Gaussian 09 GINC-KIMIK2025 CBGUSER 000180745 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15460.inp" -scrdir="/scratch/" chk=000180745.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180745 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 17 24 14 42 20 25 18 11 22 23 7 8 9 10 11 26 27 12 14 13 15 17 28 29 30 16 19 16 31 20 18 32 33 18 21 34 21 35 36 37 38 39 40 41 43 44 45 46 47 48 1.3784 1.451 1.3735 1.0004 1.382 1.4482 1.2144 1.5013 1.4937 1.4936 1.5617 1.5306 1.5322 1.5089 1.5363 1.1129 1.107 1.4219 1.4004 1.4668 1.347 1.3465 1.0962 1.1103 1.1132 1.4664 1.3988 1.342 1.0899 1.4266 1.4733 1.0914 1.0914 1.5029 1.4009 1.09 1.3881 1.0859 1.0997 1.1017 1.1016 1.1024 1.1016 1.0995 1.0953 1.0936 1.0957 1.094 1.0982 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 14 20 11 11 22 7 7 7 8 8 9 6 6 6 11 11 26 6 6 12 6 6 13 6 6 17 5 5 5 7 7 29 8 8 16 9 9 16 2 2 8 9 9 18 12 12 13 1 1 10 4 4 15 12 12 21 3 3 14 19 19 20 5 5 5 36 36 37 5 5 5 39 39 40 1 1 1 43 43 44 3 3 3 46 46 47 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 42 25 22 23 23 8 9 10 9 10 10 11 26 27 26 27 27 12 14 14 13 15 15 17 28 28 7 29 30 29 30 30 16 19 19 16 31 31 8 20 20 18 32 32 13 33 33 10 18 18 15 17 17 21 34 34 14 21 21 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 118.0541 111.1686 117.3872 110.9944 110.5454 110.1614 105.9385 108.4344 109.2197 111.1119 111.6069 110.3707 113.8792 108.5277 109.1669 108.8236 110.4269 105.6748 120.5881 122.3872 116.9087 117.3958 122.5529 120.0503 123.6854 116.8043 119.4408 108.0402 113.0815 109.2364 110.9412 109.0988 106.3762 119.6052 121.3376 119.0261 120.3501 117.1733 122.4079 119.372 119.5967 121.015 123.2345 122.3492 114.399 121.3879 116.8601 121.7487 114.8319 123.0909 122.0769 122.7327 123.7732 113.4927 121.2434 119.8781 118.8781 111.7852 127.1358 121.0755 118.1676 120.0914 121.7354 114.943 108.7698 109.1192 108.3401 108.2924 107.0986 108.8424 108.986 115.0397 106.9031 108.4696 108.3006 110.3535 110.437 101.4254 110.6271 111.8965 111.7754 110.1343 101.6643 110.2631 111.1017 112.0873 111.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 17 42 42 25 25 20 20 20 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 26 26 26 27 27 27 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 6 6 28 28 8 8 19 19 8 8 16 16 9 9 31 31 2 2 8 8 9 9 32 32 1 1 10 10 12 12 34 34 3 3 14 14 1 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 17 17 24 24 24 14 14 20 20 25 25 25 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 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 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 10 18 43 44 45 8 20 14 21 46 47 48 7 29 30 7 29 30 36 37 38 36 37 38 39 40 41 39 40 41 11 26 27 11 26 27 11 26 27 12 14 12 14 12 14 13 15 13 15 13 15 17 28 17 28 17 28 5 29 30 5 29 30 5 29 30 16 19 16 19 2 20 2 20 16 31 16 31 18 32 18 32 1 18 1 18 13 33 13 33 21 34 21 34 12 33 12 33 3 21 3 21 4 17 4 17 4 15 4 15 20 35 20 35 19 35 19 35 -179.1662 1.0389 61.3758 -61.2547 -179.8879 -176.6431 4.8112 -177.0489 3.6289 -63.3827 178.7626 60.83 -83.6059 39.5826 157.8318 153.8413 -82.9702 35.279 -63.864 174.4963 57.979 58.911 -62.7287 -179.2461 -61.9299 -178.1807 60.0001 175.0321 58.7812 -63.038 177.5513 56.1846 -58.5337 -63.1052 175.5281 60.8098 57.2117 -64.155 -178.8733 98.2353 -77.7275 -19.3319 164.7053 -142.9919 41.0453 -80.9159 99.4581 35.1231 -144.5029 159.4859 -20.1401 -100.9255 76.0169 142.2749 -40.7827 18.1967 -164.861 178.0571 53.5778 -63.2928 -60.7407 174.7799 57.9093 54.8255 -69.6539 173.4756 -3.5212 178.5272 172.656 -5.2956 3.1841 -178.2915 -172.9188 5.6057 -29.2717 153.6691 150.3641 -26.6951 5.2369 -176.3604 -174.3795 4.0232 178.7469 -1.4559 1.8808 -178.322 12.6876 -166.6684 -169.3133 11.3307 1.6879 -178.5364 -176.2752 3.5004 4.1584 -176.5172 -178.9406 0.3838 -3.2368 176.1324 178.2421 -2.3888 -167.713 12.6967 13.7687 -165.8216 -14.4969 165.0885 165.7228 -14.6918 1.7425 -179.106 -178.0354 1.1161 177.8558 -1.281 -1.4094 179.4538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16761 LenP2D= 52168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.09D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00323 0.00398 0.00455 0.00502 0.00557 0.00713 0.00886 0.01022 0.01061 0.01161 0.01367 0.01475 0.01580 0.01631 0.01720 0.01909 0.01929 0.01931 0.01960 0.01999 0.02021 0.02047 0.02078 0.02091 0.02109 0.02169 0.02185 0.02249 0.02328 0.03396 0.04069 0.04346 0.04765 0.04858 0.05394 0.06840 0.06873 0.07265 0.07289 0.07897 0.08601 0.08988 0.09213 0.10039 0.10116 0.10609 0.10742 0.12424 0.12672 0.14045 0.15355 0.15747 0.15851 0.15903 0.15933 0.15986 0.15996 0.15999 0.15999 0.16000 0.16002 0.16004 0.16010 0.16013 0.16028 0.16083 0.16137 0.16175 0.16661 0.17734 0.18157 0.18764 0.22004 0.22085 0.22520 0.23091 0.23590 0.23967 0.24152 0.24403 0.24758 0.24922 0.24987 0.25398 0.25707 0.26274 0.27539 0.27820 0.28886 0.29599 0.31010 0.31642 0.32306 0.32456 0.32568 0.32616 0.32952 0.33171 0.33374 0.33430 0.33499 0.33511 0.33635 0.33732 0.33808 0.33882 0.34083 0.34193 0.34239 0.34341 0.34354 0.34400 0.34600 0.34660 0.34778 0.34819 0.35043 0.35293 0.35491 0.36559 0.37513 0.38971 0.39369 0.41300 0.43506 0.44964 0.45121 0.47159 0.47645 0.48191 0.49466 0.51683 0.52334 0.55146 0.57219 0.58669 0.85282 RFO step: Lambda=-7.78449906D-08. 1 2 0.00081391 0.00000050 0.00000036 0.00000006 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 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 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 2.65237 2.79863 2.64970 1.88278 2.66388 2.76760 2.42209 2.80303 2.79049 2.79266 3.06048 2.92955 2.89180 2.86374 2.91337 2.08852 2.09022 2.72023 2.66740 2.74704 2.60793 2.58795 2.06370 2.11588 2.08799 2.75990 2.68045 2.59575 2.07156 2.70307 2.77041 2.07385 2.07258 2.82677 2.66271 2.07008 2.65336 2.06641 2.11890 2.08773 2.08513 2.08637 2.08840 2.11650 2.08071 2.09278 2.08030 2.09056 2.07764 2.09037 2.06179 1.88163 2.06026 1.97507 1.95369 1.95225 1.78919 1.86903 1.87891 1.96127 2.00293 1.94850 2.01912 1.86451 1.85641 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0.00002 -0.00002 0.00003 0.00029 0.00013 -0.00245 -0.00263 -0.00258 -0.00003 -0.00004 0.00045 0.00051 -0.00035 -0.00035 -0.00038 0.00139 0.00125 0.00129 0.00138 0.00124 0.00129 -0.00070 -0.00066 -0.00074 -0.00074 -0.00071 -0.00078 -0.00034 -0.00044 -0.00042 -0.00028 -0.00037 -0.00035 -0.00056 -0.00048 -0.00048 -0.00052 -0.00045 -0.00044 -0.00051 -0.00044 -0.00043 -0.00003 0.00008 -0.00014 -0.00003 -0.00014 -0.00003 -0.00004 -0.00011 0.00007 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00066 0.00082 0.00074 0.00052 0.00068 0.00060 0.00053 0.00069 0.00061 0.00010 0.00009 -0.00001 -0.00002 -0.00009 -0.00008 0.00002 0.00002 0.00004 0.00002 0.00011 0.00009 -0.00010 -0.00008 -0.00017 -0.00015 -0.00007 0.00010 -0.00006 0.00011 0.00002 -0.00009 0.00003 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 0.00002 -0.00007 0.00005 0.00006 0.00000 0.00005 -0.00001 0.00007 0.00021 0.00005 0.00019 0.00010 -0.00004 -0.00006 -0.00021 0.00001 