Gaussian 09 GINC-KIMIK2035 CBGUSER 000272063 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4413.inp" -scrdir="/scratch/" chk=000272063.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 000272063 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 21 22 22 22 5 19 15 21 19 21 7 8 23 7 9 10 11 9 12 13 14 15 16 24 17 25 18 26 16 27 28 29 30 18 31 32 20 33 34 35 22 36 37 38 1.4613 1.378 1.4631 1.3778 1.2088 1.2097 1.5195 1.5169 1.1102 1.4309 1.4766 1.3909 1.3802 1.4299 1.3814 1.3857 1.4158 1.4997 1.4093 1.093 1.4097 1.0877 1.408 1.0972 1.3897 1.0909 1.1118 1.1062 1.0892 1.3928 1.0888 1.0901 1.4881 1.1029 1.1018 1.1013 1.4875 1.1025 1.1022 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 1 1 1 7 7 8 7 7 9 5 5 6 5 5 9 6 6 8 6 6 14 7 7 16 8 8 17 9 9 18 10 10 16 2 2 2 10 10 28 11 11 14 12 12 18 13 13 17 1 1 3 19 19 19 33 33 34 2 2 4 21 21 21 36 36 37 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 19 21 7 8 23 8 23 23 9 10 10 6 11 11 9 12 12 8 13 13 14 15 15 16 24 24 17 25 25 18 26 26 16 27 27 10 28 29 28 29 29 14 30 30 18 31 31 17 32 32 3 20 20 33 34 35 34 35 35 4 22 22 36 37 38 37 38 38 118.2563 118.1116 111.1517 105.6089 108.6977 103.1788 113.34 114.5558 108.0526 119.5839 132.3626 110.1577 128.0321 121.8025 109.8575 128.7788 121.3545 108.7199 131.4485 119.8251 118.3335 123.1555 118.5056 118.2207 120.8543 120.9249 118.2818 121.1718 120.546 118.7923 121.1154 120.0794 121.4247 118.6985 119.8743 107.5394 109.8569 102.9882 113.4851 112.6868 109.7193 120.6042 119.2899 120.1059 120.6935 119.2602 120.0457 121.0311 118.9518 120.0166 122.0749 108.5583 129.3663 112.3935 110.6679 110.8184 107.6099 107.9265 107.2156 121.8811 108.8531 129.2556 110.4995 112.5019 110.899 107.4914 107.1545 108.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 21 21 21 15 15 1 1 8 8 23 23 1 1 7 7 23 23 9 9 10 10 7 7 10 10 7 7 9 9 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 6 6 15 15 6 6 6 14 14 14 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 31 31 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 5 5 5 19 19 15 15 15 21 21 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 7 8 23 3 20 10 28 29 4 22 6 11 6 11 6 11 9 12 9 12 9 12 5 11 5 11 8 13 8 13 14 15 14 15 16 24 16 24 6 13 6 13 17 25 17 25 18 26 18 26 16 27 16 27 2 28 29 2 28 29 14 30 14 30 18 31 18 31 17 32 17 32 11 30 11 30 13 32 13 32 33 34 35 33 34 35 36 37 38 36 37 38 -82.4987 166.2837 42.9109 -0.3233 179.8957 112.5656 -11.3867 -128.224 4.6448 -176.4123 -113.281 67.7298 -0.5189 -179.5081 123.9458 -55.0434 118.2566 -62.8496 1.4997 -179.6065 -122.1663 56.7275 -0.6026 178.4606 179.1018 -1.835 1.5715 -177.4783 -178.0805 2.8696 2.0133 -177.1289 -178.3671 2.4908 179.3777 -0.488 0.4942 -179.3715 -1.9318 177.2474 179.078 -1.7428 -177.9484 2.2777 0.8332 -178.9407 -179.6484 1.6609 1.3889 -177.3019 -0.9676 178.4492 178.2152 -2.368 -111.0125 10.7051 136.1823 69.8467 -168.4356 -42.9585 0.5942 -179.4738 -179.5402 0.3918 0.3738 -179.9217 -179.8508 -0.1463 -0.2049 -179.9419 178.4998 -1.2372 -0.3634 179.7052 -179.7734 0.2952 -0.7006 179.0336 179.5972 -0.6685 1.1838 -119.1574 122.0359 -178.5762 61.0826 -57.7241 115.8693 -4.2767 -125.4566 -65.2899 174.5641 53.3842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 13530 NPrTT= 69888 LenC2= 11863 LenP2D= 37951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.59D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00022 0.00263 0.00686 0.00857 0.00989 0.01278 0.01476 0.01544 0.01720 0.01797 0.01875 0.02012 0.02034 0.02081 0.02090 0.02094 0.02110 0.02146 0.02187 0.02196 0.02206 0.02320 0.02697 0.03201 0.04349 0.04607 0.05526 0.06058 0.06216 0.06836 0.07143 0.07396 0.07518 0.07636 0.08757 0.11247 0.12893 0.14708 0.15256 0.15717 0.15934 0.15976 0.15997 0.16001 0.16002 0.16012 0.16058 0.16203 0.16284 0.16408 0.16649 0.21010 0.21225 0.22014 0.22191 0.22582 0.22784 0.23488 0.24022 0.24176 0.24766 0.24964 0.25222 0.25831 0.27429 0.27801 0.29554 0.30264 0.31234 0.32571 0.32647 0.32802 0.33029 0.33150 0.33363 0.33436 0.33480 0.33521 0.33663 0.33749 0.34098 0.34209 0.34568 0.34707 0.34826 0.34921 0.34995 0.35087 0.36012 0.36397 0.37620 0.38402 0.40547 0.41664 0.42434 0.43349 0.45037 0.45471 0.46207 0.47151 0.47242 0.48195 0.48660 0.52197 0.60086 0.87659 0.98816 RFO step: Lambda=-2.26519451D-07. 1 2 3 0.00192147 0.00000250 0.00000000 0.00000174 0.00000026 0.00000026 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 A66 A67 A68 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 2.85013 2.64506 2.85042 2.64427 2.36838 2.36921 2.87505 2.86466 2.09201 2.69975 2.81423 2.68364 2.65109 2.70005 2.64912 2.67164 2.68487 2.84922 2.67687 2.06840 2.67916 2.06980 2.67633 2.06466 2.66818 2.07294 2.08431 2.08531 2.06926 2.67378 2.07011 2.07047 2.85875 2.08261 2.08819 2.07788 2.85800 2.08814 2.08306 2.07760 2.03014 2.04626 1.96324 1.89379 1.86061 1.80115 1.95169 1.99519 1.88615 2.08618 2.31084 1.92357 2.22865 2.13086 1.92406 2.23498 2.12415 1.88970 2.31079 2.08268 2.05840 2.15626 2.06852 2.06622 2.10356 2.11339 2.07187 2.10638 2.10490 2.07721 2.13336 2.07261 2.12983 2.06995 2.08337 1.89475 1.89001 1.84822 1.99235 1.93559 1.89692 2.09474 2.09616 2.09226 2.09603 2.09473 2.09243 2.11439 2.08003 2.08876 2.15318 1.92411 2.20578 1.93238 1.91054 1.91458 1.87381 1.92797 1.90390 2.15488 1.92276 2.20533 1.91122 1.93050 1.91456 1.87357 1.90713 1.92629 -1.59931 2.70251 0.54583 0.01590 3.14154 2.54011 0.36818 -1.66373 -0.02719 3.13550 -2.05072 1.10672 -0.01325 -3.13900 2.13932 -0.98643 2.10199 -1.03909 0.01596 -3.12513 -2.10753 1.03457 0.00608 3.13287 -3.13244 -0.00565 0.00428 3.14062 -3.14094 -0.00460 -0.00754 3.13327 3.13801 -0.00436 3.13999 0.00300 0.01595 -3.12103 -0.01302 3.13302 3.12810 -0.00905 -3.14006 0.01025 0.00209 -3.13078 -3.12541 0.01168 0.01046 -3.13563 0.01042 -3.14115 -3.13044 0.00118 -1.36641 0.74350 2.89318 1.77440 -2.39888 -0.24920 -0.01298 3.13707 3.12399 -0.00915 0.00323 -3.13953 3.13611 -0.00666 -0.00534 3.13644 3.14060 -0.00081 -0.00010 3.13306 -3.13164 0.00152 -0.00161 3.13979 3.14115 -0.00063 0.77946 -1.28295 2.91173 -2.37869 1.84209 -0.24641 1.21885 -0.84255 -2.97146 -1.90088 2.32089 0.19199 -0.00002 0.00007 -0.00001 0.00009 -0.00011 -0.00009 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00007 0.00001 0.00004 -0.00003 0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00006 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00025 0.00002 0.00024 -0.00012 -0.00015 -0.00010 -0.00008 0.00005 -0.00007 -0.00006 -0.00006 -0.00005 0.00004 0.00000 -0.00002 -0.00001 -0.00010 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00006 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00009 -0.00018 -0.00010 0.00037 -0.00005 0.00006 -0.00013 -0.00014 -0.00001 0.00009 -0.00008 -0.00001 0.00005 -0.00003 -0.00008 0.00012 -0.00004 0.00002 -0.00006 0.00004 -0.00004 -0.00011 0.00015 -0.00001 0.00006 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00021 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-0.00464 -0.00443 -0.00429 -0.00484 -0.00464 -0.00450 -0.00011 0.00011 0.00010 0.00007 -0.00005 0.00000 0.00007 0.00000 -0.00001 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 -0.00010 0.00000 0.00003 -0.00012 0.00005 0.00006 -0.00005 0.00003 0.00019 -0.00004 0.00006 -0.00003 -0.00002 -0.00016 -0.00002 -0.00004 0.00007 0.00002 -0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00001 0.00006 -0.00006 0.00003 0.00007 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00005 0.00009 0.00008 -0.00025 -0.00008 0.00005 0.00009 0.00001 -0.00003 0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00013 -0.00004 0.00018 -0.00027 0.00012 0.00011 0.00000 -0.00031 0.00035 -0.00003 0.00006 -0.00003 0.00010 -0.00022 0.00009 0.00017 0.00005 -0.00018 -0.00115 -0.00120 -0.00102 -0.00068 -0.00026 -0.00080 -0.00081 -0.00083 0.00010 -0.00001 0.00021 0.00014 0.00024 0.00016 0.00001 -0.00006 0.00012 -0.00009 -0.00006 -0.00028 0.00007 -0.00014 -0.00032 -0.00025 -0.00024 -0.00017 0.00027 0.00042 0.00018 0.00032 0.00016 0.00029 0.00026 0.00040 0.00008 0.00013 0.00000 0.00005 -0.00012 -0.00025 0.00008 -0.00005 0.00016 0.00017 -0.00007 -0.00007 -0.00005 -0.00002 0.00011 0.00014 0.00001 0.00002 -0.00012 -0.00011 -0.00123 -0.00112 -0.00101 -0.00110 -0.00098 -0.00088 0.00017 0.00014 0.00012 0.00008 0.00014 0.00010 0.00013 0.00009 -0.00005 -0.00009 -0.00008 -0.00012 -0.00017 -0.00014 -0.00019 -0.00016 -0.00008 -0.00004 -0.00004 0.00000 0.00364 0.00373 0.00315 0.00408 0.00416 0.00359 0.00175 0.00162 0.00192 0.00163 0.00150 0.00181 -0.00004 0.00037 0.00012 0.00031 -0.00018 -0.00015 -0.00003 -0.00009 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00003 -0.00002 -0.00003 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00004 -0.00016 0.00007 0.00006 -0.00014 -0.00016 0.00009 0.00033 0.00001 0.00003 -0.00015 -0.00030 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00001 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00013 0.00006 0.00004 -0.00012 0.00021 -0.00005 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00012 0.00023 -0.00018 0.00010 0.00009 0.00000 0.00007 -0.00008 -0.00013 -0.00006 0.00020 0.00013 -0.00029 0.00017 0.00001 0.00027 -0.00029 -0.00286 -0.00315 -0.00298 -0.00046 -0.00013 0.00037 0.00056 0.00057 0.00130 0.00098 -0.00085 -0.00115 -0.00040 -0.00070 -0.00082 -0.00112 0.00104 0.00065 0.00076 0.00037 0.00109 0.00070 -0.00009 0.00019 -0.00042 -0.00014 0.00058 0.00066 0.00096 0.00105 0.00020 0.00041 -0.00022 -0.00001 0.00019 0.00041 -0.00014 0.00008 -0.00085 -0.00091 -0.00048 -0.00055 0.00040 0.00046 -0.00003 0.00003 0.00060 0.00094 0.00069 0.00103 0.00000 -0.00004 -0.00020 -0.00024 -0.00118 -0.00127 -0.00127 -0.00096 -0.00106 -0.00106 0.00035 0.00017 0.00013 -0.00006 0.00047 0.00040 0.00041 0.00034 -0.00027 -0.00029 -0.00059 -0.00061 -0.00029 -0.00010 -0.00025 -0.00006 -0.00033 -0.00030 -0.00026 -0.00023 0.00057 0.00062 0.00060 0.00091 0.00096 0.00094 -0.00289 -0.00281 -0.00237 -0.00321 -0.00314 -0.00269 2.85009 2.64543 2.85053 2.64457 2.36821 2.36905 2.87502 2.86457 2.09205 2.69973 2.81422 2.68362 2.65104 2.70011 2.64909 2.67162 2.68485 2.84915 2.67688 2.06839 2.67913 2.06980 2.67632 2.06468 2.66816 2.07294 2.08431 2.08532 2.06925 2.67376 2.07010 2.07046 2.85875 2.08260 2.08815 2.07791 2.85804 2.08799 2.08312 2.07766 2.03000 2.04611 1.96334 1.89412 1.86062 1.80119 1.95154 1.99489 1.88612 2.08622 2.31083 1.92357 2.22868 2.13083 1.92402 2.23503 2.12414 1.88972 2.31079 2.08267 2.05839 2.15621 2.06858 2.06623 2.10362 2.11333 2.07187 2.10638 2.10490 2.07721 2.13334 2.07263 2.12980 2.06995 2.08339 1.89462 1.89006 1.84826 1.99223 1.93579 1.89687 2.09477 2.09616 2.09223 2.09604 2.09471 2.09243 2.11440 2.08004 2.08875 2.15308 1.92399 2.20600 1.93220 1.91063 1.91467 1.87382 1.92805 1.90382 2.15475 1.92270 2.20553 1.91136 1.93021 1.91473 1.87359 1.90740 1.92600 -1.60217 2.69936 0.54285 0.01544 3.14141 2.54048 0.36874 -1.66316 -0.02589 3.13648 -2.05157 1.10557 -0.01365 -3.13970 2.13849 -0.98755 2.10303 -1.03844 0.01672 -3.12475 -2.10644 1.03527 0.00599 3.13307 -3.13285 -0.00578 0.00485 3.14127 -3.13997 -0.00355 -0.00734 3.13369 3.13779 -0.00437 3.14018 0.00341 0.01581 -3.12096 -0.01387 3.13210 3.12761 -0.00960 -3.13967 0.01071 0.00206 -3.13075 -3.12480 0.01262 0.01116 -3.13461 0.01042 -3.14119 -3.13063 0.00094 -1.36759 0.74222 2.89191 1.77343 -2.39994 -0.25026 -0.01263 3.13724 3.12411 -0.00920 0.00370 -3.13913 3.13652 -0.00631 -0.00561 3.13615 3.14001 -0.00142 -0.00038 3.13295 -3.13188 0.00145 -0.00194 3.13949 3.14089 -0.00086 0.78003 -1.28234 2.91233 -2.37777 1.84304 -0.24547 1.21597 -0.84537 -2.97383 -1.90410 2.31776 0.18930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000023 0.008317 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106602e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 21 22 22 22 5 19 15 21 19 21 7 8 23 7 9 10 11 9 12 13 14 15 16 24 17 25 18 26 16 27 28 29 30 18 31 32 20 33 34 35 22 36 37 38 1.5082 1.3997 1.5084 1.3993 1.2533 1.2537 1.5214 