Gaussian 09 GINC-KIMIK2125 CBGUSER 000028089 EM64L-G09RevD.01 29-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,4,11,5,6,10,12,13,7,8,9,15,3,2,1/E:(5,6)(10,11)/CRV:4.2,7.2,13.3,16.1/rA:38O1NNCCCCCCC2C2CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2;s9;s10;;s3s11;s12;s1s3s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s13;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4789.inp" -scrdir="/scratch/" chk=000028089.chk nprocshared=8 mem=31GB #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 000028089 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 12 13 13 14 14 14 16 16 16 15 7 8 9 13 15 35 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 27 28 11 13 14 15 29 30 33 34 16 31 32 36 37 38 1.228 1.4697 1.4696 1.4627 1.4353 1.3917 1.016 1.5244 1.5245 1.0969 1.0955 1.5295 1.0975 1.0959 1.5295 1.0958 1.0974 1.0956 1.0984 1.0981 1.0968 1.4658 1.0975 1.097 1.2012 1.462 1.5258 1.5182 1.0966 1.0966 1.0945 1.095 1.5199 1.0965 1.0966 1.0946 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 13 13 15 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 2 2 2 10 10 27 14 14 14 15 15 29 3 3 3 11 11 33 12 12 12 16 16 31 1 1 3 14 14 14 36 36 37 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 9 15 35 35 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 11 33 34 33 34 34 16 31 32 31 32 32 3 12 12 36 37 38 37 38 38 111.1937 110.4759 110.472 122.5612 118.1748 119.2551 110.456 109.5009 110.1036 109.492 110.0921 107.1321 111.3211 109.4675 109.6415 109.5864 109.7732 106.9497 111.3398 109.7067 109.45 109.7428 109.552 106.9471 111.1537 111.7225 110.8247 106.2967 109.4303 107.2309 111.1423 110.8643 109.8217 109.5462 108.081 107.2673 110.9106 111.2056 109.6154 109.7718 108.1969 107.0164 112.4616 110.0165 109.9805 108.2492 108.0823 107.919 110.8691 107.3291 109.4939 110.5294 110.53 107.9908 111.527 109.9144 109.9603 109.3367 109.1878 106.7945 124.7495 123.3224 111.9281 110.9912 111.0047 110.266 108.3137 108.0855 108.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 9 10 9 10 10 11 10 11 11 13 11 13 19 32 19 32 -1 -1 -2 -2 180.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1092 180.028 179.9161 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 15 35 35 35 13 13 35 35 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 15 15 15 29 29 29 30 30 30 14 14 29 29 30 30 12 12 12 31 31 31 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 23 24 5 23 24 6 25 26 6 25 26 10 27 28 10 27 28 11 33 34 11 33 34 1 12 1 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 3 33 34 3 33 34 3 33 34 16 31 32 16 31 32 16 31 32 1 3 1 3 1 3 36 37 38 36 37 38 36 37 38 -58.9651 -177.5229 62.9596 177.996 59.4382 -60.0793 58.9501 -63.1421 178.4952 -178.0088 59.899 -58.4637 -59.9929 62.464 -179.4035 176.5493 -60.9937 57.1388 90.0036 -149.1918 -32.2117 -88.8995 31.9051 148.8851 -0.0057 179.9217 178.886 -1.1866 -52.3187 68.9897 -173.9795 68.3386 -170.353 -53.3222 -174.1195 -52.8111 64.2197 52.321 174.0002 -68.9446 -68.3415 53.3377 170.3929 174.1286 -64.1922 52.863 55.8122 177.5877 -66.92 -65.4267 56.3487 171.841 177.3964 -60.8282 54.6642 -55.7975 67.0569 -176.3755 -177.4557 -54.6013 61.9664 65.4085 -171.7371 -55.1694 -12.6815 -131.6066 108.9889 -136.0247 105.0501 -14.3543 107.6141 -11.311 -130.7155 -178.6588 59.909 -57.3835 60.594 -60.8383 -178.1308 -58.1488 -179.581 63.1265 -0.0779 179.9935 121.6797 -58.2488 -121.6754 58.3961 -60.185 60.3344 -179.9284 61.5821 -177.8984 -58.1613 178.0914 -61.3891 58.348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8651 LenP2D= 27463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.12D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00082 0.00168 0.00378 0.00510 0.00599 0.00639 0.00731 0.00970 0.01127 0.01837 0.02025 0.02321 0.02775 0.03243 0.03267 0.03500 0.03634 0.03724 0.03987 0.04104 0.04329 0.04483 0.04578 0.04722 0.04909 0.04995 0.05094 0.05470 0.05559 0.05615 0.05646 0.05779 0.05945 0.06168 0.06733 0.07949 0.08030 0.08058 0.08144 0.08308 0.08327 0.08550 0.08956 0.09087 0.09285 0.09313 0.09947 0.11998 0.12009 0.12316 0.12581 0.12978 0.13265 0.14662 0.15014 0.15757 0.15972 0.16003 0.16102 0.16171 0.18594 0.21239 0.21935 0.22125 0.22471 0.23748 0.24948 0.25497 0.28021 0.28604 0.29141 0.29407 0.29540 0.30033 0.30405 0.31566 0.33815 0.33876 0.33945 0.33974 0.33999 0.34017 0.34038 0.34048 0.34055 0.34086 0.34102 0.34125 0.34142 0.34176 0.34190 0.34209 0.34267 0.34280 0.34302 0.34511 0.34848 0.35423 0.35747 0.36479 0.37714 0.38810 0.40862 0.45079 0.47499 0.83743 1.04073 RFO step: Lambda=-7.25217013D-09. 