Gaussian 09 GINC-KIMIK2034 CBGUSER 000237451 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,9,10,6,13,14,15,16,12,7,11,17,5,8,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:38OOOOCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s1s2;s6;s9;s8;s3s10;s11;s11;s13;s14;s4s15s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19393.inp" -scrdir="/scratch/" chk=000237451.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 5 8 7 8 12 35 17 18 6 7 19 9 20 21 22 23 11 24 10 25 26 12 27 28 13 14 29 30 15 31 16 32 17 33 17 34 36 37 38 1.4547 1.4384 1.4491 1.4411 1.4356 0.9755 1.3759 1.448 1.5294 1.5462 1.1103 1.5334 1.1065 1.111 1.1012 1.1012 1.5073 1.1074 1.5313 1.1076 1.1106 1.5309 1.1089 1.1068 1.4064 1.398 1.104 1.1068 1.3884 1.0935 1.3984 1.0929 1.4121 1.0873 1.4007 1.0835 1.0934 1.0982 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 7 12 17 1 1 1 6 6 7 5 5 5 9 9 20 2 2 2 5 5 22 1 1 1 2 2 11 6 6 6 10 10 25 9 9 9 12 12 27 8 8 13 3 3 3 10 10 29 11 11 15 11 11 16 13 13 17 14 14 17 4 4 15 4 4 4 36 36 37 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 8 35 18 6 7 19 7 19 19 9 20 21 20 21 21 5 22 23 22 23 23 2 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 13 14 14 10 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 36 37 38 37 38 38 109.0817 108.4886 110.7188 118.0241 109.8312 104.01 103.074 113.3887 112.4602 113.1528 111.083 110.0413 109.3394 110.3284 109.7396 106.1854 105.3225 104.4814 107.362 114.0332 114.1908 110.5987 104.7952 111.9394 106.6716 111.7755 106.5685 114.4462 111.3979 110.0414 108.9994 110.0393 110.3268 105.8841 111.1468 110.5155 110.2407 109.1752 110.166 105.4406 119.8626 119.964 120.1567 110.6144 108.9811 102.4167 112.3753 112.4327 109.5322 120.381 119.1751 120.443 120.6475 119.4024 119.9484 118.5687 121.8917 119.5393 118.2956 119.9907 121.7133 112.5142 125.5365 121.9487 110.3323 101.7461 110.357 110.9994 112.0064 110.9521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 8 8 8 7 7 7 35 35 35 18 18 17 17 17 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 2 2 24 24 6 6 6 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 8 8 14 14 8 8 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 8 8 8 7 7 7 8 8 8 12 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 19 2 11 24 5 22 23 1 11 24 10 29 30 15 16 36 37 38 9 20 21 9 20 21 9 20 21 2 22 23 2 22 23 2 22 23 10 25 26 10 25 26 10 25 26 13 14 13 14 13 14 12 27 28 12 27 28 12 27 28 3 29 30 3 29 30 3 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 4 16 4 16 4 15 4 15 -103.8866 17.7759 136.0681 -28.5839 92.7508 -141.3506 -17.0939 -137.5512 104.9674 28.1443 -93.2981 140.9843 -59.814 64.2061 -179.833 -178.6952 1.5755 -62.9595 179.1753 61.3539 -66.3617 171.1615 54.8988 177.7658 55.289 -60.9737 47.7989 -74.6779 169.0595 -0.3491 113.6092 -117.8831 118.9172 -127.1245 1.3832 -111.4657 2.4927 131.0003 176.2858 -61.3906 54.3135 -61.4037 60.9199 176.6239 55.2603 177.584 -66.712 -145.9495 35.5321 -28.7324 