1.5159 1.107 1.4286 1.4892 1.4201 1.4029 1.4288 1.4019 1.4138 1.4208 1.5077 1.4165 1.0945 1.4178 1.0953 1.4163 1.0926 1.4119 1.097 1.103 1.1035 1.095 1.4149 1.0955 1.0956 1.5128 1.1021 1.105 1.0996 1.5124 1.105 1.1023 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 15 1 1 1 7 7 8 7 7 9 5 5 6 5 5 9 6 6 8 6 6 14 7 7 16 8 8 17 9 9 18 10 10 16 2 2 2 10 10 28 11 11 14 12 12 18 13 13 17 1 1 3 19 19 19 33 33 34 2 2 4 21 21 21 36 36 37 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 19 21 7 8 23 8 23 23 9 10 10 6 11 11 9 12 12 8 13 13 14 15 15 16 24 24 17 25 25 18 26 26 16 27 27 10 28 29 28 29 29 14 30 30 18 31 31 17 32 32 3 20 20 33 34 35 34 35 35 4 22 22 36 37 38 37 38 38 116.3183 117.2422 112.4856 108.5061 106.6051 103.1985 111.8237 114.3162 108.0686 119.5295 132.4016 110.2122 127.692 122.0894 110.2405 128.0549 121.7046 108.2721 132.3985 119.3288 117.9377 123.5447 118.5176 118.3857 120.5252 121.0885 118.7095 120.6868 120.6019 119.0154 122.2323 118.7518 122.0302 118.5991 119.3682 108.5611 108.2894 105.8954 114.1533 110.9009 108.6853 120.0199 120.1009 119.8774 120.0934 120.0191 119.8875 121.1458 119.1769 119.6773 123.3679 110.2434 126.3816 110.7175 109.4656 109.6973 107.3617 110.4648 109.0854 123.4653 110.166 126.3563 109.505 110.6095 109.6961 107.3479 109.2706 110.3685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 19 19 19 5 5 21 21 21 15 15 1 1 8 8 23 23 1 1 7 7 23 23 9 9 10 10 7 7 10 10 7 7 9 9 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 6 6 15 15 6 6 6 14 14 14 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 31 31 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 5 5 5 19 19 15 15 15 21 21 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 7 8 23 3 20 10 28 29 4 22 6 11 6 11 6 11 9 12 9 12 9 12 5 11 5 11 8 13 8 13 14 15 14 15 16 24 16 24 6 13 6 13 17 25 17 25 18 26 18 26 16 27 16 27 2 28 29 2 28 29 14 30 14 30 18 31 18 31 17 32 17 32 11 30 11 30 13 32 13 32 33 34 35 33 34 35 36 37 38 36 37 -91.6338 154.8423 31.2736 0.911 179.9968 145.5376 21.0953 -95.3248 -1.5578 179.651 -117.4976 63.4104 -0.7594 -179.8514 122.5739 -56.5181 120.4354 -59.5354 0.9142 -179.0566 -120.7526 59.2766 0.3484 179.5003 -179.4755 -0.3236 0.2451 179.9441 -179.9624 -0.2634 -0.432 179.5234 179.7947 -0.2499 179.9084 0.1721 0.9141 -178.8221 -0.7462 179.5088 179.2268 -0.5183 -179.9123 0.5875 0.12 -179.3803 -179.0726 0.6693 0.5996 -179.6585 0.597 -179.9748 -179.3607 0.0675 -78.2896 42.5993 165.7668 101.6655 -137.4456 -14.2781 -0.7435 179.7411 178.9912 -0.5242 0.1852 -179.8821 179.6859 -0.3814 -0.306 179.7047 179.943 -0.0462 -0.0055 179.511 -179.4295 0.087 -0.0924 179.8968 179.9748 -0.036 44.6597 -73.5079 166.8299 -136.2887 105.5438 -14.1184 69.8351 -48.2747 -170.2521 -108.9127 132.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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-5.4792 -5.0148 11.1121 -5.1092 -6.0029 -9.4788 -5.4792 -5.0148 -27.7413 45.9902 -35.6094 -15.0922 7.3902 -1.4709 3.0177 9.8736 1.1186 21.6739 -5304.4965 -2542.2396 -486.4492 -327.6384 -216.5978 -350.6530 70.7339 55.8654 106.1385 -1595.2182 -1030.4633 -588.5413 -58.2902 18.2017 -85.4343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690999 0.000000 2.336587 7.858819 0.000000 7.781261 2.337653 9.393326 0.000000 1.508225 5.468834 2.774617 6.735676 0.000000 3.490302 3.232025 4.826233 4.636747 2.420254 0.000000 2.518849 4.492425 3.448918 6.056497 1.521410 1.428644 0.000000 2.454409 4.968358 4.187733 5.788928 1.515913 2.365068 2.380308 0.000000 3.461223 3.640491 5.177825 4.417605 2.416225 1.489226 2.361901 1.428805 0.000000 4.733221 2.448740 5.878086 4.127112 3.760093 1.420120 2.461236 3.763784 2.662097 0.000000 3.244589 5.067641 3.397226 6.898010 2.625412 2.477621 1.402894 3.756930 3.705401 2.874250 0.000000 3.136187 5.940701 4.870810 6.377092 2.623562 3.704709 3.757786 1.401856 2.472241 5.058823 5.104896 0.000000 4.677210 3.524431 6.520153 3.539013 3.748085 2.656285 3.754653 2.453388 1.413771 3.400135 5.055050 2.858329 0.000000 5.127127 3.381366 5.818006 5.285579 4.299022 2.434325 2.789948 4.737350 3.885038 1.420773 2.449782 6.114588 4.788688 0.000000 5.977793 1.508375 7.319059 2.796901 4.995767 2.579997 3.872298 4.621261 3.261279 1.507740 4.380521 5.721554 3.370186 2.517405 0.000000 4.536563 4.601136 4.759956 6.560110 3.878456 2.835575 2.421612 4.749281 4.298538 2.477912 1.416541 6.147113 5.471625 1.411939 3.835135 0.000000 4.435586 5.861401 6.277508 5.791678 3.878642 4.298505 4.750981 2.425833 2.833931 5.473661 6.149384 1.417751 2.465887 6.717187 5.773566 7.011448 0.000000 5.056282 4.793051 6.972224 4.425067 4.303754 3.886816 4.741266 2.800615 2.438626 4.789413 6.120746 2.454305 1.416255 6.153610 4.762980 6.720580 1.414903 0.000000 1.399706 7.751686 1.253294 9.040653 2.470999 4.558366 3.316389 3.703692 4.740812 5.690890 3.549491 4.296541 6.015274 5.799545 7.058272 4.902674 5.668133 6.388891 0.000000 2.390192 8.951445 2.471536 10.067664 3.794377 5.719591 4.585568 4.799987 5.828933 6.795696 4.747859 5.181893 6.997763 6.876333 8.107247 5.983397 6.464726 7.256662 1.512786 0.000000 7.554092 1.399285 8.911162 1.253730 6.349719 4.238255 5.585505 5.558347 4.214766 3.665196 6.331901 6.275366 3.606470 4.725446 2.483043 5.958819 5.874605 4.627295 8.719629 9.878473 0.000000 8.445357 2.388397 9.590637 2.471280 7.108094 5.228340 6.444988 6.325785 5.134565 4.766896 7.161967 6.929691 4.532933 5.704675 3.799949 6.831067 6.489596 5.336018 9.542517 10.806016 1.512388 0.000000 2.110589 5.982505 2.377395 7.402941 1.107044 3.197702 2.189176 2.214857 3.206163 4.460297 2.969481 3.023348 4.469259 4.867391 5.720538 4.286534 4.337146 4.909183 2.530441 3.992093 6.879277 7.441481 0.000000 3.212454 6.121094 2.659840 7.969131 2.900823 3.467317 2.173937 4.284324 4.532052 3.968661 1.094549 5.519583 5.928468 3.448285 5.474897 2.192222 6.709595 6.872131 3.063075 4.230121 7.383372 8.147999 2.974580 0.000000 3.084527 6.955977 4.562552 7.469151 2.906210 4.537435 4.293139 2.175333 3.465276 