Gaussian 09 GINC-KIMIK2033 CBGUSER 000047420 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10380.inp" -scrdir="/scratch/" chk=000047420.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047420 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 28 8 29 5 6 22 7 23 8 24 9 10 9 25 11 13 26 12 27 13 14 15 16 18 17 30 17 19 31 20 32 21 33 21 34 35 1.4298 1.4428 1.4286 0.9724 1.427 0.9724 1.5055 1.4986 1.0813 1.5045 1.0857 1.5417 1.0955 1.4045 1.4012 1.5162 1.0967 1.407 1.4067 1.0905 1.4157 1.0879 1.4153 1.4407 1.3975 1.4192 1.4176 1.3911 1.0884 1.3967 1.4054 1.0885 1.3976 1.0871 1.3913 1.0886 1.3861 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 13 9 9 12 11 11 13 10 10 12 12 12 16 13 13 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 13 26 26 12 27 27 13 14 14 12 15 15 16 18 18 17 30 30 17 19 19 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 108.1457 108.3116 116.3386 117.7707 119.3424 119.4311 114.0983 117.3178 116.2157 117.8603 116.2745 117.6619 107.6538 108.8744 107.2623 114.3643 108.6931 109.7437 120.9334 121.3644 117.7017 109.7323 107.4778 107.4282 114.239 108.5599 109.194 120.1491 120.1876 119.6143 122.3608 118.2265 119.4127 122.6504 117.1108 120.2386 116.5058 124.2246 119.2695 120.589 119.4974 119.9135 119.1826 124.1899 116.6275 120.9187 120.6817 118.3996 119.9011 120.6234 119.4755 120.8145 118.4592 120.7263 122.1851 121.1357 116.6792 121.0151 120.5464 118.4384 119.9811 119.9129 120.106 119.5677 120.1752 120.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 28 28 28 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 26 26 9 9 27 27 11 11 14 14 11 11 13 13 10 10 12 12 12 12 18 18 12 12 16 16 13 13 30 30 14 14 19 19 14 14 17 17 14 14 32 32 16 16 33 33 18 18 34 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 13 26 13 26 7 11 7 11 7 11 12 27 12 27 12 15 12 15 13 14 13 14 10 15 10 15 16 18 16 18 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 15 31 15 31 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 64.3631 -60.1317 -178.8227 -61.9926 62.772 -179.8338 1.6031 149.4442 -147.1516 0.6895 -162.1303 -41.0125 81.993 -94.745 26.3728 149.3783 55.5922 176.71 -60.2845 51.5013 -128.7681 -14.7891 164.9416 -162.1824 17.5483 -160.7009 78.5409 -43.5662 78.8575 -41.9006 -164.0077 -43.5779 -164.3361 73.5568 -2.1137 -179.5595 178.1461 0.7002 -179.9513 0.0939 -0.2122 179.8329 -91.3208 86.1398 30.6817 -151.8577 152.441 -30.0984 -0.8604 178.9915 -178.32 1.5319 -0.1545 179.9455 179.7998 -0.1001 0.4746 -179.6407 -179.3728 0.5119 0.0293 179.9289 -179.8614 0.0382 -179.9259 0.106 -0.0442 179.9877 179.8904 -0.0875 -0.0103 -179.9881 0.0225 -179.9884 179.993 -0.0179 179.9846 0.0068 0.0157 -179.9621 -0.0121 179.9996 179.9662 -0.0221 0.0056 179.9936 -179.9836 0.0044 0.0129 -179.9945 -179.998 -0.0054 -0.008 179.9967 179.9707 -0.0246 -0.0045 179.9898 -179.9972 -0.0029 0.002 -179.9923 179.9973 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10491 LenP2D= 34474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00825 0.01190 0.01278 0.01491 0.01649 0.01743 0.01787 0.01829 0.01936 0.01946 0.01969 0.01993 0.01997 0.02017 0.02039 0.02061 0.02100 0.02109 0.02144 0.02156 0.02176 0.02189 0.02202 0.02240 0.02545 0.02774 0.04405 0.04849 0.05237 0.06684 0.07121 0.07852 0.12149 0.13402 0.13956 0.14771 0.15678 0.15997 0.16000 0.16000 0.16000 0.16002 0.16006 0.16041 0.16106 0.16731 0.17337 0.17730 0.20181 0.22001 0.22377 0.22619 0.22746 0.23241 0.23936 0.24411 0.24564 0.25010 0.25072 0.26165 0.27939 0.28242 0.29043 0.30714 0.31715 0.34009 0.34208 0.34609 0.34771 0.34976 0.34992 0.35015 0.35080 0.35178 0.35268 0.35313 0.35368 0.35931 0.37632 0.37715 0.39643 0.40492 0.40548 0.40733 0.42620 0.42955 0.43382 0.43947 0.44567 0.44922 0.45062 0.45369 0.45719 0.46553 0.47240 0.48753 0.52846 0.53112 RFO step: Lambda=-1.55927314D-07. 1 2 0.00039206 0.00000037 0.00000041 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.86946 2.92270 2.78753 1.87723 2.78795 1.89161 2.84138 2.88913 2.07136 2.80753 2.07108 2.93553 2.08150 2.71751 2.64772 2.88341 2.08366 2.64519 2.69524 2.07417 2.69847 2.06880 2.72913 2.76867 2.73169 2.72808 2.70072 2.60974 2.07145 2.73293 2.70069 2.07164 2.64859 2.06750 2.64476 2.07197 2.69205 2.06989 2.06970 1.89679 1.85027 2.02493 1.99226 2.05229 2.08513 2.03093 2.03617 1.94867 2.08369 2.07631 2.04126 1.89754 1.96066 1.82482 1.94762 1.93647 1.89333 2.08564 2.11189 2.08552 1.92004 1.95517 1.82349 1.94604 1.88963 1.92464 2.08461 2.08346 2.11477 2.11945 2.09240 2.07133 2.13473 2.05382 2.09457 2.05743 2.14567 2.08008 2.08569 2.10493 2.09256 2.07830 2.14462 2.06026 2.10989 2.06867 2.10462 2.09134 2.08992 2.10192 2.11419 2.10344 2.06556 2.11733 2.09646 2.06939 2.11044 2.07284 2.09990 2.10117 2.09113 2.09089 2.08725 2.10185 2.09409 1.18335 -0.98098 -3.03060 -1.03833 1.13660 -3.06314 -0.01305 2.69223 -2.64054 0.06473 -2.78221 -0.61015 1.50347 -1.56132 0.61074 2.72435 1.08209 -3.02904 -0.91542 0.90946 -2.25033 -0.28737 2.83603 -3.00123 0.12217 -2.88185 1.22114 -0.89910 1.26509 -0.91510 -3.03534 -0.87344 -3.05363 1.10931 -0.05646 3.11273 3.10305 -0.01095 -3.12049 0.02047 0.00291 -3.13932 -1.49918 1.61432 0.66126 -2.50843 2.76104 -0.40865 0.01466 -3.13929 -3.09885 0.03039 0.00176 -3.14135 -3.13921 0.00087 -0.00988 3.13303 -3.13884 0.00408 0.00151 -3.13858 -3.14135 0.00174 3.13701 -0.00607 -0.00324 3.13687 -3.13959 0.00298 0.00048 -3.14013 0.00259 -3.14024 -3.13759 0.00277 3.14039 -0.00497 -0.00268 3.13516 -0.00118 3.14143 3.13941 -0.00116 -0.00039 3.14021 -3.14073 -0.00014 -0.00089 -3.14142 3.13946 -0.00107 0.00067 3.14032 -3.13722 0.00243 -0.00117 -3.14096 3.13934 -0.00045 0.00130 3.14110 -3.13835 0.00145 -0.00010 -0.00002 -0.00002 0.00006 0.00000 0.00003 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00006 0.00006 0.00002 0.00001 -0.00005 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00026 0.00004 0.00004 -0.00013 -0.00008 -0.00006 -0.00001 0.00009 0.00002 0.00004 0.00000 0.00005 -0.00003 0.00001 0.00014 