152.7492 92.5268 -85.9916 -179.819 58.7977 -57.3672 57.8562 -63.5271 -179.692 -58.618 179.9986 63.8338 -174.8084 63.142 -60.9905 -52.6441 -174.6936 61.1738 62.6966 -59.353 176.5144 -178.2108 2.1308 0.3047 -179.3537 178.1626 -2.3251 -0.3514 179.1609 0.0452 179.8718 179.6992 -0.4742 0.0445 -179.7143 -179.4652 0.776 179.899 -0.3606 0.0682 179.8086 -179.9794 0.3153 -0.2249 -179.9302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9814 LenP2D= 31503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00301 0.00332 0.00351 0.00360 0.00448 0.01052 0.01122 0.01198 0.01540 0.02000 0.02018 0.02037 0.02082 0.02095 0.02109 0.02125 0.02152 0.02164 0.03411 0.03502 0.03541 0.04017 0.04333 0.04754 0.04809 0.04816 0.04855 0.04923 0.05665 0.05907 0.06369 0.07883 0.08273 0.08343 0.08350 0.08430 0.09555 0.09941 0.10598 0.10770 0.11102 0.11845 0.12021 0.12186 0.12245 0.13982 0.14893 0.15794 0.15955 0.15996 0.16001 0.16002 0.16029 0.16127 0.16598 0.16764 0.20167 0.20864 0.21579 0.21900 0.21985 0.22133 0.22747 0.23101 0.24134 0.24754 0.25410 0.26659 0.28382 0.29244 0.29449 0.29600 0.30244 0.31741 0.32514 0.32545 0.32625 0.32765 0.32854 0.32922 0.32945 0.32964 0.33056 0.33339 0.33504 0.33594 0.33891 0.34167 0.34394 0.34408 0.34463 0.34563 0.35132 0.35535 0.35837 0.37275 0.37478 0.38993 0.40850 0.41747 0.41904 0.44966 0.45264 0.45685 0.48176 0.49628 0.52892 RFO step: Lambda=-4.06527371D-08. 1 2 3 0.00243725 0.00000296 0.00000000 0.00000380 0.00000308 0.00000308 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 A67 A68 A69 A70 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 2.83851 2.78908 2.79499 2.77937 2.78382 1.87223 2.65257 2.76735 2.89932 2.92920 2.09317 2.91779 2.09869 2.09355 2.07885 2.09554 2.88639 2.08678 2.92017 2.09771 2.09323 2.90878 2.09362 2.10045 2.68416 2.66815 2.10190 2.08522 2.65613 2.06985 2.67254 2.06935 2.68060 2.06785 2.67766 2.06778 2.09315 2.07842 2.09295 1.87629 1.81066 1.89673 2.05162 1.92691 1.81289 1.85129 1.99796 1.92871 1.93732 1.97105 1.89224 1.89725 1.91109 1.92067 1.86852 1.81651 1.86481 1.92739 1.98567 1.93836 1.92645 1.84902 1.95357 1.88286 1.95821 1.85020 1.96283 1.96770 1.90738 1.89659 1.90802 1.92431 1.85644 1.96263 1.92377 1.90778 1.89537 1.90891 1.86266 2.08992 2.11691 2.07517 1.96903 1.93392 1.81713 1.92266 1.92987 1.88725 2.10698 2.08100 2.09507 2.11342 2.07296 2.09680 2.09209 2.12134 2.06976 2.08278 2.08575 2.11465 2.01093 2.17635 2.09591 1.94403 1.83492 1.94342 1.91385 1.91199 1.91421 -2.19170 -0.04195 2.00155 -0.36629 1.77323 -2.34154 -0.65848 -2.76461 1.42299 0.64251 -1.49406 2.64030 -1.04037 1.12463 -3.13348 -3.12779 0.01384 -1.07726 3.13435 1.06267 -1.09928 3.06290 1.03744 -3.13724 1.02494 -1.00052 0.94329 -1.17772 3.08001 0.42988 2.45286 -1.64410 2.53234 -1.72787 0.45835 -1.55267 0.47030 2.65653 3.11946 -1.03815 0.98080 -1.05341 1.07216 3.09112 0.99590 3.12147 -1.14276 -2.77288 0.42145 -0.69679 2.49754 1.38724 -1.70161 3.13440 1.01681 -1.02521 1.00919 -1.10840 3.13277 -1.02575 3.13985 1.09783 -3.10844 1.00357 -1.08150 -0.97471 3.13730 1.05223 1.05181 -1.11937 3.07875 -3.09848 0.06051 -0.00836 -3.13256 3.09524 -0.05186 0.00595 -3.14115 0.00792 -3.13435 3.13197 -0.01030 -0.00310 3.14089 -3.13912 0.00487 3.13667 -0.00495 -0.00426 3.13730 -3.13909 0.00254 0.00006 -3.14149 0.00000 -0.00007 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00022 -0.00006 0.00022 0.00006 -0.00001 0.00001 -0.00005 0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00004 0.00008 -0.00004 -0.00009 0.00012 -0.00005 0.00000 0.00005 -0.00003 -0.00010 0.00008 -0.00008 0.00001 0.00002 0.00008 0.00004 0.00004 0.00004 -0.00006 0.00007 -0.00011 -0.00008 0.00029 0.00004 -0.00011 -0.00021 0.00005 0.00002 -0.00004 0.00008 -0.00002 -0.00005 0.00002 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-0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00063 0.00061 0.00065 -0.00062 -0.00065 -0.00073 0.00003 0.00002 -0.00001 0.00035 0.00034 0.00045 -0.00040 -0.00044 -0.00039 -0.00027 -0.00021 0.00002 0.00004 0.00004 -0.00011 0.00002 0.00009 -0.00013 0.00000 0.00007 -0.00012 0.00001 0.00008 -0.00036 -0.00033 -0.00040 -0.00017 -0.00014 -0.00021 -0.00027 -0.00024 -0.00031 0.00061 0.00061 0.00053 0.00046 0.00046 0.00038 0.00037 0.00037 0.00029 -0.00039 -0.00049 -0.00043 -0.00053 -0.00042 -0.00052 -0.00047 -0.00039 -0.00042 -0.00045 -0.00036 -0.00040 -0.00046 -0.00038 -0.00041 0.00016 0.00021 0.00024 0.00014 0.00018 0.00022 0.00010 0.00015 0.00018 -0.00021 -0.00003 -0.00011 0.00007 0.00024 0.00021 0.00015 0.00012 -0.00002 0.00014 -0.00020 -0.00004 -0.00004 -0.00019 -0.00001 -0.00016 0.00018 0.00013 0.00002 -0.00003 -0.00016 -0.00010 0.00000 0.00006 -0.00002 -0.00040 -0.00007 0.00035 0.00006 -0.00001 0.00001 -0.00003 0.00005 0.00010 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00009 0.00008 0.00006 0.00014 0.00004 -0.00013 -0.00008 -0.00003 0.00007 -0.00013 0.00000 0.00007 -0.00003 0.00010 -0.00001 0.00011 0.00003 0.00007 -0.00008 -0.00002 -0.00009 -0.00012 0.00032 0.00011 -0.00014 -0.00012 -0.00007 0.00006 -0.00008 0.00002 -0.00002 0.00002 0.00000 -0.00011 0.00001 0.00008 -0.00002 0.00004 0.00001 -0.00024 0.00024 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00006 0.00002 0.00002 0.00004 -0.00006 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00137 0.00137 0.00141 -0.00119 -0.00125 -0.00104 0.00037 0.00039 0.00044 0.00052 0.00028 0.00054 -0.00155 -0.00150 -0.00146 -0.00044 -0.00039 0.00026 0.00027 0.00030 -0.00048 -0.00036 -0.00039 -0.00057 -0.00045 -0.00048 -0.00058 -0.00045 -0.00048 -0.00100 -0.00094 -0.00114 -0.00084 -0.00078 -0.00098 -0.00090 -0.00084 -0.00104 -0.00022 -0.00026 -0.00030 -0.00032 -0.00037 -0.00040 -0.00029 -0.00034 -0.00037 -0.00241 -0.00247 -0.00244 -0.00250 -0.00274 -0.00280 -0.00160 -0.00151 -0.00157 -0.00152 -0.00143 -0.00149 -0.00151 -0.00142 -0.00148 0.00016 0.00010 0.00011 0.00008 0.00003 0.00003 0.00010 0.00005 0.00005 0.00004 0.00011 0.00010 0.00018 0.00008 