1 2 3 0.00148844 0.00000155 0.00000000 0.00000071 0.00000010 0.00000010 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 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 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 2.40035 2.80895 2.80782 2.81162 2.79190 2.62324 1.92934 2.92162 2.92244 2.09772 2.09078 2.91227 2.09189 2.09171 2.91409 2.09214 2.09208 2.08697 2.12356 2.12421 2.09198 2.78774 2.12302 2.09399 2.33175 2.78523 2.92486 2.89475 2.09393 2.09551 2.09631 2.09166 2.91484 2.09320 2.08844 2.09134 2.09109 2.08847 1.94707 1.96161 1.93286 2.12232 2.06370 2.09421 1.92118 1.90772 1.93083 1.90839 1.92795 1.86683 1.93451 1.91326 1.93193 1.89656 1.90735 1.87905 1.93390 1.93296 1.91123 1.90841 1.89613 1.88005 1.93237 1.88820 1.93263 1.92791 1.90731 1.87460 1.93388 1.93960 1.89296 1.90285 1.92041 1.87320 1.97853 1.95058 1.87919 1.88831 1.90485 1.85826 1.95640 1.92752 1.89658 1.94148 1.87215 1.86604 1.96269 1.92660 1.84590 1.91140 1.95013 1.86394 1.96005 1.90840 1.88562 1.91889 1.92896 1.85886 2.12718 2.13971 2.01623 1.94629 1.93748 1.93789 1.87972 1.87969 1.87994 3.15380 3.14202 3.12792 3.17151 -1.03614 3.13217 1.08222 3.06402 0.94915 -1.10079 1.03502 -1.08344 -3.13855 -3.04923 1.11549 -0.93962 -1.07997 1.05959 3.09441 3.01244 -1.13119 0.90362 2.32807 -1.81484 0.19515 -0.73097 1.40931 -2.86388 0.05611 -3.07354 3.11373 -0.01592 -0.94043 1.15310 -3.05982 1.15589 -3.03376 -0.96349 -3.07609 -0.98256 1.08771 0.93816 3.05918 -1.15315 -1.15775 0.96326 3.03412 3.07553 -1.08665 0.98421 0.98766 3.07889 -1.14558 -1.11582 0.97541 3.03412 3.12144 -1.07051 0.98820 -0.98452 1.15544 -3.07780 -3.11991 -0.97994 1.07001 1.11580 -3.02742 -0.97747 -0.71245 -2.85652 1.36610 -2.88725 1.25186 -0.80870 1.38611 -0.75796 -2.81853 -3.01869 1.12951 -0.88685 1.08902 -1.04597 -3.06233 -0.95263 -3.08762 1.17920 0.78621 -2.36742 2.95393 -0.19970 -1.29426 1.83529 -1.04587 1.05022 3.14098 1.08316 -3.10393 -1.01317 3.13029 -1.05681 1.03396 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00202 0.00051 0.00051 0.00055 0.00049 0.00049 0.00052 0.00049 0.00049 0.00053 -0.00106 -0.00113 -0.00102 -0.00110 -0.00101 -0.00109 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00006 0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00003 -0.00007 0.00004 -0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00012 -0.00012 0.00005 0.00003 0.00005 0.00014 0.00012 0.00013 -0.00004 -0.00006 -0.00005 -0.00011 -0.00013 -0.00012 -0.00017 -0.00010 -0.00011 -0.00011 -0.00005 -0.00005 0.00029 0.00020 0.00022 0.00024 0.00015 0.00017 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00016 0.00028 0.00023 0.00006 0.00018 0.00013 0.00011 0.00023 0.00018 0.00040 0.00041 0.00038 0.00039 0.00040 0.00037 0.00036 0.00038 0.00035 0.00039 0.00041 0.00043 0.00045 0.00039 0.00041 0.00025 0.00025 0.00025 0.00025 0.00024 0.00025 0.00027 0.00027 0.00027 0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00010 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00010 -0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00009 0.00007 -0.00002 0.00006 0.00002 0.00002 0.00000 -0.00009 -0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00022 -0.00002 -0.00012 0.00008 0.00008 0.00010 0.00027 0.00027 0.00029 -0.00010 -0.00014 -0.00011 -0.00027 -0.00030 -0.00027 -0.00034 -0.00032 -0.00034 -0.00020 -0.00018 -0.00020 0.00045 0.00034 0.00035 0.00018 0.00007 0.00008 -0.00010 -0.00004 0.00017 0.00023 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 0.00005 0.00007 0.00005 0.00184 0.00198 0.00208 0.00179 0.00193 0.00203 0.00197 0.00210 0.00220 0.00091 0.00093 0.00093 0.00087 0.00089 0.00089 0.00086 0.00087 0.00088 -0.00067 -0.00073 -0.00059 -0.00065 -0.00062 -0.00068 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 0.00026 0.00026 0.00026 2.40038 2.80896 2.80782 2.81160 2.79195 2.62317 1.92935 2.92163 2.92241 2.09771 2.09078 2.91228 2.09190 2.09171 2.91408 2.09214 2.09208 2.08698 2.12356 2.12422 2.09198 2.78774 2.12303 2.09398 2.33174 2.78521 2.92488 2.89477 2.09391 2.09553 2.09630 2.09166 2.91481 2.09321 2.08844 2.09134 2.09109 2.08847 1.94706 1.96155 1.93276 2.12232 2.06368 2.09424 1.92115 1.90773 1.93082 1.90841 1.92796 1.86683 1.93451 1.91325 1.93195 1.89656 1.90734 1.87905 1.93392 1.93296 1.91123 1.90837 1.89616 1.88004 1.93241 1.88820 1.93261 1.92790 1.90731 1.87459 1.93393 1.93959 1.89295 1.90286 1.92039 1.87318 1.97863 1.95054 1.87919 1.88829 1.90480 1.85825 1.95640 1.92758 1.89657 1.94147 1.87212 1.86603 1.96266 1.92652 1.84597 1.91139 1.95019 1.86395 1.96006 1.90839 1.88554 1.91887 1.92901 1.85889 2.12717 2.13970 2.01625 1.94629 1.93748 1.93789 1.87972 1.87969 1.87994 3.15408 3.14224 3.12790 3.17139 -1.03606 3.13224 1.08233 3.06430 0.94942 -1.10050 1.03492 -1.08358 -3.13866 -3.04950 1.11519 -0.93989 -1.08030 1.05928 3.09407 3.01224 -1.13137 0.90342 2.32852 -1.81449 0.19551 -0.73079 1.40938 -2.86380 0.05600 -3.07358 3.11390 -0.01569 -0.94046 1.15306 -3.05985 1.15587 -3.03379 -0.96352 -3.07610 -0.98258 1.08769 0.93818 3.05916 -1.15318 -1.15774 0.96324 3.03409 3.07551 -1.08669 0.98415 0.98767 3.07891 -1.14557 -1.11580 