Gaussian 09 GINC-KIMIK2065 CBGUSER 000178016 EM64L-G09RevD.01 14-Sep-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30173.inp" -scrdir="/scratch/" chk=000178016.chk nprocshared=4 mem=3GB #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 000178016 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 4 29 6 30 5 7 8 5 6 21 12 7 22 13 9 10 11 14 15 16 12 18 23 15 24 17 19 25 17 26 27 20 28 20 31 32 1.4162 0.9721 1.4172 0.972 1.3669 1.3668 1.391 1.5044 1.5653 1.0957 1.3894 1.5038 1.0959 1.3866 1.4041 1.4021 1.4245 1.4078 1.4206 1.4038 1.419 1.4012 1.0871 1.411 1.0853 1.4109 1.4026 1.0885 1.4051 1.0877 1.0885 1.3981 1.0878 1.3981 1.0878 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 1 5 5 6 3 3 4 2 2 2 4 4 7 3 3 6 3 3 9 8 8 11 8 8 15 9 9 12 5 5 11 7 7 15 9 9 17 10 10 13 10 10 17 14 14 16 11 11 20 14 14 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 7 8 8 5 6 21 6 21 21 4 12 12 4 7 22 7 22 22 6 13 13 9 10 10 11 14 14 15 16 16 12 18 18 11 23 23 15 24 24 17 19 19 13 25 25 17 26 26 16 27 27 20 28 28 20 31 31 19 32 32 107.3647 107.3816 111.5592 124.2333 124.2073 109.529 112.5625 110.0786 103.3742 110.0624 111.0369 110.8343 118.9275 130.2369 111.5863 111.1039 109.92 103.3492 110.8636 109.8628 110.8823 118.7074 130.4092 117.763 118.4653 123.7717 119.54 118.4141 122.0459 117.9269 116.9929 125.0802 119.8133 117.8533 122.3334 119.7226 119.7778 120.4996 119.1511 120.8481 120.0008 118.8468 118.155 122.9982 121.5417 119.7856 118.6726 120.6376 120.3525 119.01 121.337 120.1068 118.5562 120.6136 120.5338 118.8527 120.6231 120.4787 118.8983 120.7091 119.6448 119.646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 7 7 8 8 5 5 8 8 5 5 7 7 1 1 6 6 21 21 1 1 1 5 5 5 21 21 21 3 3 4 4 2 2 4 4 22 22 3 3 6 6 3 3 10 10 3 3 9 9 8 8 14 14 8 8 11 11 8 8 16 16 8 8 15 15 9 9 18 18 9 9 12 12 7 7 24 24 9 9 19 19 9 9 17 17 10 10 26 26 11 11 28 28 14 14 31 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 6 21 4 7 22 4 12 4 12 6 13 6 13 9 10 9 10 3 12 3 12 3 12 2 7 22 2 7 22 2 7 22 11 23 11 23 3 13 3 13 3 13 15 24 15 24 11 14 11 14 15 16 15 16 12 18 12 18 17 19 17 19 13 25 13 25 17 26 17 26 5 23 5 23 20 28 20 28 10 25 10 25 16 27 16 27 20 31 20 31 14 27 14 27 19 32 19 32 18 32 18 32 -179.6295 -65.2272 59.227 65.4861 -179.7519 -57.933 -0.329 -179.9539 179.7991 0.1743 0.2901 179.9419 -179.838 -0.1862 -0.0647 179.9236 -179.9206 0.0677 120.411 -60.0191 0.2263 179.7962 -118.4357 61.1342 1.3178 -118.1449 124.1999 119.4084 -0.0542 -117.7094 -122.6074 117.93 0.2748 -0.1824 179.7977 -179.7231 0.257 -119.9257 60.4753 -0.1316 -179.7306 118.2221 -61.3769 0.1855 -179.812 179.7583 -0.2392 -0.0326 179.9887 179.9798 0.0011 0.0451 -179.9915 -179.9674 -0.004 0.0176 -179.9691 179.9954 0.0088 -0.0075 179.9849 -179.9856 0.0068 -0.0376 179.9297 -179.9977 -0.0304 0.0135 -179.9878 179.9739 -0.0273 0.0911 -179.8888 -179.9229 0.0972 -0.0151 179.9878 179.9986 0.0015 -0.0792 179.9532 179.9184 -0.0493 0.0173 180.0 -179.9748 0.0079 -0.0165 -179.9982 179.9756 -0.0061 -0.0206 179.9965 179.9806 -0.0023 0.0058 -179.9907 -179.9969 0.0066 0.0105 -179.993 179.9925 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9523 LenP2D= 32058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00704 0.01174 0.01431 0.01652 0.01873 0.01887 0.01901 0.01935 0.01944 0.01972 0.01977 0.01986 0.02002 0.02026 0.02033 0.02047 0.02051 0.02083 0.02084 0.02094 0.02104 0.02114 0.02136 0.02296 0.04526 0.04788 0.05969 0.06569 0.07047 0.08396 0.12605 0.14413 0.14797 0.15901 0.15967 0.16000 0.16000 0.16002 0.16006 0.16022 0.16649 0.21272 0.22130 0.22464 0.22646 0.23336 0.23618 0.24062 0.24367 0.24400 0.24735 0.24955 0.25973 0.27096 0.30715 0.32160 0.32626 0.34234 0.34378 0.34894 0.34987 0.35064 0.35077 0.35134 0.35154 0.35185 0.35377 0.35666 0.37512 0.38883 0.40397 0.41985 0.42166 0.42777 0.43144 0.43461 0.44138 0.44295 0.44629 0.44897 0.45246 0.45829 0.45980 0.46401 0.46852 0.48692 0.51493 0.53062 0.57121 RFO step: Lambda=-3.17788935D-07. 