Gaussian 09 GINC-KIMIK2029 CBGUSER 000194179 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.1351999999998 0 1 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,23,21,13,12,1,6,10,7,11,4,8,5,9,2,3/E:(8,9)(10,11)(16,18)(17,19)(20,22)(21,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1,23.1,25.1/rA:41O1OO1OOOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7080.inp" -scrdir="/scratch/" chk=000194179.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194179 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 16 16 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 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 21 37 21 22 38 23 39 24 40 25 41 22 23 24 25 14 20 33 15 35 36 16 21 26 17 20 27 18 28 29 19 30 31 22 23 32 24 25 34 1.2163 1.3663 0.9997 1.2087 1.3678 0.9995 1.3556 1.0331 1.3674 1.0016 1.3694 1.0002 1.2073 1.2101 1.2054 1.2049 1.4705 1.398 1.0257 1.4863 1.0263 1.0255 1.5488 1.5299 1.1399 1.5437 1.5467 1.1266 1.5376 1.1175 1.1143 1.5348 1.1164 1.1129 1.5167 1.5237 1.1325 1.517 1.5196 1.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 23 24 25 14 14 20 15 15 35 12 12 12 16 16 21 13 13 13 17 17 20 14 14 14 18 18 28 15 15 15 19 19 30 16 16 16 22 22 23 17 17 17 24 24 25 1 1 12 2 2 3 4 4 8 5 5 9 6 6 10 7 7 11 2 4 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 39 40 41 20 33 33 35 36 36 16 21 26 21 26 26 17 20 27 20 27 27 18 28 29 28 29 29 19 30 31 30 31 31 22 23 32 23 32 32 24 25 34 25 34 34 12 15 15 3 14 14 8 18 18 9 18 18 10 19 19 11 19 19 112.2049 112.9459 111.7187 112.7283 112.9923 119.9044 116.4082 123.6239 110.733 109.985 106.6054 111.8703 111.7982 108.495 110.4792 107.7527 106.1783 116.6224 104.8632 107.2414 107.0644 109.9657 110.981 116.9859 107.6953 108.9952 107.2356 109.3311 106.0381 115.6612 109.1054 108.6246 109.2179 108.5978 105.1114 111.4311 111.555 107.6152 110.0574 108.6778 107.3458 111.6871 111.4836 107.9011 110.0856 107.795 107.7107 121.4598 123.6462 114.872 120.8793 111.8316 127.2003 121.1116 108.9455 129.937 122.2338 110.3231 127.443 121.5604 109.0884 129.3496 121.092 108.5681 130.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 39 39 40 40 41 41 20 20 20 33 33 33 14 14 33 33 35 35 35 36 36 36 12 12 12 21 21 21 26 26 26 12 12 16 16 26 26 13 13 13 20 20 20 27 27 27 13 13 17 17 27 27 14 14 14 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 16 16 23 23 32 32 16 16 22 22 32 32 17 17 25 25 34 34 17 17 24 24 34 34 2 2 4 4 5 5 6 6 7 7 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 23 23 24 24 25 25 14 14 14 14 14 14 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 14 8 18 9 18 10 19 11 19 16 21 26 16 21 26 1 15 1 15 17 20 27 17 20 27 18 28 29 18 28 29 18 28 29 2 3 2 3 2 3 19 30 31 19 30 31 19 30 31 1 12 1 12 1 12 22 23 32 22 23 32 22 23 32 24 25 34 24 25 34 24 25 34 4 8 4 8 4 8 5 9 5 9 5 9 6 10 6 10 6 10 7 11 7 11 7 11 3.9939 -179.1965 -0.4763 -179.6846 -14.7473 165.1753 -0.7808 178.7996 -1.8789 179.3864 98.3275 -137.1615 -20.4046 -78.879 45.632 162.3889 13.3295 -165.0235 -169.6754 11.9715 -46.3607 71.845 -170.1047 71.2076 -170.5867 -52.5364 34.4242 -86.3386 159.0459 -90.8185 148.4187 33.8032 153.5955 32.8328 -81.7827 28.7446 -154.6933 154.0282 -29.4097 -89.4044 87.1577 -57.1667 66.3983 -179.5301 -174.168 -50.603 63.4686 65.1672 -171.2678 -57.1962 -63.7252 114.5872 60.7769 -120.9107 -179.2059 -0.8935 60.9086 -62.5403 179.9596 -178.0869 58.4642 -59.0358 -63.5435 173.0076 55.5075 -39.3971 84.2242 -157.6968 -162.9032 -39.2819 78.7971 82.9804 -153.3983 -35.3192 119.6776 -59.4384 -116.0257 64.8583 1.2618 -177.8542 -52.5206 127.397 -176.7456 3.1719 65.1419 -114.9405 -88.8433 90.6943 146.7491 -33.7133 29.5198 -150.9426 146.9353 -31.6434 -88.5398 92.8815 28.742 -149.8368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13961 LenP2D= 43792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.92D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00262 0.00342 0.00376 0.00429 0.00457 0.00503 0.00558 0.00666 0.00919 0.01040 0.01510 0.01763 0.01886 0.02074 0.02090 0.02108 0.02139 0.02513 0.02603 0.03120 0.03397 0.03688 0.03867 0.03994 0.04053 0.04261 0.04336 0.04564 0.04600 0.04730 0.05045 0.05101 0.05237 0.05393 0.05932 0.06128 0.06400 0.06496 0.06806 0.06950 0.08137 0.08797 0.09176 0.09765 0.13388 0.13434 0.14462 0.15572 0.15731 0.15995 0.16009 0.16038 0.16517 0.16864 0.17196 0.18182 0.18489 0.18759 0.20191 0.21178 0.21665 0.23495 0.24171 0.24485 0.24948 0.24966 0.25017 0.25052 0.25077 0.25476 0.25586 0.26508 0.27155 0.27586 0.28056 0.28449 0.28845 0.29567 0.29599 0.29766 0.30164 0.30282 0.30523 0.30690 0.30906 0.31240 0.31901 0.32093 0.32157 0.32285 0.33831 0.34667 0.39408 0.41276 0.43359 0.43440 0.43790 0.44486 0.47428 0.47652 0.47746 0.47802 0.49514 0.50235 0.50581 0.51512 0.51741 0.70381 0.94769 0.99058 1.00131 1.00873 1.01830 1.15608 2.70774 6.93151 RFO step: Lambda=-1.45528083D-06. 1 2 3 0.00137401 0.00000142 0.00000000 0.00000092 0.00000016 0.00000016 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 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 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 2.40306 2.63464 1.88105 2.36192 2.62597 1.88237 2.51456 2.46120 2.61611 1.88390 2.62739 1.88182 2.37470 2.41645 2.36926 2.35991 2.77284 2.58958 1.94064 2.87220 1.95591 1.96005 2.95816 2.89097 2.09648 2.92631 2.93238 2.08580 2.94833 2.08409 2.08717 2.94940 2.08939 2.08856 2.86304 2.96061 2.08564 2.89152 2.89892 2.08512 1.89488 1.91118 1.91258 1.92434 1.92789 2.10979 2.02371 2.11499 1.91417 1.90345 1.91318 1.95011 1.97205 1.85261 1.95977 1.86812 1.85182 1.98901 1.84560 1.84458 1.89367 1.95697 1.93089 2.03078 1.88699 1.88062 1.84476 1.91959 1.89745 2.05782 1.88371 1.86664 1.89208 1.88562 1.87003 1.97269 1.93680 1.87955 1.89231 1.90343 1.87652 1.95801 1.96390 1.89782 1.89991 1.87468 1.86512 2.16982 2.08528 2.02637 2.13908 1.96561 2.17556 2.12879 1.96625 2.18809 2.18180 1.99199 2.10696 2.14886 1.95099 2.18264 2.14569 1.92214 2.21529 0.07427 3.13721 -0.04610 3.08527 -0.51756 2.54912 -0.01081 3.09238 -0.03014 3.12323 1.56397 -2.48907 -0.46660 -1.30087 0.92927 2.95175 0.27822 -2.79983 3.12855 0.05050 -0.78698 1.29138 -2.94365 1.30827 -2.89655 -0.84839 0.67771 -1.39348 2.84178 -1.55900 2.65299 0.60507 2.69883 0.62764 -1.42028 0.46058 -2.76159 2.68567 -0.53651 -1.56236 1.49864 -0.92067 1.22880 -3.04737 -2.97152 -0.82205 1.18497 1.17383 -2.95988 -0.95286 -1.11444 1.96687 1.02594 -2.17593 -3.10365 -0.02234 0.99363 -1.13649 3.09725 3.08768 0.95756 -1.09189 -1.15025 3.00282 0.95337 -0.65804 1.49150 -2.72900 -2.80329 -0.65374 1.40894 1.45892 -2.67472 -0.61203 2.30934 -0.84289 -1.81897 1.31199 0.21938 -2.93285 -0.85417 2.21605 -3.03048 0.03974 1.19711 -2.01584 -1.72367 1.37863 2.37437 -0.80651 0.36088 -2.82000 2.91041 -0.21882 -1.19107 1.96288 0.82858 -2.30066 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00012 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00005 