0.97545 3.03415 3.12147 -1.07047 0.98823 -0.98450 1.15549 -3.07778 -3.11988 -0.97989 1.07003 1.11585 -3.02735 -0.97742 -0.71060 -2.85454 1.36817 -2.88545 1.25379 -0.80668 1.38808 -0.75586 -2.81633 -3.01777 1.13044 -0.88592 1.08990 -1.04508 -3.06144 -0.95178 -3.08675 1.18007 0.78554 -2.36815 2.95334 -0.20035 -1.29488 1.83461 -1.04567 1.05042 3.14118 1.08336 -3.10374 -1.01298 3.13055 -1.05655 1.03421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006646 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.213077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 12 13 13 14 14 14 16 16 16 15 7 8 9 13 15 35 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 27 28 11 13 14 15 29 30 33 34 16 31 32 36 37 38 1.2702 1.4864 1.4858 1.4878 1.4774 1.3882 1.021 1.5461 1.5465 1.1101 1.1064 1.5411 1.107 1.1069 1.5421 1.1071 1.1071 1.1044 1.1237 1.1241 1.107 1.4752 1.1235 1.1081 1.2339 1.4739 1.5478 1.5318 1.1081 1.1089 1.1093 1.1069 1.5425 1.1077 1.1052 1.1067 1.1066 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 13 13 15 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 2 2 2 10 10 27 14 14 14 15 15 29 3 3 3 11 11 33 12 12 12 16 16 31 1 1 3 14 14 14 36 36 37 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 9 15 35 35 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 11 33 34 33 34 34 16 31 32 31 32 32 3 12 12 36 37 38 37 38 38 111.5588 112.3918 110.7447 121.5998 118.2416 119.9894 110.0757 109.3041 110.6286 109.3427 110.4632 106.9614 110.8393 109.6218 110.6915 108.6648 109.2831 107.6616 110.8045 110.7504 109.5054 109.3437 108.6404 107.7189 110.7169 108.186 110.7318 110.4609 109.2807 107.4065 110.8032 111.1308 108.4585 109.0255 110.0317 107.3262 113.3613 111.7599 107.6698 108.1924 109.1397 106.4703 112.0937 110.4387 108.6662 111.2385 107.2664 106.916 112.4536 110.3863 105.7622 109.5154 111.7344 106.7958 112.3025 109.3431 108.0383 109.9443 110.5212 106.5046 121.8784 122.5966 115.5213 111.514 111.0096 111.033 107.7 107.6985 107.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 9 10 9 10 11 10 11 13 11 19 32 19 -1 -1 -2 180.6996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0247 179.2166 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 15 35 35 35 13 13 35 35 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 15 15 15 29 29 29 30 30 30 14 14 29 29 30 30 12 12 12 31 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 23 24 5 23 24 6 25 26 6 25 26 10 27 28 10 27 28 11 33 34 11 33 34 1 12 1 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 3 33 34 3 33 34 3 33 34 16 31 32 16 31 32 16 31 32 1 3 1 3 1 3 36 37 38 36 37 38 36 37 -59.3666 179.46 62.0069 175.5557 54.3823 -63.0708 59.3025 -62.0765 -179.8257 -174.7081 63.9128 -53.8363 -61.8776 60.7103 177.2964 172.5999 -64.8123 51.7738 133.3887 -103.9825 11.1814 -41.8812 80.7476 -164.0885 3.2147 -176.101 178.4034 -0.9123 -53.8825 66.0679 -175.3145 66.2278 -173.8218 -55.2042 -176.2468 -56.2964 62.3212 53.7528 175.2778 -66.0707 -66.3342 55.1908 173.8423 176.2147 -62.2603 56.3912 56.5886 176.4074 -65.6372 -63.9317 55.8871 173.8425 178.8454 -61.3358 56.6196 -56.4089 66.202 -176.3447 -178.7575 -56.1466 61.3068 63.9308 -173.4583 -56.0049 -40.8202 -163.6667 78.2715 -165.427 71.7265 -46.3353 79.4185 -43.428 -161.4898 -172.9579 64.7163 -50.813 62.3964 -59.9295 -175.4587 -54.5819 -176.9077 67.563 45.0464 -135.6434 169.2479 -11.4418 -74.1556 105.1546 -59.9238 60.1733 179.9651 62.0607 -177.8422 -58.0504 179.3523 -60.5505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.950879 4.490817 2.664142 2.983203 0.000000 5.035104 9.499510 5.079545 11.030141 9.743803 11.030804 9.509600 10.784754 9.487520 8.315012 7.433564 2.839477 6.523347 2.203631 4.293562 1.106688 11.885919 11.322640 8.908487 9.972730 12.059742 10.363255 8.645377 10.433060 11.658844 10.913531 10.385111 9.741033 2.669935 3.109511 2.559421 3.117393 6.893340 6.789688 4.879625 0.000000 4.644017 9.475552 5.302980 10.684203 9.309380 10.934811 9.208696 10.801243 9.607676 8.442504 7.566588 2.833678 6.667458 2.197168 4.213317 1.106557 11.489823 10.908169 8.512891 9.344828 11.996630 10.342626 8.290921 10.077947 11.614482 11.106725 10.433677 10.047172 3.223689 2.566388 3.109589 2.549537 7.233320 6.678520 5.341246 1.787141 0.000000 5.061253 10.619137 5.829154 12.125414 10.737464 12.276089 10.456782 11.984624 10.540193 9.261687 8.255780 3.528754 7.143553 2.196415 4.741429 1.105169 12.903558 12.437276 9.986339 10.821354 13.341608 11.698554 9.496124 11.284567 12.775390 12.204923 11.334162 10.905023 3.851924 3.777716 2.525821 2.540875 7.465897 7.166419 5.915825 1.786003 1.786056 0.000000 0.8859072 0.1529157 0.1400082 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8222 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.900438044478 -691.905731316250 -0.005293271772 -692.166158559222 -0.260427242972 -691.952363500299 