1 2 3 0.00115933 0.00000119 0.00000000 0.00000339 0.00000322 0.00000322 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 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 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 2.76351 1.88038 2.79846 1.87518 2.71176 2.66434 2.66964 2.89363 3.03684 2.08605 2.61501 2.86902 2.09368 2.66783 2.69791 2.71345 2.73777 2.71966 2.70049 2.73800 2.75941 2.68706 2.07113 2.68521 2.06953 2.74545 2.68567 2.07216 2.62466 2.07187 2.07262 2.67199 2.07150 2.67005 2.07158 2.07034 1.85733 1.88816 1.98640 2.14652 2.15022 2.01088 1.94420 1.81579 1.82451 1.94239 1.92854 1.87787 2.08480 2.31986 1.92595 1.89395 1.90936 1.82657 1.93147 1.97498 1.89922 2.07007 2.31339 2.06356 2.06994 2.14966 2.08846 2.07313 2.12159 2.06128 2.03993 2.18196 2.09373 2.05309 2.13634 2.08918 2.11985 2.07415 2.08473 2.10825 2.09012 2.06107 2.06867 2.15344 2.13002 2.07323 2.07990 2.10851 2.07811 2.09656 2.13404 2.05806 2.09108 2.10868 2.08369 2.09082 2.09755 2.08925 2.09638 2.11679 2.08226 2.08414 -1.21255 0.86170 2.93955 1.38134 -2.90994 -0.74763 -0.05964 3.11586 3.09127 -0.01641 -0.03066 3.14088 3.10159 -0.01006 0.01187 -3.13831 -3.11953 0.01348 2.25698 -0.92494 0.11736 -3.06456 -1.96472 1.13655 -0.27993 -2.31422 1.83594 1.90257 -0.13171 -2.26474 -2.28921 1.95969 -0.17334 0.00711 -3.13272 -3.09033 0.05301 -1.95432 1.15159 0.10194 -3.07533 2.20629 -0.97099 -0.00220 3.12546 -3.10532 0.02234 0.00146 3.13918 -3.13113 0.00659 -0.00457 3.14130 3.12799 -0.00933 -0.01007 3.13800 3.13551 0.00039 0.00013 -3.13870 3.13777 -0.00106 -0.00730 -3.13969 3.12963 -0.00276 0.00545 -3.13876 -3.13153 0.00745 0.00569 -3.13761 3.14048 -0.00282 0.00052 -3.14067 -3.13442 0.00757 0.01083 -3.14000 -3.11698 0.01537 -0.00380 3.14083 3.13489 -0.00367 0.00082 3.14057 -3.13786 0.00189 0.00090 3.13940 -3.13804 0.00045 -0.00077 -3.14120 3.14042 -0.00001 0.00008 3.14050 -3.13967 0.00075 0.00011 0.00007 0.00000 0.00002 0.00007 0.00005 0.00008 0.00011 0.00012 0.00000 0.00003 0.00013 0.00003 0.00007 0.00003 0.00009 0.00009 0.00009 0.00003 0.00006 0.00006 0.00006 0.00002 0.00005 0.00003 0.00005 0.00007 0.00002 0.00002 0.00002 0.00001 0.00005 0.00002 0.00004 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00008 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00011 0.00017 -0.00001 -0.00006 0.00000 0.00003 0.00008 0.00009 0.00053 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00002 0.00003 0.00005 0.00005 0.00001 0.00005 0.00005 0.00003 0.00001 0.00000 0.00002 0.00005 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00042 0.00028 0.00003 0.00001 -0.00004 0.00011 -0.00019 0.00018 -0.00003 -0.00005 -0.00004 0.00012 0.00000 -0.00011 -0.00021 0.00026 -0.00002 -0.00002 0.00003 -0.00004 0.00013 0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 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0.00005 0.00004 0.00015 0.00014 0.00014 -0.00001 0.00006 0.00007 0.00007 0.00003 0.00006 0.00005 0.00005 0.00008 0.00004 0.00001 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00004 0.00040 0.00005 0.00004 0.00005 -0.00009 0.00053 -0.00005 -0.00062 -0.00003 0.00002 0.00017 0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00007 0.00038 -0.00038 -0.00011 0.00000 0.00010 -0.00006 0.00009 -0.00003 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00008 0.00009 0.00007 0.00004 -0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00008 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00137 0.00167 0.00148 0.00081 0.00085 0.00036 -0.00013 -0.00043 0.00034 0.00004 0.00005 0.00025 -0.00042 -0.00022 -0.00009 -0.00026 0.00043 0.00025 0.00039 0.00075 0.00015 0.00051 -0.00004 0.00032 -0.00075 -0.00073 -0.00052 -0.00015 -0.00012 0.00009 -0.00006 -0.00003 0.00018 -0.00004 0.00018 -0.00044 -0.00022 0.00009 -0.00016 0.00005 -0.00019 0.00035 0.00011 0.00004 -0.00014 0.00031 0.00013 0.00013 -0.00002 0.00032 0.00017 -0.00010 -0.00003 -0.00029 -0.00021 -0.00014 -0.00003 0.00002 0.00012 0.00002 0.00009 -0.00013 -0.00006 -0.00007 0.00014 -0.00015 0.00006 0.00007 0.00011 0.00015 0.00019 0.00009 -0.00012 -0.00002 -0.00023 -0.00006 -0.00013 0.00005 -0.00003 0.00010 -0.00011 0.00027 0.00006 -0.00016 -0.00011 -0.00024 -0.00018 -0.00007 0.00004 0.00001 0.00012 0.00012 0.00006 0.00008 0.00002 -0.00007 -0.00001 0.00001 0.00007 0.00013 0.00007 0.00002 -0.00004 0.00020 0.00022 0.00004 -0.00001 0.00015 0.00009 0.00018 0.00030 0.00048 0.00000 0.00000 0.00037 0.00004 0.00010 0.00006 0.00019 0.00019 0.00018 0.00000 0.00011 0.00011 0.00009 0.00003 0.00006 0.00007 0.00010 0.00011 0.00005 0.00000 0.00004 0.00003 0.00006 0.00006 0.00005 0.00006 0.00005 -0.00001 0.00033 0.00007 0.00005 -0.00013 0.00064 -0.00024 -0.00043 -0.00004 -0.00004 0.00012 0.00014 -0.00002 -0.00011 -0.00026 0.00021 -0.00001 0.00007 0.00040 -0.00042 0.00004 0.00001 -0.00004 -0.00006 0.00010 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00003 0.00000 -0.00008 0.00008 0.00008 0.00004 -0.00012 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00010 -0.00008 0.00004 0.00004 -0.00008 0.00004 -0.00005 0.00001 -0.00003 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00215 -0.00194 -0.00217 0.00348 0.00354 0.00315 0.00059 0.00016 0.00075 0.00033 0.00065 0.00027 0.00049 0.00011 -0.00031 -0.00024 -0.00013 -0.00007 -0.00143 -0.00093 -0.00148 -0.00098 -0.00159 -0.00108 0.00136 0.00120 0.00145 0.00198 0.00181 0.00206 0.00197 0.00181 0.00205 -0.00019 0.00022 -0.00074 -0.00033 -0.00136 -0.00091 -0.00153 -0.00107 -0.00123 -0.00078 -0.00003 -0.00008 -0.00052 -0.00057 0.00017 0.00012 0.00009 0.00004 -0.00005 -0.00009 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00009 0.00000 0.00002 -0.00005 -0.00003 0.00013 0.00016 0.00017 0.00019 -0.00006 0.00001 -0.00009 -0.00002 0.00006 -0.00034 -0.00003 -0.00043 -0.00004 -0.00012 0.00005 -0.00004 -0.00009 -0.00011 -0.00004 -0.00007 -0.00007 -0.00003 -0.00009 -0.00005 -0.00007 0.00005 -0.00005 0.00007 0.00010 0.00006 0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00008 0.00012 0.00006 0.00000 -0.00007 2.76371 1.88060 2.79850 1.87517 2.71191 2.66443 2.66982 2.89393 3.03731 2.08605 2.61501 2.86939 2.09373 2.66793 2.69796 2.71364 2.73796 2.71985 2.70049 2.73811 2.75953 2.68715 2.07116 2.68526 2.06960 2.74555 2.68578 2.07221 2.62466 2.07191 2.07266 2.67205 2.07156 2.67010 2.07164 2.07039 1.85731 1.88849 1.98647 2.14657 2.15010 2.01152 1.94396 1.81535 1.82447 1.94235 1.92867 1.87801 2.08479 2.31975 1.92569 1.89416 1.90936 1.82664 1.93187 1.97456 1.89926 2.07008 2.31335 2.06350 2.07004 2.14961 2.08845 2.07313 2.12159 2.06123 2.03996 2.18198 2.09376 2.05303 2.13637 2.08918 2.11977 2.07424 2.08481 2.10829 2.09000 2.06106 2.06867 2.15345 2.13001 2.07320 2.07994 2.10849 2.07821 2.09648 2.13408 2.05810 2.09100 2.10872 2.08364 2.09083 2.09752 2.08925 2.09642 2.11684 2.08223 2.08411 -1.21471 0.85976 2.93738 1.38482 -2.90640 -0.74447 -0.05906 3.11602 3.09202 -0.01609 -0.03001 3.14115 3.10208 -0.00995 0.01156 -3.13855 -3.11967 0.01341 2.25555 -0.92587 0.11587 -3.06554 -1.96631 1.13547 -0.27857 -2.31302 1.83739 1.90455 -0.12990 -2.26268 -2.28725 1.96149 -0.17129 0.00692 -3.13250 -3.09108 0.05268 -1.95568 1.15068 0.10042 -3.07641 2.20506 -0.97177 -0.00223 3.12539 -3.10584 0.02178 0.00162 3.13929 -3.13104 0.00663 -0.00463 3.14121 3.12800 -0.00934 -0.01012 3.13804 3.13551 0.00048 0.00013 -3.13868 3.13772 -0.00109 -0.00717 -3.13953 3.12980 -0.00257 0.00540 -3.13875 -3.13162 0.00742 0.00575 -3.13795 3.14045 -0.00325 0.00048 -3.14079 -3.13438 0.00754 0.01074 -3.14012 -3.11703 0.01530 -0.00387 3.14080 3.13480 -0.00371 0.00074 3.14062 -3.13791 0.00197 0.00100 3.13946 -3.13801 0.00044 -0.00083 -3.14120 3.14044 0.00007 0.00020 3.14056 -3.13967 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000030 0.006147 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.298776e-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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 4 29 6 30 5 7 8 5 6 21 12 7 22 13 9 10 11 14 15 16 12 18 23 15 24 17 19 25 17 26 27 20 28 20 31 32 1.4624 0.9951 1.4809 0.9923 1.435 1.4099 1.4127 1.5312 1.607 1.1039 1.3838 1.5182 1.1079 1.4118 1.4277 1.4359 1.4488 1.4392 1.429 1.4489 1.4602 1.4219 1.096 1.4209 1.0951 1.4528 1.4212 1.0965 1.3889 1.0964 1.0968 1.414 1.0962 1.4129 1.0962 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 5 5 7 1 1 1 5 5 6 3 3 4 2 2 2 4 4 7 3 3 6 3 3 9 8 8 11 8 8 15 9 9 12 5 5 11 7 7 15 9 9 17 10 10 13 10 10 17 14 14 16 11 11 20 14 14 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 7 8 8 5 6 21 6 21 21 4 12 12 4 7 22 7 22 22 6 13 13 9 10 10 11 14 14 15 16 16 12 18 18 11 23 23 15 24 24 17 19 19 13 25 25 17 26 26 16 27 27 20 28 28 20 31 31 19 32 32 106.4171 108.1834 113.8124 122.9865 123.1988 115.215 111.3946 104.0369 104.5368 111.291 110.4973 107.5942 119.4504 132.918 110.3486 108.5153 109.3985 104.655 110.6649 113.1579 108.8171 118.6065 132.5474 118.2332 118.5987 123.1662 119.6598 118.7816 121.5582 118.1029 116.8793 125.0173 119.9621 117.6335 122.4033 119.7009 121.4587 118.8403 119.4462 120.7941 119.7549 118.0905 118.5261 123.3831 122.0411 118.7871 119.1697 120.8089 119.0667 120.1242 122.2714 117.9184 119.81 120.8185 119.3865 119.795 120.1806 119.7053 120.114 121.2829 119.3048 119.4123 -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 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 29 29 29 30 30 30 7 7 8 8 5 5 8 8 5 5 7 7 1 1 6 6 21 21 1 1 1 5 5 5 21 21 21 3 3 4 4 2 2 4 4 22 22 3 3 6 6 3 3 10 10 3 3 9 9 8 8 14 14 8 8 11 11 8 8 16 16 8 8 15 15 9 9 18 18 9 9 12 12 7 7 24 24 9 9 19 19 9 9 17 17 10 