0.00007 0.00000 -0.00020 -0.00003 -0.00004 0.00011 0.00001 0.00003 -0.00008 0.00007 0.00003 0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00002 -0.00013 0.00004 -0.00008 -0.00004 0.00005 -0.00001 -0.00005 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00006 -0.00008 0.00001 0.00002 0.00062 -0.00017 -0.00019 -0.00039 -0.00002 0.00013 -0.00011 0.00001 0.00008 0.00006 -0.00003 -0.00001 0.00032 0.00000 -0.00019 -0.00002 -0.00018 0.00005 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00023 0.00035 -0.00002 0.00002 0.00008 -0.00019 -0.00006 0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00011 -0.00015 0.00027 -0.00004 0.00005 -0.00001 -0.00002 0.00006 -0.00004 0.00005 -0.00008 0.00005 -0.00002 0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00026 0.00000 0.00000 -0.00002 0.00002 0.00037 0.00023 0.00018 0.00015 0.00000 -0.00005 -0.00009 -0.00029 0.00013 -0.00006 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00015 -0.00004 -0.00001 0.00017 -0.00002 0.00002 0.00024 0.00005 0.00008 -0.00017 -0.00022 0.00021 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0.00085 0.00077 0.00082 0.00009 0.00144 0.00019 0.00154 0.00020 0.00155 0.00012 0.00048 -0.00004 0.00032 -0.00005 0.00030 -0.00205 -0.00174 -0.00207 -0.00177 -0.00194 -0.00164 -0.00020 0.00027 0.00017 0.00065 -0.00016 0.00031 -0.00024 -0.00012 0.00004 -0.00008 -0.00012 0.00004 0.00032 -0.00321 0.00015 0.00004 -0.00015 0.00003 -0.00008 -0.00010 -0.00025 0.00003 0.00009 0.00007 -0.00005 -0.00037 -0.00005 -0.00016 -0.00029 0.00009 0.00005 -0.00021 0.00003 0.00013 -0.00016 0.00003 0.00008 -0.00039 -0.00005 0.00015 0.00015 -0.00009 0.00003 -0.00030 -0.00018 0.00019 0.00005 -0.00012 0.00022 -0.00029 -0.00011 -0.00008 -0.00016 0.00054 -0.00011 0.00014 0.00009 0.00004 -0.00026 -0.00004 -0.00021 0.00026 0.00027 0.00037 -0.00004 -0.00003 0.00027 -0.00037 -0.00021 -0.00042 0.00029 0.00016 0.00009 -0.00008 -0.00002 -0.00044 0.00037 -0.00008 0.00004 -0.00016 0.00034 -0.00028 0.00033 0.00018 -0.00018 0.00010 -0.00014 -0.00093 0.00021 -0.00002 0.00051 0.00046 -0.00018 -0.00023 0.00023 0.00001 -0.00016 -0.00002 0.00010 -0.00007 0.00014 -0.00008 -0.00006 -0.00014 0.00026 -0.00003 0.00002 0.00000 -0.00011 0.00009 0.00001 0.00042 -0.00061 0.00045 0.00029 -0.00091 0.00001 -0.00015 -0.00031 -0.00020 0.00047 0.00080 0.00033 0.00050 -0.00046 -0.00093 -0.00076 -0.00005 -0.00020 0.00116 0.00100 -0.00105 -0.00053 -0.00080 -0.00092 -0.00040 -0.00067 0.00022 0.00016 -0.00006 0.00072 0.00065 0.00044 0.00034 0.00028 0.00006 0.00309 0.00202 0.00274 0.00167 0.00311 0.00204 -0.00005 -0.00001 0.00053 -0.00041 -0.00038 0.00016 -0.00009 -0.00006 0.00048 -0.00088 -0.00075 -0.00031 -0.00018 -0.00073 -0.00060 -0.00049 -0.00030 -0.00042 -0.00031 -0.00012 -0.00024 -0.00032 -0.00013 -0.00025 -0.00079 -0.00066 -0.00077 -0.00099 -0.00086 -0.00098 -0.00133 -0.00120 -0.00132 -0.00105 -0.00122 -0.00095 -0.00112 -0.00117 -0.00133 0.00091 0.00177 0.00116 0.00203 0.00122 0.00208 0.00125 0.00108 0.00126 0.00109 0.00097 0.00080 0.00176 0.00247 0.00109 0.00180 0.00179 0.00249 -0.00012 -0.00004 0.00005 -0.00005 -0.00005 0.00007 0.00030 -0.00352 0.00005 0.00006 -0.00003 0.00006 -0.00008 -0.00018 -0.00007 0.00000 -0.00003 0.00002 -0.00006 -0.00039 -0.00007 -0.00012 -0.00021 0.00002 0.00009 -0.00023 0.00009 0.00013 -0.00013 -0.00002 0.00005 -0.00032 -0.00003 0.00010 0.00004 -0.00031 0.00010 -0.00027 -0.00012 0.00018 -0.00004 -0.00021 0.00035 -0.00031 -0.00019 0.00002 -0.00001 0.00027 -0.00019 0.00004 0.00008 0.00002 -0.00010 -0.00001 -0.00007 0.00006 0.00012 0.00012 -0.00005 0.00012 0.00030 -0.00042 -0.00006 -0.00058 0.00020 0.00013 0.00010 -0.00001 0.00020 -0.00032 0.00014 0.00009 -0.00010 -0.00007 0.00033 -0.00023 0.00025 0.00010 0.00005 0.00004 -0.00021 -0.00041 0.00013 -0.00008 0.00020 0.00025 -0.00007 -0.00014 0.00010 0.00006 -0.00018 0.00004 -0.00001 -0.00002 0.00018 -0.00014 0.00001 -0.00018 0.00025 -0.00011 0.00014 -0.00003 -0.00010 0.00010 -0.00001 0.00090 -0.00108 -0.00024 0.00090 -0.00079 0.00050 0.00005 0.00018 -0.00039 0.00073 0.00106 0.00090 0.00099 -0.00005 -0.00021 -0.00012 -0.00009 -0.00057 0.00104 0.00056 -0.00078 -0.00037 -0.00041 -0.00078 -0.00037 -0.00040 0.00063 0.00072 0.00031 0.00080 0.00089 0.00048 0.00066 0.00075 0.00034 0.00309 0.00105 0.00297 0.00093 0.00308 0.00104 -0.00008 -0.00034 0.00015 -0.00030 -0.00056 -0.00007 -0.00016 -0.00042 0.00008 -0.00195 -0.00151 -0.00167 -0.00123 -0.00203 -0.00159 -0.00014 -0.00023 -0.00017 -0.00016 -0.00025 -0.00019 0.00012 0.00004 0.00009 -0.00033 -0.00027 -0.00034 -0.00019 -0.00014 -0.00020 -0.00048 -0.00043 -0.00050 -0.00096 0.00022 -0.00076 0.00042 -0.00097 0.00022 0.00103 0.00225 0.00112 0.00235 0.00117 0.00239 -0.00080 -0.00066 -0.00082 -0.00068 -0.00097 -0.00083 0.00156 0.00274 0.00127 0.00245 0.00163 0.00281 2.40294 2.63460 1.88110 2.36187 2.62592 1.88244 2.51486 2.45767 2.61616 1.88396 2.62736 1.88187 2.37463 2.41627 2.36919 2.35991 2.77280 2.58960 1.94058 2.87181 1.95584 1.95992 2.95795 2.89099 2.09657 2.92608 2.93247 2.08592 2.94820 2.08407 2.08722 2.94908 2.08936 2.08866 2.86308 2.96030 2.08574 2.89125 2.89880 2.08530 1.89485 1.91097 1.91292 1.92403 1.92769 2.10981 2.02370 2.11526 1.91398 1.90349 1.91325 1.95012 1.97195 1.85260 1.95970 1.86818 1.85194 1.98913 1.84555 1.84469 1.89397 1.95654 1.93083 2.03020 1.88720 1.88075 1.84486 1.91959 1.89764 2.05750 1.88385 1.86674 1.89198 1.88554 1.87036 1.97245 1.93705 1.87965 1.89236 1.90346 1.87631 1.95759 1.96403 1.89775 1.90011 1.87493 1.86505 2.16968 2.08538 2.02643 2.13891 1.96565 2.17555 2.12877 1.96643 2.18795 2.18180 1.99181 2.10722 2.14876 1.95113 2.18260 2.14558 1.92225 2.21527 0.07518 3.13614 -0.04634 3.08617 -0.51836 2.54962 -0.01076 3.09257 -0.03053 3.12396 1.56503 -2.48816 -0.46560 -1.30093 0.92906 2.95162 0.27813 -2.80039 3.12958 0.05106 -0.78777 1.29101 -2.94405 1.30749 -2.89691 -0.84879 0.67833 -1.39277 2.84209 -1.55820 2.65388 0.60555 2.69949 0.62839 -1.41995 0.46367 -2.76054 2.68864 -0.53558 -1.55928 1.49969 -0.92075 1.22846 -3.04721 -2.97182 -0.82261 1.18490 1.17367 -2.96030 -0.95279 -1.11639 1.96536 1.02427 -2.17716 -3.10569 -0.02393 0.99349 -1.13672 3.09708 3.08751 0.95731 -1.09208 -1.15013 3.00285 0.95347 -0.65837 1.49123 -2.72934 -2.80348 -0.65388 1.40874 1.45844 -2.67515 -0.61253 2.30838 -0.84267 -1.81973 1.31241 0.21841 -2.93263 -0.85314 2.21831 -3.02936 0.04209 1.19828 -2.01345 -1.72447 1.37797 2.37355 -0.80720 0.35991 -2.82083 2.91197 -0.21608 -1.18981 1.96532 0.83020 -2.29785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000619 0.000109 0.005857 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135317e-06 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 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 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 21 37 21 22 38 23 39 24 40 25 41 22 23 24 25 14 20 33 15 35 