5.938932 5.526604 1.095292 3.953604 6.871574 6.725878 6.714046 2.188767 3.450160 3.994265 4.758828 7.336789 7.931592 3.050599 5.740784 0.000000 5.569490 2.855504 7.373246 2.467055 4.616216 3.005813 4.322212 3.461011 2.200033 3.282672 5.483198 3.950367 1.092571 4.700816 2.775503 5.629750 3.442671 2.165202 6.897507 7.877128 2.701868 3.793529 5.352866 6.456711 5.045632 0.000000 6.196380 3.506714 6.834365 5.370509 5.394935 3.425889 3.886879 5.773207 4.809903 2.171168 3.439672 7.130218 5.543263 1.096954 2.690126 2.171645 7.636251 6.946387 6.839602 7.864784 4.813235 5.772996 5.947788 4.351639 7.926754 5.269874 0.000000 5.993229 2.129771 7.627471 2.348089 5.144046 2.861553 4.239739 4.513844 3.113623 2.202440 4.962114 5.444050 2.878261 3.373138 1.102969 4.600813 5.300116 4.179634 7.198970 8.131210 2.537430 4.015247 5.983635 6.041593 6.490677 2.137980 3.619981 0.000000 6.773993 2.098727 8.009367 3.238706 5.877331 3.470520 4.616301 5.641142 4.315555 2.162894 4.853787 6.780994 4.438743 2.604196 1.103500 4.012006 6.849743 5.816868 7.775442 8.769243 2.987840 4.248944 6.600403 5.926712 7.768707 3.771975 2.317575 1.792795 0.000000 5.315769 5.431207 5.185482 7.449919 4.794107 3.930460 3.419071 5.785780 5.391836 3.462465 2.182081 7.174392 6.562033 2.175537 4.692867 1.095006 8.085259 7.815541 5.456016 6.442344 6.814769 7.633423 5.092689 2.530932 7.679190 6.684906 2.495390 5.512368 4.673037 0.000000 5.199778 6.837772 6.980354 6.569022 4.793212 5.392140 5.787407 3.421870 3.929315 6.564495 7.176092 2.182662 3.453612 7.812517 6.808429 8.085102 1.095454 2.178682 6.347196 7.018144 6.722664 7.239662 5.148360 7.673570 2.523388 4.336344 8.729270 6.279552 7.879687 9.152267 0.000000 6.121725 5.159912 8.064178 4.295360 5.398252 4.808915 5.774674 3.896247 3.429025 5.539256 7.134185 3.444669 2.172362 6.944300 5.246681 7.637207 2.176572 1.095644 7.461917 8.276460 4.692703 5.317593 5.989618 7.925517 4.353451 2.475935 7.643633 4.544124 6.241604 8.729588 2.503235 0.000000 2.561059 9.177398 3.253599 10.065024 4.022284 5.977434 5.014398 4.714820 5.823460 7.144112 5.433927 4.822156 6.840393 7.418203 8.344860 6.679322 6.006401 6.903770 2.163945 1.102070 9.978452 10.921575 4.302733 5.067441 4.302000 7.767527 8.428676 8.231947 9.074130 7.250022 6.429877 7.864882 0.000000 2.761899 8.899870 3.091056 9.997020 4.162011 5.704140 4.637651 5.161534 5.979888 6.617684 4.643071 5.702434 7.144983 6.587982 7.905865 5.708904 6.909093 7.538083 2.150288 1.105025 9.865666 10.901494 4.558296 4.181855 5.447223 7.924873 7.500612 7.919201 8.459951 6.091410 7.536061 8.537719 1.778325 0.000000 3.324130 9.842762 2.638914 11.062860 4.600823 6.624903 5.393589 5.699606 6.783359 7.681586 5.394462 6.033823 7.984573 7.653010 9.046372 6.633835 7.356039 8.219348 2.149155 1.099565 10.811851 11.678531 4.582730 4.696844 5.494928 8.881362 8.624987 9.135085 9.689782 6.971338 7.855796 9.248013 1.808582 1.795747 0.000000 7.989443 2.730227 9.043857 3.110368 6.594260 5.008557 6.109031 5.788618 4.761965 4.821184 6.912380 6.295938 4.216885 5.811309 4.144439 6.776860 5.888782 4.880364 9.050666 10.361525 2.150422 1.104997 6.808111 7.830004 7.237636 3.708639 6.057205 4.375043 4.792566 7.625572 6.599281 4.933059 10.456472 10.562787 11.192614 0.000000 8.895228 2.581383 9.838643 3.239296 7.522460 5.584865 6.709827 6.929306 5.748100 4.939469 7.232212 7.663856 5.354598 5.633848 4.036398 6.746376 7.367427 6.272308 9.899211 11.208949 2.162414 1.102305 7.790877 8.194714 8.638036 4.646805 5.552142 4.492698 4.278682 7.427583 8.167131 6.346453 11.423209 11.275048 12.038314 1.778333 0.000000 9.298648 3.327371 10.554806 2.633569 7.999015 6.146789 7.412087 7.089529 5.902368 5.710660 8.190758 7.551881 5.093090 6.698810 4.614341 7.867892 6.930727 5.710938 10.449639 11.674275 2.148683 1.099420 8.359782 9.188085 8.562453 4.281231 6.727088 4.643021 5.002389 8.679459 7.570856 5.480113 11.721302 11.772662 12.573494 1.797671 1.807600 0.000000 0.4683466 0.1847098 0.1420273 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= 243 244 244 244 244 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 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= 13530 NPrTT= 69888 LenC2= 11780 LenP2D= 37556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.70D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.759949780847 -994.738869335306 0.021080445541 -994.982537509078 -0.243668173773 -995.040372165825 -0.057834656747 -995.148564870349 -0.108192704524 -995.153403271723 -0.004838401373 -995.153686128246 -0.000282856523 -995.153774650784 -0.000088522539 -995.153785706386 -0.000011055602 -995.153869799092 -0.000084092706 -995.153869488539 0.000000310553 -995.153870245465 -0.000000756926 -995.153870326706 -0.000000081241 -995.153870374700 -0.000000047994 -995.153870377206 -0.000000002507 -995.153870377331 -0.000000000125 -995.153870377357 -0.000000000025 -995.153870377 17 9.915703162242e+02 -5.799463747992e+03 2.074536350679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68809393e-01 -1.48426336e-01 3.36286284e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005473576 0.013827295 0.015321157 0.009733814 -0.017881929 -0.002213892 -0.001073872 -0.049367015 -0.048005371 -0.014131828 0.065082978 0.003681157 0.009282736 0.004156711 -0.004158628 -0.015403326 0.003515695 -0.005731594 0.002445792 0.014673295 -0.005748847 0.011209629 -0.014538794 -0.003080931 -0.011604910 -0.010855310 -0.003483607 0.006487049 -0.004621468 0.009644636 -0.006745650 -0.012568795 -0.003075385 -0.006184611 0.005330549 -0.002636491 0.015214397 0.010394317 0.007369944 0.008647549 0.002388894 0.004484669 -0.002224016 0.005519152 0.013921660 -0.004502648 -0.011936394 -0.002100382 -0.010925369 0.008025473 -0.003318237 0.012007396 0.003846201 0.004159983 -0.002383938 0.037793209 0.035937925 -0.015932364 0.001060085 0.014134396 0.016407503 -0.047402483 -0.004465445 0.014998855 -0.004898417 -0.014348736 0.001324633 -0.000613678 0.001797451 0.000224954 -0.000171708 -0.000593789 -0.004653238 