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00013 0.00003 0.00001 0.00010 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00012 -0.00002 0.00021 0.00015 -0.00003 -0.00017 -0.00005 0.00019 0.00002 -0.00002 -0.00004 0.00016 0.00016 0.00000 -0.00004 -0.00011 -0.00017 -0.00005 0.00006 0.00000 0.00003 -0.00005 0.00006 0.00010 -0.00001 -0.00013 0.00006 0.00006 -0.00012 0.00000 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0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00020 0.00032 -0.00007 0.00008 -0.00005 0.00009 -0.00009 0.00013 -0.00001 -0.00007 -0.00001 0.00001 0.00003 0.00004 -0.00005 0.00009 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00003 0.00002 0.00010 0.00008 0.00000 0.00003 -0.00010 0.00002 0.00007 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00016 -0.00004 -0.00009 0.00015 0.00003 0.00005 -0.00016 0.00000 -0.00024 0.00007 0.00030 -0.00012 -0.00010 0.00013 0.00012 -0.00016 0.00015 -0.00012 -0.00009 0.00006 0.00003 -0.00022 0.00029 -0.00004 -0.00002 0.00005 -0.00007 0.00002 -0.00003 0.00002 0.00000 0.00011 -0.00011 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00017 0.00012 -0.00003 -0.00001 0.00004 0.00001 0.00014 -0.00016 0.00002 -0.00005 0.00003 0.00003 -0.00011 0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00185 0.00203 0.00203 0.00028 0.00029 0.00034 -0.00004 0.00055 0.00016 0.00076 -0.00005 -0.00006 -0.00022 0.00015 0.00014 -0.00002 0.00001 0.00000 -0.00016 -0.00016 -0.00030 -0.00004 -0.00018 -0.00072 -0.00086 -0.00010 -0.00030 -0.00023 0.00005 -0.00015 -0.00008 0.00005 -0.00015 -0.00008 -0.00001 -0.00034 0.00013 -0.00020 0.00022 0.00019 0.00008 0.00005 0.00024 0.00057 0.00014 0.00048 0.00015 0.00049 0.00023 0.00014 -0.00011 -0.00020 0.00002 0.00007 0.00005 0.00010 -0.00013 -0.00016 -0.00003 -0.00006 0.00000 -0.00005 0.00003 -0.00002 0.00007 0.00005 0.00005 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 -0.00004 -0.00006 -0.00001 -0.00004 0.00003 0.00004 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00003 0.00003 0.00004 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00053 0.00005 -0.00003 0.00013 -0.00019 0.00001 -0.00015 0.00012 0.00008 -0.00005 0.00003 0.00001 0.00008 0.00001 -0.00004 0.00023 0.00005 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00015 0.00013 0.00010 0.00010 0.00001 -0.00008 0.00003 0.00008 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00006 0.00002 0.00001 -0.00016 0.00008 -0.00011 0.00036 0.00018 0.00002 -0.00033 -0.00005 -0.00006 0.00009 0.00028 -0.00016 0.00006 0.00029 0.00012 -0.00020 0.00004 -0.00029 -0.00015 0.00012 0.00003 -0.00019 0.00024 0.00003 0.00007 0.00004 -0.00020 0.00008 0.00002 -0.00010 0.00000 0.00010 -0.00010 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00003 -0.00002 -0.00001 0.00007 -0.00011 0.00004 -0.00006 -0.00004 0.00010 0.00005 0.00006 -0.00011 0.00003 -0.00005 0.00003 0.00005 -0.00012 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00243 0.00244 0.00257 0.00023 0.00035 0.00026 -0.00005 0.00044 0.00032 0.00081 -0.00055 -0.00027 -0.00075 -0.00033 -0.00005 -0.00053 -0.00059 -0.00031 -0.00079 -0.00015 -0.00009 0.00008 0.00014 -0.00051 -0.00045 0.00053 0.00031 0.00048 0.00039 0.00017 0.00034 0.00066 0.00044 0.00062 -0.00002 -0.00012 -0.00008 -0.00018 0.00005 -0.00002 0.00011 0.00004 0.00001 0.00012 -0.00001 0.00010 -0.00004 0.00006 0.00017 0.00006 0.00006 -0.00005 -0.00002 0.00005 0.00005 0.00012 -0.00007 -0.00010 0.00004 0.00001 0.00000 -0.00007 0.00002 -0.00004 0.00012 0.00011 0.00009 0.00008 -0.00010 -0.00011 -0.00003 -0.00004 -0.00008 -0.00007 -0.00006 -0.00005 0.00004 0.00008 0.00003 0.00007 0.00005 0.00004 0.00006 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 2.86893 2.92275 2.78750 1.87736 2.78776 1.89161 2.84123 2.88925 2.07144 2.80748 2.07111 2.93554 2.08158 2.71752 2.64768 2.88364 2.08371 2.64520 2.69522 2.07419 2.69850 2.06879 2.72929 2.76880 2.73178 2.72818 2.70073 2.60966 2.07148 2.73301 2.70069 2.07167 2.64859 2.06750 2.64475 2.07200 2.69210 2.06991 2.06971 1.89663 1.85035 2.02482 1.99262 2.05247 2.08514 2.03060 2.03611 1.94862 2.08378 2.07659 2.04109 1.89760 1.96095 1.82494 1.94743 1.93651 1.89304 2.08549 2.11201 2.08554 1.91985 1.95541 1.82351 1.94612 1.88966 1.92445 2.08469 2.08349 2.11467 2.11945 2.09250 2.07123 2.13470 2.05384 2.09458 2.05743 2.14569 2.08007 2.08568 2.10502 2.09248 2.07833 2.14460 2.06025 2.10997 2.06856 2.10466 2.09128 2.08988 2.10202 2.11424 2.10350 2.06545 2.11736 2.09641 2.06942 2.11049 2.07272 2.09998 2.10115 2.09113 2.09090 2.08724 2.10182 2.09412 1.18578 -0.97854 -3.02803 -1.03811 1.13695 -3.06288 -0.01310 2.69267 -2.64023 0.06554 -2.78275 -0.61041 1.50272 -1.56166 0.61068 2.72382 1.08150 -3.02935 -0.91621 0.90932 -2.25041 -0.28729 2.83617 -3.00174 0.12172 -2.88132 1.22145 -0.89862 1.26548 -0.91493 -3.03500 -0.87277 -3.05318 1.10993 -0.05647 3.11261 3.10297 -0.01113 -3.12044 0.02045 0.00302 -3.13928 -1.49917 1.61443 0.66125 -2.50833 2.76100 -0.40859 0.01483 -3.13923 -3.09879 0.03034 0.00174 -3.14130 -3.13916 0.00098 -0.00996 3.13293 -3.13880 0.00409 0.00151 -3.13865 -3.14133 0.00170 3.13713 -0.00596 -0.00315 3.13695 -3.13969 0.00288 0.00045 -3.14017 0.00251 -3.14031 -3.13765 0.00271 3.14043 -0.00489 -0.00264 3.13522 -0.00113 3.14147 3.13947 -0.00112 -0.00038 3.14023 -3.14074 -0.00013 -0.00086 -3.14141 3.13950 -0.00105 0.00068 3.14032 -3.13724 0.00240 -0.00116 -3.14095 3.13938 -0.00042 0.00126 3.14107 -3.13838 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.004130 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497570e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 28 8 29 5 6 22 7 23 8 24 9 10 9 25 11 13 26 12 27 13 14 15 16 18 17 30 17 19 31 20 32 21 33 21 34 35 1.5185 1.5466 1.4751 0.9934 1.4753 1.001 1.5036 1.5289 1.0961 1.4857 1.096 1.5534 1.1015 1.438 1.4011 1.5258 1.1026 1.3998 1.4263 1.0976 1.428 1.0948 1.4442 1.4651 1.4455 1.4436 1.4292 1.381 1.0962 1.4462 1.4291 1.0963 1.4016 1.0941 1.3995 1.0964 1.4246 1.0953 1.0952 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 13 9 9 12 11 11 13 10 10 12 12 12 16 13 13 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 13 26 26 12 27 27 13 14 14 12 15 15 16 18 18 17 30 30 17 19 19 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 108.6782 106.0127 116.0197 114.1481 117.5875 119.4689 116.3637 116.6637 111.6507 119.3868 118.964 116.9554 108.721 112.3375 104.5545 111.5906 110.9514 108.4801 119.4984 121.0022 119.4913 110.0102 112.0231 104.4781 111.5001 108.2675 110.2739 119.4394 119.3737 121.1675 121.4357 119.8859 118.6785 122.3112 117.6749 120.0101 117.8822 122.9379 119.1798 119.5015 120.6038 119.8947 119.078 122.8778 118.0441 120.888 118.5261 120.5858 119.8252 119.7439 120.4309 121.134 120.5182 118.3478 121.3141 120.1182 118.5673 120.9192 118.7653 120.3155 120.388 119.8127 119.7992 119.5906 120.4269 119.