272 7.575370 8.333395 8.334053 1.102544 6.858128 4.931552 6.322736 6.348785 8.715736 9.075760 8.834031 9.883617 4.376520 7.304850 4.355526 6.340739 7.844873 7.923950 6.764157 7.852691 9.110408 9.115354 1.817087 1.798232 0.000000 C22H21NO6 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 0 374.2384999999997 AuxInfo=1/0/N:29,28,26,27,24,23,20,21,22,19,11,12,9,17,8,18,10,16,13,14,15,25,7,2,3,4,6,5,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:50OO1O1O1OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s11;s2s10s12;s3s7s10;s1s4;s7;s15;s16;s16;s17;s17;s18;s19;s22s23;s5s6s18;s20;s21;s26s27;s5;s8;s9;s9;s10;s11;s11;s12;s12;s7;s19;s22;s20;s21;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1839795 0.1430303 0.1134658 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 20067 LenP2D= 61337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 317 318 318 318 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.83375554114 -1354.57476743135 0.258988109789 -1355.17512257430 -0.600355142950 -1355.26420715471 -0.089084580407 -1355.36526803957 -0.101060884866 -1355.37910846347 -0.013840423899 -1355.38275921125 -0.003650747779 -1355.38303495911 -0.000275747859 -1355.38308110202 -0.000046142912 -1355.38308849621 -0.000007394192 -1355.38262829039 0.000460205823 -1355.38264106352 -0.000012773131 -1355.38263522974 0.000005833779 -1355.38264189762 -0.000006667875 -1355.38264215834 -0.000000260727 -1355.38264216556 -0.000000007212 -1355.38264216638 -0.000000000819 -1355.38264216656 -0.000000000185 -1355.38264216657 -0.000000000012 -1355.38264217 19 1.348911431076e+03 -8.777409720417e+03 3.266898080774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523260 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= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.94D+02 1.31D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.27D+02 2.43D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 7.71D-01 6.00D-02. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 4.00D-04 1.27D-03. 114 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 8.27D-08 2.21D-05. 10 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.06D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 4.07D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 727 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.617 -44.991 232.401 -8.639 -41.233 246.598 543.673 -107.424 410.389 -41.019 -120.550 533.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12018S 2018-04-11T23:49:30.000+02:00 -18.82428 -18.80595 -18.77989 -18.76091 -18.75747 -18.75092 -14.04237 -10.04901 -10.03079 -10.01984 -9.99119 -9.97621 -9.97061 -9.96301 -9.94096 -9.93009 -9.92899 -9.92449 -9.92430 -9.92335 -9.92044 -9.91745 -9.91728 -9.91681 -9.91574 -9.91536 -9.91515 -9.91255 -9.90094 -1.02687 -1.00727 -0.96461 -0.95170 -0.94646 -0.93086 -0.87256 -0.79145 -0.78879 -0.76968 -0.72002 -0.71486 -0.70230 -0.68583 -0.68502 -0.67211 -0.66791 -0.60964 -0.59592 -0.59155 -0.57946 -0.55838 -0.54390 -0.53778 -0.52973 -0.51060 -0.49082 -0.48776 -0.48274 -0.46499 -0.45488 -0.44203 -0.43913 -0.43837 -0.42538 -0.42077 -0.41529 -0.40980 -0.40930 -0.40511 -0.40186 -0.39681 -0.39448 -0.39168 -0.38668 -0.38262 -0.37889 -0.37750 -0.37076 -0.36246 -0.35744 -0.35328 -0.34359 -0.33730 -0.33331 -0.32794 -0.32680 -0.32477 -0.31559 -0.31353 -0.31026 -0.30634 -0.30519 -0.28886 -0.28170 -0.27339 -0.25750 -0.25225 -0.24492 -0.23837 -0.23556 -0.23164 -0.21554 -0.21062 -0.19821 -0.10079 -0.08830 -0.06799 -0.06118 -0.04618 -0.01737 -0.00751 0.00148 0.02844 0.04704 0.06716 0.08462 0.08998 0.09355 0.09689 0.10056 0.10387 0.10713 0.11072 0.11675 0.12106 