0.00001 0.00003 0.00003 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-0.00002 -0.00003 -0.00010 -0.00001 -0.00006 0.00003 0.00016 0.00006 0.00009 -0.00001 0.00014 0.00028 0.00004 0.00018 0.00003 -0.00012 0.00005 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00002 0.00002 2.65236 2.79865 2.64974 1.88278 2.66390 2.76760 2.42212 2.80300 2.79048 2.79278 3.06073 2.92949 2.89175 2.86371 2.91328 2.08847 2.09023 2.72019 2.66738 2.74708 2.60790 2.58794 2.06371 2.11587 2.08798 2.75989 2.68044 2.59574 2.07155 2.70307 2.77039 2.07386 2.07259 2.82680 2.66271 2.07008 2.65336 2.06641 2.11893 2.08771 2.08515 2.08636 2.08839 2.11653 2.08075 2.09280 2.08029 2.09058 2.07764 2.09038 2.06167 1.88160 2.06023 1.97497 1.95375 1.95234 1.78923 1.86915 1.87873 1.96126 2.00293 1.94854 2.01911 1.86442 1.85652 1.89250 1.93551 1.89115 2.07740 2.15477 2.04203 2.06778 2.11066 2.10439 2.16405 2.04718 2.06729 1.94173 1.94772 1.87516 1.92112 1.90603 1.86970 2.09415 2.11224 2.07680 2.10467 2.06712 2.10634 2.13634 2.03371 2.11290 2.16351 2.10245 2.01689 2.13085 2.05103 2.09975 2.04758 2.11609 2.11560 2.12153 2.15137 2.01020 2.11797 2.07614 2.08907 1.95856 2.20322 2.12122 2.05817 2.10489 2.12005 1.97244 1.91066 1.92751 1.88538 1.88580 1.87929 1.91288 1.91307 1.98016 1.88638 1.88496 1.88394 1.93206 1.92531 1.82455 1.92359 1.94112 1.91516 1.93375 1.84001 1.93285 1.91790 1.91954 1.91843 2.44366 -0.79174 1.06789 -1.06589 -3.12358 -3.14011 0.02472 -3.12695 0.03485 -1.08389 3.12526 1.05107 -1.19442 0.95875 3.00338 2.86329 -1.26673 0.77791 -1.06511 3.11587 1.04961 1.16110 -0.94110 -3.00736 -0.98194 -3.04954 1.12644 3.06370 0.99610 -1.11110 -3.01479 1.16012 -0.85706 -0.94771 -3.05598 1.21003 1.14984 -0.95843 -2.97561 1.58187 -1.41166 -0.41904 2.87061 -2.67016 0.61950 -1.39091 1.72240 0.56078 -2.60910 2.83989 -0.32998 -1.75463 1.28150 2.54940 -0.69765 0.29197 -2.95508 -2.82075 1.29414 -0.75385 -0.72771 -2.89601 1.33919 1.34665 -0.82165 -2.86964 0.09044 -3.05174 3.09346 -0.04872 -0.05361 3.06372 -3.04992 0.06741 -0.37734 2.87133 2.79243 -0.24208 0.14959 -3.02093 -3.02087 0.09179 2.98467 -0.06314 -0.05032 -3.09814 0.13846 -3.06274 -3.00255 0.07943 0.00315 -3.13601 -3.13902 0.00500 0.00764 -3.07271 3.03973 -0.04062 -0.04588 3.07659 3.11861 -0.04211 -3.05420 0.10158 0.11504 -3.01237 -0.03472 3.09242 3.00941 -0.14663 0.02440 -3.13057 -3.11964 0.00858 3.11412 -0.01398 -0.00552 -3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.003834 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588269e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 17 24 14 42 20 25 18 11 22 23 7 8 9 10 11 26 27 12 14 13 15 17 28 29 30 16 19 16 31 20 18 32 33 18 21 34 21 35 36 37 38 39 40 41 43 44 45 46 47 48 1.4036 1.481 1.4022 0.9963 1.4097 1.4646 1.2817 1.4833 1.4767 1.4778 1.6195 1.5503 1.5303 1.5154 1.5417 1.1052 1.1061 1.4395 1.4115 1.4537 1.3801 1.3695 1.0921 1.1197 1.1049 1.4605 1.4184 1.3736 1.0962 1.4304 1.466 1.0974 1.0968 1.4959 1.409 1.0954 1.4041 1.0935 1.1213 1.1048 1.1034 1.1041 1.1051 1.12 1.1011 1.1075 1.1008 1.1063 1.0994 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 14 20 11 11 22 7 7 7 8 8 9 6 6 6 11 11 26 6 6 12 6 6 13 6 6 17 5 5 5 7 7 29 8 8 16 9 9 16 2 2 8 9 9 18 12 12 13 1 1 10 4 4 15 12 12 21 3 3 14 19 19 20 5 5 5 36 36 37 5 5 5 39 39 40 1 1 1 43 43 44 3 3 3 46 46 47 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 42 25 22 23 23 8 9 10 9 10 10 11 26 27 26 27 27 12 14 14 13 15 15 17 28 28 7 29 30 29 30 30 16 19 19 16 31 31 8 20 20 18 32 32 13 33 33 10 18 18 15 17 17 21 34 34 14 21 21 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 118.1317 107.8095 118.0442 113.1634 111.938 111.8559 102.513 107.0876 107.6533 112.3727 114.7594 111.641 115.687 106.8284 106.3646 108.4328 110.8948 108.3571 119.0249 123.4632 116.9975 118.4761 120.9311 120.5726 123.9923 117.2912 118.4495 111.2603 111.6021 107.4333 110.0742 109.1999 107.1219 119.9874 121.0233 118.9893 120.59 118.4363 120.6843 122.4013 116.5231 121.0619 123.9612 120.4617 115.5579 122.0883 117.5159 120.3074 117.3129 121.2465 121.2165 121.5572 123.2625 115.1751 121.3509 118.9542 119.6948 112.2181 126.2349 121.5368 117.924 120.6012 121.4703 113.0158 109.4722 110.4402 108.0236 108.0478 107.6712 109.5981 109.6094 113.4558 108.0799 108.0023 107.9429 110.6996 110.318 104.5381 110.206 111.2211 109.7292 110.7954 105.4254 110.7449 109.8867 109.9826 109.9164 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 17 17 17 42 42 25 25 20 20 20 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 26 26 26 27 27 27 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 6 6 28 28 8 8 19 19 8 8 16 16 9 9 31 31 2 2 8 8 9 9 32 32 1 1 10 10 12 12 34 34 3 3 14 1 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 17 17 24 24 24 14 14 20 20 25 25 25 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 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 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 10 18 43 44 45 8 20 14 21 46 47 48 7 29 30 7 29 30 36 37 38 36 37 38 39 40 41 39 40 41 11 26 27 11 26 27 11 26 27 12 14 12 14 12 14 13 15 13 15 13 15 17 28 17 28 17 28 5 29 30 5 29 30 5 29 30 16 19 16 19 2 20 2 20 16 31 16 31 18 32 18 32 1 18 1 18 13 33 13 33 21 34 21 34 12 33 12 33 3 21 3 21 4 17 4 17 4 15 4 15 20 35 20 35 19 35 19 139.9946 -45.381 61.2676 -60.984 -178.8821 -179.9192 1.4159 -179.176 1.9761 -62.0877 179.0797 60.2383 -68.508 54.8722 172.0166 163.9859 -72.634 44.5104 -60.9731 178.5786 60.1946 66.576 -53.8723 -172.2563 -56.2454 -174.7062 64.5582 175.5512 57.0905 -63.6452 -172.6676 66.5324 -49.0454 -54.2354 -175.0353 69.3869 65.9446 -54.8554 -170.4332 90.6328 -80.884 -24.0019 164.4812 -152.9797 35.5034 -79.693 98.686 32.1244 -149.4966 162.7078 -18.9133 -100.5326 73.4255 146.0666 -39.9753 16.7256 -169.3163 -161.5985 74.1531 -43.1804 -41.6688 -165.9173 76.7492 77.1849 -47.0635 -164.397 5.1794 -174.8539 177.2405 -2.7928 -3.0662 175.5392 -174.7424 3.863 -21.6207 164.517 159.9943 -13.868 8.5885 -173.0753 -173.0665 5.2697 171.0118 -3.6142 -2.8811 -177.5071 7.9291 -175.4814 -172.0383 4.5512 0.1816 -179.679 -179.8514 0.288 0.4434 -176.0529 174.167 -2.3293 -2.6378 176.272 178.6782 -2.4121 -175.0006 5.8038 6.5891 -172.6065 -1.9906 177.1896 172.4237 -8.396 1.3982 -179.3683 -178.7422 0.4913 178.4311 -0.7954 -0.3176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.441475 0.000000 6.710335 2.620335 0.000000 2.946818 6.338653 8.580913 0.000000 5.703701 5.198435 7.412523 5.574082 0.000000 3.729787 2.896402 4.890032 4.175236 3.884180 0.000000 4.527504 3.241341 5.352987 4.850091 2.458210 1.561721 0.000000 4.735466 2.394742 3.639738 5.530808 4.920325 1.530638 2.468739 0.000000 4.202712 4.379883 6.129333 3.576194 4.384562 1.532173 2.509948 2.525836 0.000000 2.296047 2.746178 5.065964 3.594905 4.381658 1.508850 2.503402 2.514034 2.496725 0.000000 4.382870 4.387509 6.738117 4.247045 1.501297 2.596506 1.536336 3.879667 3.059077 3.003316 0.000000 5.902217 3.665799 4.153960 6.246303 5.725601 2.565053 3.387990 1.421867 2.848394 3.755445 4.780760 0.000000 