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 28 28 28 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 26 26 9 9 27 27 11 11 14 14 11 11 13 13 10 10 12 12 12 12 18 18 12 12 16 16 13 13 30 30 14 14 19 19 14 14 17 17 14 14 32 32 16 16 33 33 18 18 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 13 26 13 26 7 11 7 11 7 11 12 27 12 27 12 15 12 15 13 14 13 14 10 15 10 15 16 18 16 18 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 15 31 15 31 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 67.8008 -56.2063 -173.6407 -59.4922 65.1226 -175.5047 -0.7477 154.2532 -151.2919 3.709 -159.4088 -34.9589 86.1423 -89.4573 34.9926 156.0938 61.999 -173.5511 -52.4499 52.1085 -128.9341 -16.4651 162.4923 -171.9576 6.9998 -165.1181 69.9663 -51.5147 72.4845 -52.4311 -173.9121 -50.0444 -174.96 63.559 -3.2348 178.3462 177.7919 -0.6272 -178.7909 1.1729 0.1666 -179.8696 -85.8964 92.4935 37.8875 -143.7226 158.1961 -23.414 0.8402 -179.8678 -177.5508 1.7412 0.1006 -179.986 -179.8636 0.0498 -0.5663 179.5096 -179.8422 0.2337 0.0867 -179.8273 -179.9863 0.0997 179.7375 -0.3476 -0.1856 179.7293 -179.8854 0.1709 0.0276 -179.9161 0.1484 -179.9225 -179.7706 0.1585 179.931 -0.2845 -0.1533 179.6312 -0.0677 179.9908 179.8748 -0.0667 -0.0221 179.9207 -179.9507 -0.0079 -0.051 -179.99 179.8777 -0.0614 0.0383 179.927 -179.7494 0.1393 -0.0669 -179.9637 179.8711 -0.0256 0.0743 179.9715 -179.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660717 0.000000 2.941893 3.638276 0.000000 1.429800 2.363296 3.152426 0.000000 1.442769 3.316261 3.499773 1.505488 0.000000 2.488271 1.428577 2.428719 1.498609 2.592964 0.000000 2.517434 3.523487 3.229083 2.578180 1.504510 2.943258 0.000000 2.926738 2.417162 1.426976 2.555186 2.939818 1.541711 2.531859 0.000000 3.084781 3.145385 2.373722 2.950789 2.531505 2.568048 1.404483 1.516156 0.000000 3.658151 4.728367 4.421560 3.860948 2.534085 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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 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 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 C 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 H 1S|2S|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 1.13258 0.85905 0.96781 0.94956 1.15931 1.20654 1.00617 0.34087 0.37744 0.26679 1.13229 0.85949 0.94433 0.90026 1.19140 1.25625 1.01644 0.38688 0.45637 0.27444 1.13227 0.85949 0.94192 0.90101 1.31999 1.15316 0.99648 0.50655 0.36024 0.24936 1.17432 0.81396 0.76462 0.53461 0.94598 0.90542 0.75821 0.15966 0.02130 0.09455 1.17428 0.81395 0.75367 0.60300 0.86870 0.95177 0.79274 0.06414 0.18947 0.09054 1.17436 0.81398 0.74571 0.56797 0.94002 0.91892 0.73123 0.13997 0.09611 0.04235 1.17430 0.81379 0.75068 0.41085 0.90407 0.92986 0.79034 -0.09798 -0.32174 0.21585 1.17435 0.81392 0.73617 0.65410 0.89338 0.94286 0.75280 0.09929 0.21773 0.06428 1.17432 0.81370 0.74991 0.41901 0.92624 0.91220 0.77553 -0.04594 -0.22906 0.23711 1.17432 0.81382 0.74615 0.61495 0.92798 0.94254 0.76361 0.23702 0.23368 0.25820 1.17432 0.81384 0.74627 0.60680 0.92343 0.94960 0.75958 0.17451 0.22888 0.23035 1.17427 0.81366 0.75233 0.44055 0.92922 0.92821 0.78001 -0.09720 -0.16663 0.21126 1.17425 0.81371 0.75751 0.39114 0.94130 0.93513 0.78091 -0.10132 -0.37157 0.19714 1.17428 0.81371 0.75254 0.43841 0.92114 0.93034 0.78444 -0.13356 -0.09631 0.21261 1.17432 0.81392 0.74936 0.56515 0.93503 0.94325 0.76240 0.14893 0.17789 0.24901 1.17427 0.81375 0.75964 0.38183 0.93825 0.93763 0.77836 -0.22623 -0.21620 0.20064 1.17433 0.81392 0.75020 0.56931 0.94562 0.93461 0.75639 0.22246 0.09514 0.24524 1.17434 0.81397 0.75122 0.54461 0.93854 0.93140 0.75910 0.10631 0.11908 0.24109 1.17434 0.81395 0.75233 0.55196 0.92975 0.94262 0.76032 0.10277 0.16701 0.24628 1.17436 0.81406 0.75435 0.51954 0.92531 0.94784 0.75687 -0.00539 0.13639 0.24081 1.17436 0.81408 0.75503 0.52266 0.94874 0.92979 0.75443 0.13888 -0.02797 0.23709 0.52097 0.20985 0.52004 0.23623 0.51720 0.20346 0.51922 0.20730 0.51920 0.22997 0.52057 0.23757 0.49629 0.15811 0.48707 0.15378 0.52010 0.23392 0.51953 0.23745 0.52237 0.24633 0.51983 0.23452 0.51993 0.24298 0.52059 0.24151 -2.4265 -2.6343 -1.6961 3.9628 -113.2819 -112.6578 -131.2940 -9.1808 -3.0657 1.6709 5.7960 6.4201 -12.2161 -9.1808 -3.0657 1.6709 -97.5300 -27.5928 5.3831 -38.4428 -26.4771 -4.4355 -9.8155 -13.6308 -7.3886 11.7854 -6560.9151 -1390.7072 -408.5062 -102.4004 18.7494 -82.8875 -10.4457 35.6982 1.9254 -1371.6602 -1442.2491 -385.7095 85.8943 -13.6940 -38.9713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.808324 0.000000 2.787221 3.781241 0.000000 1.518451 2.441516 3.102445 0.000000 1.546625 3.312856 3.469320 1.503595 0.000000 2.584551 1.475096 2.481552 1.528862 2.593717 0.000000 2.581002 3.485196 3.309799 2.580769 1.485680 2.941315 0.000000 2.893384 2.516105 1.475319 2.549187 2.920701 1.553415 2.559898 0.000000 3.113116 3.113886 2.488569 2.955017 2.525710 2.545327 1.438043 1.525837 0.000000 3.722507 4.640498 4.538264 3.851467 2.512909 4.306458 1.401113 3.843608 2.452526 0.000000 4.450556 4.083048 3.362617 4.343950 3.804104 3.776880 2.449908 2.549179 1.399776 