0.12509 0.12948 0.13210 0.13608 0.14158 0.14621 0.15173 0.15374 0.15734 0.16017 0.16291 0.16675 0.17269 0.17412 0.17787 0.18269 0.18427 0.19111 0.19438 0.19590 0.19998 0.20642 0.20878 0.21344 0.21685 0.21934 0.22539 0.23095 0.23246 0.23988 0.24498 0.25394 0.25830 0.26356 0.26983 0.27274 0.27568 0.28143 0.28248 0.28545 0.28874 0.29575 0.29795 0.29999 0.30522 0.31705 0.32519 0.32636 0.32987 0.34029 0.34306 0.34706 0.35180 0.35328 0.35831 0.36298 0.36548 0.36681 0.37120 0.37442 0.38077 0.38575 0.39071 0.39444 0.39670 0.39794 0.40251 0.40653 0.41034 0.41881 0.42211 0.42460 0.43183 0.43615 0.44690 0.45209 0.45587 0.46233 0.46923 0.47129 0.48072 0.48643 0.49005 0.49719 0.50733 0.51342 0.51444 0.53237 0.53708 0.54161 0.55160 0.55637 0.56655 0.57201 0.59720 0.60338 0.60718 0.61281 0.61530 0.62005 0.62846 0.65003 0.65546 0.66121 0.66353 0.67307 0.69462 0.69855 0.70623 0.71269 0.72688 0.72831 0.74544 0.76142 0.76480 0.79186 0.79618 0.80522 0.81398 0.82340 0.83422 0.85140 0.86648 0.87348 0.88006 0.89420 0.89770 0.91616 0.92093 0.92521 0.93692 0.93946 0.95475 0.96191 0.97020 0.98252 0.98813 0.99556 1.02393 1.02459 1.03145 1.03677 1.04637 1.05868 1.07426 1.07711 1.08423 1.09001 1.11165 1.12603 1.13590 1.14269 1.16011 1.16922 1.17336 1.19648 1.19905 1.20057 1.21879 1.25651 1.28145 1.29548 1.30496 1.32094 1.34660 1.35006 1.37822 1.39870 1.45331 1.47751 1.50514 1.53001 1.67053 1.68418 1.70826 1.74227 1.78824 1.82170 22.26997 22.27566 22.40976 22.47908 22.48462 22.49593 22.51122 22.54032 22.54827 22.56950 22.58612 22.59251 22.61992 22.64030 22.64982 22.65872 22.66443 22.67042 22.68321 22.68684 22.76535 22.77035 31.53441 41.49623 41.52201 41.53965 41.54362 41.56983 41.58844 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 O O O O O O N 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 -0.303488 -0.186325 -0.258603 -0.257394 -0.278079 -0.322081 -0.473612 -0.024727 -0.484107 -0.354742 -0.441433 -0.518159 0.176917 0.198305 0.202620 0.355916 0.214148 0.026247 -0.325727 -0.347559 -0.311099 -0.305212 -0.215706 -0.247123 0.226111 -0.221190 -0.232016 -0.221363 -0.497299 0.264754 0.265106 0.230713 0.282548 0.213333 0.234960 0.282210 0.241057 0.382753 0.310329 0.273625 0.268727 0.286026 0.231306 0.234313 0.232353 0.231754 0.231256 0.236314 0.244978 0.248365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.303488 -0.186325 -0.258603 -0.257394 -0.278079 -0.322081 -0.090859 0.240027 0.011712 -0.072194 0.006861 0.005108 0.176917 0.198305 0.202620 0.355916 0.214148 0.026247 -0.015399 -0.078832 -0.025073 -0.031587 0.015600 -0.012811 0.226111 0.011163 -0.000262 0.009893 0.232357 0.00000 -1.71751543e+00 6.80176301e-01 8.04937248e-01 2.99616863e+02 -4.49908298e+01 2.32400815e+02 -8.63923711e+00 -4.12331055e+01 2.46598030e+02 -10.6862 -2.8983 -0.0005 -0.0002 0.0004 3.7805 7.9140 15.8892 30.1112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9737 15.6453 29.9669 32.8838 40.5393 61.2685 65.7636 69.5224 92.8240 96.3372 102.3437 109.4400 125.2903 135.4736 158.5012 165.7353 179.8682 202.8173 212.7639 246.9098 261.4083 285.8463 296.6038 317.1806 338.0373 355.0093 385.1519 396.0881 398.9974 403.9438 436.0988 439.3512 465.3858 477.4990 494.8444 501.6318 530.6604 568.9589 606.8548 613.8102 634.5760 655.2439 657.6056 679.1154 682.2092 701.3633 711.0324 737.1688 756.0237 761.5188 779.1252 787.0405 794.4106 798.5157 831.0091 838.7539 864.3555 872.8197 889.7933 903.2959 913.7528 920.4902 927.8694 944.4222 956.4449 981.2715 989.5327 990.1274 996.7445 1007.3541 1009.1423 1018.2433 1041.5609 1046.3290 1047.2840 1058.1876 1062.1651 1087.7603 1100.5721 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