0.00028 0.00003 0.00023 -0.00012 -0.00003 -0.00019 -0.00010 -0.00014 -0.00006 -0.00034 -0.00027 0.00006 0.00001 -0.00003 -0.00008 0.00006 0.00012 -0.00002 0.00004 2.83850 2.78868 2.79492 2.77972 2.78388 1.87222 2.65258 2.76732 2.89937 2.92930 2.09315 2.91775 2.09866 2.09357 2.07886 2.09554 2.88633 2.08678 2.92022 2.09773 2.09322 2.90872 2.09362 2.10043 2.68418 2.66811 2.10189 2.08521 2.65610 2.06985 2.67257 2.06937 2.68061 2.06785 2.67765 2.06777 2.09315 2.07842 2.09296 1.87634 1.81057 1.89681 2.05168 1.92705 1.81293 1.85116 1.99787 1.92868 1.93739 1.97093 1.89224 1.89732 1.91106 1.92077 1.86851 1.81662 1.86484 1.92746 1.98559 1.93834 1.92635 1.84890 1.95389 1.88297 1.95807 1.85007 1.96276 1.96777 1.90730 1.89661 1.90800 1.92433 1.85644 1.96252 1.92377 1.90786 1.89535 1.90895 1.86266 2.08968 2.11715 2.07517 1.96902 1.93396 1.81713 1.92268 1.92981 1.88727 2.10699 2.08105 2.09501 2.11341 2.07290 2.09686 2.09207 2.12134 2.06977 2.08276 2.08576 2.11466 2.01087 2.17639 2.09593 1.94404 1.83492 1.94343 1.91383 1.91201 1.91418 -2.19033 -0.04057 2.00296 -0.36749 1.77198 -2.34259 -0.65811 -2.76422 1.42343 0.64303 -1.49378 2.64084 -1.04191 1.12314 -3.13494 -3.12823 0.01345 -1.07700 3.13462 1.06296 -1.09976 3.06254 1.03705 -3.13782 1.02449 -1.00100 0.94271 -1.17817 3.07953 0.42889 2.45192 -1.64524 2.53149 -1.72865 0.45737 -1.55357 0.46947 2.65549 3.11925 -1.03842 0.98051 -1.05373 1.07179 3.09072 0.99560 3.12113 -1.14314 -2.77529 0.41898 -0.69923 2.49504 1.38450 -1.70441 3.13280 1.01531 -1.02677 1.00767 -1.10982 3.13128 -1.02727 3.13843 1.09635 -3.10828 1.00367 -1.08139 -0.97462 3.13732 1.05227 1.05192 -1.11932 3.07880 -3.09844 0.06062 -0.00826 -3.13238 3.09532 -0.05157 0.00597 -3.14092 0.00780 -3.13438 3.13178 -0.01040 -0.00324 3.14083 -3.13946 0.00461 3.13673 -0.00494 -0.00429 3.13722 -3.13903 0.00266 0.00005 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.009229 0.002437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545771e-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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 5 8 7 8 12 35 17 18 6 7 19 9 20 21 22 23 11 24 10 25 26 12 27 28 13 14 29 30 15 31 16 32 17 33 17 34 36 37 38 1.5021 1.4759 1.479 1.4708 1.4731 0.9907 1.4037 1.4644 1.5343 1.5501 1.1077 1.544 1.1106 1.1079 1.1001 1.1089 1.5274 1.1043 1.5453 1.1101 1.1077 1.5393 1.1079 1.1115 1.4204 1.4119 1.1123 1.1034 1.4056 1.0953 1.4142 1.0951 1.4185 1.0943 1.417 1.0942 1.1076 1.0999 1.1075 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 7 12 17 1 1 1 6 6 7 5 5 5 9 9 20 2 2 2 5 5 22 1 1 1 2 2 11 6 6 6 10 10 25 9 9 9 12 12 27 8 8 13 3 3 3 10 10 29 11 11 15 11 11 16 13 13 17 14 14 17 4 4 15 4 4 4 36 36 37 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 8 35 18 6 7 19 7 19 19 9 20 21 20 21 21 5 22 23 22 23 23 2 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 13 14 14 10 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 36 37 38 37 38 38 107.5033 103.7433 108.6748 117.5489 