0.213795058923 -692.270157055582 -0.317793555282 -692.295735592019 -0.025578536437 -692.297549512015 -0.001813919996 -692.297892691074 -0.000343179059 -692.297920300675 -0.000027609601 -692.297925591931 -0.000005291256 -692.298021724267 -0.000096132336 -692.298022002424 -0.000000278157 -692.298021987820 0.000000014604 -692.298022037747 -0.000000049926 -692.298022047743 -0.000000009996 -692.298022048215 -0.000000000473 -692.298022048270 -0.000000000054 -692.298022048279 -0.000000000009 -692.298022048 18 6.897048329400e+02 -3.753054836257e+03 1.300264877446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53374860e-01 2.90278219e-01 1.08810831e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 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 -0.009927936 0.004204768 -0.050516671 0.001728062 -0.005298035 0.006117756 0.017667921 -0.012304226 -0.000779971 -0.000869270 -0.003794122 0.000066393 -0.000738419 -0.002706571 -0.000958146 -0.003029734 -0.001029901 0.001457365 0.007766631 -0.014945364 0.004583618 -0.000657195 -0.005608939 0.010784993 0.010574925 0.003519190 0.009466684 -0.055641140 -0.005838069 -0.001640534 0.046988168 0.017851228 -0.002591235 0.000638579 -0.002874347 -0.004288989 -0.007847533 0.008044119 -0.000544010 0.000005018 -0.000496907 -0.000300149 0.005799136 0.002051969 0.048981628 0.002290168 -0.003450689 0.000270342 -0.003693107 0.000618031 -0.007440183 -0.001869795 -0.007254164 0.001030532 0.003207271 0.000500687 0.005723845 0.004439423 -0.002472201 -0.005699182 -0.007910520 0.000486134 0.000635069 0.003127823 0.000483940 0.005736694 0.003954670 0.008716844 0.001858163 -0.005676247 0.003097146 -0.013727752 -0.007512096 0.003026162 -0.013681533 -0.000349808 0.006605532 0.004044940 -0.004974882 0.005849309 -0.013777372 -0.005048078 0.002510653 0.005128607 0.005889684 0.001695607 0.005827194 -0.002793658 -0.003368324 0.007089009 0.001411923 0.003327207 -0.005094521 -0.004664492 0.000155883 -0.004106651 -0.000482866 0.009328027 0.001518980 0.002234755 0.000020419 -0.006573238 -0.000063274 -0.002382796 0.003206822 0.006231728 0.001693777 0.004608689 -0.003492505 -0.003778009 0.005874709 0.003286670 -0.006183967 -0.002291896 0.055641140 0.011085009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.314317576593 -692.314334672487 -0.000017095894 -692.314334634213 0.000000038274 -692.314334722361 -0.000000088148 -692.314334743706 -0.000000021345 -692.314334747106 -0.000000003400 -692.314334747225 -0.000000000119 -692.314334747254 -0.000000000029 -692.314334747280 -0.000000000027 -692.314334747 9 6.886464803798e+02 -3.657983345970e+03 1.253204730804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.726897 -14.028202 -13.990606 -9.996536 -9.956926 -9.945915 -9.918035 -9.911398 -9.911003 -9.909506 -9.905218 -9.891940 -9.890226 -9.889521 -9.887214 -9.882219 -0.940467 -0.844799 -0.843363 -0.727319 -0.719523 -0.700366 -0.676959 -0.667114 -0.632277 -0.608815 -0.559105 -0.554456 -0.542156 -0.524274 -0.488936 -0.474118 -0.447471 -0.433935 -0.427549 -0.421231 -0.410892 -0.404445 -0.397034 -0.388382 -0.381502 -0.369951 -0.361932 -0.358194 -0.355183 -0.345980 -0.335225 -0.328157 -0.319741 -0.305940 -0.300038 -0.291233 -0.282688 -0.280081 -0.273109 -0.270313 -0.240514 -0.232197 -0.214823 -0.196845 -0.166563 -0.019700 -0.000676 0.012842 0.062234 0.084588 0.091481 0.093121 0.099319 0.106881 0.107972 0.116248 0.120475 0.127753 0.128386 0.132923 0.137125 0.143353 0.155714 0.158593 0.165959 0.166975 0.168231 0.178107 0.179287 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85921 0.97230 0.85702 1.15467 1.19094 1.03325 0.41982 0.42674 0.23074 1.15945 0.83081 0.83503 0.76599 0.98387 0.95244 1.06023 0.14405 0.13058 0.19907 1.15921 0.83113 0.82894 0.70293 1.05905 1.05259 0.98807 0.29826 0.27184 0.18532 1.17431 0.81429 0.72404 0.61425 0.87176 0.90542 0.87580 0.11104 0.19457 0.11413 1.17429 0.81424 0.72418 0.62269 0.87251 0.86807 0.91961 0.10049 0.10746 0.19028 1.17429 0.81423 0.72390 0.62562 0.91669 0.85579 0.88635 0.17200 0.07593 0.14667 1.17434 0.81420 0.73051 0.63506 0.94862 0.86690 0.81298 0.20676 0.07156 0.10404 1.17435 0.81421 0.73136 0.62636 0.79680 0.90545 0.92178 0.08192 0.11272 0.20503 1.17430 0.81420 0.73528 0.63464 0.86017 0.83793 0.95830 0.09065 0.08242 0.21568 1.17452 0.81378 0.74946 0.33058 0.93784 0.80190 0.79737 0.02786 0.20460 0.19441 1.17448 0.81382 0.74430 0.33982 0.93515 0.79305 0.82415 -0.01412 0.20224 0.20568 1.17427 0.81418 0.72590 0.65155 0.88268 0.89828 0.89417 0.11568 0.18096 0.16601 1.17423 0.81430 0.73157 0.65962 0.84039 0.88568 0.94536 0.07162 0.12492 0.17565 1.17430 0.81433 0.72560 0.60339 0.83540 0.89025 0.92845 0.06834 0.12570 0.18349 1.17459 0.81410 0.79322 0.24658 0.79329 0.81552 0.85640 0.09942 0.10105 0.04565 1.17426 0.81438 0.72513 0.68364 0.91244 0.88494 0.90379 0.21740 