5.637490 5.149027 6.415484 4.799428 5.053253 2.562646 3.252198 2.881279 1.466775 3.822652 3.997950 2.449759 0.000000 5.001962 1.373548 2.325610 6.434380 5.493058 2.569128 3.200103 1.400435 3.837482 2.984817 4.607945 2.405258 4.278002 0.000000 3.775779 5.266367 7.197956 2.362319 4.798655 2.526455 3.406460 3.722130 1.347000 2.831050 3.400307 4.117627 2.438153 4.925209 0.000000 6.301640 4.879902 5.616934 5.937352 5.677055 2.926597 3.626931 2.496455 2.437536 4.273345 4.745364 1.466436 1.341994 3.751330 3.605102 0.000000 1.378370 4.015298 6.308714 2.400619 4.833568 2.518601 3.424607 3.708265 2.835366 1.346502 3.386880 4.778460 4.284080 4.289170 2.488958 5.021223 0.000000 2.533923 5.230304 7.422177 1.214438 4.941281 2.981728 3.808003 4.316449 2.482030 2.494248 3.493188 5.065300 3.819821 5.242552 1.473331 4.864540 1.502933 0.000000 6.979838 4.157081 3.711323 7.553354 6.891536 3.858169 4.591626 2.459072 4.228919 4.894157 6.060352 1.398778 3.694719 2.785949 5.460574 2.469322 5.975348 6.372235 0.000000 6.259622 2.420223 1.381963 7.729157 6.724678 3.880615 4.477824 2.460762 4.963649 4.353935 5.949791 2.782048 5.101588 1.426623 6.108105 4.245741 5.613484 6.533208 2.392736 0.000000 7.145612 3.692420 2.480467 8.224662 7.355225 4.395559 5.063063 2.865149 5.132865 5.153419 6.582008 2.439649 4.884365 2.450775 6.340719 3.767226 6.342654 7.023467 1.400912 1.388075 0.000000 6.835584 6.197093 8.163061 6.198587 1.493652 4.523108 3.152157 5.440363 4.654503 5.356931 2.468136 5.910359 4.927381 6.211547 5.117327 5.558088 5.795871 5.600359 7.046359 7.322336 7.707825 0.000000 5.947397 6.154047 8.520506 5.785541 1.493635 5.014527 3.743556 6.184182 5.473348 5.159675 2.461457 7.100393 6.304096 6.667997 5.596675 7.051532 5.333504 5.420479 8.294477 7.954533 8.698480 2.449454 0.000000 1.451025 5.892199 8.124360 2.669301 6.566006 4.942427 5.700846 6.047354 5.095077 3.627627 5.286852 7.112575 6.509348 6.417819 4.318700 7.331933 2.426241 2.881520 8.230040 7.659308 8.482190 7.636993 6.581168 0.000000 8.048017 4.066502 1.448239 9.916554 8.758159 6.227547 6.708224 4.869083 7.365036 6.458710 8.133076 5.090197 7.484510 3.668118 8.461843 6.527142 7.674250 8.755086 4.289338 2.418372 2.892697 9.425857 9.898711 9.434535 0.000000 4.731396 2.583632 4.733450 5.612767 2.692331 2.186783 1.112879 2.646963 3.470417 2.765970 2.168445 3.743454 4.195958 2.858804 4.375163 4.324323 3.864219 4.574260 4.729475 4.091108 4.898031 3.623328 3.866227 6.016550 6.104298 0.000000 5.559013 3.879422 5.585697 5.568131 2.666160 2.190780 1.106962 2.674720 2.744100 3.459402 2.184673 3.152343 2.958615 3.531657 3.812212 3.173588 4.373364 4.537489 4.285020 4.590039 4.919815 2.828402 4.128220 6.699150 6.828419 1.769049 0.000000 2.482177 1.982602 4.398597 4.498059 4.775145 2.229360 2.961658 2.731746 3.488197 1.096210 3.586498 4.109209 4.697787 2.644213 3.923562 4.922858 2.113236 3.487766 5.035662 3.957317 4.990621 5.897512 5.490766 3.931055 5.807862 2.794260 3.940494 0.000000 4.482696 5.149348 7.435963 3.606893 2.189469 2.817334 2.193757 4.220691 2.682391 3.296980 1.110342 4.919789 3.577570 5.187834 2.722404 4.577658 3.362381 2.981324 6.280780 6.515420 6.992648 2.627138 2.950479 5.177204 8.810624 3.100806 2.604539 4.123112 0.000000 3.579005 4.240645 6.778635 3.882602 2.143474 2.865417 2.172293 4.207769 3.506768 2.673059 1.113242 5.315594 4.696426 4.738155 3.609113 5.450782 2.850786 3.233612 6.573424 6.142835 6.947048 3.397001 2.526594 4.450818 8.215890 2.478890 3.095345 3.118304 1.780218 0.000000 6.290841 6.201728 7.491457 4.940418 5.402396 3.504506 4.000172 3.965843 2.190801 4.681451 4.454981 3.457297 1.089943 5.362407 2.691501 2.134659 4.931079 4.160312 4.597407 6.166199 5.864172 5.035073 6.574027 6.991059 8.533386 5.025293 3.612674 5.633675 3.809323 5.218246 0.000000 4.636210 6.320301 8.137953 2.592282 5.473674 3.533709 4.314168 4.609821 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4.997148 2.119675 3.480673 5.217259 4.130385 5.196160 5.667742 5.490993 3.852073 6.046435 2.680386 3.882509 0.000000 5.047657 5.555999 7.547622 4.342660 2.162575 3.050276 2.194416 4.286710 2.835206 3.754592 1.119675 4.748006 3.425095 5.324818 3.040369 4.312966 3.960910 3.590721 6.050240 6.523701 6.851520 2.726321 2.846380 6.182480 8.854787 3.085781 2.465354 4.519795 0.000000 3.540496 4.746828 7.109291 3.647592 2.098341 2.791879 2.172106 4.218985 3.148712 2.723213 1.104916 5.159694 4.291990 4.951074 3.112857 5.129568 2.760576 2.901891 6.467283 6.317276 6.985678 3.394975 2.555271 4.799528 8.525835 2.601810 3.085712 3.316549 1.789681 0.000000 6.353719 6.345926 7.568131 4.976987 5.694424 3.543505 4.099869 4.011484 2.198296 4.714286 4.410450 3.475444 1.096223 5.419083 2.699383 2.150659 4.963794 4.164852 4.622803 6.209541 5.899780 5.826801 6.558522 7.042492 8.615772 5.151671 3.802967 5.677025 3.712447 4.813172 0.000000 4.684101 6.434289 8.282287 2.615009 5.488106 3.535226 4.300347 4.680722 2.155119 3.934641 4.076858 4.865310 2.695053 5.965017 1.097437 4.033038 3.479375 2.177578 6.217974 7.108061 7.233798 6.174943 5.931987 5.087217 9.542282 5.279356 4.621486 5.025815 3.482170 3.890978 2.471179 0.000000 7.554435 5.901495 6.257141 6.968665 6.543343 4.017125 4.520697 3.483766 3.455237 5.427767 5.473790 2.194522 2.147138 4.622124 4.580419 1.096763 6.191096 5.908216 2.669535 4.851659 4.076443 6.352903 7.757006 8.405844 6.994085 5.293884 3.832298 6.075880 5.102151 6.109048 2.486791 4.738150 0.000000 8.257540 5.304724 4.665875 8.444984 7.516926 4.747286 5.276517 3.470554 4.891505 5.987003 6.626688 2.171719 4.041106 3.907391 6.182624 2.675646 7.062030 7.246249 1.095440 3.407832 2.171326 7.295343 8.909762 9.185798 5.022077 5.624437 4.609988 6.249519 6.617325 7.251408 4.725130 6.626637 2.396605 0.000000 8.552394 4.591741 2.815677 9.532081 8.232677 5.532889 6.014624 3.987027 6.264095 6.384048 7.542807 3.455893 5.894987 3.470678 7.556697 4.659161 7.638752 8.272561 2.179415 2.184110 1.093499 8.126812 9.677813 9.537775 2.654217 5.898599 5.574588 6.210259 7.882974 8.056817 6.798026 8.254775 4.759498 2.508393 0.000000 7.257473 6.771864 8.367546 6.853361 2.175440 4.981251 3.537812 5.750376 5.074367 5.837317 2.793145 5.989376 5.205893 6.532501 5.561122 5.649522 6.310495 6.145295 6.971075 7.458949 7.672567 1.121275 2.810375 8.523160 9.504454 3.977671 3.237059 6.314450 2.576381 3.744542 5.437161 5.905709 6.156516 7.402153 8.548642 0.000000 7.521809 6.665977 8.234962 7.729483 2.118658 5.629495 4.021829 6.283118 6.147016 6.232502 3.417864 6.764870 6.492128 6.713772 6.685163 6.777445 6.816012 6.995773 7.614896 7.592005 8.021436 1.104777 2.649157 8.895290 9.343384 3.963062 3.915096 6.421857 3.748133 4.206285 6.921809 7.224599 7.370907 8.180052 8.844891 1.801210 0.000000 6.927174 5.417235 6.786196 7.171983 2.129806 4.297084 2.723849 4.706874 4.867785 5.192380 2.739958 5.050302 5.046567 5.204879 5.686707 5.129779 6.008359 6.226503 5.847435 6.001309 6.307897 1.103403 3.402819 8.322407 7.869314 2.786924 2.302552 5.424497 3.071299 3.760502 5.602936 6.289710 5.708654 6.398496 7.135471 