36 16 21 26 17 20 27 18 28 29 19 30 31 22 23 32 24 25 34 1.2716 1.3942 0.9954 1.2499 1.3896 0.9961 1.3306 1.3024 1.3844 0.9969 1.3904 0.9958 1.2566 1.2787 1.2538 1.2488 1.4673 1.3703 1.0269 1.5199 1.035 1.0372 1.5654 1.5298 1.1094 1.5485 1.5517 1.1038 1.5602 1.1029 1.1045 1.5608 1.1057 1.1052 1.5151 1.5667 1.1037 1.5301 1.534 1.1034 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 22 23 24 25 14 14 20 15 15 35 12 12 12 16 16 21 13 13 13 17 17 20 14 14 14 18 18 28 15 15 15 19 19 30 16 16 16 22 22 23 17 17 17 24 24 25 1 1 12 2 2 3 4 4 8 5 5 9 6 6 10 7 7 11 2 4 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 39 40 41 20 33 33 35 36 36 16 21 26 21 26 26 17 20 27 20 27 27 18 28 29 28 29 29 19 30 31 30 31 31 22 23 32 23 32 32 24 25 34 25 34 34 12 15 15 3 14 14 8 18 18 9 18 18 10 19 19 11 19 19 108.5689 109.5026 109.5826 110.2565 110.4598 120.8821 115.9501 121.18 109.6736 109.0596 109.617 111.7328 112.9903 106.147 112.2865 107.0356 106.1012 113.9619 105.7449 105.6865 108.4993 112.1259 110.6319 116.3553 108.1167 107.7513 105.697 109.9845 108.7158 117.9044 107.9287 106.9508 108.4085 108.0379 107.1448 113.0266 110.9707 107.6901 108.4211 109.0583 107.5167 112.1857 112.5234 108.7371 108.8568 107.4111 106.8636 124.3213 119.4775 116.1026 122.5604 112.6214 124.6505 121.9707 112.658 125.3685 125.0077 114.1324 120.7201 123.1208 111.7833 125.0558 122.9388 110.1308 126.9266 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 37 37 38 38 39 39 40 40 41 41 20 20 20 33 33 33 14 14 33 33 35 35 35 36 36 36 12 12 12 21 21 21 26 26 26 12 12 16 16 26 26 13 13 13 20 20 20 27 27 27 13 13 17 17 27 27 14 14 14 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 16 16 23 23 32 32 16 16 22 22 32 32 17 17 25 25 34 34 17 17 24 24 34 2 2 4 4 5 5 6 6 7 7 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 21 21 22 22 23 23 24 24 25 25 14 14 14 14 14 14 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 3 14 8 18 9 18 10 19 11 19 16 21 26 16 21 26 1 15 1 15 17 20 27 17 20 27 18 28 29 18 28 29 18 28 29 2 3 2 3 2 3 19 30 31 19 30 31 19 30 31 1 12 1 12 1 12 22 23 32 22 23 32 22 23 32 24 25 34 24 25 34 24 25 34 4 8 4 8 4 8 5 9 5 9 5 9 6 10 6 10 6 10 7 11 7 11 7 4.2555 179.7492 -2.6416 176.7727 -29.6541 146.0539 -0.6193 177.1805 -1.7269 178.9476 89.6089 -142.6131 -26.734 -74.5345 53.2435 169.1226 15.9408 -160.4183 179.2526 2.8935 -45.0909 73.9906 -168.6586 74.9586 -165.9598 -48.609 38.8299 -79.8408 162.822 -89.3243 152.0051 34.6679 154.6317 35.961 -81.3762 26.3896 -158.2276 153.8773 -30.7399 -89.5168 85.866 -52.7505 70.4051 -174.6013 -170.2556 -47.1 67.8937 67.2556 -169.5888 -54.5951 -63.8526 112.6935 58.7823 -124.6716 -177.8262 -1.2801 56.9308 -65.1161 177.4595 176.9109 54.864 -62.5604 -65.9044 172.0488 54.6244 -37.7031 85.4569 -156.36 -160.6166 -37.4565 80.7265 83.59 -153.25 -35.0669 132.3153 -48.2939 -104.2191 75.1717 12.5695 -168.0398 -48.9406 126.9705 -173.634 2.2771 68.5896 -115.4993 -98.759 78.9899 136.0413 -46.2098 20.6771 -161.574 166.7543 -12.5375 -68.2436 112.4646 47.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 348.1351999999998 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,23,21,13,12,1,6,10,7,11,4,8,5,9,2,3/E:(8,9)(10,11)(16,18)(17,19)(20,22)(21,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1,23.1,25.1/rA:41O1OO1OOOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179602 0.000000 5.084449 2.241164 0.000000 6.653605 5.192099 4.258669 0.000000 3.672938 5.610596 5.585200 4.502288 0.000000 5.921573 6.768598 8.596674 8.468980 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2.775406 3.160928 3.210858 3.359891 2.576489 4.906681 1.566687 5.833337 3.176976 4.313143 2.500005 0.000000 5.256588 7.220227 8.814222 8.214726 5.517788 1.384384 2.947042 6.965192 4.881686 1.253759 3.452549 5.260103 3.331815 6.707066 3.001718 7.310867 2.565311 6.944453 1.530127 4.515358 7.617622 7.244978 5.579114 0.000000 4.777243 8.035787 9.464679 9.488785 5.787603 3.591204 1.390355 8.272880 6.131782 2.939308 1.248809 5.849855 3.280986 7.111969 3.439217 7.696958 2.573623 7.697109 1.534041 4.648580 8.268905 8.401292 6.363363 2.492361 0.000000 2.408984 2.898961 2.920337 5.495937 3.989785 7.723191 8.432157 4.084205 4.754845 7.158840 6.662153 2.071048 4.698369 1.109409 4.070301 2.167672 4.915599 3.525838 6.440256 2.535078 2.124282 4.209596 3.971399 7.023369 7.059043 0.000000 3.341325 4.755491 6.069913 5.676092 3.327622 3.531844 5.149050 4.300017 2.578182 2.858760 4.275168 2.551381 2.106071 3.981077 1.103755 4.556324 2.214443 4.245495 3.019723 2.198456 4.918895 4.555994 3.090056 2.825146 4.026032 4.482508 0.000000 3.313117 4.584941 3.857456 4.445010 2.490613 8.202209 8.704651 4.054895 3.904738 7.012489 6.764495 2.909138 4.322980 2.177245 4.400682 1.102853 5.693218 2.140449 6.988420 3.271264 3.451867 3.469337 2.707845 7.283457 7.344629 2.326326 4.696829 0.000000 4.540083 3.978202 2.475318 3.709096 3.896016 9.105841 10.126625 3.369404 4.524074 8.181827 8.327726 3.418210 5.779220 2.173613 5.543794 1.104482 6.809978 2.198165 8.188183 4.317228 2.612048 2.870924 3.530876 8.386246 8.771562 2.618631 5.606535 1.793842 0.000000 2.553194 5.743027 7.223157 8.259683 4.922826 4.324700 3.906904 6.683249 5.392210 4.121502 2.647142 3.856638 2.887316 4.978371 2.162072 5.896693 1.105658 6.307964 2.179065 2.614371 6.022785 6.977320 5.361074 3.478640 2.643126 4.754474 3.095018 5.655039 6.875583 0.000000 3.346686 4.936970 6.794652 7.730006 5.299307 3.332044 4.491576 5.898993 4.996318 3.870888 3.963671 3.519152 3.487229 4.838946 2.148818 5.952648 1.105216 6.174888 2.173872 2.774270 5.544986 6.457253 5.296727 2.988911 3.460500 4.909691 2.477623 6.036101 6.903272 1.778887 0.000000 5.274760 5.430107 4.474557 2.435789 2.759900 8.542099 9.651886 3.317300 3.134584 7.199295 8.004118 3.998111 5.146127 3.568009 5.352978 2.167663 6.868591 1.103672 7.931385 4.722483 4.333938 2.146041 2.171051 7.746141 8.408855 4.306073 5.161987 2.453027 2.466978 7.173341 7.175101 0.000000 3.252616 2.779085 3.859514 4.188610 3.327784 5.482307 7.268411 2.358074 2.512185 5.073050 6.087707 1.026944 3.614286 2.127536 2.636136 2.912510 3.783089 2.848630 5.029733 2.095143 2.756974 2.857470 2.584130 5.021801 6.045266 2.978690 2.255056 3.499561 3.780173 4.327080 3.636588 3.943899 0.000000 5.069603 7.268036 9.095803 9.497774 6.586357 2.421682 2.529208 7.898578 6.336376 3.297071 3.209411 5.647650 4.214303 7.014594 3.543112 7.935076 2.181704 7.969902 1.103398 4.692626 7.847786 8.339216 6.791043 2.137560 2.133736 7.049012 3.838471 7.853075 8.962053 2.639396 2.344065 8.866774 5.686308 0.000000 2.793082 6.553717 7.375717 7.274908 3.058808 5.062452 4.251627 6.392316 4.211962 3.547593 2.268616 3.946054 1.035024 4.914722 2.107275 5.114095 2.690968 5.183043 3.213678 2.760266 6.325582 6.211375 3.949631 3.763917 2.951325 4.869305 2.967303 4.579346 6.175606 2.614660 3.723450 5.753832 4.353043 4.230819 0.000000 