110.4037 103.8709 106.071 114.4744 110.507 111.0004 112.933 108.4173 108.7045 109.4977 110.0462 107.0583 104.0786 106.8459 110.4314 113.7708 111.0596 110.3774 105.9412 111.9313 107.8802 112.1972 106.0085 112.462 112.7412 109.2849 108.6669 109.3217 110.255 106.3661 112.4505 110.2237 109.3075 108.5965 109.3724 106.7223 119.7438 121.2902 118.8985 112.8172 110.8054 104.1141 110.1602 110.5733 108.1315 120.7208 119.2328 120.0389 121.09 118.7717 120.1375 119.8681 121.5436 118.5883 119.3343 119.5048 121.1608 115.218 124.6955 120.0865 111.385 105.1331 111.3495 109.6554 109.549 109.6759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 8 8 8 7 7 7 35 35 35 18 18 17 17 17 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 2 2 24 24 6 6 6 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 8 8 14 14 8 8 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 8 8 8 7 7 7 8 8 8 12 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 19 2 11 24 5 22 23 1 11 24 10 29 30 15 16 36 37 38 9 20 21 9 20 21 9 20 21 2 22 23 2 22 23 2 22 23 10 25 26 10 25 26 10 25 26 13 14 13 14 13 14 12 27 28 12 27 28 12 27 28 3 29 30 3 29 30 3 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 4 16 4 16 4 15 4 -125.5751 -2.4033 114.6804 -20.9871 101.5988 -134.1604 -37.728 -158.4005 81.5311 36.8131 -85.6035 151.2783 -59.6086 64.4366 -179.5353 -179.2091 0.793 -61.7222 179.585 60.8864 -62.9844 175.4911 59.4407 -179.7507 58.7248 -57.3256 54.0464 -67.4782 176.4715 24.6306 140.5385 -94.2 145.0922 -98.9999 26.2616 -88.9616 26.9463 152.2078 178.732 -59.4819 56.1959 -60.3558 61.4304 177.1082 57.0606 178.8468 -65.4754 -158.8745 24.1472 -39.9233 143.0984 79.4833 -97.4951 179.5877 58.259 -58.7401 57.8223 -63.5064 179.4945 -58.7713 179.9 62.9009 -178.1003 57.5001 -61.9652 -55.8466 179.7538 60.2885 60.2643 -64.1352 176.3995 -177.5299 3.467 -0.4792 -179.4824 177.344 -2.9713 0.3407 -179.9746 0.4537 -179.5852 179.4489 -0.59 -0.1776 179.9597 -179.8581 0.2793 179.7181 -0.2839 -0.2441 179.7539 -179.8567 0.1455 0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 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2.352429 0.000000 6.762026 8.676659 0.000000 6.509172 6.457771 10.046558 0.000000 1.502077 2.388649 6.410889 7.168305 0.000000 2.493405 3.711220 5.081306 7.162311 1.534253 0.000000 2.403185 1.479044 7.674680 6.779360 1.550065 2.593674 0.000000 1.475917 1.470780 8.080145 5.763486 2.401688 3.543856 2.320424 0.000000 3.042804 4.877599 3.879866 7.963161 2.565948 1.544030 3.967647 4.409340 0.000000 4.447181 6.201052 2.509605 8.336232 3.944289 2.572282 5.165773 5.723719 1.545289 0.000000 2.489032 2.488696 8.199926 4.237979 3.334168 3.987727 3.083634 1.527412 4.905541 5.939876 0.000000 5.419021 7.414810 1.473135 9.395330 5.129872 3.944088 6.497142 6.795966 2.563971 1.539260 7.072422 0.000000 3.780531 2.927633 9.410476 3.684232 4.392879 5.070431 3.674641 2.550141 6.167461 7.131113 1.420397 8.351760 0.000000 2.867527 3.724250 7.407459 3.762825 3.805625 