1.800379 1.782724 0.000000 4.918263 6.366836 8.727732 5.119750 2.120712 5.009267 4.001157 6.308068 5.402827 4.784066 2.675003 7.254546 6.418584 6.823748 5.228724 7.231627 4.662946 4.810824 8.476427 8.131235 8.889451 3.398862 1.104060 6.068124 10.117959 4.050021 4.735366 5.077215 3.205993 2.297934 6.807857 5.811422 8.134894 9.252721 9.914047 3.822760 3.647974 4.228588 0.000000 6.557760 7.100987 9.187359 6.765962 2.121668 5.959093 4.590882 7.032636 6.417064 6.040604 3.406336 7.826174 7.173577 7.476549 6.497492 7.808784 6.193319 6.350863 8.909234 8.626746 9.296679 2.676601 1.105136 7.791436 10.471753 4.525125 5.012399 6.242666 3.848076 3.572380 7.545822 7.030637 8.589283 9.611413 10.241102 3.151821 2.399177 3.653658 1.788182 0.000000 6.179745 7.313531 9.474856 5.635478 2.180824 5.447446 4.286474 6.707411 5.480644 5.667596 2.805988 7.344042 6.162563 7.462760 5.347217 7.022973 5.602785 5.349978 8.567304 8.686812 9.198371 2.793064 1.120006 7.268784 10.802660 4.647639 4.665514 6.173801 2.747730 2.953274 6.325496 5.668474 7.759784 9.172706 10.199622 2.694808 3.077789 3.826883 1.799357 1.799547 0.000000 5.338258 0.996325 1.985925 7.430448 6.131208 3.998602 4.354319 3.263239 5.451209 3.791817 5.632570 4.380739 6.146361 1.952763 6.355422 5.715882 5.014760 6.274929 4.567459 2.369086 3.771080 6.706481 7.304730 6.485629 3.371811 3.626655 4.763301 2.934711 6.490992 5.670033 7.237004 7.409159 6.570263 5.641519 4.466882 7.529382 7.272577 6.054632 7.145768 7.782904 8.144599 0.000000 2.135035 6.577430 8.914293 2.252298 6.861472 5.289254 6.146430 6.498332 5.205694 4.110886 5.815104 7.518238 6.543496 7.021836 4.215730 7.529734 2.788899 2.803193 8.758044 8.340407 9.136862 8.208583 6.835637 1.101064 10.300992 6.439082 7.112280 4.566084 6.052325 4.813714 6.876605 4.679432 8.520998 9.565808 10.167273 8.457846 8.976086 8.488761 5.986368 7.755297 7.025035 7.349769 0.000000 2.135113 5.718883 7.800014 3.378812 7.430010 5.019099 6.181711 5.872211 5.173094 3.745134 6.298867 6.918149 6.455564 6.171206 4.520630 7.181940 2.784027 3.333673 7.982356 7.346164 8.182860 8.708777 7.718662 1.107451 9.101747 6.348869 7.107494 3.968945 6.662920 5.424675 6.968993 5.159589 8.171518 8.828262 9.138779 9.069519 9.521536 8.768157 6.944601 8.625195 8.063133 6.368007 1.811388 0.000000 2.055150 6.209364 8.510357 3.887454 7.297404 5.794495 6.590815 6.803492 6.154342 4.351838 6.442903 8.017795 7.560319 6.964128 5.463523 8.341548 3.340210 4.058675 9.122783 8.220381 9.226076 8.707011 7.321135 1.100849 9.866118 6.581881 7.638837 4.361471 6.955315 5.423904 8.092331 6.146582 9.391082 10.047032 10.203222 9.166938 9.362067 8.916052 6.381922 8.094760 7.754162 6.801894 1.817057 1.805939 0.000000 9.093684 4.580858 2.125844 10.671289 8.671919 6.607730 6.797933 5.187699 7.726400 7.131248 8.297268 5.225681 7.681651 4.098223 8.976015 6.597328 8.460735 9.410752 4.271181 2.786322 2.918518 8.605741 10.081604 10.180983 1.106279 6.281636 6.530228 6.600716 8.903919 8.749539 8.688973 9.840424 6.890301 4.820272 2.441387 9.277730 9.092411 7.604712 10.267165 10.445141 10.811688 3.987003 10.970201 9.881333 10.628580 0.000000 8.769898 4.421247 2.051890 10.738192 9.186655 7.008097 7.351173 5.727168 8.260198 7.153545 8.796668 6.119748 8.488207 4.407480 9.365237 7.569923 8.397188 9.538993 5.396908 3.341130 4.002128 9.373224 10.495180 9.752779 1.099442 6.698458 7.345394 6.421618 9.535268 9.046306 9.548534 10.314612 8.035207 6.114885 3.749256 10.154790 9.833045 8.475220 10.503672 10.853043 11.321218 3.567365 10.660520 9.414596 10.044533 1.805574 0.000000 8.741068 4.590652 2.125138 10.339147 9.352412 6.605236 7.207440 5.156686 7.617739 6.954447 8.728459 5.213827 7.630196 4.081043 8.760818 6.591803 8.172239 9.124305 4.273628 2.772410 2.916987 9.495417 10.722030 9.622528 1.106178 6.804127 7.081434 6.441318 9.295609 9.021173 8.626820 9.603606 6.916091 4.835793 2.454913 10.119308 10.115613 8.562941 10.767660 11.223721 11.416028 4.009469 10.449927 9.145947 10.076534 1.812146 1.805819 0.000000 0.2722396 0.1497220 0.1340144 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= 282 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16689 LenP2D= 51745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.34D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1129.61310108300 -1129.68123467444 -0.068133591440 -1129.92525630843 -0.244021633991 -1129.96618349485 -0.040927186412 -1129.99992066884 -0.033737173996 -1130.00803639517 -0.008115726326 -1130.00986815922 -0.001831764055 -1130.00995356864 -0.000085409415 -1130.00996842527 -0.000014856631 -1130.01019402868 -0.000225603412 -1130.01020219113 -0.000008162454 -1130.01019539643 0.000006794700 -1130.01020309110 -0.000007694662 -1130.01020344611 -0.000000355018 -1130.01020345291 -0.000000006798 -1130.01020345328 -0.000000000368 -1130.01020345334 -0.000000000060 -1130.01020345333 0.000000000013 -1130.01020345 18 1.125645376164e+03 -7.148097679295e+03 2.636855452132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32879539e+00 -7.94878396e-01 -2.54441387e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000576413 0.004290002 -0.006131254 -0.003717958 0.011023525 -0.025605167 0.001724055 0.004446253 -0.008717688 0.078284777 0.032822857 0.024601630 0.016456059 0.003725550 0.008744249 -0.001844396 0.010816027 0.011715314 0.000738096 -0.007230206 -0.010877004 -0.003291228 0.000524139 0.002837230 -0.023802555 -0.017908762 -0.001317622 -0.015002039 -0.010888295 -0.005244050 -0.003917018 -0.002029313 -0.011636794 0.008579909 -0.004740583 0.010004257 0.028759631 0.005375086 -0.002133711 -0.002782918 -0.006501053 0.011899527 0.018798235 0.014198153 0.002548869 -0.025221854 -0.005062794 -0.006030960 0.002847195 -0.000899166 0.006488119 -0.073518806 -0.034602095 -0.022206259 -0.008615879 -0.004160694 0.002760058 0.016053669 0.001886338 -0.002546579 -0.006821714 -0.001951625 0.004718888 -0.012881137 0.000663723 -0.011612304 -0.013599158 -0.003269953 -0.008144707 0.001069466 0.009684677 -0.010041028 0.003375086 0.006265912 -0.013110199 0.003944939 0.001487619 0.004368090 0.000486161 0.000663531 0.002399235 0.005182734 -0.000533144 0.002461125 0.002687039 -0.002961463 0.000822205 -0.001229984 -0.006406027 0.000314625 0.000392684 -0.000449486 0.005895097 0.001317076 -0.003147356 0.003259027 -0.000917708 -0.001504011 0.003623806 -0.000079027 -0.002350965 0.003208715 -0.005358677 -0.000395566 -0.000069501 0.008654079 0.003376966 0.006342909 0.001002521 -0.001895566 -0.001296544 -0.000753365 -0.000691490 0.001586412 0.000063335 0.001968251 0.000043672 0.001072070 -0.002673837 -0.000816127 0.007407828 0.001658525 0.007781194 0.001828507 -0.003951766 0.005921562 0.005002687 0.003301448 0.000979201 0.003338569 0.004674496 0.005041366 0.004801466 0.007155453 0.000554780 -0.005575859 -0.005825259 0.000862611 -0.008832502 -0.000535878 0.000500843 -0.005527677 0.002557819 0.005252882 0.078284777 0.012641148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.03381532920 -1130.03382831948 -0.000012990287 -1130.03382564725 0.000002672230 -1130.03382849874 -0.000002851487 -1130.03382858608 -0.000000087336 -1130.03382858906 -0.000000002983 -1130.03382859063 -0.000000001568 -1130.03382859072 -0.000000000093 -1130.03382859079 -0.000000000066 -1130.03382859 9 1.124527223181e+03 -7.093035876320e+03 2.609867971002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823849 -18.796795 -18.766429 -18.730055 -13.981757 -9.981823 -9.978625 -9.974701 -9.968435 -9.948831 -9.945034 -9.932483 -9.929503 -9.926008 -9.924240 -9.919637 -9.919392 -9.917643 -9.913384 -9.908141 -9.902982 -9.901830 -9.901080 -9.899970 -9.895257 -1.003983 -0.970184 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1.093453 1.095271 1.106790 1.111255 1.130716 1.140787 1.146410 1.152711 1.156706 1.184816 1.196002 1.200998 1.212021 1.228762 1.264243 1.269022 1.286878 1.319999 1.334117 1.353529 1.356418 1.401134 1.437881 1.456706 1.529916 1.551299 1.723220 1.746315 1.775008 1.811709 22.287150 22.429485 22.489973 22.500734 22.531308 22.542527 22.563359 22.569256 22.587613 22.603467 22.607752 22.624902 22.676109 22.687512 22.728397 22.732714 22.751826 22.776391 22.784023 22.799793 31.543886 41.518991 41.542705 41.570544 41.592420 29.116898 29.116500 29.117213 29.117453 22.050040 15.954651 15.954013 15.958455 15.955210 15.955124 15.957635 15.953660 15.953785 15.953574 15.953918 15.953749 15.958433 15.954104 15.953719 15.957709 15.957632 15.956451 15.952370 15.957702 15.952339 2.460353 2.659786 2.480458 2.676173 1.727577 1.500105 1.543312 1.602572 1.616984 1.702920 1.622977 1.635255 1.680850 1.624081 1.417390 1.648406 1.615128 1.548448 1.643312 1.547662 1.495882 1.519296 1.523416 1.626842 1.388789 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57.408663 57.390834 57.405248 57.391082 57.391011 57.402669 57.406846 57.393115 57.400268 57.406725 57.405707 57.395517 57.388507 57.406896 57.407221 57.397699 57.407071 57.390644 57.388520 80.071326 105.844514 105.841129 105.843244 105.840401 1.124527223181D+03 PT14904.300S 2017-09-20T11:50:21.000+02:00 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.260736 -0.461089 -0.312703 -0.212188 -0.093736 -0.019569 -0.445983 0.250366 0.532356 -0.280095 -0.388995 0.392257 -0.457562 -0.007850 -0.601712 -0.406300 0.089433 0.047733 -0.485658 0.206370 -0.375574 -0.636022 -0.633423 -0.514446 -0.524119 0.266533 0.232431 0.325251 0.219490 0.232624 0.241694 0.270677 0.241662 0.240406 0.248562 0.198482 0.225434 0.224720 0.232921 0.218985 0.198984 0.389913 0.242199 0.224908 0.216427 0.230703 0.243976 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1.09345 1.09527 1.10679 1.11125 1.13072 1.14079 1.14641 1.15271 1.15671 1.18482 1.19600 1.20100 1.21202 1.22876 1.26424 1.26902 1.28688 1.32000 1.33412 1.35353 1.35642 1.40113 1.43788 1.45671 1.52992 1.55130 1.72322 1.74631 1.77501 1.81171 22.28715 22.42949 22.48997 22.50073 22.53131 22.54253 22.56336 22.56926 22.58761 22.60347 22.60775 22.62490 22.67611 22.68751 22.72840 22.73271 22.75183 22.77639 22.78402 22.79979 31.54389 41.51899 41.54271 41.57054 41.59242 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 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0.18839 1.17436 0.81431 0.74957 0.68752 0.67885 0.97114 0.98122 0.05500 0.19186 0.21522 0.50908 0.23268 0.51501 0.24499 0.50369 0.16833 0.51090 0.29876 0.51500 0.24143 0.51416 0.24393 0.51044 0.22989 0.51598 0.24550 0.51559 0.24590 0.51433 0.23966 0.50810 0.30674 0.51339 0.26690 0.51606 0.24802 0.51320 0.25038 0.51341 0.26889 0.50903 0.30343 0.46589 0.14089 0.50584 0.21990 0.51318 0.28039 0.51473 0.26076 0.51117 0.25931 0.51228 0.23990 0.51099 0.25779 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.286444 -0.462725 -0.334290 -0.264596 -0.081306 -0.100301 -0.433848 0.256525 0.580087 -0.301919 -0.362758 0.427990 -0.460879 -0.000597 -0.595851 -0.421683 0.133547 0.080028 -0.486751 0.200680 -0.366958 -0.627905 -0.618015 -0.527182 -0.519040 0.258237 0.239998 0.327985 0.190342 0.243568 0.241907 0.259677 0.238524 0.238502 0.246011 0.185165 0.219706 0.235927 0.236421 0.217708 0.187537 0.393220 0.274264 0.206429 0.224514 0.229517 0.247816 0.231218 0.00000 -3.10334325e+00 -1.24266414e+00 -8.73599110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8879 -3.1585 -0.2220 8.4997 -125.9998 -142.7018 -144.8899 -8.1650 2.9830 -6.4729 11.8641 -4.8380 -7.0261 -8.1650 2.9830 -6.4729 -297.4870 7.9596 13.6953 0.3864 -53.4091 -79.8300 -38.8837 -30.8663 -7.2043 5.8971 -5895.6396 -2897.2551 -2039.5756 -400.7655 82.9997 -138.2797 -115.2596 21.1568 -213.2159 -1669.6199 -1400.6785 -860.4795 -150.8632 -80.2448 -127.8581 0 -1130.0338286 7.883E-9 1.495E-5 8.8206478,-3.5969085,-5.2237393,-6.0704554,2.2177797,-4.8124517 C01 [X(C20H23N1O4)] -3.1033433 -1.2426641 -0.0873599 @ -0.000006761 0.000022283 -0.000018952 0.000018522 0.000015913 -0.000016961 -0.000006851 -0.000006285 -0.000026812 0.000010470 0.000022796 0.000002418 -0.000016378 -0.000004138 0.000022075 -0.000036064 0.000041275 0.000064058 0.000035081 -0.000054893 -0.000051948 -0.000007320 -0.000004470 0.000015941 0.000010066 0.000027149 -0.000014031 0.000019750 -0.000017149 -0.000004175 -0.000016750 0.000026780 0.000004156 -0.000002942 0.000004665 0.000000696 -0.000007662 -0.000009183 0.000014863 0.000009616 -0.000015714 0.000013685 -0.000006127 0.000003766 0.000004584 0.000014871 0.000009486 -0.000011357 -0.000033966 -0.000019213 -0.000007284 -0.000010008 -0.000015149 -0.000017209 0.000002658 0.000005338 -0.000005745 0.000002494 0.000000258 0.000028966 0.000003040 -0.000003078 -0.000001307 -0.000016747 -0.000007579 -0.000005131 0.000033724 0.000010504 -0.000026130 -0.000019197 -0.000003009 0.000014622 0.000000128 -0.000001236 -0.000001703 0.000001552 -0.000007803 0.000017014 -0.000002390 -0.000013453 -0.000009557 -0.000001157 0.000000133 -0.000008590 -0.000002705 0.000000658 -0.000017091 0.000002773 -0.000000172 0.000003439 -0.000005091 0.000007472 -0.000001477 -0.000006723 0.000005776 0.000001624 0.000000002 0.000003052 0.000004398 0.000001244 0.000000980 0.000000135 0.000001912 -0.000000426 0.000000107 0.000009338 0.000001494 0.000006080 -0.000001071 0.000004051 0.000009364 -0.000005719 0.000009049 0.000018888 0.000004355 -0.000004783 0.000004070 0.000004164 -0.000004190 0.000011664 0.000007782 -0.000001107 0.000006705 -0.000008332 -0.000001961 -0.000003844 0.000021708 -0.000004972 -0.000004308 -0.000013858 -0.000002443 -0.000014828 0.000013668 -0.000004021 -0.000002487 -0.000000904 -0.000005510 0.000000895 0.000004179 -0.000005262 -0.000000985 0.000001627 -0.000005681 0.000001465 318.2182999999998 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000180745 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17627.inp" -scrdir="/scratch/" chk=000180745-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180745 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000054 0.088909 0.024974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.6068493910 296 692 296 91 91 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 48 48 48 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 