3.942655 6.783237 7.720131 6.771394 3.084786 4.053721 4.084634 6.029863 3.371903 2.123932 2.918442 4.195711 1.037212 5.382127 2.101310 5.491991 2.903653 5.088623 2.967331 3.351048 6.657498 5.859872 3.594572 2.764202 3.029654 5.665536 2.316349 5.191310 6.592203 3.415938 3.819904 5.665674 4.194935 4.066729 1.693495 0.000000 5.355494 0.995411 2.387518 5.616602 6.556394 8.126600 10.150716 3.522466 5.907286 8.420257 9.040660 3.682078 7.035739 3.292057 5.838091 4.482154 6.398402 5.112229 7.789390 4.801137 1.954093 4.532769 5.796654 8.045810 8.956642 3.730969 5.642656 5.372570 4.503769 6.661729 5.759148 6.042388 3.650825 8.070185 7.545604 7.729328 0.000000 7.333204 5.396331 4.741703 0.996108 5.373115 8.822043 11.091576 2.391346 3.995115 8.098452 9.982581 5.201449 7.083177 5.007309 6.758340 4.405690 8.120877 3.282453 9.074497 6.372772 4.807901 1.961491 4.121533 8.524225 9.990764 6.075481 6.065314 5.297590 4.423546 8.753392 8.038678 3.421911 4.540723 9.817868 7.962342 7.357441 5.573763 0.000000 3.094499 5.869956 6.336524 5.507466 1.302409 5.514940 5.721842 4.960341 2.573472 3.833284 4.046470 3.175158 1.227122 4.009082 2.232227 3.806634 3.602634 3.501114 4.334798 2.573992 5.412985 4.564525 2.151420 4.360238 4.491271 4.309134 2.549338 3.401762 4.883273 3.877148 4.371839 4.004665 3.368551 5.389786 1.866491 1.850287 6.824327 6.242033 0.000000 6.814568 7.781701 9.507098 8.514204 6.768733 0.996917 4.424914 7.272408 5.493518 2.417352 5.394533 6.264994 4.980573 7.718022 4.461820 8.347124 4.155407 7.765567 3.290290 5.870771 8.357068 7.704774 6.492740 1.966220 4.349484 8.221109 3.862280 8.529617 9.362809 5.177682 4.144108 8.586853 5.743013 3.406411 5.597240 4.349474 8.456021 8.611631 5.797538 0.000000 6.610421 10.006401 11.417156 11.221514 7.379206 4.694500 0.995814 10.149840 7.793220 4.079786 2.420392 7.799247 4.959528 9.037472 5.368022 9.527607 4.526938 9.462375 3.281582 6.582771 10.230864 10.212990 8.053587 3.825161 1.972982 8.949386 5.879810 9.088034 10.605837 4.501401 5.329869 10.082211 7.975832 3.473762 4.528842 4.511884 10.922072 11.736459 6.089664 5.312963 0.000000 0.4014745 0.1189224 0.1128806 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= 274 274 274 274 274 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13946 LenP2D= 43750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.04D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1401.57229844050 -1401.76908718360 -0.196788743106 -1401.95356587332 -0.184478689720 -1400.61204033866 1.341525534664 -1402.12725367677 -1.515213338113 -1402.23724531329 -0.109991636516 -1402.25082668040 -0.013581367116 -1402.25134344998 -0.000516769575 -1402.25136044674 -0.000016996763 -1402.25137875608 -0.000018309338 -1402.25132445776 0.000054298315 -1402.25132436234 0.000000095424 -1402.25132468999 -0.000000327651 -1402.25132520898 -0.000000518987 -1402.25132522340 -0.000000014419 -1402.25132522444 -0.000000001041 -1402.25132522466 -0.000000000226 -1402.25132522471 -0.000000000049 -1402.25132522 18 1.397476480156e+03 -8.193805114746e+03 2.943620728788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16168174e+00 1.01272521e+00 5.06942675e-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 8 8 8 8 8 8 8 8 8 8 8 7 7 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 0.017880564 -0.045297985 -0.053777321 0.024758289 0.019284474 0.002787614 -0.064848763 0.003694278 -0.020043619 -0.028133437 -0.001704178 0.012778320 0.009329475 -0.027716878 -0.004357581 0.003146340 0.031059452 0.001218822 0.030108747 0.005714376 0.008402830 0.045336325 0.053266254 -0.014153206 0.025011392 0.043456047 0.051898879 -0.026653751 -0.048262987 0.046025118 -0.032506473 -0.059170404 -0.013174927 0.000392850 -0.006569292 -0.006537987 -0.004884709 -0.004707975 0.006694267 0.004409082 0.001075328 -0.007000061 -0.010063971 0.006022363 0.000176367 -0.007674262 -0.019875590 -0.018527826 -0.002335017 0.003378772 -0.015381791 -0.011603190 -0.006107675 0.002935352 0.016014240 0.008977593 -0.010163012 -0.025641801 0.053430382 0.054340052 0.043466766 -0.009981950 0.013006714 -0.030776859 -0.047277147 0.009826614 -0.018443702 -0.028378838 -0.033803285 0.024136105 0.030374504 -0.034779881 0.023824474 0.045217040 0.008571201 -0.002621006 0.008476396 0.016224953 0.002264616 -0.008342686 -0.010231012 -0.001390181 0.008006987 0.004264396 0.004942408 0.000991514 0.002318679 -0.002307445 0.001301178 0.005523101 -0.001027721 -0.002871185 0.003380263 0.012405593 0.011466162 -0.003712677 0.002525194 -0.002578435 0.000565653 -0.012310891 -0.013511801 0.007938136 -0.001004368 -0.001784957 -0.004582430 -0.001110322 0.000100093 0.006725076 -0.001608301 -0.006995392 0.000656286 0.004396576 -0.002496996 -0.002474927 -0.002319389 0.010800911 -0.007941169 0.000543602 -0.005222907 -0.004690258 -0.005627076 0.002761154 -0.000925724 0.064848763 0.021783424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1402.29646587183 -1402.29650672189 -0.000040850066 -1402.29650520317 0.000001518725 -1402.29650717845 -0.000001975285 -1402.29650727740 -0.000000098941 -1402.29650729945 -0.000000022054 -1402.29650730194 -0.000000002493 -1402.29650730229 -0.000000000347 -1402.29650730229 -0.000000000002 -1402.29650730 9 1.396292913921e+03 -8.178240586773e+03 2.936482991044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 -18.856814 -18.854039 -18.814305 -18.813266 -18.813222 -18.810558 -18.768449 -18.765328 -18.748757 -18.734402 -18.724675 -14.054627 -14.038885 -10.087947 -10.085900 -10.039937 -10.039928 -10.016037 -10.004285 -9.983700 -9.980571 -9.965129 -9.948265 -9.927482 -9.911403 -1.067522 -1.061491 -1.020796 -1.017787 -0.985068 -0.983994 -0.965766 -0.957611 -0.938471 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0.272607 0.275589 0.283600 0.290509 0.297725 0.306104 0.319721 0.323996 0.330522 0.332456 0.335519 0.349258 0.356413 0.362092 0.370223 0.375731 0.388636 0.393023 0.394363 0.397938 0.406038 0.412446 0.424118 0.428504 0.436203 0.438035 0.442046 0.454572 0.460252 0.462775 0.467517 0.477209 0.485806 0.487608 0.491534 0.500037 0.511919 0.521941 0.526797 0.548821 0.563773 0.570972 0.572275 0.577284 0.588998 0.593539 0.606324 0.608518 0.620372 0.638928 0.647895 0.652839 0.676112 0.685338 0.703252 0.708189 0.722505 0.728123 0.743203 0.757466 0.764104 0.772561 0.784705 0.791549 0.796091 0.803394 0.810845 0.824762 0.836776 0.841214 0.850354 0.857481 0.867149 0.873441 0.878757 0.893103 0.906844 0.916830 0.921005 0.932075 0.958338 0.961957 0.975854 0.983236 0.990258 1.007581 1.024525 1.034349 1.039511 1.057451 1.058485 1.079787 1.087095 1.110518 1.134157 1.140784 1.147420 1.161237 1.184327 1.197461 1.216486 1.235489 1.256801 1.277979 1.372536 1.386472 1.409619 1.518398 1.531184 1.560776 1.594456 1.641964 1.669010 1.687480 1.704279 1.706962 1.742776 1.765405 1.794253 1.840618 22.308403 22.374093 22.414734 22.428338 22.486042 22.505514 22.564006 