3.991182 3.982826 2.562551 4.601176 5.384088 1.411924 6.390605 2.439140 0.000000 4.925479 4.298502 9.862598 2.383106 5.534181 5.944911 4.864745 3.848219 6.991659 7.740341 2.456206 8.947400 1.405566 2.820917 0.000000 4.270057 4.888980 7.965075 2.498474 5.087337 5.058686 5.112741 3.865987 5.656794 6.163608 2.460867 7.144273 2.828834 1.414247 2.456655 0.000000 5.123583 5.115942 9.204975 1.403682 5.826976 5.942498 5.479192 4.364130 6.774396 7.314745 2.837638 8.409633 2.444103 2.443628 1.418510 1.416955 0.000000 7.151549 7.498887 9.754240 1.464421 7.850023 7.622986 7.694295 6.644992 8.202900 8.359118 5.143668 9.260458 4.895278 4.303811 3.725050 2.890667 2.452813 0.000000 2.098644 2.897418 6.582896 8.232988 1.107657 2.184382 2.204591 3.072386 2.781412 4.238830 4.260526 5.238120 5.308418 4.779756 6.527510 6.112180 6.873397 8.915649 0.000000 3.442710 4.183305 5.219099 7.819272 2.159621 1.110577 2.818571 4.350391 2.182219 2.821636 4.808231 4.246334 5.721009 4.925777 6.575848 5.901199 6.658087 8.316123 2.552726 0.000000 2.721116 3.813949 5.219284 6.180435 2.161355 1.107860 2.811144 3.491897 2.187253 2.803100 3.489257 4.241732 4.491708 3.290747 5.167632 4.167716 5.032011 6.594809 3.088360 1.783978 0.000000 3.308539 2.083458 8.197789 7.724229 2.233280 3.211777 1.100082 3.249239 4.549573 5.719380 4.116205 7.041271 4.541269 5.077920 5.735884 6.181702 6.461109 8.691241 2.437419 3.098558 3.618918 0.000000 2.957758 2.135964 7.601616 6.066295 2.206288 2.665880 1.108910 2.755427 4.174143 5.121531 2.943367 6.563428 3.334568 3.706593 4.303694 4.609083 4.859460 6.975226 3.087867 2.802597 2.478714 1.813670 0.000000 2.097276 2.068440 8.788726 6.236089 3.223718 4.469387 3.223098 1.104279 5.137049 6.519697 2.200292 7.446668 3.024355 3.164645 4.303918 4.412697 4.868276 7.126600 3.631516 5.303051 4.510835 3.991867 3.791851 0.000000 3.429480 5.162219 4.154063 8.956727 2.807702 2.179083 4.259597 4.847720 1.110063 2.180663 5.611349 2.790320 6.873642 5.476604 7.823141 6.629273 7.719550 9.254379 2.566308 2.519743 3.099577 4.631906 4.684214 5.454712 0.000000 2.653298 4.831094 4.193119 7.576774 2.771252 2.169290 4.228151 4.054778 1.107688 2.190906 4.510290 2.811409 5.872961 4.058526 6.676400 5.149548 6.372257 7.760334 3.051500 3.088876 2.543314 4.968257 4.485862 4.640247 1.775430 0.000000 5.062325 6.521360 2.723225 8.894390 4.253534 2.815547 5.308056 6.275984 2.190662 1.107897 6.528890 2.164354 7.616817 6.108395 8.236260 6.862461 7.899918 8.975232 4.475034 2.610468 3.130937 5.687821 5.210892 7.140757 2.544815 3.108947 0.000000 4.568920 6.263253 2.770817 7.501562 4.228799 2.806478 5.284697 5.684143 2.181556 1.111511 5.609098 2.177111 6.727460 4.873600 7.155834 5.442773 6.587935 7.422470 4.769055 3.165011 2.579815 5.968004 5.036012 6.537370 3.097445 2.541662 1.780883 0.000000 5.226507 7.404928 2.138056 9.094672 5.252197 4.244538 6.679871 6.591068 2.800221 2.187832 6.826618 1.112277 8.161143 6.033112 8.728673 6.772054 8.113545 8.893256 5.398768 