10 26 26 11 11 28 28 14 14 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 4 4 4 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 6 21 4 7 22 4 12 4 12 6 13 6 13 9 10 9 10 3 12 3 12 3 12 2 7 22 2 7 22 2 7 22 11 23 11 23 3 13 3 13 3 13 15 24 15 24 11 14 11 14 15 16 15 16 12 18 12 18 17 19 17 19 13 25 13 25 17 26 17 26 5 23 5 23 20 28 20 28 10 25 10 25 16 27 16 27 20 31 20 31 14 27 14 27 19 32 19 32 18 32 18 -69.4742 49.3717 168.4239 79.1451 -166.7273 -42.8359 -3.4174 178.5256 177.1166 -0.9404 -1.7566 179.9589 177.7081 -0.5764 0.6801 -179.8117 -178.7361 0.7722 129.3154 -52.9951 6.724 -175.5865 -112.5701 65.1194 -16.039 -132.5949 105.1917 109.0094 -7.5465 -129.7599 -131.1623 112.2818 -9.9316 0.4076 -179.4919 -177.0631 3.0375 -111.9743 65.9813 5.8409 -176.2036 126.4108 -55.6336 -0.1261 179.0758 -177.9218 1.2802 0.0835 179.8616 -179.4007 0.3774 -0.2621 179.9833 179.2203 -0.5343 -0.5771 179.7941 179.6512 0.0224 0.0076 -179.8343 179.7812 -0.0606 -0.4185 -179.8909 179.3143 -0.1581 0.3125 -179.8375 -179.4232 0.4268 0.3259 -179.772 179.9363 -0.1615 0.0299 -179.947 -179.5891 0.4339 0.6205 -179.909 -178.5898 0.8807 -0.2177 179.9564 179.6159 -0.21 0.0468 179.9414 -179.7861 0.1086 0.0517 179.8743 -179.7967 0.026 -0.0441 -179.9772 179.9328 -0.0004 0.0044 179.9374 -179.8899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683139 0.000000 3.551417 3.335389 0.000000 1.462385 2.535864 2.394227 0.000000 2.528082 3.427409 1.435000 1.531242 0.000000 2.536862 1.480881 2.381950 1.607024 2.482445 0.000000 3.618317 2.434324 1.409906 2.474279 2.383438 1.518220 0.000000 4.840388 4.581094 1.412713 3.755311 2.502482 3.742074 2.482899 0.000000 5.292448 5.629920 2.437668 4.369256 2.869910 4.795276 3.757816 1.427670 0.000000 5.941043 5.077149 2.449394 4.818661 3.791453 4.366354 2.873211 1.435895 2.518533 0.000000 4.655459 5.683606 2.812927 3.953443 2.459576 4.845667 4.218700 2.486809 1.448767 3.826432 0.000000 3.279029 4.700350 2.434506 2.673089 1.383804 3.855764 3.664769 2.884652 2.518781 4.318212 1.460219 0.000000 4.967137 3.244470 2.426296 3.875181 3.690179 2.682671 1.411757 2.859969 4.285423 2.493155 5.110957 4.854464 0.000000 6.713194 6.917306 3.749417 5.803296 4.309048 6.130599 4.948877 2.467394 1.439183 2.906750 2.520446 3.846991 5.181658 0.000000 5.960599 4.502454 2.785358 4.831716 4.217031 3.922842 2.446327 2.457055 3.792429 1.429039 4.940055 5.098030 1.420950 4.333542 0.000000 7.231093 6.482225 3.751249 6.144667 4.960416 5.805180 4.320450 2.458100 2.873660 1.448885 4.322055 5.188126 3.847484 2.488890 2.552967 0.000000 7.538033 7.242556 4.223531 6.529469 5.148346 6.514670 5.132108 2.810821 2.480126 2.467735 3.825483 4.997389 4.959327 1.452831 3.803532 1.388910 0.000000 5.714509 7.016222 4.234082 5.188436 3.771959 6.219067 5.640537 3.764917 2.455966 4.974289 1.421930 2.525753 6.499260 2.861691 6.209988 5.157513 4.313368 0.000000 7.454079 8.028856 4.896241 6.678377 5.148162 7.245733 6.196482 3.757570 2.458578 4.327636 2.876156 4.336105 6.556546 1.421195 5.753504 3.799157 2.530359 2.463825 0.000000 7.021136 8.061174 5.077653 6.413492 4.925333 7.272736 6.471957 4.246749 2.819138 5.166717 2.466019 3.816610 7.103464 2.456657 6.539628 4.945189 3.810137 1.413956 1.412929 0.000000 2.034756 3.343582 3.099377 1.103889 2.188790 2.245765 3.167279 4.387494 4.911233 5.453121 4.388557 3.077308 4.502894 6.324848 5.465917 6.749322 7.094338 5.522181 7.128040 6.780720 0.000000 3.174391 2.123769 3.199118 2.250932 3.303438 1.107929 2.203522 4.500856 5.591064 4.995743 5.656601 4.643744 3.063172 6.898780 4.384714 6.431899 7.216079 7.016578 8.032004 8.072160 2.391283 0.000000 3.237962 5.208534 3.443039 3.004769 2.167749 4.446601 4.550136 3.980333 3.502067 5.414192 2.208485 1.095994 5.824929 4.724150 6.165681 6.255853 5.972778 2.761363 4.971298 4.169143 3.208881 5.165920 0.000000 5.442983 3.303915 3.428536 4.454433 4.567631 3.004393 2.185281 3.954857 5.380336 3.476579 6.175659 5.816794 1.095147 6.251534 2.182441 4.731713 5.934644 7.574263 7.637209 8.198102 5.020263 3.114080 6.732435 0.000000 6.984713 5.300921 3.881889 5.875318 5.313091 4.842078 3.435379 3.449277 4.689019 2.180309 5.931029 6.177006 2.177235 4.993300 1.096540 2.797600 4.175463 7.140107 6.403421 7.332050 6.487891 5.195147 7.251290 2.498965 0.000000 8.120539 7.096319 4.642117 7.019201 5.935265 6.494777 4.978752 3.454578 3.970036 2.201099 5.418425 6.255456 4.222840 3.479741 2.809580 1.096385 2.158616 6.228039 4.686532 5.923051 7.624063 7.045105 7.331645 4.927864 2.607921 