0.16622 0.20080 0.51303 0.29748 0.51555 0.26996 0.51206 0.28172 0.51371 0.29095 0.51382 0.29355 0.51213 0.28120 0.51533 0.24717 0.51016 0.32237 0.51001 0.32035 0.51714 0.27177 0.50489 0.28184 0.50986 0.25633 0.51370 0.28628 0.50712 0.26426 0.51370 0.28301 0.51044 0.24704 0.50817 0.24325 0.49835 0.22128 0.49416 0.19570 0.51125 0.28276 0.51043 0.27949 0.51088 0.26695 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 O N N 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 -0.277211 -0.061504 -0.377329 -0.399603 -0.393814 -0.391470 -0.364968 -0.369965 -0.403566 -0.032320 -0.018562 -0.503686 -0.423356 -0.349245 0.260187 -0.683002 0.189486 0.214489 0.206224 0.195334 0.192632 0.206670 0.237509 0.167466 0.169633 0.211094 0.213274 0.233810 0.200028 0.228619 0.203291 0.242518 0.248571 0.280367 0.310144 0.205991 0.210086 0.222176 0.00000 -9.22860004e-01 6.57690228e-02 1.13716798e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3457 0.1672 2.8904 3.7262 -94.9062 -94.0650 -102.0905 -2.7643 12.3040 1.3935 2.1144 2.9556 -5.0700 -2.7643 12.3040 1.3935 -61.3404 48.7120 21.0584 -0.6632 9.1049 49.7856 -23.5976 17.5854 1.1873 -0.6147 -8630.0586 -1332.9930 -500.3325 23.6473 99.3534 123.8190 64.5790 3.2428 65.8607 -1646.7661 -1619.0780 -305.5540 44.3901 -32.8062 33.0647 0 -692.3143347 2.423E-9 6.062E-6 1.5719895,2.1974014,-3.7693909,-2.0552131,9.1476973,1.036034 C01 [X(C13H22N2O1)] -0.92286 0.065769 1.137168 @ 0.000005613 0.000005361 -0.000010236 0.000001179 -0.000000582 0.000003421 0.000018394 -0.000007522 0.000000384 -0.000005378 0.000000420 0.000001860 0.000001151 -0.000005724 -0.000004724 0.000006308 -0.000003023 -0.000003520 -0.000003554 0.000001646 0.000002017 0.000002654 -0.000003864 -0.000003035 -0.000006280 -0.000010209 -0.000004198 -0.000000248 -0.000001374 0.000002557 0.000002686 -0.000002260 0.000014515 0.000009460 0.000007224 0.000008767 -0.000016276 0.000015182 -0.000023535 0.000009339 -0.000004149 -0.000000978 -0.000022933 0.000006275 0.000018878 -0.000001416 0.000007930 -0.000004769 0.000001452 -0.000004311 -0.000000873 0.000002898 -0.000003361 -0.000003265 0.000002081 -0.000002061 -0.000000133 0.000002921 -0.000001240 -0.000001508 0.000001782 -0.000003332 -0.000001229 -0.000001739 -0.000004868 -0.000001841 0.000000752 -0.000002301 -0.000000479 0.000001537 -0.000000026 0.000000138 -0.000001717 -0.000000987 0.000000120 -0.000000145 -0.000005115 0.000000118 -0.000003680 0.000000522 -0.000001091 0.000000208 -0.000002551 -0.000000301 -0.000002327 0.000004718 -0.000003766 -0.000001541 -0.000001163 -0.000000884 0.000001632 0.000002975 0.000007543 -0.000007086 0.000007450 -0.000001866 -0.000000048 -0.000005556 0.000009818 -0.000000370 0.000004096 -0.000000835 -0.000001313 0.000000079 0.000004033 -0.000000722 0.000001771 -0.000000446 0.000003318 0.000003949 -0.000002062 0.000001408 0.000005982 0.000001404 200.1518999999999 AuxInfo=1/0/N:16,14,4,11,5,6,10,12,13,7,8,9,15,3,2,1/E:(5,6)(10,11)/CRV:4.2,7.2,13.3,16.1/rA:38O1NNCCCCCCC2C2CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2;s9;s10;;s3s11;s12;s1s3s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s13;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000028089 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,4,11,5,6,10,12,13,7,8,9,15,3,2,1/E:(5,6)(10,11)/CRV:4.2,7.2,13.3,16.1/rA:38O1NNCCCCCCC2C2CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2;s9;s10;;s3s11;s12;s1s3s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s13;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7110.inp" -scrdir="/scratch/" chk=000028089-Freq.chk nprocshared=8 mem=31GB #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 000028089 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000734 0.000128 0.088866 0.028030 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.830728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.8177963430 204 472 204 61 61 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 38 38 38 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,4,11,5,6,10,12,13,7,8,9,15,3,2,1/E:(5,6)(10,11)/CRV:4.2,7.2,13.3,16.1/rA:38O1NNCCCCCCC2C2CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2;s9;s10;;s3s11;s12;s1s3s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s13;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980261 0.000000 2.324399 5.435924 0.000000 8.854237 2.942235 7.725150 0.000000 7.375693 2.491022 6.418412 1.546057 0.000000 9.125813 2.492629 7.641715 1.546488 2.534435 0.000000 6.610105 1.486431 5.524257 2.541757 1.541105 2.934174 0.000000 8.465736 1.485836 6.867683 2.542373 2.932810 1.542067 2.457704 0.000000 6.601158 1.487844 4.941309 4.352545 3.830899 3.816354 2.471458 2.446928 0.000000 5.197386 2.476001 3.542037 5.279708 4.368821 4.958875 2.988784 3.775218 1.475209 0.000000 4.066750 3.576698 2.453244 6.227014 5.118681 6.034409 