4.791508 4.455868 7.338173 6.788720 7.130716 3.115619 2.590030 3.092791 2.546471 0.000000 5.701868 7.653996 2.044630 10.280214 5.301814 4.267196 6.719697 7.142244 2.838312 2.186468 7.626071 1.103450 8.929269 7.090899 9.649025 7.972776 9.222449 10.228116 5.178066 4.449882 4.804377 7.131750 6.931470 7.729046 2.612160 3.192193 2.508873 3.098276 1.794062 0.000000 4.124239 2.623937 10.119774 4.554172 4.577727 5.471780 3.581133 2.739096 6.674887 7.745317 2.176420 9.008163 1.095316 3.429510 2.171792 3.924094 3.438316 5.859724 5.368519 6.006570 5.045764 4.243786 3.378263 3.072089 7.258767 6.463980 8.147175 7.448682 8.877575 9.493512 0.000000 2.493541 4.033516 6.533878 4.669181 3.523048 3.551120 4.125276 2.754648 3.826429 4.607994 2.163573 5.466055 3.427497 1.095055 3.915911 2.180448 3.439266 4.971100 4.398546 4.592877 2.984498 5.213290 4.010504 3.305952 4.699177 3.131734 5.449449 4.167634 5.022947 6.155841 4.327442 0.000000 5.906759 4.973235 10.859649 2.558920 6.428007 6.873220 5.580467 4.735431 7.999005 8.729114 3.456559 9.976951 2.186842 3.914944 1.094260 3.437736 2.166816 4.020283 7.399427 7.415420 6.097856 6.336895 4.977952 5.125450 8.815119 7.733920 9.163947 8.129954 9.792010 10.678595 2.526394 5.009980 0.000000 4.890926 5.834227 7.604133 2.790657 5.708466 5.450552 5.935214 4.734212 5.812748 6.094676 3.444736 6.920501 3.922952 2.172946 3.455549 1.094224 2.193089 2.588909 6.710618 6.308562 4.525961 7.014642 5.421420 5.258670 6.838130 5.249530 6.855598 5.267032 6.475029 7.833713 5.018182 2.502960 4.348428 0.000000 6.834685 8.721203 0.990742 9.444353 6.570257 5.185117 7.749140 8.058896 4.131176 2.691777 7.992942 2.021471 9.146811 7.086097 9.465694 7.482678 8.704610 9.053771 6.898410 5.385808 5.110087 8.357447 7.552564 8.805168 4.633410 4.355498 2.997723 2.534353 2.428159 2.876840 9.925702 6.263073 10.442603 7.029377 0.000000 6.972800 7.483963 8.900325 2.134087 7.530838 7.101022 7.468273 6.656863 7.628793 7.617818 5.203021 8.515394 5.135310 4.233500 4.102111 2.878612 2.781063 1.107648 8.607523 7.734927 6.033482 8.457449 6.688997 7.269527 8.713533 7.268533 8.186288 6.624495 8.216187 9.518066 6.138137 4.767630 4.525341 2.379490 8.159115 0.000000 8.211307 8.424288 10.686787 2.048208 8.875731 8.641290 8.633724 7.640339 9.256807 9.360556 6.122449 10.264407 5.716335 5.369810 4.430939 3.963051 3.329011 1.099850 9.951258 9.285487 7.594559 9.596592 7.868003 8.104542 10.315946 8.842430 9.936384 8.394324 9.915072 11.250829 6.602275 6.067265 4.484868 3.682823 9.946137 1.804466 0.000000 7.076578 7.650632 9.705592 2.133568 7.949761 7.778193 7.949589 6.627063 8.198233 8.402407 5.191238 9.166364 5.119648 4.226349 4.089827 2.876846 2.774559 1.107543 8.967126 8.579630 6.810875 8.994952 7.352533 6.980362 9.225768 7.620748 9.129811 7.500103 8.674169 10.124901 6.123662 4.764196 4.513776 2.387841 9.022504 1.809564 1.804608 0.000000 0.4687675 0.1966446 0.1466802 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= 214 215 216 