0.000000 8.607805 8.310003 5.320239 7.617569 6.217128 7.605682 6.207334 3.907531 3.464541 3.461933 4.705469 5.973531 5.946323 2.192214 4.702744 2.155595 1.096786 4.950427 2.756954 4.161385 8.167438 8.295057 6.898903 6.873620 4.897361 2.484401 0.000000 5.698265 7.373386 4.888736 5.374446 4.130067 6.609247 6.258110 4.659617 3.455121 5.952091 2.180188 2.756362 7.258189 3.957738 7.116038 6.229450 5.409552 1.096189 3.450947 2.177441 5.605144 7.381085 2.537826 8.304221 8.090542 7.307403 6.029408 0.000000 0.995054 2.265319 3.535861 1.987770 2.764689 2.591938 3.523316 4.753413 5.273380 5.754027 4.776886 3.552748 4.759959 6.643279 5.725893 7.028109 7.384694 5.863609 7.433602 7.092623 2.847152 3.420789 3.657729 5.206470 6.708798 7.875181 8.441081 5.934028 0.000000 2.689108 0.992305 4.169643 2.853677 4.043490 2.023564 3.281501 5.481354 6.479005 6.026069 6.399068 5.277525 4.099353 7.808947 5.418946 7.444417 8.190287 7.692812 8.876889 8.816659 3.447417 2.279295 5.628896 4.020687 6.188593 8.059506 9.265696 7.945794 2.405701 0.000000 8.536066 9.010694 5.876458 7.749334 6.220596 8.247742 7.122186 4.645752 3.456166 4.976859 3.972292 5.432311 7.344247 2.183021 6.398562 4.159047 2.776112 3.453375 1.096233 2.179984 8.199745 9.021553 6.049492 8.400855 6.912422 4.864166 2.549624 4.349233 8.486326 9.884154 0.000000 7.863672 9.066022 6.146281 7.346654 5.896124 8.293910 7.547162 5.342322 3.914712 6.236826 3.451454 4.694721 8.198774 3.445230 7.621731 5.920162 4.697593 2.171632 2.171874 1.095575 7.664590 9.089060 4.862625 9.293319 8.390669 6.847920 4.866742 2.494888 7.957212 9.792845 2.500967 0.000000 0.6133930 0.3041804 0.2087394 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9485 LenP2D= 31825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.187035379730 -842.284516969171 -0.097481589441 -842.439945097178 -0.155428128008 -842.454815511831 -0.014870414653 -842.457005717163 -0.002190205332 -842.459587152640 -0.002581435477 -842.459655280457 -0.000068127817 -842.459672147889 -0.000016867432 -842.459769416324 -0.000097268435 -842.459769765812 -0.000000349488 -842.459769724238 0.000000041575 -842.459770001812 -0.000000277575 -842.459770014951 -0.000000013139 -842.459770015713 -0.000000000762 -842.459770015769 -0.000000000055 -842.459770015777 -0.000000000008 -842.459770015766 0.000000000011 -842.459770016 17 8.399455172560e+02 -4.881002551164e+03 1.739819456420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.43413236e-01 2.25656165e-01 -9.85226052e-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 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 0.005889840 0.018521667 0.019602942 -0.009541391 -0.018295742 0.021190536 0.008630404 -0.019165386 0.001313056 0.016249633 -0.005777977 -0.015114366 0.015685722 0.064616192 -0.001712536 0.013089126 -0.005252573 -0.015458577 -0.029196373 -0.020570347 0.001494982 0.000131714 0.010152123 -0.001020676 -0.007837664 -0.001680538 -0.000230057 -0.018203404 -0.012002090 -0.000352024 0.005932242 0.002866103 0.000431623 -0.028163870 0.005429100 -0.003440748 -0.001143797 -0.016031705 -0.000028908 0.013605192 0.008806908 0.000565962 -0.003513703 -0.004654318 -0.000260545 0.039057273 -0.003818511 0.002992260 -0.013855631 -0.035091466 0.000578468 0.006483656 0.011917703 -0.000358782 0.014800661 0.002394066 0.000936077 0.005180329 0.002586963 0.000215788 -0.003663049 0.003510602 -0.010610572 -0.005302195 0.000059538 -0.010691033 0.001744284 0.006298102 0.000684456 -0.005352891 -0.004275871 0.000588734 0.001952026 -0.005228958 0.000420896 -0.000137071 -0.005893247 0.000311276 0.005457379 -0.000313086 0.000486115 -0.002790354 0.005423783 -0.000346831 -0.016919719 0.009168566 0.004055254 -0.017739623 0.006907341 0.002930262 0.004705889 -0.004087123 0.000597498 0.004765364 0.003480179 0.000229472 0.064616192 0.012737922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.497329975050 -842.497415165474 -0.000085190423 -842.497410366834 0.000004798640 -842.497416897827 -0.000006530992 -842.497446265828 -0.000029368001 -842.497445640736 0.000000625092 -842.497446615620 -0.000000974884 -842.497446814642 -0.000000199022 -842.497446870263 -0.000000055621 -842.497446871471 -0.000000001208 -842.497446871582 -0.000000000111 -842.497446871582 0.000000000000 -842.497446872 12 8.383440993770e+02 -4.826291092745e+03 1.713328336766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13237 0.85945 0.94832 0.90674 1.28611 1.14593 1.00181 0.51217 0.42210 0.22000 1.13240 0.85942 0.94880 0.91851 1.04884 