3.830362 4.955175 2.709014 1.233908 0.000000 2.460972 7.142818 2.470999 8.877031 7.487495 8.970897 7.026413 8.544519 7.023277 5.754008 4.798249 0.000000 2.839564 4.975398 1.477410 7.474071 6.226843 7.385175 5.058782 6.391732 4.182807 2.707710 1.473880 3.864016 0.000000 2.977179 8.665452 3.681080 10.387830 8.972388 10.515921 8.512132 10.078890 8.476005 7.147184 6.099554 1.547771 4.957575 0.000000 1.270210 6.426096 1.388159 8.401422 6.981314 8.515281 6.262413 7.889034 6.096081 4.713137 3.623012 1.531835 2.501794 2.554533 0.000000 4.423519 9.565414 4.959179 11.049620 9.680121 11.182651 9.422573 10.914965 9.538985 8.302128 7.349731 2.566477 6.335287 1.542466 3.925795 0.000000 9.329416 3.376689 8.306559 1.110065 2.181110 2.181988 2.830787 2.832622 4.599368 5.616390 6.604928 9.601676 7.883994 11.096253 8.991997 11.845014 0.000000 9.485231 3.936864 8.429787 1.106394 2.195377 2.193650 3.506228 3.505684 5.389756 6.251460 7.137132 9.338803 8.317015 10.827527 9.009277 11.360185 1.781274 0.000000 7.057878 2.759273 6.018648 2.182921 1.106981 2.822078 2.166181 3.349626 4.110097 4.455518 5.078631 6.834955 6.077099 8.326482 6.527945 8.910714 3.094674 2.507214 0.000000 7.396794 3.441807 6.780794 2.196548 1.106886 3.503029 2.174133 3.929267 4.636750 5.011187 5.616922 7.683886 6.584847 9.098147 7.162102 9.799221 2.498138 2.561836 1.787204 0.000000 10.216500 3.443563 8.692243 2.197847 3.503591 1.107114 3.930507 2.175929 4.615591 5.879848 7.007794 10.051305 8.394699 11.597749 9.600766 12.244815 2.500079 2.560357 3.845376 4.359051 0.000000 8.949805 2.760982 7.366437 2.181873 2.820527 1.107082 3.350817 2.166781 4.096466 5.062437 6.042169 8.504011 7.312387 10.043611 8.218464 10.595753 3.094392 2.503898 2.657093 3.843095 1.788125 0.000000 5.525928 2.110407 4.596551 3.504142 2.187365 3.931593 1.104380 3.400101 2.657443 2.576407 3.107630 6.068170 4.163225 7.519203 5.239846 8.487075 3.843285 4.353069 2.481586 2.526172 4.973592 4.165143 0.000000 7.129870 2.157514 6.210746 2.830315 2.186656 3.357483 1.123741 2.748951 2.773960 3.423341 4.291728 7.846343 5.524677 9.286028 6.939425 10.280994 2.661401 3.846709 3.094147 2.486988 4.165142 4.047115 1.795817 0.000000 8.950325 2.162286 7.483996 2.831981 3.361269 2.184417 2.755574 1.124083 2.756684 4.160848 5.365046 9.289941 6.820118 10.803169 8.499942 11.724021 2.664490 3.846246 4.050342 4.169715 2.482001 3.092407 3.748667 2.568163 0.000000 8.862130 2.115374 7.050502 3.503750 3.931390 2.184718 3.404941 1.107029 2.626722 3.975674 5.162485 8.795710 6.599665 10.319566 8.182501 11.138468 3.845519 4.349576 4.163818 4.973908 2.522804 2.477557 4.213114 3.747351 1.797294 0.000000 7.080272 2.171441 5.635711 4.619331 4.215829 4.218746 2.770945 2.773675 1.123455 2.115009 3.233637 7.811992 4.650421 9.217436 6.745310 10.363173 4.594880 5.715230 4.737909 4.881750 4.885549 4.741217 3.043052 2.599717 2.608766 3.056320 0.000000 7.237702 2.107698 5.342491 4.890693 4.597545 4.017432 3.408315 2.598972 1.108092 2.115664 3.247200 7.446211 4.662456 8.885583 6.606943 9.904577 5.194436 5.881737 4.764562 5.514038 4.669466 4.179373 3.677897 3.751556 3.004428 2.288934 1.787713 0.000000 3.351852 6.955364 2.550946 8.783773 7.499166 8.704247 7.052527 8.284562 6.838793 5.648696 4.793754 1.108058 4.028048 2.195718 2.191815 2.844689 9.578817 9.236161 6.769183 7.841086 9.749991 8.142413 6.194484 7.952112 9.111469 8.413118 7.726119 7.111734 0.000000 2.850627 6.986709 3.071014 8.383933 6.970387 8.618714 6.710862 8.361842 7.086920 5.928524 5.102586 1.108895 4.374203 2.173446 2.141153 2.755510 9.133068 8.746981 6.266891 7.072295 9.706188 8.137347 5.768000 7.561119 9.121667 8.714089 7.884615 7.599870 1.781146 0.000000 3.266205 9.011233 3.740775 10.969343 9.585970 10.982261 8.987694 10.420269 8.655280 7.279719 6.174885 2.181343 4.928973 1.107674 2.836181 2.184431 11.659117 11.479766 8.975720 9.786501 12.048373 10.520573 8.004597 9.733360 11.128282 10.572176 9.376393 8.974878 2.525921 3.088649 0.000000 2.626256 8.966700 4.025007 10.602979 9.127059 10.865148 8.652050 10.417020 8.768391 7.408053 6.319311 2.162476 5.106522 1.105155 2.704784 2.189914 11.237674 11.052701 8.565184 9.131199 11.964016 10.478530 7.605160 9.336579 11.062631 10.749931 9.413310 9.286315 3.089019 2.530768 1.773092 0.000000 3.406344 5.673537 2.134281 8.337871 7.173957 8.123072 5.920089 7.006878 4.664364 3.248089 2.120209 4.443363 1.109319 5.331300 3.128525 6.750437 8.710468 9.225102 7.056914 7.583873 9.081651 8.064339 5.105596 6.310533 7.385944 7.086798 5.042987 4.966296 4.520875 5.137856 5.070086 5.512999 0.000000 2.335425 5.422404 2.072756 7.693268 6.356463 7.809540 5.213269 6.864042 4.712537 3.288629 2.146082 4.027593 1.106859 4.979940 2.517704 6.422567 8.015006 8.523669 6.297335 6.533697 8.836570 7.826005 4.222716 5.548468 7.187532 7.215902 5.010944 5.365516 4.468299 4.426945 