22.577627 22.602902 22.637138 22.642846 22.663508 31.477629 31.517990 41.407868 41.421760 41.456511 41.477069 41.495260 41.505664 41.543503 41.549732 41.574433 41.594915 41.611702 29.115651 29.115610 29.116770 29.116724 29.115791 29.115780 29.116680 29.116807 29.117369 29.116194 29.117306 22.044863 22.044172 15.956849 15.957309 15.957210 15.956974 15.955826 15.957352 15.955173 15.957825 15.957601 15.956555 15.955442 15.957219 2.485670 2.547199 2.496853 2.517079 2.838937 2.857741 2.369162 2.505034 2.841710 2.855977 2.273790 2.404546 2.104873 1.563502 1.568835 1.602197 1.661685 1.938858 1.647075 1.703882 1.810665 1.915697 1.734001 1.530560 1.329404 1.405423 1.659960 1.696886 1.585067 1.928759 2.033882 1.760214 1.528808 1.630845 1.686226 1.767569 1.684128 2.027966 1.971134 2.115855 1.828622 1.789090 2.085005 1.987538 1.715773 1.976518 1.978218 1.816088 1.754518 1.999685 1.770952 1.656676 1.813837 2.139304 1.896805 2.370195 2.422885 1.890639 1.689283 2.436100 2.419616 2.395017 2.431892 2.251516 2.390915 2.413580 2.345824 2.272044 2.348038 2.421578 2.381065 2.330445 2.327841 2.203315 2.358624 2.232611 1.624241 1.566416 1.581603 1.579349 1.626609 1.417881 1.505215 1.859127 1.950298 1.696833 1.711066 1.729946 1.664328 1.568109 1.707913 2.172540 2.213063 1.891530 2.216860 1.813318 1.848127 1.844423 1.657267 2.116907 1.738884 2.043326 1.622825 1.559520 1.823357 1.762195 1.765863 1.947913 1.512994 1.990178 2.007128 2.200742 1.919916 1.807576 1.685790 1.743786 1.837024 1.833665 1.804308 1.842523 1.996693 2.379761 2.032314 1.957239 2.092078 2.223220 2.223592 2.266587 2.020957 2.168667 1.976302 2.012527 2.503651 2.162452 2.053311 2.543720 2.289875 2.417269 2.620537 2.254178 2.808959 2.362874 2.474451 2.499322 2.262849 2.271322 2.790485 2.535726 2.484480 2.591686 2.534301 2.123501 2.358400 2.271091 2.436231 2.352016 2.498478 2.453814 2.292159 2.393796 2.433162 2.382553 2.519279 2.253530 2.470872 2.622930 2.673788 2.533494 2.558272 2.687928 2.709433 2.727187 2.736037 2.626345 2.840753 2.826614 2.802236 2.905958 2.720824 2.800727 2.697675 2.826168 2.791124 2.687188 2.915446 2.802981 2.846485 2.951609 2.854095 2.895206 2.842573 2.781032 2.892717 2.744123 2.799998 2.934781 2.911012 2.831036 2.975259 2.834823 2.950462 2.763044 2.803052 3.067299 2.855027 3.010528 2.844068 3.083611 2.809261 2.878431 2.830165 2.915141 2.895736 2.817505 2.913076 3.081631 3.036726 3.184910 3.347422 4.167557 3.832848 4.670495 4.775164 4.789969 4.921060 5.102891 5.166931 5.160832 5.212635 5.249490 5.359481 5.123932 57.403560 57.406770 57.401210 57.402903 57.405110 57.397155 57.407350 57.402661 57.394020 57.386834 57.381520 57.382991 80.074635 80.072623 105.855100 105.851910 105.853529 105.851102 105.841157 105.842029 105.843877 105.841105 105.841354 105.844223 105.839036 1.396292913921D+03 PT14812S 2017-10-21T12:05:34.000+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 O O O O O O O O O O O N N 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 -0.219744 -0.400672 -0.208663 -0.403771 -0.423880 -0.398029 -0.406152 -0.214810 -0.223815 -0.195057 -0.194081 -0.429704 -0.625661 -0.146199 -0.264916 -0.460037 -0.467267 -0.268532 -0.247000 0.242168 0.129900 0.179453 0.174487 0.165389 0.141188 0.300681 0.264254 0.270991 0.262520 0.264878 0.249615 0.296771 0.358572 0.299353 0.314222 0.326996 0.383350 0.379869 0.418767 0.388435 0.386133 0.00000 -18.81056 -18.76845 -18.76533 -18.74876 -18.73440 -18.72468 -14.05463 -14.03888 -10.08795 -10.08590 -10.03994 -10.03993 -10.01604 -10.00429 -9.98370 -9.98057 -9.96513 -9.94827 -9.92748 -9.91140 -1.06752 -1.06149 -1.02080 -1.01779 -0.98507 -0.98399 -0.96577 -0.95761 -0.93847 -0.93688 -0.88194 -0.86744 -0.86337 -0.78806 -0.74165 -0.71307 -0.68768 -0.64057 -0.62777 -0.61210 -0.57039 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0.45457 0.46025 0.46278 0.46752 0.47721 0.48581 0.48761 0.49153 0.50004 0.51192 0.52194 0.52680 0.54882 0.56377 0.57097 0.57228 0.57728 0.58900 0.59354 0.60632 0.60852 0.62037 0.63893 0.64790 0.65284 0.67611 0.68534 0.70325 0.70819 0.72250 0.72812 0.74320 0.75747 0.76410 0.77256 0.78470 0.79155 0.79609 0.80339 0.81085 0.82476 0.83678 0.84121 0.85035 0.85748 0.86715 0.87344 0.87876 0.89310 0.90684 0.91683 0.92100 0.93207 0.95834 0.96196 0.97585 0.98324 0.99026 1.00758 1.02453 1.03435 1.03951 1.05745 1.05849 1.07979 1.08710 1.11052 1.13416 1.14078 1.14742 1.16124 1.18433 1.19746 1.21649 1.23549 1.25680 1.27798 1.37254 1.38647 1.40962 1.51840 1.53118 1.56078 1.59446 1.64196 1.66901 1.68748 1.70428 1.70696 1.74278 1.76541 1.79425 1.84062 22.30840 22.37409 22.41473 22.42834 22.48604 22.50551 22.56401 22.57763 22.60290 22.63714 22.64285 22.66351 31.47763 31.51799 41.40787 41.42176 41.45651 41.47707 41.49526 41.50566 41.54350 41.54973 41.57443 41.59492 41.61170 1 2 3 4 5 6 7 8 9 10 11 12 13 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85917 0.97251 0.85920 1.21959 1.06165 1.09580 0.42811 0.33510 0.29424 1.13237 0.85935 0.95566 0.88737 1.18910 1.00398 1.25194 0.41734 0.21809 0.48786 1.13253 0.85914 0.97653 0.85320 1.05259 1.28239 1.04234 0.23466 0.44548 0.35623 1.13238 0.85934 0.95733 0.88518 1.13007 1.13646 1.17748 0.36151 0.34414 0.41331 1.13238 0.85935 0.94543 0.90520 1.13994 1.07363 1.21071 0.35045 0.32728 0.48180 1.13237 0.85935 0.95744 0.88498 1.23868 1.08362 1.12374 0.46916 0.30212 0.33381 1.13236 0.85935 0.95533 0.88775 1.09059 1.14334 1.21358 0.31475 0.34917 0.45113 1.13251 0.85917 0.97210 0.86120 1.15178 1.12395 1.10787 0.39394 0.26509 0.39602 1.13250 0.85920 0.96601 0.86875 1.19051 1.14237 1.04874 0.41916 0.37262 0.32547 1.13253 0.85915 0.97474 0.86428 1.03036 1.18093 1.16601 0.31993 0.37451 0.33737 1.13254 0.85915 0.97680 0.85620 1.19145 1.12990 1.05494 0.40631 0.26162 0.35386 1.15916 0.83106 0.82528 0.73488 0.98129 1.08272 1.04863 0.15434 0.28973 0.26457 1.15926 0.83102 0.82069 0.88019 1.14139 0.96281 1.01133 0.42789 0.22000 0.27081 1.17431 0.81406 0.73156 0.60740 0.83155 0.89185 0.89164 0.01466 0.08849 0.09986 1.17436 0.81399 0.72622 0.64259 0.89829 0.79190 0.89812 0.08352 0.08568 0.13306 1.17429 0.81419 0.72240 0.67358 0.90428 0.91523 0.83894 0.14911 0.19571 0.07033 1.17426 0.81415 0.71947 0.67505 0.83139 0.95292 0.88483 0.02468 0.24116 0.13445 1.17427 0.81401 0.72642 0.63410 0.90994 0.86734 0.87435 0.13482 0.08927 0.04664 1.17424 0.81401 0.72447 0.64809 0.92234 0.87853 0.86047 0.11299 0.08277 0.03955 1.17450 0.81395 0.78498 0.26480 0.84424 0.78778 0.85868 0.08437 0.09394 0.07517 1.17468 0.81383 0.81074 0.23958 0.82945 0.84750 0.73977 0.09428 0.11300 0.18366 1.17470 0.81388 0.81219 0.25296 0.75662 0.92192 0.73322 0.10115 0.10493 0.12153 1.17464 0.81391 0.79973 0.24614 0.82942 0.80415 0.79539 0.11297 0.10720 0.15605 1.17467 0.81386 0.80964 0.23685 0.75640 0.78537 0.88143 0.14229 0.07227 0.11714 1.17467 0.81393 0.80812 0.24935 0.77631 0.91088 0.73402 0.09756 0.11914 0.14651 0.50160 0.20087 