0 318.2182999999998 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577961 0.000000 7.031339 2.590751 0.000000 2.929988 6.498170 8.791291 0.000000 5.443160 5.358476 7.386748 5.683181 0.000000 3.796480 3.020389 4.963048 4.266024 3.950523 0.000000 4.538255 3.456242 5.380549 4.994572 2.497075 1.619533 0.000000 4.916252 2.465675 3.683130 5.662755 4.958345 1.550252 2.472672 0.000000 4.286750 4.490095 6.213993 3.667276 4.481309 1.530273 2.533979 2.559483 0.000000 2.368435 2.836302 5.210069 3.670000 4.314963 1.515427 2.531396 2.582172 2.519665 0.000000 4.484616 4.728030 6.853650 4.464665 1.483299 2.676603 1.541689 3.908356 3.031145 3.150854 0.000000 6.153898 3.741986 4.205976 6.413943 5.705042 2.576984 3.299360 1.439482 2.889264 3.857178 4.657439 0.000000 5.727358 5.265945 6.492256 4.860550 5.187903 2.564403 3.256882 2.915587 1.453673 3.846425 3.873462 2.480163 0.000000 5.211421 1.402163 2.357566 6.578149 5.516637 2.609381 3.236659 1.411527 3.882577 3.069657 4.715594 2.430896 4.323692 0.000000 3.806473 5.375309 7.332106 2.399759 4.835205 2.533243 3.424218 3.793154 1.380057 2.839407 3.368191 4.228370 2.461402 5.002889 0.000000 6.478037 4.970748 5.666170 6.059305 5.727961 2.925408 3.561338 2.511300 2.456066 4.332100 4.572712 1.460476 1.373611 3.775907 3.687731 0.000000 1.403573 4.109866 6.497580 2.446129 4.742794 2.548058 3.463633 3.809239 2.883655 1.369486 3.536063 4.930810 4.326128 4.403031 2.500519 5.121887 0.000000 2.527011 5.320341 7.564717 1.281715 4.948127 2.993155 3.854762 4.382595 2.512824 2.497304 3.601388 5.175336 3.834161 5.318513 1.466036 4.935665 1.495862 0.000000 7.327465 4.209886 3.750566 7.780631 6.807932 3.890929 4.475840 2.487709 4.299326 5.043181 5.912293 1.418432 3.746244 2.812248 5.620324 2.480507 6.192254 6.540231 0.000000 6.565833 2.409025 1.409662 7.919245 6.671353 3.919171 4.445136 2.474262 5.020060 4.479510 5.973614 2.804876 5.148750 1.430402 6.223212 4.264812 5.788066 6.657084 2.410374 0.000000 7.520951 3.713761 2.509693 8.461881 7.259801 4.439655 4.973688 2.893578 5.207876 5.314836 6.502224 2.465168 4.939752 2.473568 6.499740 3.785534 6.571025 7.196775 1.409045 1.404098 0.000000 6.791798 6.007860 7.645831 6.847599 1.476663 4.640926 3.059283 5.350680 5.067689 5.359925 2.470600 5.794024 5.392901 5.931340 5.640345 5.729128 5.953926 6.054772 6.733223 6.871581 7.248633 0.000000 5.705824 6.531057 8.715946 5.712797 1.477814 5.058696 3.802723 6.249033 5.400957 5.154266 2.453979 7.038316 6.208135 6.826354 5.409909 6.942264 5.232275 5.284814 8.209375 8.048845 8.686197 2.447294 0.000000 1.480971 5.787909 8.088870 2.941638 6.791473 4.965698 5.886881 6.025282 5.168063 3.615946 5.775557 7.154805 6.548286 6.356004 4.424480 7.375668 2.474562 3.045742 8.309142 7.637898 8.535321 8.146773 6.918343 0.000000 8.457275 4.052135 1.464552 10.184003 8.685204 6.316166 6.706498 4.929502 7.474591 6.646329 8.204861 5.155450 7.577085 3.716465 8.640940 6.586925 7.924621 8.952570 4.337957 2.464415 2.932850 8.804236 10.049321 9.460111 0.000000 4.586029 2.830604 4.827955 5.626463 2.597088 2.209235 1.105195 2.704023 3.471273 2.683496 2.162350 3.749617 4.242011 2.955378 4.324451 4.346707 3.766225 4.500377 4.717611 4.136899 4.904409 3.212872 3.922181 6.025288 6.174413 0.000000 5.583798 3.954280 5.409711 5.784624 2.909620 2.203581 1.106098 2.539834 2.800204 3.456847 2.194682 2.891916 2.995865 3.399213 3.903743 3.031554 4.426705 4.641674 3.949448 4.347471 4.596102 2.917814 4.308507 6.887794 6.599443 1.793016 0.000000 2.550542 2.069792 4.590510 4.556004 4.619789 2.237577 2.958977 2.816756 3.512429 1.092065 3.721624 4.233816 4.733820 2.764549 3.931115 4.997149 2.119675 3.480673 5.217260 4.130385 5.196160 5.667742 5.490993 3.852072 6.046436 2.680386 3.882509 0.000000 5.047657 5.555999 7.547622 4.342660 2.162575 3.050275 2.194416 4.286711 2.835206 3.754591 1.119674 4.748006 3.425096 5.324819 3.040368 4.312966 3.960910 3.590721 6.050240 6.523701 6.851521 2.726321 2.846380 6.182480 8.854787 3.085780 2.465353 4.519795 0.000000 3.540495 4.746829 7.109291 3.647591 2.098342 2.791879 2.172106 4.218986 3.148712 2.723213 1.104916 5.159695 4.291990 4.951075 3.112857 5.129569 2.760576 2.901890 6.467284 6.317276 6.985678 3.394976 2.555271 4.799528 8.525836 2.601810 3.085712 3.316549 1.789681 0.000000 6.353719 6.345926 7.568131 4.976988 5.694425 3.543506 4.099870 4.011484 2.198296 4.714286 4.410450 3.475444 1.096223 5.419084 2.699383 2.150659 4.963794 4.164853 4.622803 6.209540 5.899780 5.826802 6.558522 7.042492 8.615772 5.151671 3.802967 5.677025 3.712448 4.813173 0.000000 4.684101 6.434290 8.282287 2.615010 5.488107 3.535227 4.300347 4.680722 2.155119 3.934641 4.076857 4.865311 2.695054 5.965017 1.097437 4.033039 3.479375 2.177579 6.217974 7.108062 7.233798 6.174943 5.931987 5.087216 9.542283 5.279356 4.621486 5.025815 3.482170 3.890978 2.471179 0.000000 7.554435 5.901494 6.257141 6.968665 6.543343 4.017125 4.520696 3.483766 3.455237 5.427767 5.473790 2.194521 2.147138 4.622124 4.580419 1.096762 6.191096 5.908216 2.669535 4.851659 4.076443 6.352904 7.757005 8.405843 6.994085 5.293884 3.832298 6.075880 5.102151 6.109049 2.486790 4.738150 0.000000 8.257540 5.304725 4.665876 8.444984 7.516926 4.747286 5.276517 3.470554 4.891505 5.987003 6.626688 2.171719 4.041105 3.907391 6.182624 2.675646 7.062031 7.246249 1.095440 3.407833 2.171326 7.295343 8.909762 9.185798 5.022077 5.624437 4.609988 6.249520 6.617325 7.251408 4.725129 6.626637 2.396604 0.000000 8.552394 4.591741 2.815677 9.532082 8.232678 5.532889 6.014624 3.987027 6.264096 6.384048 7.542807 3.455894 5.894988 3.470677 7.556698 4.659161 7.638753 8.272561 2.179416 2.184111 1.093499 8.126813 9.677813 9.537774 2.654216 5.898600 5.574589 6.210259 7.882975 8.056817 6.798027 8.254776 4.759499 2.508394 0.000000 7.257472 6.771864 8.367546 6.853361 2.175439 4.981251 3.537812 5.750376 5.074367 5.837317 2.793145 5.989376 5.205893 6.532501 5.561121 5.649522 6.310495 6.145295 6.971074 7.458949 7.672567 1.121275 2.810375 8.523160 9.504454 3.977670 3.237058 6.314450 2.576381 3.744543 5.437162 5.905710 6.156516 7.402152 8.548643 0.000000 7.521809 6.665977 8.234962 7.729483 2.118658 5.629494 4.021829 6.283118 6.147017 6.232502 3.417864 6.764870 6.492128 6.713772 6.685163 6.777445 6.816012 6.995773 7.614896 7.592005 8.021436 1.104777 2.649157 8.895290 9.343384 3.963062 3.915096 6.421857 3.748133 4.206285 6.921810 7.224599 7.370907 8.180052 8.844891 1.801210 0.000000 6.927173 5.417234 6.786196 7.171983 2.129806 4.297083 2.723849 4.706874 4.867785 5.192380 2.739958 5.050302 5.046567 5.204878 5.686707 5.129779 6.008359 6.226503 5.847434 6.001309 6.307896 1.103404 3.402819 8.322407 7.869314 2.786924 2.302552 5.424497 3.071300 3.760502 5.602936 6.289710 5.708654 6.398495 7.135471 1.800379 1.782724 0.000000 4.918264 6.366836 8.727732 5.119750 2.120713 5.009268 4.001157 6.308068 5.402827 4.784066 2.675003 7.254546 6.418584 6.823748 5.228724 7.231628 4.662946 4.810824 8.476427 8.131235 8.889452 3.398862 1.104059 6.068125 10.117959 4.050021 