2.814426 0.000000 5.238674 5.144346 4.612825 5.244355 4.354255 4.957339 2.868844 3.876618 2.476950 2.479636 1.427967 0.000000 4.926099 5.369645 5.092403 5.029998 3.830207 5.161634 2.466125 4.378352 2.853116 1.426259 2.460417 1.444196 0.000000 6.668490 6.349982 5.755595 6.677951 5.819083 6.265196 4.333605 5.089757 3.828613 3.812820 2.541805 1.465116 2.509084 0.000000 6.151594 6.689237 6.491591 6.316190 5.006829 6.562613 3.784301 5.823784 4.298658 2.494605 3.788149 2.501261 1.445546 2.879105 0.000000 7.591501 7.481131 7.011462 7.667117 6.623080 7.442738 5.171895 6.362622 4.983710 4.297090 3.835922 2.507297 2.870849 1.443639 2.462518 0.000000 7.340335 7.601225 7.300566 7.482446 6.253123 7.541931 4.924609 6.644681 5.147479 3.757556 4.301418 2.875082 2.458956 2.500470 1.381013 1.446203 0.000000 7.406388 6.725918 5.973307 7.353524 6.720494 6.670685 5.266113 5.375202 4.417054 5.020457 3.017373 2.542124 3.838056 1.429160 4.306788 2.463049 3.790324 0.000000 8.969314 8.702731 8.185424 9.037458 8.036201 8.716084 6.574146 7.573539 6.274805 5.726138 5.024962 3.816227 4.299930 2.484696 3.761272 1.429142 2.495525 2.824667 0.000000 8.791758 8.047435 7.303028 8.752390 8.093658 8.050616 6.626747 6.751565 5.818109 6.263331 4.418567 3.822866 4.975858 2.467592 5.138131 2.837364 4.283557 1.401572 2.440731 0.000000 9.501761 8.955705 8.318099 9.518479 8.681946 8.986126 7.196604 7.745790 6.627563 6.566577 5.264343 4.329659 5.168232 2.864981 4.923015 2.461028 3.780181 2.452307 1.399549 1.424569 0.000000 2.206573 2.797032 4.051918 1.096116 2.254741 2.242150 3.526567 3.544553 4.012388 4.674278 5.383874 6.239995 5.926668 7.675556 7.138618 8.617306 8.352814 8.374903 9.997910 9.768286 10.513877 0.000000 2.200900 4.081214 4.520056 2.248991 1.095968 3.552005 2.210104 4.012406 3.490196 2.716638 4.652827 4.954806 4.138290 6.392477 5.081516 7.005946 6.417670 7.433377 8.434601 8.767675 9.217845 2.574314 0.000000 3.071374 2.050803 2.636012 2.180598 3.492839 1.101482 3.976777 2.170504 3.481653 5.363669 4.638661 5.911425 6.206169 7.164720 7.622209 8.403765 8.574533 7.434263 9.638405 8.791455 9.815010 2.568431 4.400638 0.000000 3.972557 2.688829 2.050790 3.483818 3.957213 2.168564 3.446771 1.102625 2.170233 4.605422 2.675815 4.094786 4.886128 5.087165 6.309161 6.459562 6.955079 5.091274 7.543606 6.402075 7.527456 4.378669 5.033547 2.503574 0.000000 3.986338 5.268999 5.344807 4.196249 2.732360 4.955752 2.168042 4.725828 3.450927 1.097603 3.912007 3.467826 2.177490 4.684272 2.703584 4.915690 4.080094 5.978071 6.320251 7.151823 7.303717 4.839819 2.479113 5.996412 5.569373 0.000000 5.114783 4.342107 3.430378 4.947224 4.664483 4.080090 3.430928 2.718995 2.140410 3.908836 1.094762 2.191199 3.460611 2.786415 4.685142 4.216544 4.972499 2.700901 5.188888 4.048889 5.131556 5.978852 5.596018 4.762475 2.412447 5.006437 0.000000 3.952675 0.993388 4.075082 2.677482 3.086012 2.025163 2.984704 2.669764 2.742437 3.947522 3.576977 4.451678 4.597889 5.645740 5.853186 6.689026 6.752425 6.136589 7.920277 7.443125 8.252582 3.151331 3.777266 2.881242 2.900829 4.581159 3.980465 0.000000 1.966971 4.034788 1.000994 2.699412 2.926311 2.615814 3.050341 1.998324 2.679669 4.260203 3.746020 4.820998 5.023855 6.072862 6.370877 7.209315 7.309921 6.487494 8.457966 7.835732 8.736086 3.616786 3.883095 2.851962 2.867544 4.910044 4.060673 4.288093 0.000000 6.282881 7.113713 7.052755 6.500730 5.090678 6.977119 4.105992 6.415388 4.916071 2.708084 4.650575 3.483755 2.191941 3.975177 1.096162 3.460708 2.156226 5.402939 4.649805 6.207470 5.897231 7.215419 4.928739 8.049918 7.021641 2.452652 5.623514 6.274820 6.794233 0.000000 8.274154 8.611382 8.361383 8.446425 7.160661 8.581611 5.899696 7.723896 6.217762 4.647855 5.397679 3.971233 3.457629 3.481939 2.155597 2.190636 1.096264 4.651828 2.703854 4.897750 4.099621 9.276479 7.215033 9.626996 8.049329 4.784130 6.053460 7.736658 8.329785 2.495467 0.000000 7.045698 6.168425 5.299453 6.934539 6.506937 6.077282 5.132693 4.733792 4.043790 5.183900 2.703221 2.788005 4.218990 2.192873 4.977269 3.462598 4.686329 1.094074 3.918403 2.151265 3.434082 7.959638 7.338522 6.732184 4.290281 6.226579 2.022768 5.706206 5.938686 6.058330 5.623944 0.000000 9.722950 9.579962 9.130457 9.825991 8.733712 9.611266 7.308908 8.521785 7.162283 6.318480 5.979900 4.685337 4.915926 3.471204 4.081428 2.180078 2.704421 3.921065 1.096437 3.439785 2.170264 10.755251 9.025050 10.568520 8.553794 6.763883 6.229391 8.755969 9.335685 4.783401 2.448533 5.014836 0.000000 9.444676 8.513999 7.697950 9.370540 8.842014 8.530740 7.406550 7.202209 6.453420 7.180501 5.069030 4.705468 5.953796 3.456158 6.209736 3.932701 5.378890 2.165795 3.431293 1.095339 2.186337 10.388264 9.587463 9.175491 6.709848 8.116649 4.491481 7.990341 8.327572 7.286574 5.975074 2.469339 4.343806 0.000000 10.588758 9.987071 9.341027 10.606842 9.776955 10.045084 8.291670 8.792955 7.708841 7.642831 6.336429 5.424898 6.235416 3.960181 5.892708 3.455311 4.664041 3.441337 2.170453 2.188232 1.095239 11.601583 10.304994 10.853910 8.526339 8.350818 6.141878 9.287741 9.782085 6.814956 4.796674 4.330472 2.507661 2.516240 0.000000 0.7418037 0.1757332 0.1550532 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10476 LenP2D= 34342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.34D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.493502213702 -918.570661046320 -0.077158832618 -918.732380940587 -0.161719894267 -918.751339064099 -0.018958123512 -918.757142080858 -0.005803016759 -918.758919536253 -0.001777455394 -918.758952018558 -0.000032482305 -918.758964959806 -0.000012941248 -918.759009099958 -0.000044140153 -918.759009224375 -0.000000124417 -918.759009414639 -0.000000190264 -918.759009708915 -0.000000294276 -918.759009725499 -0.000000016584 -918.759009725942 -0.000000000443 -918.759009726073 -0.000000000131 -918.759009726079 -0.000000000005 -918.759009726 16 9.156866153476e+02 -5.295930331241e+03 1.884600552275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54672311e-01 -1.03639885e+00 -6.67282492e-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 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 0.018485776 -0.005246083 0.065471992 0.015303120 0.014503255 -0.024535084 0.001123838 0.029398439 0.023315029 -0.001018846 0.006018301 -0.023529409 -0.030223494 0.002905082 -0.032351890 -0.007152130 0.003938752 0.004894913 0.003166794 -0.025071275 -0.001199469 -0.002602554 -0.009051187 -0.004064577 -0.008572479 0.018774747 -0.007467133 0.020540069 -0.004231922 0.000448870 0.007762166 0.003498780 -0.002370080 0.009743018 0.014175035 0.002244687 0.015777900 -0.001427278 -0.000111931 -0.002987882 0.015027458 0.000670148 -0.038129224 -0.020495060 -0.001736727 -0.009944508 0.008462299 0.000122201 0.023266401 -0.037628573 -0.001045695 0.004362172 0.010125814 0.000391725 -0.017038812 0.005100194 -0.000161952 0.017613977 0.015678520 0.000912610 -0.019161727 -0.014746097 -0.000957727 0.010415902 -0.005000189 -0.002788605 -0.001288494 -0.009520347 0.002922542 0.000440270 0.007431868 0.000263786 0.002525792 0.005187019 0.000495333 -0.001508884 -0.005347717 -0.000074144 -0.001164635 0.005140264 -0.000259491 -0.012746491 -0.008962936 -0.009206783 0.006657904 -0.016275731 0.009594606 0.003958943 -0.004294449 -0.000055315 -0.005590879 -0.001447452 -0.000122619 0.006180292 0.002172281 0.000344662 -0.000956414 -0.006196907 -0.000264368 -0.000577322 0.006178888 0.000259667 -0.006659558 0.001226205 -0.000049769 0.065471992 0.013534092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.784945012527 -918.784956534778 -0.000011522251 -918.784955792412 0.000000742366 -918.784956805726 -0.000001013314 -918.784956814676 -0.000000008950 -918.784956824717 -0.000000010040 -918.784956825004 -0.000000000287 -918.784956825005 -0.000000000001 -918.784956825068 -0.000000000063 -918.784956825 9 9.143160772513e+02 -5.259107242989e+03 1.867066675338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.797294 -18.776140 -18.748642 -9.978641 -9.973420 -9.967649 -9.960650 -9.936313 -9.934686 -9.933100 -9.931264 -9.929342 -9.928852 -9.925824 -9.920660 -9.919722 -9.919265 -9.917734 -9.917439 -9.916835 -9.916765 -0.980755 -0.942939 -0.917224 -0.818154 -0.790347 -0.754007 -0.726167 -0.714690 -0.690103 -0.684896 -0.665112 -0.634966 -0.607915 -0.581925 -0.572489 -0.565852 -0.546305 -0.529782 -0.497878 -0.483166 -0.479182 -0.458485 -0.450555 -0.439836 -0.437538 -0.421070 -0.409836 -0.407850 -0.394009 -0.392186 -0.390110 -0.380292 -0.372649 -0.368881 -0.361234 -0.354599 -0.340009 -0.333303 -0.327253 -0.313384 -0.308143 -0.304199 -0.296426 -0.293118 -0.279860 -0.263914 -0.256277 -0.247265 -0.231893 -0.216283 -0.212263 -0.203906 -0.085277 -0.084185 -0.049028 -0.027306 -0.005802 0.006610 0.043929 0.060512 0.069578 0.080840 0.085371 0.094510 0.101312 0.102637 0.103462 0.113147 0.122014 0.123542 0.126503 0.136558 0.138819 0.140424 0.144126 0.172640 0.180455 0.182718 0.193342 0.198796 0.201666 0.207537 0.213344 0.219074 0.220725 0.233920 0.240861 0.246772 0.253080 0.255568 0.262255 0.274791 0.285576 0.288499 0.296083 0.299348 0.304700 0.315958 0.324766 0.325023 0.329662 0.332022 0.338391 0.340444 0.349317 0.350516 0.354943 0.359843 0.366414 0.368546 0.373648 0.378834 0.383226 0.386411 0.389596 0.393776 0.399630 0.400738 0.409324 0.410963 0.418273 0.434445 0.440455 0.453211 0.462952 0.470102 0.479671 0.487265 0.493113 0.502893 0.510690 0.524199 0.538386 0.549638 0.553737 0.558579 0.577534 0.586846 0.603339 0.607049 0.619255 0.624517 0.636195 0.643133 0.654331 0.672145 0.685847 0.692651 0.707375 0.734051 0.772146 0.786366 0.800298 0.810698 0.824221 0.845113 0.868365 0.877744 0.890992 0.901446 0.924425 0.936297 0.941317 0.954769 0.961255 0.972386 0.984512 0.991226 1.001175 1.011319 1.025075 1.035320 1.042780 1.058295 1.073563 1.098995 1.104093 1.140308 1.149911 1.166111 1.183062 1.192497 1.212951 1.229613 1.243382 1.268436 1.307650 1.323118 1.375471 1.393965 1.414069 1.438190 1.504510 1.596780 1.723146 1.772581 22.245246 22.424759 22.469241 22.496246 22.562020 22.566600 22.569872 22.606789 22.620437 22.646408 22.655335 22.677640 22.703291 22.753082 22.759523 22.772069 22.781624 22.814255 41.465220 41.503606 41.548500 29.118345 29.118290 29.117841 15.955818 15.956246 15.958518 15.958197 15.952799 15.953067 15.953027 15.953320 15.952524 15.953489 15.952689 15.952450 15.953413 15.954125 15.955093 15.955202 15.954308 15.954577 2.245155 2.524231 2.531888 1.490178 1.532001 1.575882 1.618366 1.693969 1.737570 1.677632 1.677705 1.864256 1.555762 1.575091 1.393175 1.565341 1.476292 1.576505 1.248003 1.289116 1.488345 1.402819 1.456326 1.403069 1.527114 1.419960 1.325472 1.433673 1.308360 1.393576 1.423437 1.442739 1.180126 1.498900 1.471177 1.489362 1.367057 1.496681 1.373204 1.852094 1.597159 1.485227 1.553803 1.287810 1.908219 1.432907 1.879589 1.617120 2.309920 1.337778 1.972661 1.640900 1.464982 1.534782 1.485693 1.617096 2.162776 1.693144 1.923070 1.684823 1.744885 1.246244 1.302616 1.313122 1.318894 1.411901 1.607323 1.306408 1.175743 1.264716 1.499519 1.418879 1.714963 1.647481 1.737476 1.792861 1.588063 1.719764 1.894571 1.567681 1.486480 1.248352 1.295577 1.377336 1.432912 1.342358 1.495491 1.327877 1.522618 1.458654 1.276765 1.508286 1.478979 1.776699 1.823987 1.560295 1.736832 1.870267 1.449384 1.765336 1.698595 1.906298 1.668576 1.653331 1.867981 1.792072 1.895292 1.764425 1.719283 2.143813 1.711117 1.813008 1.649879 1.985373 1.941518 2.061597 1.984304 2.114009 1.714283 2.280641 2.108454 1.759626 1.769041 2.266263 1.821551 2.126043 1.818646 2.032064 1.810956 1.802564 1.651776 1.865846 2.351539 2.339197 2.066842 1.839967 2.065628 2.472699 2.429929 2.448340 2.647957 2.338699 2.232619 2.478831 3.486955 2.593018 2.445247 2.505469 2.840840 2.282050 2.163005 2.284920 2.494351 2.278690 2.499280 2.494722 2.277834 2.686618 2.836825 2.893836 2.889817 2.921159 2.898768 2.732741 2.914035 2.844249 2.861183 2.847597 2.896660 2.913369 2.864369 2.951043 2.941596 