0.000447780 -0.001989286 -0.005321197 0.006128379 -0.004252079 0.002851470 -0.001599374 0.001845931 0.002315358 -0.011363183 0.001538986 -0.004877141 0.000533179 0.000338813 0.000583113 -0.004299714 0.000206942 -0.001291057 0.004658323 -0.000661216 0.001769265 0.003325909 0.000343835 0.002441903 -0.001079668 -0.003220771 -0.000160902 -0.003002409 -0.000919394 -0.001452455 -0.001824129 -0.002222927 -0.001018502 0.002434940 -0.001002280 -0.002853745 0.001742831 0.002358314 0.000268928 0.003139271 0.000143491 0.065082978 0.013122941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.173419461397 -995.173729096096 -0.000309634699 -995.173726927109 0.000002168987 -995.173717915326 0.000009011783 -995.173717933181 -0.000000017855 -995.173718256757 -0.000000323576 -995.173718419932 -0.000000163175 -995.173718460488 -0.000000040556 -995.173718461442 -0.000000000954 -995.173718461601 -0.000000000159 -995.173718461595 0.000000000007 -995.173718462 11 9.904115875031e+02 -5.742233869142e+03 2.046452114874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.810546 -18.808006 -18.766804 -18.765339 -10.036208 -10.034652 -9.972182 -9.961831 -9.927490 -9.927189 -9.923902 -9.920270 -9.918758 -9.916516 -9.914683 -9.913951 -9.913899 -9.912960 -9.912651 -9.912127 -9.910310 -9.910170 -1.010959 -1.008291 -0.934822 -0.932193 -0.818868 -0.779117 -0.742703 -0.720236 -0.702375 -0.687286 -0.683720 -0.659345 -0.638895 -0.625352 -0.576275 -0.551981 -0.536196 -0.527348 -0.514447 -0.503272 -0.471139 -0.455647 -0.449447 -0.446632 -0.436427 -0.434754 -0.421920 -0.413241 -0.411754 -0.402538 -0.398651 -0.392114 -0.382473 -0.378323 -0.377464 -0.369427 -0.365379 -0.358436 -0.351655 -0.341180 -0.333910 -0.324765 -0.324162 -0.321213 -0.316809 -0.307819 -0.303498 -0.295541 -0.265931 -0.263363 -0.257561 -0.241508 -0.238889 -0.227185 -0.226110 -0.204765 -0.078228 -0.065506 -0.051725 -0.050292 -0.037484 -0.010624 0.038595 0.067792 0.080927 0.087948 0.091872 0.097835 0.101307 0.110538 0.119674 0.123296 0.123759 0.129875 0.131422 0.136565 0.140053 0.143102 0.152097 0.159177 0.160791 0.167101 0.171830 0.176269 0.181551 0.183836 0.190274 0.191789 0.198292 0.205011 0.218118 0.225106 0.227589 0.235800 0.242828 0.247940 0.254506 0.256932 0.260982 0.263515 0.270097 0.272558 0.278410 0.281428 0.285432 0.289909 0.299851 0.308755 0.318147 0.323443 0.331407 0.335166 0.338780 0.345426 0.352589 0.355877 0.359486 0.364607 0.374341 0.376633 0.384811 0.391879 0.395216 0.398252 0.403805 0.407427 0.414206 0.417373 0.430474 0.436770 0.438610 0.456889 0.468683 0.472401 0.479325 0.486715 0.492000 0.513486 0.518102 0.527294 0.535796 0.549530 0.563950 0.576326 0.580299 0.594355 0.599633 0.605282 0.616557 0.623328 0.636872 0.641257 0.649910 0.662794 0.677516 0.700394 0.710892 0.720702 0.727153 0.745130 0.774201 0.783144 0.798761 0.817550 0.839333 0.845257 0.852372 0.861695 0.869471 0.878110 0.897390 0.916220 0.922637 0.933511 0.956765 0.972713 0.984992 1.004061 1.009134 1.021246 1.037029 1.050585 1.056368 1.065409 1.076581 1.088679 1.100791 1.127044 1.146278 1.158758 1.167165 1.182818 1.188621 1.219759 1.234546 1.252393 1.262420 1.286719 1.297147 1.324802 1.401280 1.432109 1.476130 1.497133 1.654198 1.661072 1.733323 1.743190 22.285702 22.362678 22.367307 22.454645 22.532402 22.569911 22.583088 22.600945 22.607159 22.611503 22.619329 22.645244 22.682897 22.709977 22.717513 22.740131 22.803784 22.810179 41.502744 41.507521 41.527947 41.531166 29.115679 29.115884 29.116997 29.117117 15.958022 15.958182 15.956992 15.957204 15.952605 15.953640 15.952420 15.951768 15.951690 15.954596 15.955302 15.954158 15.954228 15.955913 15.954807 15.955706 15.954822 15.953866 2.480901 2.486054 2.800260 2.811521 1.508422 1.504532 1.548774 1.574474 1.579015 1.553634 1.593312 1.674086 1.640867 1.654324 1.512714 1.623211 1.527995 1.629474 1.688088 1.606485 1.165144 1.261142 1.452261 1.337808 1.559006 1.535695 1.311090 1.652231 1.762269 1.284840 1.531746 1.521994 1.333953 1.334800 1.415739 1.366141 1.258205 1.403607 1.286795 1.487396 1.539489 1.476867 1.154216 1.553982 1.854054 1.875114 1.856310 1.652103 1.830864 1.791245 2.037114 1.855392 1.876431 1.877447 1.764496 1.299065 1.525434 1.556741 2.168606 2.204826 1.606673 1.513596 2.001800 1.977791 1.422262 1.421656 1.379662 1.496307 1.322677 1.315485 1.269391 1.174980 1.276017 1.190864 1.572096 1.611762 1.299808 1.305117 1.530232 1.319976 1.419658 1.178695 1.266468 1.397518 1.868768 1.680776 1.556364 1.403206 1.678370 1.683121 1.098228 1.317751 1.313549 1.470585 1.302049 1.284663 1.285873 1.379996 1.262718 1.459486 1.526271 1.556107 1.608475 1.772975 1.467205 1.581063 1.683017 1.533823 1.502926 1.693011 2.152708 1.718240 1.452536 1.594293 2.241585 1.976741 1.902125 1.774136 1.603977 2.024880 2.093786 1.688510 1.908389 1.863422 1.712699 2.207050 2.023976 2.187857 1.717006 2.022245 1.856325 2.275639 2.190455 2.317380 2.419624 2.463031 1.853722 1.888457 2.287168 2.426372 1.953951 2.123042 2.138369 1.913095 2.237996 2.581713 2.253050 2.208651 2.633059 2.810177 2.725128 3.187969 2.450774 2.260358 2.524952 2.372633 2.531313 2.357370 2.558166 2.586398 2.451767 2.419995 2.521385 2.639533 2.675343 2.743380 2.762736 2.734930 2.744119 2.631337 2.780575 2.831903 2.894018 2.932606 2.919886 2.869303 2.855503 2.861455 2.928266 2.908500 2.722585 2.592399 2.646925 2.682980 2.823344 2.693589 2.776269 2.691639 2.708611 2.875782 2.679652 2.724970 2.850871 2.869810 3.091626 2.784826 3.129743 3.047492 2.904283 2.840474 2.990801 3.125207 3.070588 3.083462 5.212793 5.148213 5.064475 4.976094 57.410391 57.404971 57.405304 57.406978 57.410375 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 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 1.13247 0.85920 0.95588 0.90424 1.00648 1.19880 1.19273 0.20049 0.40150 0.39829 1.13246 0.85922 0.95498 0.89991 1.13242 1.13759 1.13075 0.34844 0.30609 0.34906 1.13253 0.85916 0.97477 0.86604 1.27327 1.05226 1.05092 0.42976 0.33079 0.28399 1.13254 0.85916 0.97411 