4.735366 5.077215 3.205992 2.297934 6.807858 5.811422 8.134895 9.252721 9.914047 3.822760 3.647974 4.228588 0.000000 6.557759 7.100986 9.187358 6.765961 2.121668 5.959093 4.590882 7.032636 6.417064 6.040603 3.406336 7.826174 7.173577 7.476549 6.497492 7.808784 6.193319 6.350862 8.909234 8.626746 9.296679 2.676601 1.105136 7.791436 10.471753 4.525125 5.012398 6.242666 3.848076 3.572380 7.545823 7.030636 8.589283 9.611413 10.241102 3.151822 2.399177 3.653658 1.788181 0.000000 6.179745 7.313531 9.474856 5.635478 2.180824 5.447445 4.286475 6.707411 5.480643 5.667596 2.805988 7.344041 6.162563 7.462761 5.347216 7.022973 5.602785 5.349978 8.567303 8.686811 9.198371 2.793064 1.120007 7.268784 10.802660 4.647639 4.665514 6.173801 2.747729 2.953274 6.325497 5.668473 7.759784 9.172706 10.199622 2.694808 3.077788 3.826883 1.799357 1.799547 0.000000 5.338258 0.996325 1.985925 7.430449 6.131208 3.998602 4.354319 3.263239 5.451209 3.791818 5.632570 4.380739 6.146362 1.952763 6.355422 5.715883 5.014761 6.274930 4.567460 2.369085 3.771079 6.706480 7.304730 6.485629 3.371812 3.626656 4.763302 2.934711 6.490992 5.670033 7.237005 7.409160 6.570263 5.641520 4.466882 7.529382 7.272577 6.054632 7.145769 7.782904 8.144599 0.000000 2.135036 6.577431 8.914293 2.252298 6.861473 5.289255 6.146430 6.498332 5.205694 4.110886 5.815104 7.518238 6.543497 7.021837 4.215730 7.529735 2.788899 2.803194 8.758044 8.340407 9.136862 8.208583 6.835637 1.101064 10.300993 6.439082 7.112280 4.566085 6.052325 4.813714 6.876606 4.679432 8.520998 9.565809 10.167274 8.457847 8.976087 8.488761 5.986368 7.755297 7.025035 7.349770 0.000000 2.135113 5.718884 7.800015 3.378812 7.430011 5.019100 6.181711 5.872210 5.173094 3.745134 6.298867 6.918150 6.455565 6.171207 4.520630 7.181941 2.784027 3.333672 7.982357 7.346164 8.182860 8.708777 7.718662 1.107451 9.101748 6.348869 7.107494 3.968945 6.662920 5.424675 6.968993 5.159589 8.171517 8.828262 9.138779 9.069519 9.521536 8.768157 6.944602 8.625195 8.063133 6.368008 1.811388 0.000000 2.055150 6.209364 8.510356 3.887453 7.297405 5.794495 6.590814 6.803491 6.154341 4.351837 6.442903 8.017795 7.560319 6.964128 5.463523 8.341548 3.340210 4.058674 9.122783 8.220380 9.226075 8.707010 7.321135 1.100849 9.866118 6.581880 7.638836 4.361470 6.955314 5.423903 8.092331 6.146582 9.391081 10.047032 10.203222 9.166938 9.362066 8.916051 6.381923 8.094760 7.754162 6.801894 1.817057 1.805939 0.000000 9.093683 4.580858 2.125845 10.671289 8.671919 6.607730 6.797933 5.187699 7.726400 7.131248 8.297267 5.225681 7.681651 4.098222 8.976015 6.597329 8.460736 9.410753 4.271181 2.786322 2.918518 8.605741 10.081603 10.180983 1.106279 6.281636 6.530229 6.600717 8.903919 8.749539 8.688973 9.840425 6.890301 4.820272 2.441387 9.277729 9.092411 7.604711 10.267165 10.445141 10.811687 3.987003 10.970201 9.881334 10.628579 0.000000 8.769898 4.421247 2.051890 10.738192 9.186655 7.008096 7.351173 5.727168 8.260198 7.153546 8.796668 6.119748 8.488206 4.407479 9.365237 7.569924 8.397188 9.538993 5.396908 3.341130 4.002128 9.373224 10.495180 9.752779 1.099442 6.698459 7.345394 6.421618 9.535268 9.046306 9.548533 10.314612 8.035207 6.114885 3.749255 10.154790 9.833046 8.475219 10.503672 10.853043 11.321218 3.567364 10.660521 9.414596 10.044533 1.805574 0.000000 8.741068 4.590652 2.125139 10.339147 9.352412 6.605236 7.207440 5.156687 7.617739 6.954447 8.728459 5.213828 7.630197 4.081043 8.760818 6.591804 8.172240 9.124305 4.273628 2.772411 2.916988 9.495418 10.722030 9.622528 1.106178 6.804128 7.081435 6.441319 9.295610 9.021174 8.626820 9.603607 6.916091 4.835794 2.454913 10.119308 10.115613 8.562942 10.767661 11.223721 11.416029 4.009469 10.449928 9.145948 10.076533 1.812147 1.805819 0.000000 C20H23NO4 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 0 318.2182999999998 AuxInfo=1/0/N:22,23,25,24,16,19,13,21,7,11,15,10,12,9,18,20,17,8,14,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1NCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s5s7;s8;s9;s2s8;s9;s12s13;s1s10;s4s15s17;s12;s3s14;s19s20;s5;s5;s1;s3;s7;s7;s10;s11;s11;s13;s15;s16;s19;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2722396 0.1497220 0.1340144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16689 LenP2D= 51745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.34D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 284 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1129.65713213729 -1129.58786046230 0.069271674994 -1129.74099398927 -0.153133526972 -1127.47470207148 2.266291917789 -1129.89577562765 -2.421073556172 -1130.01186646338 -0.116090835731 -1130.02848418175 -0.016617718370 -1130.03256387357 -0.004079691819 -1130.03382832136 -0.001264447784 -1130.03390055676 -0.000072235400 -1130.03390390829 -0.000003351536 -1130.03382803704 0.000075871254 -1130.03383356180 -0.000005524763 -1130.03382285537 0.000010706438 -1130.03383464184 -0.000011786473 -1130.03383524964 -0.000000607806 -1130.03383525675 -0.000000007105 -1130.03383525745 -0.000000000700 -1130.03383525755 -0.000000000097 -1130.03383525749 0.000000000060 -1130.03383525754 -0.000000000054 -1130.03383526 21 1.124527261096e+03 -7.093035709317e+03 2.609867763572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.57D+03 2.41D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 5.90D+02 3.72D+00. 144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.13D+00 1.05D-01. 144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.09D-03 1.75D-03. 94 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.54D-07 2.87D-05. 9 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.64D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 6.71D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 682 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.867 34.132 208.054 -12.543 21.146 226.635 840.323 156.186 360.739 -58.605 60.999 466.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10313.800S 2017-09-20T12:33:29.000+02:00 -18.82385 -18.79680 -18.76643 -18.73006 -13.98176 -9.98183 -9.97862 -9.97470 -9.96843 -9.94883 -9.94503 -9.93249 -9.92950 -9.92602 -9.92425 -9.91964 -9.91939 -9.91764 -9.91339 -9.90814 -9.90298 -9.90184 -9.90107 -9.89997 -9.89525 -1.00399 -0.97019 -0.94380 -0.91388 -0.82746 -0.81012 -0.77699 -0.73570 -0.71546 -0.69946 -0.68155 -0.67442 -0.64719 -0.63912 -0.62777 -0.60708 -0.57992 -0.56945 -0.56326 -0.54920 -0.53515 -0.51295 -0.50560 -0.49311 -0.47116 -0.46355 -0.44504 -0.43741 -0.43347 -0.42615 -0.41925 -0.41484 -0.40761 -0.40347 -0.39710 -0.38888 -0.38557 -0.37876 -0.37767 -0.37542 -0.37167 -0.36094 -0.35578 -0.34955 -0.33911 -0.33326 -0.33312 -0.32686 -0.32336 -0.31773 -0.31587 -0.31351 -0.30853 -0.30578 -0.29816 -0.29201 -0.28556 -0.27849 -0.27249 -0.24289 -0.23605 -0.20716 -0.19252 -0.18639 -0.17545 -0.15210 -0.10461 -0.05713 -0.04291 -0.02266 0.00437 0.02630 0.05289 0.06772 0.07070 0.07430 0.08533 0.08721 0.09494 0.10536 0.11104 0.11427 0.11795 0.12070 0.12472 0.12633 0.13033 0.13768 0.14110 0.14889 0.15230 0.15484 0.15646 0.15827 0.16272 0.17546 