2.839679 2.939244 2.878480 2.950591 2.727023 2.955598 2.722922 3.002733 2.767892 2.937656 2.936335 2.925938 2.944467 2.854228 3.068320 2.942460 3.017633 2.880822 2.862053 2.938256 5.135712 4.889182 5.030563 57.413954 57.415556 57.410705 57.409403 57.402513 57.405339 57.402654 57.399153 57.409143 57.407490 57.379048 57.402847 57.404843 57.395361 57.402072 57.393036 57.389881 57.386056 105.848500 105.847523 105.846104 9.143160772513D+02 PT2696.600S 2017-05-12T23:36:14.000+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 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 -0.266116 -0.418156 -0.420467 -0.172630 -0.302268 -0.170620 0.429987 -0.348875 0.266988 -0.712282 -0.607578 0.234330 0.481789 0.202403 -0.519256 0.458068 -0.507221 -0.379665 -0.441323 -0.264136 -0.247099 0.269189 0.243732 0.279340 0.273486 0.250837 0.241858 0.345604 0.359152 0.245984 0.243019 0.231299 0.245648 0.237084 0.237898 0.00000 -9.96765 -9.96065 -9.93631 -9.93469 -9.93310 -9.93126 -9.92934 -9.92885 -9.92582 -9.92066 -9.91972 -9.91926 -9.91773 -9.91744 -9.91684 -9.91677 -0.98076 -0.94294 -0.91722 -0.81815 -0.79035 -0.75401 -0.72617 -0.71469 -0.69010 -0.68490 -0.66511 -0.63497 -0.60791 -0.58193 -0.57249 -0.56585 -0.54631 -0.52978 -0.49788 -0.48317 -0.47918 -0.45848 -0.45055 -0.43984 -0.43754 -0.42107 -0.40984 -0.40785 -0.39401 -0.39219 -0.39011 -0.38029 -0.37265 -0.36888 -0.36123 -0.35460 -0.34001 -0.33330 -0.32725 -0.31338 -0.30814 -0.30420 -0.29643 -0.29312 -0.27986 -0.26391 -0.25628 -0.24726 -0.23189 -0.21628 -0.21226 -0.20391 -0.08528 -0.08418 -0.04903 -0.02731 -0.00580 0.00661 0.04393 0.06051 0.06958 0.08084 0.08537 0.09451 0.10131 0.10264 0.10346 0.11315 0.12201 0.12354 0.12650 0.13656 0.13882 0.14042 0.14413 0.17264 0.18045 0.18272 0.19334 0.19880 0.20167 0.20754 0.21334 0.21907 0.22073 0.23392 0.24086 0.24677 0.25308 0.25557 0.26225 0.27479 0.28558 0.28850 0.29608 0.29935 0.30470 0.31596 0.32477 0.32502 0.32966 0.33202 0.33839 0.34044 0.34932 0.35052 0.35494 0.35984 0.36641 0.36855 0.37365 0.37883 0.38323 0.38641 0.38960 0.39378 0.39963 0.40074 0.40932 0.41096 0.41827 0.43445 0.44045 0.45321 0.46295 0.47010 0.47967 0.48726 0.49311 0.50289 0.51069 0.52420 0.53839 0.54964 0.55374 0.55858 0.57753 0.58685 0.60334 0.60705 0.61925 0.62452 0.63619 0.64313 0.65433 0.67214 0.68585 0.69265 0.70737 0.73405 0.77215 0.78637 0.80030 0.81070 0.82422 0.84511 0.86836 0.87774 0.89099 0.90145 0.92442 0.93630 0.94132 0.95477 0.96126 0.97239 0.98451 0.99123 1.00118 1.01132 1.02507 1.03532 1.04278 1.05830 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-0.08612 0.02484 0.02964 0.01370 -0.06501 0.02337 -0.01790 -0.00349 -0.00350 0.00617 0.04536 -0.06287 0.09554 0.01832 0.01328 -0.01126 -0.00131 -0.00010 0.00124 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13275 0.85894 0.97613 0.96940 1.15378 1.20230 0.94159 0.37978 0.41292 0.28733 1.13239 0.85941 0.94991 0.91229 1.15838 1.25724 1.01029 0.37165 0.46635 0.31037 1.13238 0.85940 0.94745 0.91835 1.28297 1.14828 0.99735 0.48775 0.36342 0.29101 1.17447 0.81395 0.76300 0.55854 0.93778 0.90218 0.71267 0.15484 0.03534 0.08886 1.17440 0.81390 0.75326 0.64071 0.87553 0.94907 0.75010 0.05011 0.19550 0.11181 1.17445 0.81400 0.74412 0.58674 0.92951 0.90965 0.71133 0.14058 0.11682 0.04030 1.17432 0.81382 0.75191 0.40345 0.90335 0.92256 0.79103 -0.11735 -0.34851 0.22219 1.17441 0.81394 0.73176 0.67546 0.87749 0.94274 0.74076 0.11041 0.22286 0.06593 1.17435 0.81371 0.74958 0.42902 0.92606 0.89921 0.77062 -0.05685 -0.22706 0.22096 1.17434 0.81384 0.74577 0.62488 0.92183 0.93885 0.76077 0.24764 0.22292 0.25833 1.17433 0.81384 0.74663 0.61384 0.92423 0.94497 0.75706 0.19107 0.21969 0.23519 1.17433 0.81370 0.74975 0.48504 0.91823 0.91546 0.77114 -0.08498 -0.18519 0.21662 1.17434 0.81378 0.75256 0.46270 0.92435 0.91555 0.77021 -0.09730 -0.37362 0.20403 1.17434 0.81374 0.75016 0.48156 0.90848 0.92092 0.77600 -0.12829 -0.11554 0.21739 1.17436 0.81397 0.74956 0.56866 0.92597 0.93181 0.76149 0.14529 0.16772 0.25097 1.17435 0.81382 0.75512 0.45076 0.92275 0.91538 0.76841 -0.21922 -0.21086 0.20667 1.17438 0.81396 0.75069 0.57345 0.94399 0.91624 0.75371 0.20332 0.09735 0.24710 1.17436 0.81399 0.75117 0.55081 0.93628 0.92332 0.75901 0.09653 0.11434 0.24330 1.17438 0.81399 0.75229 0.56148 0.91955 0.93696 0.75690 0.10150 0.16278 0.25041 1.17441 0.81409 0.75371 0.53970 0.91591 0.93788 0.75068 -0.00647 0.13556 0.24378 1.17441 0.81413 0.75454 0.54032 0.93828 0.91728 0.75024 0.13470 -0.01997 0.24141 0.51391 0.22685 0.51539 0.23745 0.51416 0.21054 0.51675 0.21905 0.51508 0.23516 0.51739 0.24592 0.48572 0.16782 0.46949 0.16879 0.51586 0.24160 0.51539 0.24624 0.51901 0.25254 0.51595 0.24210 0.51568 0.25274 0.51567 0.25197 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 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 -0.314922 -0.428276 -0.428353 -0.141631 -0.314381 -0.167506 0.483231 -0.355762 0.300384 -0.709172 -0.620861 0.225889 0.453403 0.201241 -0.489794 0.422819 -0.474188 -0.363096 -0.430224 -0.259243 -0.245328 0.259240 0.247161 0.275302 0.264204 0.249757 0.236691 0.346458 0.361721 0.242537 0.238365 0.228447 0.241952 0.231583 0.232351 0.00000 -1.14937138e+00 -1.07367896e+00 -7.95487692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9214 -2.7290 -2.0219 4.4800 -113.4366 -111.1839 -134.3142 -9.2910 -4.2095 1.3497 6.2083 8.4610 -14.6693 -9.2910 -4.2095 1.3497 -101.6960 -27.4251 4.9671 -37.3548 -25.8274 -12.9446 -16.4127 -15.9034 -7.6480 7.4596 -6541.9014 -1407.7349 -469.4161 -101.8817 -46.6270 -91.1026 -13.0465 5.5208 -2.4963 -1368.0110 -1480.9008 -404.6858 67.0800 -29.4744 -49.0876 0 -918.7849568 4.572E-9 4.369E-5 4.6157415,6.2905456,-10.9062871,-6.9076413,-3.129696,1.0034548 C01 [X(C18H14O3)] -1.1493714 -1.073679 -0.7954877 @ 0.000009130 0.000059956 -0.000106448 0.000100065 0.000008313 0.000012562 0.000020433 0.000058306 -0.000033002 -0.000058328 -0.000128764 0.000184286 0.000066779 0.000083042 -0.000039923 -0.000003302 0.000036117 -0.000087848 -0.000043841 -0.000081676 -0.000004982 -0.000011436 -0.000022796 0.000056106 -0.000014086 0.000008424 -0.000001455 0.000037679 0.000043534 0.000011378 0.000012344 0.000024023 -0.000014379 0.000034348 0.000017668 0.000004496 0.000083837 -0.000035011 -0.000003113 -0.000034295 0.000008063 -0.000000634 -0.000136135 -0.000000678 0.000006105 -0.000062066 0.000009524 0.000000303 0.000117927 -0.000082086 0.000007139 -0.000022786 0.000014445 -0.000003074 -0.000004559 0.000047750 0.000006260 0.000033579 0.000011259 -0.000003658 -0.000018621 -0.000044935 -0.000005375 0.000011717 0.000027209 -0.000034112 -0.000028366 -0.000014078 0.000026450 -0.000011143 0.000040693 0.000025439 -0.000018308 0.000013520 -0.000004607 -0.000012148 -0.000010100 0.000006599 -0.000004485 -0.000005576 -0.000007208 -0.000071765 -0.000016374 -0.000003442 0.000020838 -0.000014755 0.000004765 0.000031669 -0.000006876 0.000007914 -0.000020690 0.000004385 0.000008437 0.000002002 -0.000010296 -0.000007915 0.000008435 -0.000029859 0.000002838 -0.000010428 -0.000003774 -0.000008153 -0.000003992 -0.000008597 -0.000001751 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000047420 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10983.inp" -scrdir="/scratch/" chk=000047420-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 000047420 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000046 0.003747 0.001032 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.305335e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.9395350013 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.808324 0.000000 2.787221 3.781241 0.000000 1.518451 2.441516 3.102444 0.000000 1.546625 3.312856 3.469320 1.503595 0.000000 2.584551 1.475097 2.481552 1.528862 2.593716 0.000000 2.581003 3.485196 3.309799 2.580769 1.485681 2.941314 0.000000 2.893384 2.516106 1.475318 2.549187 2.920701 1.553415 2.559898 0.000000 3.113117 3.113886 2.488570 2.955017 2.525710 2.545327 1.438043 1.525837 0.000000 3.722507 4.640498 4.538264 3.851467 2.512910 4.306458 1.401113 3.843608 2.452526 0.000000 4.450557 4.083048 3.362617 4.343950 3.804104 3.776880 2.449907 2.549179 1.399775 2.814426 0.000000 5.238674 5.144345 4.612825 5.244354 4.354255 4.957338 2.868844 3.876617 2.476949 2.479635 1.427966 0.000000 4.926099 5.369645 5.092403 5.029998 3.830207 5.161634 2.466125 4.378352 2.853115 1.426258 2.460417 1.444196 0.000000 6.668490 6.349982 5.755595 6.677951 5.819083 6.265195 4.333605 5.089757 3.828613 3.812820 2.541805 1.465117 2.509084 0.000000 6.151595 6.689237 6.491591 6.316190 5.006829 6.562613 3.784300 5.823784 4.298657 2.494604 3.788150 2.501262 1.445546 2.879105 0.000000 7.591500 7.481130 7.011462 7.667116 6.623080 7.442737 5.171895 6.362621 4.983709 4.297090 3.835922 2.507297 2.870848 1.443639 2.462518 0.000000 7.340336 7.601224 7.300566 7.482446 6.253123 7.541931 4.924609 6.644681 5.147478 3.757555 4.301418 2.875082 2.458956 2.500470 1.381013 1.446203 0.000000 7.406388 6.725918 5.973307 7.353524 6.720494 6.670684 5.266113 5.375202 4.417053 5.020457 3.017373 2.542124 3.838056 1.429159 4.306787 2.463049 3.790324 0.000000 8.969315 8.702731 8.185424 9.037458 8.036201 8.716084 6.574146 7.573538 6.274805 5.726138 5.024962 3.816228 4.299930 2.484696 3.761272 1.429143 2.495525 2.824667 0.000000 8.791758 8.047434 7.303027 8.752390 8.093658 8.050615 6.626746 6.751564 5.818108 6.263331 4.418567 3.822866 4.975858 2.467591 5.138130 2.837364 4.283557 1.401571 2.440731 0.000000 9.501761 8.955705 8.318099 9.518478 8.681946 8.986126 7.196603 7.745789 6.627562 6.566577 5.264343 4.329659 5.168232 2.864980 4.923015 2.461028 3.780181 2.452307 1.399549 1.424570 0.000000 2.206574 2.797032 4.051919 1.096117 2.254740 2.242151 3.526567 3.544554 4.012388 4.674279 5.383874 6.239994 5.926668 7.675556 7.138618 8.617306 8.352814 8.374903 9.997910 9.768286 10.513877 0.000000 2.200901 4.081214 4.520056 2.248991 1.095968 3.552005 2.210104 4.012407 3.490196 2.716638 4.652827 4.954805 4.138289 6.392477 5.081516 7.005945 6.417669 7.433376 8.434601 8.767675 9.217844 2.574314 0.000000 3.071375 2.050804 2.636012 2.180599 3.492839 1.101483 3.976777 2.170505 3.481654 5.363670 4.638662 5.911425 6.206170 7.164721 7.622210 8.403765 8.574533 7.434264 9.638405 8.791455 9.815010 2.568431 4.400639 0.000000 3.972557 2.688829 2.050791 3.483819 3.957214 2.168564 3.446771 1.102625 2.170233 4.605423 2.675815 4.094786 4.886129 5.087165 6.309162 6.459562 6.955080 5.091274 7.543606 6.402074 7.527456 4.378669 5.033547 2.503574 0.000000 3.986339 5.268999 5.344808 4.196249 2.732361 4.955752 2.168043 4.725828 3.450927 1.097604 3.912007 3.467826 2.177490 4.684272 2.703584 4.915690 4.080094 5.978071 6.320251 7.151822 7.303717 4.839819 2.479113 5.996413 5.569373 0.000000 5.114783 4.342106 3.430378 4.947223 4.664483 4.080089 3.430928 2.718994 2.140410 3.908836 1.094762 2.191199 3.460611 2.786415 4.685142 4.216544 4.972500 2.700902 5.188889 4.048889 5.131556 5.978852 5.596018 4.762475 2.412446 5.006437 0.000000 3.952675 0.993388 4.075082 2.677482 3.086012 2.025163 2.984703 2.669764 2.742437 3.947522 3.576977 4.451677 4.597889 5.645740 5.853186 6.689025 6.752424 6.136588 7.920277 7.443124 8.252581 3.151332 3.777267 2.881243 2.900829 4.581159 3.980464 0.000000 1.966970 4.034789 1.000994 2.699412 2.926311 2.615814 3.050341 1.998324 2.679671 4.260204 3.746021 4.820999 5.023856 6.072862 6.370878 7.209315 7.309922 6.487495 8.457967 7.835732 8.736086 3.616787 3.883095 2.851962 2.867544 4.910044 4.060674 4.288093 0.000000 6.282881 7.113713 7.052755 6.500730 5.090678 6.977118 4.105992 6.415387 4.916071 2.708083 4.650575 3.483755 2.191941 3.975177 1.096161 3.460708 2.156226 5.402939 4.649805 6.207469 5.897231 7.215419 4.928738 8.049919 7.021641 2.452652 5.623515 6.274820 6.794233 0.000000 8.274154 8.611381 8.361383 8.446425 7.160661 8.581610 5.899696 7.723896 6.217761 4.647855 5.397679 3.971234 3.457629 3.481939 2.155597 2.190636 1.096264 4.651828 2.703855 4.897750 4.099622 9.276479 