0.86742 1.13459 1.11660 1.12477 0.41354 0.34861 0.29695 1.17439 0.81381 0.73464 0.69711 0.77345 0.91418 0.88346 0.01506 0.23994 0.17529 1.17436 0.81363 0.75079 0.52395 0.91270 0.90131 0.78705 -0.03863 -0.02648 0.19571 1.17435 0.81372 0.75413 0.41784 0.88443 0.92596 0.79061 -0.16769 -0.07462 0.14640 1.17433 0.81372 0.75145 0.43617 0.89741 0.90936 0.79706 -0.18223 -0.06706 0.16561 1.17435 0.81368 0.75110 0.49250 0.90900 0.90769 0.78748 -0.08286 -0.07772 0.18866 1.17433 0.81389 0.75170 0.39828 0.88556 0.91517 0.80252 -0.19387 -0.16669 0.16177 1.17437 0.81398 0.75155 0.58867 0.92701 0.92235 0.77063 0.18382 0.08087 0.21941 1.17436 0.81399 0.75010 0.57828 0.92678 0.91658 0.77689 0.21606 0.04947 0.23397 1.17435 0.81395 0.75082 0.56634 0.93556 0.90980 0.77682 0.18023 -0.00357 0.24129 1.17441 0.81401 0.75512 0.55395 0.91657 0.91470 0.77498 0.19136 0.07471 0.24760 1.17437 0.81403 0.73858 0.73424 0.86011 0.98152 0.75956 0.11833 0.23500 0.08961 1.17440 0.81411 0.75383 0.53328 0.89403 0.93905 0.77449 -0.00272 0.15344 0.21378 1.17442 0.81414 0.75525 0.53324 0.89710 0.93217 0.77271 0.01247 0.12009 0.22257 1.17442 0.81409 0.75469 0.54048 0.90501 0.92940 0.76684 0.06110 0.11329 0.21674 1.17470 0.81403 0.81586 0.22059 0.83216 0.75968 0.83067 0.05530 0.10824 0.07232 1.17417 0.81432 0.72696 0.71891 0.89041 0.94804 0.90827 0.17368 0.21698 0.18671 1.17470 0.81403 0.81598 0.22043 0.76027 0.76665 0.89304 0.11689 0.08675 0.04221 1.17417 0.81433 0.72683 0.71745 0.92251 0.95112 0.87289 0.19891 0.21678 0.15668 0.50348 0.22240 0.51270 0.20786 0.51552 0.23093 0.51610 0.21790 0.51579 0.25236 0.50818 0.23910 0.51542 0.24934 0.51544 0.25222 0.51561 0.25518 0.51543 0.24982 0.50370 0.24595 0.50193 0.24572 0.50515 0.24914 0.50172 0.24351 0.50368 0.24712 0.50518 0.25049 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250091 -0.250921 -0.253497 -0.268269 -0.421333 0.005619 0.334892 0.304176 0.136113 0.457348 -0.432656 -0.436486 -0.345599 -0.417398 -0.505359 -0.247691 -0.234156 -0.276048 0.316479 -0.758466 0.309049 -0.751658 0.274116 0.279447 0.253553 0.265998 0.231846 0.252727 0.235242 0.232340 0.229215 0.234749 0.250355 0.252345 0.245711 0.254773 0.249207 0.244328 0.00000 -1.42612761e-01 -6.87646766e-02 3.46243532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3625 -0.1748 0.0880 0.4119 -116.9378 -119.7558 -129.0426 -10.2827 -11.6890 -11.5954 4.9742 2.1563 -7.1305 -10.2827 -11.6890 -11.5954 -84.1326 53.7737 -48.3490 -11.3280 8.2623 -20.0000 -7.2799 13.8845 -7.4680 -1.8007 -5978.9278 -2511.4287 -554.7969 -561.5070 -438.3009 -463.0071 108.2375 -17.1048 197.0586 -1616.9441 -1155.2648 -596.9184 -133.7517 -19.6927 -156.9626 0 -995.1737185 7.72E-9 3.757E-5 3.6982199,1.6031407,-5.3013606,-7.6449368,-8.6905074,-8.6209014 C01 [X(C18H16O4)] -0.1426128 -0.0687647 0.0346244 @ 0.000060257 0.000075646 -0.000033528 -0.000025416 -0.000113512 0.000066508 0.000012230 0.000121024 0.000045628 0.000006714 -0.000089503 -0.000038211 -0.000048200 -0.000001891 0.000108519 0.000001238 -0.000007304 0.000041501 0.000036431 -0.000020411 -0.000066596 -0.000046767 0.000005568 -0.000009330 0.000010122 -0.000007383 -0.000008999 0.000000407 -0.000015974 -0.000008333 -0.000012031 -0.000009231 0.000027295 0.000023925 0.000016201 0.000001669 -0.000022628 0.000035294 0.000001870 -0.000005106 0.000011337 0.000002517 -0.000019847 0.000010285 -0.000029178 0.000013058 0.000021535 -0.000017980 -0.000016101 -0.000022259 -0.000006876 0.000003934 -0.000029773 0.000012771 -0.000055699 -0.000142434 -0.000054479 0.000003549 0.000014645 0.000035887 0.000032100 0.000101761 0.000016861 -0.000088989 0.000062415 -0.000068606 0.000026679 -0.000004683 -0.000020712 0.000017457 0.000010056 -0.000006500 0.000000591 0.000001118 0.000003339 0.000026484 -0.000019741 -0.000036028 0.000003811 -0.000000907 -0.000005724 -0.000030053 0.000001544 0.000009365 0.000020577 0.000012514 0.000009101 0.000004299 0.000002734 -0.000010517 -0.000004539 0.000000982 0.000019869 -0.000009130 -0.000000055 0.000009496 0.000008578 0.000000424 -0.000013053 -0.000016722 0.000003549 -0.000028454 -0.000018757 -0.000021634 0.000012294 0.000048250 -0.000016040 0.000048750 0.000013264 -0.000005501 0.000013805 0.000046030 0.000019602 -0.000023939 280.19019999999983 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272063 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6286.inp" -scrdir="/scratch/" chk=000272063-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 000272063 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000048 0.111165 0.020940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.270964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.1964693417 252 592 252 78 78 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690999 0.000000 2.336586 7.858819 0.000000 7.781261 2.337653 9.393326 0.000000 1.508225 5.468834 2.774618 6.735676 0.000000 3.490302 3.232025 4.826233 4.636747 2.420254 0.000000 2.518849 4.492425 3.448918 6.056497 1.521410 1.428643 0.000000 2.454410 4.968357 4.187733 5.788928 1.515913 2.365067 2.380309 0.000000 3.461224 3.640491 5.177825 4.417605 2.416225 1.489226 2.361900 1.428805 0.000000 4.733222 2.448740 5.878086 4.127112 3.760093 1.420121 2.461236 3.763785 2.662097 0.000000 3.244589 5.067641 3.397227 6.898010 2.625413 2.477621 1.402894 3.756931 3.705401 2.874250 0.000000 3.136187 5.940701 4.870810 6.377093 2.623562 3.704709 3.757787 1.401856 2.472241 5.058824 5.104897 0.000000 4.677210 3.524431 6.520152 3.539014 3.748084 2.656284 3.754652 2.453387 1.413771 3.400135 5.055050 2.858329 0.000000 5.127127 3.381367 5.818006 5.285580 4.299022 2.434325 2.789948 4.737350 3.885038 1.420773 2.449781 6.114589 4.788688 0.000000 5.977793 1.508375 7.319059 2.796901 4.995766 2.579997 3.872297 4.621260 3.261279 1.507739 4.380521 5.721554 3.370186 2.517405 0.000000 4.536563 4.601136 4.759955 6.560110 3.878456 2.835575 2.421612 4.749281 4.298537 2.477912 1.416540 6.147113 5.471625 1.411939 3.835134 0.000000 4.435586 5.861400 