1.27994 1.09483 0.27297 0.50558 0.38008 1.17429 0.81357 0.75297 0.48079 0.93994 0.92800 0.77040 -0.06419 0.08209 0.24257 1.17445 0.81395 0.73529 0.60497 0.85472 0.82108 0.86782 0.07066 0.11614 0.17428 1.17435 0.81366 0.75281 0.41832 0.91089 0.91954 0.76929 -0.06955 -0.16253 0.20398 1.17446 0.81394 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0.93925 0.75994 0.11034 0.19960 0.25387 1.17437 0.81400 0.75039 0.56886 0.93022 0.92099 0.76128 0.14769 0.14306 0.25376 1.17440 0.81413 0.75363 0.53143 0.92996 0.92325 0.75413 0.09034 0.01872 0.24413 0.51650 0.23974 0.51609 0.25887 0.51365 0.22339 0.51509 0.23684 0.51525 0.24503 0.51521 0.24505 0.51531 0.25062 0.51606 0.23679 0.47877 0.17202 0.48622 0.15628 0.51556 0.24270 0.51615 0.25835 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 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 -0.435008 -0.441375 -0.120432 -0.233360 0.269223 -0.367267 0.378888 0.098349 0.001498 0.477107 0.520341 -0.706638 -0.427230 0.490781 -0.475963 -0.476796 -0.477322 -0.490524 -0.464619 -0.234134 0.243758 0.225042 0.262965 0.248073 0.239722 0.239745 0.234069 0.247148 0.349218 0.357504 0.241738 0.225500 0.00000 7.98337098e-02 -4.23911761e-01 -3.69448368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2029 -1.0775 -0.9390 1.4436 -95.7528 -107.5937 -118.7423 3.4251 5.1301 0.3704 11.6102 -0.2308 -11.3794 3.4251 5.1301 0.3704 -2.4050 -51.0312 11.4622 43.8281 -12.3775 -0.5387 -12.5111 7.0862 4.6959 -7.9566 -3578.7096 -2088.8285 -210.4325 42.1705 6.3292 164.8261 -6.5871 -42.4077 15.0351 -1097.8124 -770.6190 -431.9469 34.5482 -9.0861 -30.4411 0 -842.4974469 9.239E-9 3.283E-5 8.6318693,-0.1716002,-8.4602691,2.5465067,3.8140682,0.2754161 C01 [X(C18H12O2)] 0.0798337 -0.4239118 -0.3694484 @ -0.000112887 0.000076536 -0.000044470 0.000013192 0.000032246 -0.000015995 0.000005391 0.000042516 -0.000029731 0.000074753 0.000065016 0.000055487 0.000065763 -0.000015564 -0.000068998 -0.000119523 0.000016059 -0.000004311 0.000038571 -0.000071051 0.000003739 0.000011950 0.000002891 0.000013947 -0.000036813 -0.000025609 -0.000011428 0.000004603 -0.000054654 0.000007351 -0.000036468 0.000045208 0.000016341 -0.000011916 0.000032956 -0.000023652 -0.000008453 -0.000009520 0.000001934 0.000027121 -0.000031341 -0.000000824 0.000003868 -0.000017509 -0.000000095 0.000022729 -0.000030163 0.000007652 0.000009427 -0.000018843 -0.000001035 0.000019150 0.000018015 0.000001877 0.000046562 0.000016240 0.000012525 0.000010997 0.000005395 -0.000009505 -0.000011023 0.000035577 0.000014833 -0.000011131 -0.000056560 -0.000014873 -0.000021716 0.000014004 0.000000781 -0.000015115 -0.000028139 0.000005604 0.000006642 -0.000020586 0.000007753 0.000022323 -0.000014420 0.000004411 0.000006872 -0.000015877 -0.000000009 -0.000007971 0.000025648 -0.000007525 -0.000001651 -0.000012251 0.000069462 -0.000034617 -0.000013252 0.000010716 0.000023202 -0.000007170 -0.000000756 0.000016167 0.000014202 -0.000001210 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000178016 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31332.inp" -scrdir="/scratch/" chk=000178016-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178016 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000042 0.025881 0.004816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.1211605284 224 528 224 68 68 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 32 32 32 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683140 0.000000 3.551417 3.335390 0.000000 1.462385 2.535863 2.394226 0.000000 2.528082 3.427409 1.435000 1.531243 0.000000 2.536862 1.480881 2.381950 1.607024 2.482445 0.000000 3.618317 2.434324 1.409905 2.474279 2.383438 1.518220 0.000000 4.840389 4.581095 1.412714 3.755311 2.502482 3.742074 2.482899 0.000000 5.292449 5.629921 2.437668 4.369257 2.869911 4.795276 3.757816 1.427670 0.000000 5.941043 5.077149 2.449395 4.818661 3.791453 4.366355 2.873211 1.435896 2.518533 0.000000 4.655460 5.683607 2.812928 3.953444 2.459577 4.845668 4.218701 2.486810 1.448767 3.826433 0.000000 3.279029 4.700351 2.434507 2.673090 1.383805 3.855765 3.664769 2.884653 2.518781 4.318212 1.460219 0.000000 4.967138 3.244470 2.426295 3.875180 3.690179 2.682672 1.411758 2.859969 4.285423 2.493155 5.110958 4.854464 0.000000 6.713194 6.917306 3.749417 5.803296 4.309048 6.130599 4.948877 2.467394 1.439183 2.906751 2.520445 3.846990 5.181658 0.000000 5.960600 4.502455 2.785358 4.831716 4.217031 3.922842 2.446328 2.457054 3.792429 1.429038 4.940055 5.098030 