5.043022 4.885373 1.779139 0.000000 3.233193 5.237169 1.020964 7.554784 6.348723 7.314354 5.540226 6.592025 4.818585 3.554058 2.684746 2.606558 2.156991 3.914022 2.094316 4.980483 8.230385 8.220874 5.835930 6.843957 8.338207 6.920800 4.734494 6.342831 7.321591 6.657816 5.660633 5.053020 2.243611 3.189990 3.950879 4.490817 2.664141 2.983203 0.000000 5.035104 9.499509 5.079545 11.030141 9.743803 11.030803 9.509600 10.784754 9.487520 8.315011 7.433564 2.839476 6.523346 2.203631 4.293562 1.106688 11.885918 11.322639 8.908486 9.972729 12.059741 10.363254 8.645377 10.433059 11.658844 10.913530 10.385110 9.741033 2.669934 3.109510 2.559421 3.117392 6.893340 6.789687 4.879625 0.000000 4.644018 9.475552 5.302981 10.684204 9.309381 10.934812 9.208697 10.801244 9.607677 8.442505 7.566589 2.833678 6.667458 2.197168 4.213318 1.106557 11.489823 10.908169 8.512891 9.344828 11.996630 10.342626 8.290921 10.077948 11.614483 11.106726 10.433677 10.047173 3.223690 2.566388 3.109589 2.549537 7.233320 6.678520 5.341246 1.787140 0.000000 5.061253 10.619138 5.829154 12.125415 10.737465 12.276090 10.456782 11.984624 10.540194 9.261687 8.255780 3.528754 7.143552 2.196416 4.741430 1.105169 12.903558 12.437276 9.986340 10.821354 13.341608 11.698554 9.496124 11.284567 12.775390 12.204923 11.334161 10.905023 3.851924 3.777716 2.525821 2.540874 7.465897 7.166419 5.915825 1.786003 1.786056 0.000000 C13H22N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,14,4,11,5,6,10,12,13,7,8,9,15,3,2,1/E:(5,6)(10,11)/CRV:4.2,7.2,13.3,16.1/rA:38O1NNCCCCCCC2C2CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2;s9;s10;;s3s11;s12;s1s3s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s13;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8859072 0.1529157 0.1400082 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= 9870 NPrTT= 49230 LenC2= 8222 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.943663728698 -691.891318372902 0.052345355797 -692.169726944210 -0.278408571308 -692.002760845054 0.166966099156 -692.279212042381 -0.276451197328 -692.312066704846 -0.032854662464 -692.313445442008 -0.001378737162 -692.314147777826 -0.000702335818 -692.314229666250 -0.000081888425 -692.314240069791 -0.000010403541 -692.314445176780 -0.000205106989 -692.314445448714 -0.000000271934 -692.314445438876 0.000000009838 -692.314445612073 -0.000000173197 -692.314445644120 -0.000000032046 -692.314445645444 -0.000000001324 -692.314445645641 -0.000000000198 -692.314445645686 -0.000000000044 -692.314445646 18 6.886458071896e+02 -3.657982458989e+03 1.253204409811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 4160749568 MDV= 3941978390 LenX= 3941978390 LenY= 3941936333 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943083. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.23D+02 5.41D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.26D+02 2.98D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 4.35D-01 6.52D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 8.26D-05 6.65D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 6.24D-09 6.02D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 3.63D-13 5.18D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.87D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.62D-15 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.479 4.052 142.403 12.577 1.015 128.011 299.279 4.713 211.530 36.177 -1.146 233.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.700S 2017-04-29T21:49:05.000+02:00 -18.72690 -14.02822 -13.99063 -9.99654 -9.95693 -9.94592 -9.91805 -9.91140 -9.91103 -9.90951 -9.90522 -9.89194 -9.89023 -9.88952 -9.88723 -9.88222 -0.94047 -0.84482 -0.84337 -0.72733 -0.71952 -0.70037 -0.67696 -0.66711 -0.63228 -0.60882 -0.55911 -0.55446 -0.54216 -0.52428 -0.48894 -0.47413 -0.44752 -0.43395 -0.42755 -0.42123 -0.41089 -0.40445 -0.39703 -0.38838 -0.38150 -0.36995 -0.36191 -0.35820 -0.35518 -0.34597 -0.33523 -0.32815 -0.31974 -0.30594 -0.30003 -0.29123 -0.28269 -0.28008 -0.27311 -0.27031 -0.24052 -0.23220 -0.21483 -0.19685 -0.16656 -0.01971 -0.00068 0.01284 0.06223 0.08458 0.09148 0.09311 0.09930 0.10687 0.10797 0.11624 0.12047 0.12774 0.12838 0.13292 0.13712 0.14334 0.15571 0.15858 0.16595 0.16697 0.16822 0.17811 0.17927 0.18528 0.18654 0.18896 0.19748 0.20112 0.20283 0.20412 0.20592 0.21048 0.21677 0.21890 0.22941 0.23131 0.24082 0.24897 0.25433 0.25882 0.27230 0.27638 0.27821 0.28368 0.29552 0.30105 0.30245 0.30878 0.31316 0.33253 0.33818 0.34137 0.34998 0.35184 0.36407 0.36992 0.37743 0.38303 0.39437 0.40993 0.42057 0.43047 0.43160 0.44711 0.44912 0.46571 0.46898 0.48058 0.49244 0.50103 0.51475 0.51858 0.54454 0.55373 0.56119 0.61317 0.63108 0.63297 0.66068 0.69549 0.70852 0.73525 0.77202 0.79054 0.82794 0.83210 0.84618 0.85112 0.86824 0.87836 0.88838 0.90642 0.92238 0.94283 0.96207 0.96924 0.97609 