6.277507 5.791678 3.878641 4.298504 4.750980 2.425832 2.833931 5.473661 6.149384 1.417751 2.465886 6.717187 5.773565 7.011447 0.000000 5.056282 4.793051 6.972223 4.425067 4.303753 3.886816 4.741265 2.800614 2.438626 4.789413 6.120746 2.454305 1.416256 6.153610 4.762980 6.720580 1.414903 0.000000 1.399706 7.751686 1.253294 9.040654 2.471000 4.558366 3.316390 3.703693 4.740812 5.690891 3.549492 4.296541 6.015274 5.799545 7.058272 4.902674 5.668133 6.388891 0.000000 2.390192 8.951445 2.471537 10.067664 3.794377 5.719591 4.585568 4.799988 5.828934 6.795696 4.747860 5.181894 6.997763 6.876333 8.107247 5.983397 6.464725 7.256662 1.512786 0.000000 7.554092 1.399286 8.911162 1.253730 6.349719 4.238255 5.585505 5.558347 4.214766 3.665196 6.331902 6.275366 3.606470 4.725447 2.483043 5.958820 5.874605 4.627295 8.719630 9.878474 0.000000 8.445357 2.388397 9.590637 2.471280 7.108093 5.228340 6.444987 6.325784 5.134565 4.766896 7.161967 6.929691 4.532933 5.704676 3.799949 6.831068 6.489596 5.336018 9.542517 10.806016 1.512387 0.000000 2.110588 5.982504 2.377395 7.402940 1.107044 3.197701 2.189176 2.214857 3.206162 4.460297 2.969481 3.023348 4.469258 4.867390 5.720537 4.286534 4.337146 4.909183 2.530441 3.992094 6.879277 7.441481 0.000000 3.212454 6.121093 2.659841 7.969130 2.900823 3.467317 2.173937 4.284324 4.532051 3.968660 1.094549 5.519583 5.928467 3.448284 5.474897 2.192222 6.709594 6.872130 3.063075 4.230121 7.383372 8.147999 2.974579 0.000000 3.084527 6.955976 4.562551 7.469151 2.906209 4.537435 4.293139 2.175333 3.465276 5.938933 5.526604 1.095292 3.953604 6.871574 6.725878 6.714045 2.188767 3.450160 3.994264 4.758828 7.336789 7.931592 3.050599 5.740784 0.000000 5.569490 2.855504 7.373246 2.467055 4.616216 3.005813 4.322212 3.461011 2.200033 3.282672 5.483198 3.950368 1.092572 4.700817 2.775503 5.629750 3.442671 2.165203 6.897507 7.877128 2.701868 3.793528 5.352865 6.456710 5.045632 0.000000 6.196380 3.506714 6.834365 5.370508 5.394935 3.425889 3.886878 5.773207 4.809903 2.171167 3.439672 7.130218 5.543262 1.096954 2.690126 2.171645 7.636250 6.946387 6.839602 7.864784 4.813235 5.772996 5.947787 4.351638 7.926753 5.269874 0.000000 5.993229 2.129771 7.627470 2.348089 5.144045 2.861553 4.239739 4.513844 3.113623 2.202440 4.962113 5.444050 2.878261 3.373138 1.102969 4.600813 5.300116 4.179634 7.198971 8.131210 2.537430 4.015247 5.983634 6.041592 6.490677 2.137980 3.619981 0.000000 6.773994 2.098726 8.009367 3.238705 5.877331 3.470520 4.616301 5.641142 4.315554 2.162894 4.853787 6.780994 4.438742 2.604197 1.103500 4.012006 6.849742 5.816867 7.775442 8.769243 2.987841 4.248944 6.600402 5.926712 7.768706 3.771974 2.317575 1.792795 0.000000 5.315770 5.431207 5.185483 7.449919 4.794107 3.930460 3.419071 5.785780 5.391835 3.462465 2.182080 7.174392 6.562033 2.175536 4.692867 1.095006 8.085258 7.815541 5.456016 6.442344 6.814770 7.633423 5.092689 2.530932 7.679190 6.684906 2.495390 5.512368 4.673038 0.000000 5.199778 6.837773 6.980354 6.569023 4.793212 5.392140 5.787407 3.421870 3.929315 6.564497 7.176093 2.182662 3.453613 7.812517 6.808430 8.085102 1.095454 2.178682 6.347196 7.018144 6.722665 7.239662 5.148360 7.673570 2.523389 4.336345 8.729270 6.279552 7.879687 9.152267 0.000000 6.121725 5.159912 8.064177 4.295360 5.398252 4.808914 5.774673 3.896246 3.429025 5.539257 7.134185 3.444669 2.172363 6.944301 5.246681 7.637207 2.176573 1.095644 7.461918 8.276460 4.692702 5.317593 5.989617 7.925517 4.353451 2.475936 7.643632 4.544124 6.241603 8.729588 2.503236 0.000000 2.561059 9.177398 3.253599 10.065024 4.022284 5.977434 5.014398 4.714820 5.823460 7.144112 5.433928 4.822156 6.840392 7.418202 8.344859 6.679322 6.006400 6.903769 2.163945 1.102071 9.978453 10.921574 4.302733 5.067442 4.302000 7.767526 8.428675 8.231947 9.074130 7.250022 6.429877 7.864882 0.000000 2.761899 8.899870 3.091055 9.997020 4.162011 5.704140 4.637651 5.161534 5.979889 6.617684 4.643070 5.702434 7.144983 6.587982 7.905864 5.708903 6.909093 7.538083 2.150288 1.105025 9.865667 10.901494 4.558295 4.181855 5.447223 7.924873 7.500612 7.919201 8.459950 6.091410 7.536061 8.537719 1.778325 0.000000 3.324130 9.842762 2.638914 11.062860 4.600824 6.624903 5.393590 5.699607 6.783359 7.681586 5.394462 6.033823 7.984572 7.653010 9.046372 6.633834 7.356039 8.219348 2.149155 1.099565 10.811852 11.678531 4.582730 4.696844 5.494928 8.881362 8.624987 9.135085 9.689782 6.971338 7.855797 9.248013 1.808583 1.795747 0.000000 7.989443 2.730227 9.043857 3.110368 6.594260 5.008557 6.109030 5.788618 4.761965 4.821185 6.912380 6.295939 4.216885 5.811309 4.144438 6.776860 5.888782 4.880364 9.050667 10.361526 2.150422 1.104997 6.808111 7.830003 7.237636 3.708639 6.057205 4.375044 4.792566 7.625571 6.599281 4.933059 10.456472 10.562787 11.192614 0.000000 8.895228 2.581383 9.838643 3.239296 7.522460 5.584864 6.709826 6.929305 5.748100 4.939469 7.232212 7.663857 5.354598 5.633849 4.036398 6.746376 7.367427 6.272308 9.899211 11.208949 2.162414 1.102306 7.790877 8.194713 8.638036 4.646805 5.552142 4.492698 4.278681 7.427583 8.167132 6.346453 11.423209 11.275048 12.038314 1.778334 0.000000 9.298649 3.327371 10.554806 2.633569 7.999015 6.146789 7.412087 7.089528 5.902368 5.710660 8.190758 7.551881 5.093091 6.698811 4.614341 7.867893 6.930728 5.710939 10.449639 11.674275 2.148682 1.099420 8.359782 9.188084 8.562453 4.281232 6.727088 4.643021 5.002389 8.679459 7.570857 5.480113 11.721303 11.772663 12.573494 1.797671 1.807600 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,18,17,16,14,13,12,11,15,21,19,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:38OOO1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s5;s6s8;s6;s7;s8;s9;s10;s2s10;s11s14;s12;s13s17;s1s3;s19;s2s4;s21;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4683466 0.1847098 0.1420273 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= 13530 NPrTT= 69888 LenC2= 11780 LenP2D= 37556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.70D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.783366706754 -994.679116466600 0.104250240154 -994.968168707318 -0.289052240717 -995.037753448348 -0.069584741030 -995.165310896345 -0.127557447997 -995.173141711201 -0.007830814856 -995.173535579502 -0.000393868301 -995.173674854931 -0.000139275429 -995.173702768071 -0.000027913140 -995.173717241744 -0.000014473673 -995.173716733737 0.000000508007 -995.173717582199 -0.000000848463 -995.173717601027 -0.000000018828 -995.173717668829 -0.000000067801 -995.173717670492 -0.000000001663 -995.173717670543 -0.000000000051 -995.173717670579 -0.000000000036 -995.173717671 17 9.904114295535e+02 -5.742233276929e+03 2.046451660363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. 