0.51156 0.18750 0.50768 0.22225 0.50756 0.23217 0.50335 0.21184 0.51004 0.23887 0.50642 0.21262 0.47826 0.15823 0.50342 0.19424 0.47758 0.14392 0.47684 0.13421 0.47246 0.14498 0.47246 0.14955 0.40493 0.16092 0.46758 0.13552 0.46834 0.13748 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 O O O O O O O O O O O N N 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 -0.257896 -0.403065 -0.235112 -0.397192 -0.426168 -0.385274 -0.397347 -0.263635 -0.325315 -0.239814 -0.222758 -0.371657 -0.725376 -0.145372 -0.247730 -0.458048 -0.452360 -0.271172 -0.257468 0.217604 0.153513 0.206897 0.160410 0.210105 0.169499 0.297528 0.300943 0.270067 0.260270 0.284802 0.251081 0.280964 0.363502 0.302338 0.378508 0.388950 0.382554 0.377995 0.434157 0.396897 0.394175 0.00000 2.64181060e+00 9.39013625e-01 8.03382092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7148 2.3867 2.0420 7.4132 -120.5337 -138.8343 -151.3253 -8.1377 6.5785 0.0246 16.3640 -1.9365 -14.4275 -8.1377 6.5785 0.0246 101.6225 131.0746 57.2656 2.4746 -17.2203 90.0937 22.4773 72.4128 24.3619 -32.2638 -7140.6440 -1535.0508 -2371.8012 135.7429 -1019.2850 511.1073 113.4884 -870.2551 303.1424 -1308.7371 -1728.0103 -536.0730 113.4783 -169.2437 270.6967 0 -1402.2965073 8.002E-9 5.256E-5 12.166263,-1.4397646,-10.7264985,-6.0501542,4.8909474,0.0182622 C01 [X(C12H16N2O11)] 2.6418106 0.9390136 0.8033821 @ 0.000033145 0.000056405 0.000008538 -0.000000931 -0.000007975 -0.000038965 0.000039278 0.000008310 -0.000005993 -0.000030387 -0.000054719 -0.000016908 -0.000168526 0.000032496 -0.000035478 0.000026362 0.000000034 -0.000017746 -0.000005078 0.000038546 -0.000030158 -0.000064183 -0.000045438 -0.000053559 -0.000043519 -0.000037728 0.000056536 0.000002077 -0.000005906 -0.000004111 0.000037325 -0.000000481 -0.000049479 0.000026670 -0.000037836 0.000005846 0.000142353 0.000090406 -0.000099661 -0.000011405 0.000015248 0.000071691 0.000176832 -0.000064213 -0.000030998 -0.000001558 -0.000082460 -0.000052758 -0.000048297 0.000010983 0.000061937 0.000093341 0.000102838 -0.000034669 -0.000022483 -0.000093852 0.000021351 -0.000156193 -0.000071054 -0.000002365 -0.000020900 0.000027724 0.000114307 0.000061232 -0.000012621 0.000090555 0.000074304 -0.000022566 -0.000115662 -0.000025598 0.000008285 -0.000092500 -0.000041775 0.000064318 0.000114375 0.000007329 -0.000017559 -0.000024113 0.000012206 0.000029196 0.000027111 0.000007996 0.000013801 0.000012421 -0.000006550 0.000019673 -0.000004816 0.000012868 -0.000014458 0.000027312 -0.000001006 0.000036066 0.000023980 -0.000014471 -0.000040189 0.000015098 -0.000025784 -0.000010140 -0.000000152 0.000023171 0.000049111 -0.000028335 0.000020226 0.000056383 -0.000009386 -0.000021223 -0.000003431 -0.000041713 -0.000024097 0.000026998 0.000001743 0.000003263 0.000030297 -0.000001052 -0.000043477 -0.000036830 0.000116346 -0.000028719 -0.000023812 0.000038878 0.000006179 -0.000033850 -0.000017452 348.1351999999998 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,21,23,12,13,1,6,10,7,11,4,8,2,3,9,5,39/E:(8,9)(16,18)(17,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1,17.1,19.1,21.1,23.1,24.1,26.2/rA:41O1OO1OOOOO1O1O1O1NN4CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH2HH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000194179 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H16N2O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1351999999998 0 1 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,21,23,12,13,1,6,10,7,11,4,8,2,3,9,5,39/E:(8,9)(16,18)(17,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1,17.1,19.1,21.1,23.1,24.1,26.2/rA:41O1OO1OOOOO1O1O1O1NN4CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH2HH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8469.inp" -scrdir="/scratch/" chk=000194179-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194179 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 16 16 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000409 0.000076 0.066064 0.023139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.622888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2443.1681749579 282 664 282 95 95 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 41 41 41 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 0 348.1351999999998 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,21,23,12,13,1,6,10,7,11,4,8,2,3,9,5,39/E:(8,9)(16,18)(17,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1,17.1,19.1,21.1,23.1,24.1,26.2/rA:41O1OO1OOOOO1O1O1O1NN4CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH2HH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385375 0.000000 5.197164 2.319829 0.000000 6.703073 5.296493 4.504520 0.000000 3.523284 5.660538 5.666391 4.534853 0.000000 6.166743 7.412127 9.214811 8.662750 6.573089 0.000000 6.157847 9.260239 10.781824 10.633123 7.024047 3.744606 0.000000 5.305416 3.139051 3.170680 2.315023 4.360957 7.260363 9.446587 0.000000 4.588744 5.141626 5.561047 3.467699 2.314754 5.553994 7.212766 3.080115 0.000000 5.474236 7.568795 8.905058 7.732578 4.944057 2.320604 3.406924 6.817606 4.313275 0.000000 4.301585 8.077535 9.261539 9.376004 5.299152 4.685868 2.319653 8.302756 6.112187 3.607843 0.000000 2.336663 2.707716 3.657529 4.726116 3.152025 5.867786 7.156331 3.022279 3.092491 5.368324 5.730218 0.000000 2.940400 6.061922 6.919061 6.443370 2.514249 4.566083 4.536003 5.574545 3.240317 2.983128 2.946628 3.410774 0.000000 2.865962 2.434120 2.465137 4.467650 3.563345 7.334307 8.459484 2.981962 3.892873 6.756679 6.831820 1.467321 4.513609 0.000000 2.442748 4.883541 6.138728 6.262343 3.197865 3.933310 4.717862 4.887972 3.237756 3.147829 3.473654 2.481317 1.519902 3.835242 0.000000 3.659986 3.765076 2.937247 3.642035 2.897766 8.076566 9.043946 3.048275 3.602233 7.093813 7.275848 2.510875 4.681240 1.565391 4.473094 0.000000 2.969781 5.495683 7.092834 7.699747 4.678781 3.352744 3.776349 6.110377 4.701605 3.261715 2.927831 3.567674 2.572901 4.891866 1.548536 5.788126 0.000000 4.482876 4.439830 3.829398 2.418358 2.435115 7.672951 8.957843 2.465481 2.477194 6.525733 7.387366 2.948033 4.514934 2.655766 4.473294 1.560189 5.958423 0.000000 4.404467 6.921516 8.563076 8.686316 5.560385 2.414536 2.398848 7.247362 5.424067 2.473251 2.492930 4.981867 3.146525 6.359589 2.663853 7.127347 1.560755 7.087742 0.000000 1.271645 3.807248 4.846576 5.819531 3.028235 5.327605 6.000566 4.313020 3.511526 4.687743 4.429408 1.370346 2.449083 2.468804 1.551746 3.322423 2.516098 3.795722 3.968502 0.000000 4.150671 1.394189 1.249875 4.522670 4.937247 8.018685 9.572537 2.750109 4.771557 7.773360 8.122970 2.499383 5.859747 1.529834 4.964145 2.570455 5.860941 3.459318 7.331833 3.696136 0.000000 5.393393 4.068442 3.562740 1.389602 3.703482 7.724068 9.599214 1.256638 2.720236 6.900737 8.289440 3.349943 5.410608 3.144357 5.063354 2.564918 6.462384 1.515057 7.558636 4.496940 