0.98298 0.99478 1.01316 1.01644 1.04660 1.04999 1.05598 1.06648 1.09824 1.11014 1.11890 1.12727 1.13279 1.13668 1.15624 1.16872 1.17472 1.19319 1.22197 1.22366 1.23715 1.27312 1.31822 1.38572 1.39307 1.41789 1.45303 1.55966 1.69903 22.38247 22.41982 22.50393 22.55615 22.57753 22.58733 22.61022 22.63178 22.64546 22.66049 22.67328 22.67590 22.84862 31.47436 31.54596 41.56440 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 O N N 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 -0.277193 -0.061811 -0.377443 -0.399226 -0.394260 -0.391477 -0.364783 -0.369986 -0.403594 -0.032306 -0.018574 -0.503656 -0.423339 -0.349153 0.260210 -0.683038 0.189428 0.214447 0.206348 0.195392 0.192615 0.206686 0.237527 0.167532 0.169697 0.211116 0.213272 0.233812 0.200020 0.228607 0.203268 0.242480 0.248565 0.280371 0.310175 0.206001 0.210094 0.222177 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 O N N C C C C C C C C C C C C C -0.277193 -0.061811 -0.067268 0.004648 0.007480 0.007825 0.040276 0.010827 0.043490 -0.032306 -0.018574 -0.075029 0.105598 0.096595 0.260210 -0.044767 0.00000 -9.17344584e-01 1.21870172e-01 -1.13672231e+00 2.04479064e+02 4.05212205e+00 1.42403399e+02 1.25769975e+01 1.01548599e+00 1.28010855e+02 -7.1344 -2.8966 -0.0009 -0.0008 -0.0007 3.2937 8.7692 24.1198 28.5483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3710 13.6441 26.8341 34.0539 59.3073 70.8141 81.4126 123.1561 172.9811 206.6429 218.2454 234.3188 236.7888 252.8324 270.1535 291.3153 314.0699 333.6419 357.5706 382.5167 395.8837 452.2823 473.1715 527.0355 554.6911 583.4722 594.9496 700.9926 746.4156 751.8797 792.1151 806.9358 850.9419 857.0726 866.9159 882.1795 910.4933 912.0909 959.8972 977.3173 989.3881 1004.9836 1035.9879 1045.6570 1058.1520 1079.0470 1093.8899 1097.4112 1112.9293 1123.3702 1146.0124 1152.6336 1172.4121 1194.5869 1201.8298 1221.5291 1236.2117 1248.3910 1263.8327 1270.0664 1275.7859 1287.7147 1306.1391 1328.7226 1334.9093 1338.1176 1341.6298 1348.3202 1354.0546 1363.5633 1387.5954 1390.9428 1447.6596 1451.1203 1453.1650 1461.1453 1467.4562 1467.5636 1468.8625 1475.8511 1477.5009 1479.0642 1479.5923 1486.3907 1613.2242 2284.6857 2809.1560 2814.3460 2829.8308 2965.8057 2967.3416 2971.9232 2974.3523 2985.7960 2988.8349 2992.6734 2995.4480 3013.4689 3026.2908 3028.6153 3034.7598 3044.3844 3047.9610 3049.3063 3056.7545 3074.5730 3076.6155 3560.8866 3.7776 2.6139 3.4709 3.8756 3.5729 3.7490 2.1584 3.5847 2.8557 4.0086 2.8455 1.3607 1.7722 2.5970 3.4367 2.0503 3.7107 3.5065 4.8669 1.8258 3.3733 2.9319 2.8708 2.0462 1.7596 2.6315 2.3221 4.3941 1.1763 3.7376 3.8899 1.4757 2.2365 1.6026 1.3422 2.2722 2.1868 2.3425 1.2972 1.8312 2.5499 2.2678 3.1916 2.2434 2.5046 1.4000 1.8534 2.1470 2.3646 2.5710 2.3663 1.3260 2.9512 1.2863 1.6767 1.1162 1.3616 1.4157 1.2462 1.2635 1.2292 1.3775 1.2428 1.3020 1.3950 1.4081 1.4308 1.4930 1.6118 1.4338 1.4737 1.2147 1.1008 1.0883 1.0843 1.0873 1.4550 1.1185 1.0982 1.0491 1.2836 1.0497 1.0978 1.0821 6.5236 11.7402 1.0708 1.0716 1.0691 1.0638 1.0628 1.0387 1.0560 1.0626 1.0611 1.0638 1.0844 1.0863 1.0978 1.0947 1.0958 1.0886 1.1027 1.1003 1.1035 1.0988 1.1020 1.0783 0.0002 0.0003 0.0015 0.0026 0.0074 0.0111 0.0084 0.0320 0.0503 0.1009 0.0799 0.0440 0.0585 0.0978 0.1478 0.1025 0.2157 0.2300 0.3666 0.1574 0.3115 0.3534 0.3787 0.3349 0.3190 0.5278 0.4843 1.2722 0.3861 1.2449 1.4380 0.5661 0.9541 0.6936 0.5943 1.0418 1.0681 1.1482 0.7042 1.0305 1.4707 1.3495 2.0182 1.4452 1.6523 0.9604 1.3066 1.5234 1.7256 1.9116 1.8311 1.0379 2.3901 1.0815 1.4269 0.9813 1.2260 1.3000 1.1728 1.2008 1.1788 1.3458 1.2492 1.3543 1.4647 1.4855 1.5174 1.5992 1.7411 1.5707 1.6718 1.3847 1.3592 1.3502 1.3491 1.3677 1.8461 1.4193 1.3960 1.3464 1.6509 1.3530 1.4160 1.4086 10.0028 36.1060 4.9785 5.0009 5.0441 5.5131 5.5137 5.4054 5.5043 5.5813 5.5847 5.6136 5.7326 5.8121 5.9236 5.9160 5.9459 5.9445 6.0358 6.0276 6.0749 6.1201 6.1457 8.0558 0.1504 5.1215 3.2426 1.7575 0.5501 0.9781 1.0760 1.8508 0.8370 10.6714 8.9071 2.5763 4.8171 5.1125 3.2800 6.9806 3.9918 0.4069 0.0090 1.1519 6.9383 0.1348 4.7811 34.8737 69.8433 21.3682 17.7699 0.3817 10.1695 10.9790 1.5155 0.0458 3.7886 6.8774 2.2970 2.6618 2.0906 8.8341 2.7676 2.7333 22.9746 10.0548 0.8929 14.6962 2.4291 9.0810 25.4451 18.0635 7.3911 5.3413 2.8383 8.6407 21.8931 2.9212 49.6345 59.8574 31.9386 10.5955 2.1752 13.1943 15.0317 6.2585 9.0105 34.7292 14.3740 9.4457 1.0107 1.5725 17.9656 5.2732 8.2143 9.9368 11.5027 8.6922 1.1532 12.9352 176.1671 42.3331 13.2525 1.9168 84.5377 18.2306 5.9488 16.4487 177.0130 0.1703 28.8321 55.9737 228.3080 34.7990 39.4082 28.2428 22.8289 28.9235 31.8246 31.6501 12.4529 72.1047 13.4023 12.6926 62.6261 26.7535 12.6699 0.0677 95.0744 50.4053 76.3204 19.8426 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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