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= 31878 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= 1.36D-14 1.00D-09 XBig12= 6.16D+02 1.65D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.12D+02 1.99D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.54D-01 5.79D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.41D-04 9.96D-04. 93 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.03D-08 1.21D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.59D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.19D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.388 -14.668 254.415 15.173 -1.623 124.071 440.656 -39.972 511.646 73.901 -24.032 236.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3731.600S 2018-03-15T03:56:18.000+01:00 -18.81055 -18.80800 -18.76681 -18.76534 -10.03621 -10.03465 -9.97218 -9.96183 -9.92750 -9.92720 -9.92391 -9.92027 -9.91877 -9.91652 -9.91469 -9.91395 -9.91390 -9.91297 -9.91265 -9.91214 -9.91031 -9.91018 -1.01097 -1.00829 -0.93483 -0.93219 -0.81887 -0.77912 -0.74271 -0.72024 -0.70238 -0.68729 -0.68372 -0.65935 -0.63890 -0.62536 -0.57628 -0.55199 -0.53620 -0.52735 -0.51445 -0.50327 -0.47114 -0.45565 -0.44945 -0.44663 -0.43643 -0.43476 -0.42192 -0.41324 -0.41175 -0.40254 -0.39865 -0.39212 -0.38247 -0.37833 -0.37747 -0.36943 -0.36538 -0.35844 -0.35166 -0.34119 -0.33391 -0.32477 -0.32417 -0.32122 -0.31681 -0.30782 -0.30350 -0.29554 -0.26593 -0.26337 -0.25756 -0.24151 -0.23889 -0.22719 -0.22611 -0.20477 -0.07823 -0.06551 -0.05173 -0.05029 -0.03749 -0.01063 0.03860 0.06778 0.08090 0.08794 0.09186 0.09784 0.10130 0.11053 0.11966 0.12329 0.12376 0.12987 0.13142 0.13656 0.14006 0.14309 0.15210 0.15917 0.16080 0.16710 0.17183 0.17627 0.18155 0.18383 0.19025 0.19176 0.19829 0.20500 0.21811 0.22507 0.22760 0.23580 0.24282 0.24792 0.25449 0.25693 0.26097 0.26349 0.27008 0.27254 0.27836 0.28139 0.28535 0.28989 0.29984 0.30878 0.31813 0.32346 0.33141 0.33515 0.33875 0.34543 0.35257 0.35588 0.35950 0.36456 0.37433 0.37662 0.38481 0.39188 0.39519 0.39825 0.40379 0.40740 0.41419 0.41736 0.43045 0.43676 0.43858 0.45688 0.46866 0.47238 0.47929 0.48669 0.49202 0.51346 0.51811 0.52730 0.53579 0.54952 0.56396 0.57635 0.58030 0.59436 0.59960 0.60530 0.61655 0.62333 0.63687 0.64126 0.64990 0.66282 0.67752 0.70037 0.71089 0.72071 0.72715 0.74511 0.77418 0.78315 0.79873 0.81754 0.83937 0.84525 0.85239 0.86170 0.86948 0.87808 0.89740 0.91623 0.92265 0.93349 0.95671 0.97271 0.98501 1.00407 1.00907 1.02125 1.03702 1.05058 1.05634 1.06539 1.07652 1.08867 1.10078 1.12702 1.14626 1.15872 1.16718 1.18282 1.18866 1.21975 1.23454 1.25239 1.26237 1.28672 1.29715 1.32479 1.40127 1.43207 1.47612 1.49714 1.65421 1.66108 1.73331 1.74318 22.28570 22.36268 22.36730 22.45463 22.53240 22.56991 22.58308 22.60094 22.60716 22.61150 22.61932 22.64524 22.68289 22.70997 22.71751 22.74013 22.80378 22.81017 41.50275 41.50752 41.52794 41.53116 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250091 -0.250922 -0.253496 -0.268264 -0.421566 0.005398 0.335320 0.304087 0.136237 0.457453 -0.432992 -0.436361 -0.345504 -0.417482 -0.505281 -0.247705 -0.234233 -0.275985 0.316499 -0.758429 0.309020 -0.751613 0.274171 0.279505 0.253538 0.265918 0.231894 0.252681 0.235243 0.232329 0.229252 0.234711 0.250340 0.252330 0.245711 0.254764 0.249200 0.244322 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 O O O O C C C C C C C C C C C C C C C C C C -0.250091 -0.250922 -0.253496 -0.268264 -0.147395 0.005398 0.335320 0.304087 0.136237 0.457453 -0.153487 -0.182823 -0.079586 -0.185588 -0.017357 -0.015375 -0.004981 -0.041274 0.316499 -0.010048 0.309020 -0.003327 0.00000 1.54202819e-01 -4.34790974e-02 -2.61661793e-02 2.57388305e+02 -1.46682999e+01 2.54414829e+02 1.51731580e+01 -1.62273604e+00 1.24070721e+02 -5.5926 -0.0008 -0.0002 0.0002 4.2237 5.5048 25.3947 26.9773 34.2411 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 25.3758 26.9189 34.2323 41.7126 51.1336 54.1375 69.9714 84.7481 100.3253 118.6009 145.6548 176.7492 204.1651 207.9745 243.2734 252.8561 283.8284 322.7017 340.6723 399.8968 411.2543 427.8429 444.3044 511.6369 521.0113 536.0303 558.2128 563.0565 568.3217 582.8264 589.8056 613.5559 642.1603 654.9766 707.1840 733.3252 756.0046 782.4189 787.7504 812.0761 827.9618 840.3987 866.6985 896.4559 902.3494 927.6620 936.1647 958.1259 966.4662 987.5633 992.5440 992.7588 994.5880 996.7716 1018.1544 1035.1875 1042.3416 1043.4521 1086.5766 1106.4198 1167.7201 1176.3955 1179.7361 1192.1077 1196.4462 1204.7164 1217.3189 1235.5172 1251.9844 1275.5519 1295.5330 1309.4175 1350.2700 1376.7131 1383.4702 1383.8803 1399.8821 1437.8667 1452.0832 1452.4860 1453.7123 1454.4896 1456.1583 1466.8871 1483.1758 1497.3894 1592.1501 1601.2572 1612.2323 1621.4705 1639.5794 1640.4826 3007.0789 3007.3273 3012.6685 3024.3350 3087.6880 3097.5420 3098.3328 3122.3921 3130.1120 3142.4011 3143.0775 3143.4936 3146.5232 3160.3576 3166.0662 3178.3192 3.5451 2.3238 1.1301 1.9564 3.4734 9.8802 2.8910 4.7955 4.4515 3.9041 5.6375 7.4451 6.0343 5.3425 4.2067 4.9969 3.4749 4.5561 2.8899 3.5052 5.4659 4.1636 3.2891 4.3306 3.8523 4.7086 3.4848 3.1815 3.3425 4.9886 5.2118 5.3206 5.8323 5.6241 5.1888 4.1094 1.4890 3.1765 1.6172 4.3530 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