7.215032 9.626996 8.049330 4.784129 6.053460 7.736657 8.329785 2.495467 0.000000 7.045698 6.168425 5.299453 6.934539 6.506937 6.077282 5.132693 4.733791 4.043790 5.183899 2.703221 2.788005 4.218990 2.192872 4.977269 3.462597 4.686329 1.094074 3.918403 2.151264 3.434082 7.959639 7.338522 6.732185 4.290281 6.226579 2.022769 5.706206 5.938686 6.058329 5.623944 0.000000 9.722950 9.579962 9.130456 9.825990 8.733712 9.611265 7.308907 8.521785 7.162282 6.318479 5.979900 4.685338 4.915926 3.471204 4.081428 2.180078 2.704420 3.921065 1.096437 3.439785 2.170264 10.755250 9.025050 10.568520 8.553794 6.763883 6.229391 8.755968 9.335685 4.783400 2.448533 5.014836 0.000000 9.444676 8.513999 7.697950 9.370540 8.842014 8.530740 7.406550 7.202208 6.453419 7.180501 5.069030 4.705469 5.953797 3.456158 6.209736 3.932701 5.378890 2.165796 3.431293 1.095339 2.186337 10.388264 9.587463 9.175491 6.709848 8.116649 4.491482 7.990341 8.327573 7.286574 5.975074 2.469339 4.343807 0.000000 10.588759 9.987071 9.341027 10.606842 9.776956 10.045084 8.291670 8.792955 7.708841 7.642831 6.336429 5.424898 6.235417 3.960181 5.892708 3.455312 4.664041 3.441338 2.170453 2.188232 1.095239 11.601584 10.304995 10.853911 8.526339 8.350818 6.141878 9.287741 9.782086 6.814956 4.796675 4.330472 2.507661 2.516240 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,15,10,11,16,13,14,12,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s11;s10s12;s12;s13;s14;s15s16;s14;s16;s18;s19s20;s4;s5;s6;s8;s10;s11;s2;s3;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7418037 0.1757332 0.1550532 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= 11935 NPrTT= 61908 LenC2= 10476 LenP2D= 34342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.34D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.542379011889 -918.601883885163 -0.059504873274 -918.752922849387 -0.151038964224 -918.777068555093 -0.024145705706 -918.782825209581 -0.005756654488 -918.784814877599 -0.001989668017 -918.784841248668 -0.000026371069 -918.784856321234 -0.000015072567 -918.784943331015 -0.000087009780 -918.784943259157 0.000000071858 -918.784943761706 -0.000000502549 -918.784944028256 -0.000000266550 -918.784944043124 -0.000000014868 -918.784944043802 -0.000000000678 -918.784944043958 -0.000000000156 -918.784944044026 -0.000000000068 -918.784944044 16 9.143161382390e+02 -5.259107329669e+03 1.867066712384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 9.80D+02 1.81D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.73D+02 1.31D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.27D+00 9.22D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.39D-04 1.75D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.23D-07 2.70D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.43D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.71D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.926 12.350 208.532 -5.319 3.112 103.057 660.654 27.458 461.637 -26.011 9.449 184.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3159.400S 2017-05-12T23:49:37.000+02:00 -18.79729 -18.77614 -18.74864 -9.97864 -9.97342 -9.96765 -9.96065 -9.93631 -9.93468 -9.93310 -9.93127 -9.92934 -9.92885 -9.92582 -9.92066 -9.91972 -9.91926 -9.91773 -9.91744 -9.91684 -9.91676 -0.98076 -0.94294 -0.91722 -0.81815 -0.79035 -0.75401 -0.72617 -0.71469 -0.69010 -0.68490 -0.66511 -0.63497 -0.60791 -0.58192 -0.57249 -0.56585 -0.54630 -0.52978 -0.49788 -0.48317 -0.47918 -0.45848 -0.45056 -0.43984 -0.43754 -0.42107 -0.40984 -0.40785 -0.39401 -0.39219 -0.39011 -0.38029 -0.37265 -0.36888 -0.36123 -0.35460 -0.34001 -0.33330 -0.32725 -0.31338 -0.30814 -0.30420 -0.29643 -0.29312 -0.27986 -0.26391 -0.25628 -0.24726 -0.23189 -0.21628 -0.21226 -0.20391 -0.08528 -0.08418 -0.04903 -0.02731 -0.00580 0.00661 0.04393 0.06051 0.06958 0.08084 0.08537 0.09451 0.10131 0.10264 0.10346 0.11315 0.12201 0.12354 0.12650 0.13656 0.13882 0.14042 0.14413 0.17264 0.18045 0.18272 0.19334 0.19880 0.20167 0.20754 0.21334 0.21907 0.22072 0.23392 0.24086 0.24677 0.25308 0.25557 0.26225 0.27479 0.28557 0.28850 0.29609 0.29935 0.30470 0.31596 0.32476 0.32503 0.32966 0.33202 0.33839 0.34045 0.34932 0.35052 0.35495 0.35984 0.36641 0.36855 0.37365 0.37884 0.38322 0.38641 0.38960 0.39378 0.39963 0.40074 0.40933 0.41096 0.41828 0.43445 0.44045 0.45321 0.46295 0.47010 0.47967 0.48726 0.49311 0.50290 0.51070 0.52420 0.53839 0.54964 0.55373 0.55858 0.57753 0.58685 0.60334 0.60705 0.61926 0.62452 0.63620 0.64313 0.65433 0.67215 0.68585 0.69266 0.70738 0.73405 0.77215 0.78637 0.80030 0.81070 0.82422 0.84512 0.86836 0.87774 0.89099 0.90145 0.92442 0.93630 0.94132 0.95477 0.96126 0.97239 0.98451 0.99122 1.00117 1.01132 1.02507 1.03532 1.04278 1.05829 1.07356 1.09899 1.10409 1.14030 1.14990 1.16611 1.18305 1.19250 1.21295 1.22961 1.24338 1.26843 1.30765 1.32312 1.37547 1.39396 1.41407 1.43819 1.50451 1.59678 1.72314 1.77258 22.24525 22.42476 22.46924 22.49625 22.56202 22.56660 22.56987 22.60679 22.62044 22.64641 22.65534 22.67764 22.70329 22.75308 22.75952 22.77207 22.78163 22.81426 41.46522 41.50361 41.54850 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 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 -0.314927 -0.428272 -0.428353 -0.141629 -0.314394 -0.167539 0.483218 -0.355755 0.300423 -0.709174 -0.620865 0.225890 0.453432 0.201205 -0.489785 0.422817 -0.474197 -0.363101 -0.430208 -0.259247 -0.245327 0.259241 0.247164 0.275307 0.264207 0.249759 0.236688 0.346457 0.361720 0.242539 0.238366 0.228453 0.241947 0.231588 0.232349 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 O O O C C C C C C C C C C C C C C C C C C -0.314927 -0.081814 -0.066633 0.117612 -0.067230 0.107768 0.483218 -0.091548 0.300423 -0.459415 -0.384178 0.225890 0.453432 0.201205 -0.247246 0.422817 -0.235831 -0.134648 -0.188261 -0.027659 -0.012977 0.00000 -1.16794282e+00 1.06950798e+00 7.73688479e-01 3.45925590e+02 1.23495644e+01 2.08531778e+02 -5.31895170e+00 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