1.420950 4.333541 0.000000 7.231093 6.482225 3.751248 6.144666 4.960416 5.805180 4.320449 2.458099 2.873659 1.448884 4.322055 5.188126 3.847484 2.488890 2.552966 0.000000 7.538033 7.242556 4.223531 6.529469 5.148346 6.514670 5.132108 2.810820 2.480126 2.467735 3.825483 4.997389 4.959327 1.452831 3.803532 1.388910 0.000000 5.714509 7.016222 4.234082 5.188437 3.771959 6.219068 5.640537 3.764917 2.455965 4.974289 1.421929 2.525753 6.499260 2.861691 6.209988 5.157513 4.313367 0.000000 7.454079 8.028856 4.896241 6.678378 5.148161 7.245733 6.196482 3.757570 2.458578 4.327637 2.876156 4.336105 6.556546 1.421195 5.753504 3.799157 2.530359 2.463824 0.000000 7.021137 8.061174 5.077654 6.413493 4.925333 7.272736 6.471957 4.246749 2.819138 5.166718 2.466018 3.816609 7.103464 2.456657 6.539628 4.945189 3.810138 1.413956 1.412928 0.000000 2.034757 3.343582 3.099377 1.103889 2.188790 2.245765 3.167279 4.387494 4.911233 5.453121 4.388558 3.077309 4.502895 6.324848 5.465917 6.749322 7.094338 5.522182 7.128040 6.780720 0.000000 3.174391 2.123769 3.199118 2.250931 3.303438 1.107929 2.203523 4.500856 5.591064 4.995743 5.656602 4.643745 3.063172 6.898780 4.384715 6.431899 7.216080 7.016578 8.032004 8.072161 2.391283 0.000000 3.237963 5.208534 3.443039 3.004769 2.167749 4.446601 4.550136 3.980333 3.502067 5.414192 2.208485 1.095993 5.824929 4.724150 6.165681 6.255852 5.972778 2.761364 4.971298 4.169143 3.208882 5.165920 0.000000 5.442983 3.303916 3.428536 4.454433 4.567631 3.004393 2.185281 3.954856 5.380336 3.476578 6.175659 5.816795 1.095147 6.251534 2.182441 4.731712 5.934643 7.574263 7.637209 8.198102 5.020263 3.114080 6.732435 0.000000 6.984714 5.300922 3.881889 5.875318 5.313091 4.842079 3.435380 3.449278 4.689020 2.180309 5.931030 6.177007 2.177236 4.993301 1.096540 2.797600 4.175463 7.140108 6.403422 7.332051 6.487891 5.195148 7.251291 2.498964 0.000000 8.120540 7.096319 4.642118 7.019202 5.935266 6.494778 4.978752 3.454578 3.970036 2.201099 5.418426 6.255457 4.222840 3.479741 2.809580 1.096385 2.158616 6.228039 4.686533 5.923051 7.624063 7.045105 7.331645 4.927864 2.607921 0.000000 8.607805 8.310003 5.320239 7.617569 6.217128 7.605682 6.207334 3.907531 3.464541 3.461933 4.705469 5.973531 5.946323 2.192214 4.702744 2.155595 1.096786 4.950427 2.756954 4.161386 8.167439 8.295058 6.898903 6.873619 4.897361 2.484400 0.000000 5.698266 7.373386 4.888736 5.374447 4.130067 6.609247 6.258110 4.659617 3.455121 5.952091 2.180188 2.756361 7.258189 3.957737 7.116038 6.229450 5.409552 1.096189 3.450947 2.177441 5.605144 7.381085 2.537826 8.304220 8.090542 7.307403 6.029409 0.000000 0.995054 2.265319 3.535861 1.987771 2.764689 2.591937 3.523315 4.753413 5.273380 5.754027 4.776887 3.552749 4.759959 6.643279 5.725893 7.028109 7.384694 5.863610 7.433602 7.092623 2.847152 3.420789 3.657730 5.206470 6.708799 7.875182 8.441081 5.934029 0.000000 2.689109 0.992305 4.169642 2.853677 4.043490 2.023563 3.281501 5.481355 6.479005 6.026069 6.399069 5.277526 4.099353 7.808947 5.418947 7.444416 8.190287 7.692813 8.876889 8.816659 3.447417 2.279294 5.628896 4.020687 6.188593 8.059506 9.265696 7.945794 2.405701 0.000000 8.536067 9.010694 5.876459 7.749335 6.220597 8.247743 7.122186 4.645752 3.456166 4.976859 3.972292 5.432311 7.344247 2.183022 6.398562 4.159047 2.776112 3.453375 1.096234 2.179984 8.199746 9.021554 6.049492 8.400855 6.912422 4.864166 2.549625 4.349233 8.486327 9.884155 0.000000 7.863672 9.066022 6.146281 7.346655 5.896124 8.293910 7.547161 5.342322 3.914712 6.236826 3.451453 4.694721 8.198774 3.445230 7.621731 5.920162 4.697593 2.171631 2.171874 1.095575 7.664590 9.089060 4.862624 9.293319 8.390669 6.847920 4.866743 2.494888 7.957213 9.792845 2.500968 0.000000 C18H12O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,13,12,14,10,11,7,5,9,8,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3s6;s3;s8;s8;s9;s5s11;s7;s9;s10s13;s10;s14s16;s11;s14;s18s19;s4;s6;s12;s13;s15;s16;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6133929 0.3041804 0.2087394 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= 10440 NPrTT= 54412 LenC2= 9485 LenP2D= 31825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.263834914387 -842.347376209393 -0.083541295005 -842.470228987266 -0.122852777873 -842.485620932946 -0.015391945680 -842.492491770932 -0.006870837987 -842.497235630622 -0.004743859689 -842.497286461625 -0.000050831003 -842.497314596738 -0.000028135113 -842.497434609774 -0.000120013036 -842.497434159464 0.000000450310 -842.497434993307 -0.000000833842 -842.497435074095 -0.000000080788 -842.497435107699 -0.000000033604 -842.497435108663 -0.000000000964 -842.497435108846 -0.000000000183 -842.497435108877 -0.000000000031 -842.497435108905 -0.000000000028 -842.497435109 17 8.383441275561e+02 -4.826291027281e+03 1.713328304087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237366. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 1.24D+03 2.72D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 3.07D+02 2.40D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 2.40D+00 1.35D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 1.05D-03 2.19D-03. 80 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 1.45D-07 3.51D-05. 12 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 2.17D-11 6.99D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 6.79D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.348 28.851 247.613 -10.244 1.794 89.120 714.338 136.406 606.778 -34.717 4.086 148.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560.400S 2017-09-14T08:13:20.000+02:00 -18.77614 -18.76238 -9.96795 -9.96158 -9.92352 -9.92287 -9.92157 -9.91944 -9.91632 -9.91620 -9.91505 -9.91459 -9.91383 -9.91366 -9.91332 -9.91216 -9.91136 -9.91127 -9.91034 -9.90983 -0.95037 -0.92194 -0.82297 -0.78601 -0.76594 -0.72974 -0.72078 -0.68860 -0.66751 -0.65986 -0.63945 -0.59261 -0.57442 -0.56499 -0.54695 -0.54568 -0.49161 -0.47981 -0.47400 -0.46642 -0.45762 -0.44252 -0.42602 -0.41554 -0.40058 -0.39280 -0.38947 -0.38375 -0.37184 -0.36896 -0.36682 -0.35652 -0.35246 -0.33088 -0.32690 -0.32493 -0.30834 -0.30562 -0.28968 -0.28707 -0.27723 -0.26769 -0.25219 -0.24165 -0.23514 -0.22172 -0.21479 -0.18348 -0.08936 -0.05978 -0.04848 -0.02511 0.00354 0.02261 0.05731 0.07973 0.08795 0.09881 0.10152 0.10541 0.10884 0.11408 0.11824 0.12458 0.13185 0.13788 0.14875 0.15260 0.16869 0.17046 0.17327 0.18049 0.19375 0.20068 0.20788 0.21811 0.22268 0.22514 0.23094 0.24407 0.25106 0.25603 0.26347 0.26755 0.27819 0.28363 0.28665 0.29702 0.30442 0.30782 0.31390 0.31918 0.32241 0.32737 0.33101 0.33939 0.34806 0.35222 0.35832 0.36450 0.36861 0.37104 0.37244 0.37867 0.38051 0.38945 0.39437 0.39825 0.40405 0.41875 0.42438 0.43132 0.44076 0.44930 0.45488 0.46102 0.46371 0.47924 0.48883 0.50430 0.51701 0.52130 0.52515 0.54085 0.54577 0.55377 0.55750 0.57676 0.58118 0.60109 0.62436 0.62629 0.64014 0.64670 0.66333 0.66508 0.67318 0.68093 0.68889 0.70803 0.71263 0.71948 0.72806 0.74131 0.79107 0.81742 0.82701 0.84894 0.86643 0.88200 0.89317 0.91930 0.93481 0.94669 0.95912 0.97783 0.97936 0.98676 0.99900 1.00228 1.00618 1.02557 1.03499 1.06848 1.10492 1.11855 1.12282 1.14572 1.16857 1.18530 1.19207 1.21447 1.21957 1.24094 1.24400 1.27936 1.28710 1.38584 1.41919 1.42048 1.45194 1.48575 1.56133 1.79057 22.23881 22.48293 22.51425 22.53355 22.55587 22.60393 22.61896 22.62612 22.63694 22.66141 22.69704 22.69880 22.72319 22.75960 22.77006 22.79397 22.80862 22.84596 41.45722 41.52521 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 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 -0.434989 -0.441369 -0.120507 -0.233375 0.269044 -0.367360 0.378986 0.098382 0.001515 0.477072 0.520328 -0.706455 -0.427253 0.490817 -0.475983 -0.476812 -0.477313 -0.490503 -0.464599 -0.234129 0.243761 0.225064 0.262955 0.248072 0.239724 0.239742 0.234062 0.247149 0.349224 0.357516 0.241737 0.225497 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 O O C C C C C C C C C C C C C C C C C C -0.085764 -0.083853 -0.120507 0.010386 0.269044 -0.142296 0.378986 0.098382 0.001515 0.477072 0.520328 -0.443500 -0.179181 0.490817 -0.236258 -0.237069 -0.243251 -0.243355 -0.222862 -0.008632 0.00000 -9.84748460e-02 4.17819145e-01 -3.71835346e-01 3.06348281e+02 2.88505974e+01 2.47613408e+02 -1.02443912e+01 1.79406842e+00 8.91200966e+01 -6.3655 -5.1010 -0.0010 -0.0007 -0.0004 2.9638 46.6803 81.2675 110.0556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6768 81.2640 110.0519 125.0326 165.5712 202.4705 223.7628 250.7968 279.1590 290.8730 352.8111 361.1865 398.1835 414.7494 453.3624 462.8122 500.2520 509.9807 513.8931 536.1085 541.6929 553.7527 565.3029 616.5296 622.4744 659.6159 685.6027 706.2795 740.5880 761.3116 773.9496 778.5873 793.0840 826.0366 848.4712 856.1022 865.6623 890.7474 900.5124 927.5290 943.5998 960.1642 977.1708 981.5894 989.8401 1002.5066 1046.8345 1055.8498 1096.1262 1124.8284 1151.7414 1168.3412 1182.4412 1185.1991 1198.7231 1214.7107 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