3.313325 0.000000 4.015181 4.983396 5.008060 3.357010 1.330648 6.415421 7.565536 3.158135 1.278733 5.044304 6.101058 2.775406 3.160928 3.210858 3.359891 2.576489 4.906682 1.566687 5.833337 3.176976 4.313143 2.500005 0.000000 5.256587 7.220226 8.814222 8.214726 5.517787 1.384385 2.947042 6.965192 4.881685 1.253758 3.452549 5.260103 3.331814 6.707066 3.001718 7.310866 2.565311 6.944452 1.530127 4.515358 7.617622 7.244978 5.579114 0.000000 4.777242 8.035787 9.464679 9.488785 5.787603 3.591204 1.390354 8.272881 6.131782 2.939308 1.248808 5.849855 3.280986 7.111969 3.439217 7.696958 2.573623 7.697109 1.534040 4.648580 8.268904 8.401292 6.363363 2.492361 0.000000 2.408984 2.898961 2.920337 5.495937 3.989785 7.723190 8.432157 4.084205 4.754845 7.158840 6.662153 2.071048 4.698369 1.109409 4.070301 2.167672 4.915599 3.525839 6.440256 2.535078 2.124282 4.209596 3.971400 7.023368 7.059043 0.000000 3.341324 4.755491 6.069913 5.676092 3.327622 3.531844 5.149050 4.300017 2.578183 2.858761 4.275168 2.551381 2.106071 3.981077 1.103755 4.556324 2.214443 4.245495 3.019723 2.198456 4.918894 4.555994 3.090057 2.825146 4.026032 4.482508 0.000000 3.313117 4.584940 3.857455 4.445010 2.490612 8.202208 8.704650 4.054895 3.904738 7.012489 6.764494 2.909138 4.322979 2.177244 4.400681 1.102853 5.693218 2.140449 6.988419 3.271263 3.451867 3.469337 2.707844 7.283456 7.344628 2.326326 4.696828 0.000000 4.540083 3.978202 2.475318 3.709095 3.896015 9.105841 10.126625 3.369405 4.524073 8.181828 8.327726 3.418209 5.779220 2.173613 5.543793 1.104481 6.809978 2.198165 8.188183 4.317228 2.612048 2.870923 3.530875 8.386245 8.771562 2.618631 5.606534 1.793842 0.000000 2.553194 5.743027 7.223157 8.259684 4.922826 4.324699 3.906903 6.683249 5.392210 4.121503 2.647142 3.856639 2.887316 4.978372 2.162072 5.896693 1.105658 6.307964 2.179065 2.614371 6.022785 6.977319 5.361074 3.478639 2.643126 4.754474 3.095018 5.655038 6.875583 0.000000 3.346686 4.936971 6.794653 7.730007 5.299307 3.332043 4.491575 5.898993 4.996319 3.870888 3.963670 3.519153 3.487229 4.838947 2.148818 5.952648 1.105215 6.174888 2.173871 2.774270 5.544987 6.457253 5.296727 2.988911 3.460500 4.909692 2.477623 6.036101 6.903272 1.778887 0.000000 5.274760 5.430107 4.474557 2.435790 2.759900 8.542099 9.651885 3.317301 3.134584 7.199296 8.004118 3.998110 5.146126 3.568008 5.352978 2.167663 6.868591 1.103672 7.931385 4.722484 4.333938 2.146041 2.171052 7.746140 8.408855 4.306073 5.161987 2.453027 2.466977 7.173341 7.175101 0.000000 3.252615 2.779084 3.859514 4.188611 3.327785 5.482307 7.268411 2.358075 2.512186 5.073051 6.087707 1.026944 3.614286 2.127537 2.636135 2.912510 3.783089 2.848631 5.029733 2.095143 2.756973 2.857470 2.584131 5.021800 6.045266 2.978690 2.255056 3.499560 3.780173 4.327080 3.636588 3.943900 0.000000 5.069603 7.268036 9.095804 9.497775 6.586357 2.421681 2.529208 7.898578 6.336376 3.297070 3.209411 5.647651 4.214303 7.014595 3.543113 7.935077 2.181704 7.969903 1.103398 4.692626 7.847786 8.339216 6.791043 2.137561 2.133737 7.049012 3.838471 7.853074 8.962053 2.639396 2.344064 8.866774 5.686308 0.000000 2.793081 6.553716 7.375717 7.274908 3.058808 5.062451 4.251626 6.392317 4.211962 3.547593 2.268616 3.946054 1.035024 4.914722 2.107274 5.114095 2.690968 5.183044 3.213677 2.760266 6.325582 6.211375 3.949631 3.763917 2.951325 4.869305 2.967303 4.579346 6.175606 2.614659 3.723450 5.753832 4.353044 4.230819 0.000000 3.942654 6.783237 7.720131 6.771395 3.084786 4.053721 4.084633 6.029864 3.371903 2.123932 2.918441 4.195711 1.037213 5.382128 2.101311 5.491991 2.903654 5.088623 2.967331 3.351048 6.657498 5.859872 3.594572 2.764201 3.029654 5.665536 2.316350 5.191309 6.592203 3.415938 3.819903 5.665674 4.194936 4.066729 1.693495 0.000000 5.355494 0.995411 2.387519 5.616602 6.556394 8.126599 10.150716 3.522466 5.907287 8.420258 9.040660 3.682078 7.035739 3.292058 5.838091 4.482155 6.398402 5.112230 7.789390 4.801137 1.954093 4.532769 5.796655 8.045810 8.956641 3.730969 5.642656 5.372570 4.503770 6.661729 5.759148 6.042389 3.650824 8.070185 7.545604 7.729328 0.000000 7.333204 5.396331 4.741703 0.996108 5.373115 8.822043 11.091575 2.391346 3.995115 8.098453 9.982580 5.201448 7.083176 5.007308 6.758340 4.405690 8.120877 3.282452 9.074497 6.372772 4.807901 1.961492 4.121533 8.524225 9.990764 6.075481 6.065314 5.297589 4.423546 8.753392 8.038678 3.421911 4.540723 9.817867 7.962342 7.357442 5.573763 0.000000 3.094498 5.869956 6.336524 5.507467 1.302408 5.514941 5.721841 4.960341 2.573472 3.833285 4.046470 3.175158 1.227122 4.009082 2.232227 3.806634 3.602635 3.501114 4.334799 2.573993 5.412984 4.564524 2.151420 4.360238 4.491271 4.309134 2.549339 3.401761 4.883272 3.877148 4.371839 4.004665 3.368552 5.389787 1.866492 1.850288 6.824328 6.242033 0.000000 6.814567 7.781700 9.507098 8.514205 6.768733 0.996917 4.424914 7.272409 5.493518 2.417352 5.394532 6.264994 4.980573 7.718022 4.461820 8.347124 4.155406 7.765567 3.290290 5.870771 8.357067 7.704774 6.492740 1.966220 4.349484 8.221109 3.862280 8.529616 9.362809 5.177682 4.144108 8.586853 5.743013 3.406410 5.597239 4.349473 8.456021 8.611630 5.797539 0.000000 6.610420 10.006400 11.417156 11.221514 7.379205 4.694501 0.995814 10.149840 7.793220 4.079786 2.420391 7.799247 4.959528 9.037472 5.368023 9.527607 4.526938 9.462375 3.281582 6.582771 10.230864 10.212989 8.053587 3.825162 1.972982 8.949386 5.879810 9.088033 10.605836 4.501401 5.329869 10.082210 7.975832 3.473762 4.528841 4.511883 10.922072 11.736459 6.089664 5.312963 0.000000 C12H16N2O11 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 0 348.1351999999998 AuxInfo=1/0/N:17,16,19,18,15,14,20,24,25,22,21,23,12,13,1,6,10,7,11,4,8,2,3,9,5,39/E:(8,9)(16,18)(17,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1,17.1,19.1,21.1,23.1,24.1,26.2/rA:41O1OO1OOOOO1O1O1O1NN4CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH2HH/rB:;;;;;;;;;;;;s12;s13;s14;s15;s16;s17;s1s12s15;s2s3s14;s4s8s18;s5s9s18;s6s10s19;s7s11s19;s14;s15;s16;s16;s17;s17;s18;s12;s19;s13;s13;s2;s4;s5s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014745 0.1189224 0.1128806 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= 16653 NPrTT= 86478 LenC2= 13946 LenP2D= 43750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.04D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 269 270 271 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1401.59857978717 -1401.68106075161 -0.082480964443 -1401.71976327316 -0.038702521545 -1398.89789753368 2.821865739479 -1401.92802482425 -3.030127290569 -1399.68055512538 2.247469698869 -1402.17986302123 -2.499307895848 -1402.17768465494 0.002178366291 -1402.24980659564 -0.072121940706 -1402.29605263650 -0.046246040859 -1402.29639814314 -0.000345506635 -1402.29651029626 -0.000112153126 -1402.29652771322 -0.000017416955 -1402.29654105184 -0.000013338620 -1402.29653907211 0.000001979726 -1402.29654210188 -0.000003029770 -1402.29654212368 -0.000000021795 -1402.29654227084 -0.000000147167 -1402.29654227587 -0.000000005025 -1402.29654227699 -0.000000001117 -1402.29654227705 -0.000000000068 -1402.29654227702 0.000000000038 -1402.29654228 22 1.396292726087e+03 -8.178240317521e+03 2.936482874199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489374. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.65D+02 4.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.14D+02 3.28D+00. 123 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.20D-01 5.37D-02. 123 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.74D-04 1.23D-03. 108 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.03D-08 1.38D-05. 17 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.35D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.65D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 620 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.086 7.027 152.314 3.110 3.586 164.247 328.807 22.799 274.203 -9.114 13.515 357.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4987.400S 2017-10-21T12:26:33.000+02:00 -18.85681 -18.85404 -18.81430 -18.81327 -18.81322 -18.81056 -18.76846 -18.76534 -18.74876 -18.73440 -18.72468 -14.05463 -14.03886 -10.08795 -10.08590 -10.03994 -10.03994 -10.01604 -10.00428 -9.98370 -9.98057 -9.96514 -9.94827 -9.92748 -9.91141 -1.06752 -1.06149 -1.02080 -1.01779 -0.98507 -0.98399 -0.96577 -0.95761 -0.93847 -0.93688 -0.88194 -0.86744 -0.86336 -0.78806 -0.74165 -0.71307 -0.68768 -0.64056 -0.62777 -0.61210 -0.57040 -0.56818 -0.55158 -0.54056 -0.52365 -0.50990 -0.50074 -0.49133 -0.48700 -0.46562 -0.45897 -0.45697 -0.45163 -0.44024 -0.43840 -0.43282 -0.42623 -0.41869 -0.41370 -0.40964 -0.40261 -0.38974 -0.38630 -0.38311 -0.37873 -0.37417 -0.36847 -0.36049 -0.35811 -0.35066 -0.34748 -0.34212 -0.33963 -0.33605 -0.32786 -0.32188 -0.31927 -0.31492 -0.30598 -0.28102 -0.28045 -0.27883 -0.27180 -0.24386 -0.24154 -0.22623 -0.22408 -0.22214 -0.21762 -0.19439 -0.10628 -0.09261 -0.05618 -0.04891 -0.04686 -0.01902 -0.00277 0.00811 0.03537 0.04231 0.05123 0.06528 0.07683 0.07913 0.09075 0.10025 0.10309 0.10440 0.11521 0.11955 0.12445 0.13327 0.13523 0.13884 0.14547 0.15274 0.15692 0.16492 0.16762 0.17508 0.18250 0.18649 0.19415 0.20121 0.20369 0.20785 0.21687 0.21912 0.23391 0.23606 0.25025 0.26022 0.27261 0.27558 0.28356 0.29046 0.29768 0.30605 0.31970 0.32397 0.33051 0.33246 0.33550 0.34926 0.35643 0.36210 0.37023 0.37572 0.38860 0.39303 0.39435 0.39792 0.40603 0.41244 0.42411 0.42849 0.43621 0.43804 0.44205 0.45458 0.46025 0.46277 0.46752 0.47721 0.48581 0.48758 0.49153 0.50003 0.51191 0.52193 0.52678 0.54883 0.56379 0.57097 0.57227 0.57727 0.58899 0.59354 0.60631 0.60850 0.62038 0.63892 0.64788 0.65283 0.67610 0.68531 0.70323 0.70817 0.72248 0.72811 0.74320 0.75746 0.76410 0.77256 0.78469 0.79154 0.79609 0.80339 0.81082 0.82474 0.83676 0.84121 0.85035 0.85748 0.86715 0.87342 0.87874 0.89311 0.90684 0.91683 0.92101 0.93205 0.95832 0.96194 0.97586 0.98325 0.99024 1.00757 1.02451 1.03433 1.03950 1.05745 1.05847 1.07978 1.08710 1.11051 1.13416 1.14078 1.14742 1.16124 1.18432 1.19746 1.21648 1.23548 1.25679 1.27794 1.37254 1.38647 1.40963 1.51838 1.53117 1.56076 1.59442 1.64196 1.66903 1.68748 1.70429 1.70696 1.74276 1.76541 1.79426 1.84062 22.30840 22.37409 22.41473 22.42833 22.48604 22.50552 22.56400 22.57762 22.60291 22.63713 22.64285 22.66350 31.47763 31.51801 41.40787 41.42176 41.45651 41.47707 41.49526 41.50567 41.54350 41.54972 41.57443 41.59491 41.61170 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 O O O O O O O O O O O N N 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 -0.257817 -0.403080 -0.235117 -0.397194 -0.426174 -0.385288 -0.397317 -0.263605 -0.325322 -0.239805 -0.222735 -0.371382 -0.725368 -0.145658 -0.247569 -0.458206 -0.452420 -0.271080 -0.257533 0.217338 0.153611 0.206875 0.160412 0.210173 0.169430 0.297583 0.300889 0.270145 0.260307 0.284832 0.251101 0.280950 0.363471 0.302356 0.378501 0.388939 0.382541 0.377995 0.434156 0.396898 0.394169 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 O O O O O O O N N C C C C C C C C C C C C -0.257817 -0.020539 -0.235117 -0.019199 -0.426174 0.011610 -0.003148 -0.263605 -0.325322 -0.239805 -0.222735 -0.007911 0.476228 0.151925 0.053320 0.072247 0.083512 0.009870 0.044823 0.217338 0.153611 0.206875 0.160412 0.210173 0.169430 0.00000 -2.50636891e+00 -2.06877241e-01 1.47683841e+00 2.17086353e+02 7.02713985e+00 1.52313813e+02 3.10981485e+00 3.58637072e+00 1.64247425e+02 -6.7426 -1.6154 -0.0003 0.0002 0.0006 5.9029 24.1666 30.6220 39.2559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1512 30.5042 39.2317 44.0196 50.4084 60.3324 68.9853 81.1096 86.5307 100.8107 109.8299 123.9834 139.6254 156.4585 158.3687 170.6192 193.9751 202.2872 215.2455 241.5368 246.7435 266.8708 297.6033 308.4740 344.2764 365.5211 371.1509 395.4622 429.3663 466.2823 475.4188 503.7185 517.8160 528.5701 534.4479 558.0786 584.5321 591.7374 607.5007 619.9813 628.7592 635.9928 642.2092 679.7838 680.6531 699.7312 710.9708 713.3270 725.5575 735.6812 761.9539 776.9587 811.0278 855.3491 870.9370 875.4390 886.2753 924.5061 945.6877 961.5709 1004.9357 1017.3085 1027.1915 1050.0961 1057.5554 1073.7589 1079.7099 1092.3594 1120.8760 1129.4176 1163.5291 1187.5180 1195.2669 1204.4465 1216.5361 1227.9649 1242.7076 1251.8716 1270.0461 1277.4967 1288.3893 1300.2626 1327.2404 1331.0237 1332.8295 1342.9888 1351.0468 1369.7351 1376.0993 1386.1285 1445.5539 1465.0996 1489.8041 1573.7640 1593.2449 1621.2160 1629.2183 1643.1926 1644.3985 1656.6011 1667.5246 1702.5902 2994.9077 3011.9764 3027.8107 3048.4011 3054.8619 3056.5631 3077.5699 3093.7691 3331.4304 3435.4842 3476.9681 3503.5050 3507.8380 3517.2335 3518.9242 7.8732 7.1191 10.3500 8.5142 8.1052 8.8705 10.4454 7.6751 9.4369 8.7167 9.1224 8.7834 7.9644 6.6532 4.6357 8.5357 8.0862 5.9276 7.6487 4.9336 5.2884 7.6576 3.8435 2.9117 3.7085 5.6837 6.3077 5.6298 4.6032 3.9994 3.5597 3.3335 3.2998 2.4047 1.7181 2.5732 3.0205 2.1185 3.2471 2.7636 1.3262 1.5652 1.9859 2.5255 3.3003 2.1666 3.1370 3.6684 5.5966 3.4219 4.7819 3.5025 3.2155 4.3399 4.4113 3.3972 4.1527 3.4969 3.0898 2.3492 2.2600 2.8182 2.1922 3.0417 2.4881 2.4017 1.9723 1.8367 3.2536 3.9031 1.2253 1.2040 1.3932 1.2496 1.4253 1.6499 1.4012 1.3388 1.4214 1.5087 1.7086 1.9006 1.6813 1.9260 2.0166 1.8703 1.7469 1.5026 1.8754 1.4762 1.0946 1.0886 2.0329 2.1825 2.0254 1.8526 2.3998 4.7491 3.2869 9.1463 4.9719 1.0965 1.0805 1.0606 1.0613 1.0884 1.0833 1.0837 1.1010 1.1036 1.0505 1.0909 1.0791 1.0641 1.0638 1.0643 1.0639 0.0027 0.0039 0.0094 0.0097 0.0121 0.0190 0.0293 0.0297 0.0416 0.0522 0.0648 0.0795 0.0915 0.0960 0.0685 0.1464 0.1793 0.1429 0.2088 0.1696 0.1897 0.3213 0.2006 0.1632 0.2590 0.4474 0.5119 0.5187 0.5000 0.5123 0.4740 0.4983 0.5213 0.3958 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