0.18066 0.18192 0.18537 0.18744 0.19481 0.19564 0.19807 0.20229 0.20420 0.20995 0.21373 0.21573 0.22411 0.23011 0.23707 0.23998 0.24583 0.24730 0.25296 0.25612 0.26234 0.26777 0.27221 0.27702 0.28058 0.28370 0.29211 0.29305 0.30005 0.30293 0.31475 0.31551 0.32176 0.33017 0.33358 0.34163 0.34384 0.34650 0.35659 0.35965 0.36145 0.37019 0.37392 0.38051 0.38344 0.38865 0.39153 0.39415 0.40019 0.40396 0.41107 0.41621 0.42090 0.42603 0.43725 0.44135 0.44806 0.45706 0.46273 0.46556 0.47676 0.49231 0.49603 0.50537 0.51072 0.51850 0.53149 0.53298 0.54220 0.55006 0.55956 0.56732 0.58032 0.59676 0.60560 0.61674 0.61757 0.63442 0.64475 0.65588 0.66751 0.67734 0.68293 0.69487 0.70511 0.72122 0.73575 0.76947 0.77482 0.77872 0.79460 0.80009 0.80955 0.82123 0.83575 0.84509 0.84698 0.86325 0.87121 0.88275 0.89145 0.91163 0.91844 0.93274 0.94598 0.94673 0.96677 0.97144 0.97894 0.99010 0.99480 1.00784 1.01742 1.02684 1.03100 1.03799 1.04503 1.05536 1.06433 1.07118 1.09347 1.09527 1.10681 1.11125 1.13071 1.14078 1.14637 1.15266 1.15664 1.18481 1.19600 1.20100 1.21206 1.22877 1.26424 1.26904 1.28687 1.31998 1.33416 1.35353 1.35638 1.40111 1.43788 1.45671 1.52991 1.55131 1.72322 1.74631 1.77501 1.81170 22.28715 22.42949 22.48997 22.50073 22.53131 22.54253 22.56336 22.56925 22.58761 22.60346 22.60775 22.62490 22.67611 22.68751 22.72840 22.73271 22.75183 22.77639 22.78402 22.79979 31.54388 41.51898 41.54270 41.57054 41.59242 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.286381 -0.462760 -0.334303 -0.264532 -0.081324 -0.099708 -0.434081 0.256051 0.580199 -0.302036 -0.362765 0.428082 -0.460774 -0.000447 -0.595804 -0.421678 0.133396 0.079725 -0.486615 0.200539 -0.366936 -0.627943 -0.618010 -0.527104 -0.519045 0.258248 0.240033 0.328055 0.190355 0.243530 0.241867 0.259699 0.238534 0.238471 0.246035 0.185201 0.219707 0.235940 0.236418 0.217711 0.187532 0.393222 0.274227 0.206416 0.224493 0.229522 0.247815 0.231223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.286381 -0.069538 -0.334303 -0.264532 -0.081324 -0.099708 0.064200 0.256051 0.580199 0.026019 0.071120 0.428082 -0.218907 -0.000447 -0.336105 -0.183144 0.133396 0.079725 -0.248144 0.200539 -0.120901 0.012906 0.023650 0.178032 0.189515 0.00000 3.22865772e+00 8.44879710e-01 2.10381459e-01 3.68867289e+02 3.41320866e+01 2.08053830e+02 -1.25426708e+01 2.11460634e+01 2.26635181e+02 -6.2351 -0.0007 -0.0007 -0.0003 3.1968 8.2728 21.2200 31.4614 42.5063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8575 31.4590 42.4880 46.9230 52.9241 75.6762 85.0872 100.5397 120.7011 139.1207 141.3582 160.1210 168.7610 189.2403 199.6078 212.0740 219.8417 236.5826 242.2716 253.3857 291.8874 291.9698 305.3246 317.1532 328.3572 339.3164 344.5315 366.3281 393.9782 416.8777 422.8844 436.0721 450.2986 465.1244 506.1472 519.9900 528.8804 556.5384 585.3498 591.5799 607.8999 639.4690 673.2129 684.8623 687.8344 713.7249 740.0144 758.3071 776.6374 785.5099 794.7151 814.0231 827.7388 831.0139 872.6410 900.3554 919.3707 922.6943 933.0099 965.7709 973.7082 996.0256 1023.6595 1027.5757 1036.0446 1064.1571 1071.9544 1091.5719 1109.4678 1117.0155 1118.6945 1125.6841 1140.7084 1148.4452 1156.7707 1170.3260 1177.5974 1183.7547 1197.3018 1219.8043 1233.1033 1242.1934 1251.7381 1260.9559 1264.8461 1267.3388 1300.2994 1310.2099 1348.4005 1365.0327 1379.1129 1384.9761 1413.8454 1418.5147 1422.9486 1436.0925 1440.0721 1455.1341 1455.7817 1461.7614 1464.9399 1466.8080 1470.3628 1475.8796 1476.1055 1478.3940 1483.0692 1486.0867 1486.1975 1526.5116 1568.5298 1579.4199 1616.0149 1616.3075 1636.1148 2841.1535 2851.0453 2866.7390 2972.6882 2974.1237 2998.6434 3020.0453 3026.0217 3040.4538 3065.6507 3072.8583 3080.1346 3084.0215 3086.3029 3117.3541 3126.1725 3129.5798 3133.1342 3137.3458 3143.2687 3167.7530 3182.9967 3470.1318 2.6148 4.5742 3.7884 4.4267 4.7245 3.2820 3.5771 2.1522 3.7944 3.6706 2.6696 2.2154 2.9602 2.3171 3.4789 3.1870 1.3145 1.2884 1.2555 2.4208 3.7878 4.4553 4.7838 7.0957 5.2201 3.7783 2.5054 5.4736 5.4817 3.1232 3.2716 3.1637 3.3443 4.7340 4.3961 5.9459 1.1087 6.0840 4.6267 4.4817 4.3094 5.1808 4.6476 5.6897 4.3425 4.6172 3.1881 3.9366 2.4917 2.0250 1.8955 4.3255 2.3069 2.1407 2.8262 1.6791 1.4020 2.1187 3.9927 4.8190 1.3622 4.2958 2.1799 1.9181 1.7164 4.0595 2.6516 1.4209 1.3204 1.2541 1.6403 2.0576 1.6564 1.6166 1.6535 1.9726 1.4479 2.8006 1.6501 1.7982 1.7587 2.0561 1.6976 2.5618 2.1632 1.9612 1.3895 1.2605 2.5025 2.2288 1.4111 5.0042 2.0287 1.1449 1.2079 1.3386 1.1668 1.0709 1.1111 1.0509 1.4958 1.1926 1.0915 1.0724 1.5801 1.0887 2.3187 1.0638 1.0591 7.8449 7.2776 7.7981 7.0111 6.8964 7.7084 1.0577 1.0637 1.0630 1.0321 1.0353 1.0588 1.0727 1.0712 1.0865 1.1048 1.1040 1.1010 1.1007 1.0961 1.0857 1.0912 1.1054 1.1002 1.0897 1.0981 1.0955 1.0901 1.0641 0.0007 0.0027 0.0040 0.0057 0.0078 0.0111 0.0153 0.0128 0.0326 0.0419 0.0314 0.0335 0.0497 0.0489 0.0817 0.0845 0.0374 0.0425 0.0434 0.0916 0.1901 0.2238 0.2628 0.4205 0.3316 0.2563 0.1752 0.4328 0.5013 0.3198 0.3447 0.3545 0.3995 0.6034 0.6635 0.9472 0.1827 1.1103 0.9340 0.9241 0.9383 1.2482 1.2410 1.5723 1.2105 1.3858 1.0286 1.3337 0.8855 0.7362 0.7053 1.6887 0.9313 0.8710 1.2680 0.8020 0.6982 1.0628 2.0478 2.6482 0.7610 2.5109 1.3458 1.1933 1.0855 2.7085 1.7952 0.9975 0.9576 0.9220 1.2095 1.5362 1.2699 1.2563 1.3036 1.5919 1.1830 2.3122 1.3937 1.5764 1.5756 1.8693 1.5672 2.3999 2.0390 1.8559 1.3842 1.2749 2.6808 2.4469 1.5813 5.6555 2.3893 1.3573 1.4410 1.6265 1.4257 1.3360 1.3873 1.3230 1.8913 1.5118 1.3903 1.3763 2.0285 1.4020 3.0048 1.3841 1.3782 10.7705 10.5493 11.4613 10.7876 10.6150 12.1574 5.0302 5.0944 5.1469 5.3738 5.3956 5.6095 5.7646 5.7792 5.9180 6.1174 6.1418 6.1541 6.1682 6.1513 6.2164 6.2833 6.3786 6.3632 6.3195 6.3923 6.4769 6.5072 7.5494 0.4163 0.0868 1.7229 0.7709 3.2346 3.2523 5.6581 3.5511 0.1462 1.6865 2.5155 2.2779 0.7180 3.7556 1.6443 1.6906 0.2753 1.1341 2.0911 2.4900 3.3793 2.6782 12.0455 5.5802 0.5628 1.1083 6.6040 2.9414 1.3308 2.5513 1.1380 1.5995 1.9745 12.1390 0.1767 3.2364 118.8566 6.2319 0.7113 4.2717 4.8163 22.9494 0.6107 8.1495 1.3375 10.2512 7.2768 2.0773 8.2955 19.4907 9.9844 18.4142 47.5820 16.9189 22.2795 43.6012 5.7528 40.4029 39.2253 42.2375 5.2479 27.4475 24.2159 24.8558 13.2048 130.9704 13.3683 3.4480 52.6879 0.2431 32.5117 146.2388 4.5458 1.3549 7.9741 109.9707 8.0541 4.3332 52.2854 7.6302 42.7836 26.3048 22.3707 254.9072 70.9390 24.0196 12.1036 3.1841 3.3809 7.5833 5.2810 39.9608 10.9770 6.3954 41.5400 25.8785 1.4016 30.4797 6.4078 18.3111 101.5110 35.8036 28.7645 17.8738 6.8935 6.1136 1.0064 36.4582 35.2891 279.7597 47.4662 182.1178 38.3912 5.7421 22.8910 76.8653 80.6576 172.8654 89.7605 101.4695 10.1878 39.0696 51.4878 5.4137 37.6545 8.3870 22.0529 48.9907 40.7129 0.6662 4.6530 11.2198 20.8301 1.2363 30.2879 19.0582 16.9770 103.0110 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.05 0.07 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.07 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 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