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 11026 NPrTT= 55716 LenC2= 9527 LenP2D= 30345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.93D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.939415635536 -845.032568665783 -0.093153030247 -845.231927623358 -0.199358957575 -845.239546327515 -0.007618704157 -845.244900465987 -0.005354138472 -845.245620684158 -0.000720218171 -845.245669468437 -0.000048784279 -845.245672793467 -0.000003325030 -845.245925330112 -0.000252536645 -845.245925521898 -0.000000191786 -845.245925592565 -0.000000070667 -845.245925752864 -0.000000160299 -845.245925756389 -0.000000003525 -845.245925756599 -0.000000000209 -845.245925756616 -0.000000000017 -845.245925756610 0.000000000005 -845.245925757 16 8.420094612536e+02 -4.663796776761e+03 1.631787997550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57441495e-01 6.19904493e-01 1.70803498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007699501 0.008128958 -0.027284157 -0.019888764 -0.019312258 -0.005595291 0.018631346 0.018268903 0.011742328 -0.009254821 0.005421642 0.006363001 0.007522184 -0.001662709 0.008725402 0.002033595 -0.000163472 0.001422565 0.000791822 -0.009632717 0.005522730 -0.003495859 -0.002708893 -0.005398242 -0.004140636 0.000536058 -0.000433161 0.004963456 -0.003589100 -0.003533866 0.001186647 -0.004728105 -0.003282624 0.002582450 -0.002840906 0.002503735 -0.002701585 -0.011310052 0.001648034 0.005822770 0.001365884 -0.006958144 0.001781034 0.000800582 -0.001199597 0.000532565 0.003830913 -0.000792380 -0.008130582 -0.007058670 0.007696505 -0.010879581 -0.001604750 0.008456373 0.000315959 0.001061668 0.008156131 0.002567018 -0.001439259 0.001024498 0.001461222 -0.002852662 -0.001113425 0.004839814 0.000929541 0.004417113 0.006362377 0.003398120 0.005306974 -0.002459412 0.003153058 0.001179518 0.001454652 -0.000515769 0.001044791 -0.000094655 -0.000261189 0.001766506 0.002317891 0.000065687 -0.001526126 -0.002675090 0.001740765 -0.002087952 -0.002982387 -0.005728908 -0.006546444 -0.004829214 -0.004591019 -0.002840315 0.000400596 -0.001026992 -0.000290684 0.001236553 -0.000393473 -0.001109100 -0.003256075 0.001230140 0.002588012 0.001270538 0.006842883 -0.001740279 -0.010614908 0.006014926 0.002112805 0.007324047 0.006197758 0.000321552 0.001551058 0.007805178 -0.002312733 0.000754473 0.004628238 -0.007954053 0.027284157 0.006326051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.259082026045 -845.259378278060 -0.000296252016 -845.259373119447 0.000005158613 -845.259381378037 -0.000008258589 -845.259347183850 0.000034194187 -845.259347209178 -0.000000025329 -845.259347483005 -0.000000273827 -845.259347570702 -0.000000087696 -845.259347579316 -0.000000008615 -845.259347579579 -0.000000000263 -845.259347579649 -0.000000000070 -845.259347579630 0.000000000019 -845.259347580 12 8.411403186930e+02 -4.572496927907e+03 1.586684674473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 -18.795380 -18.775727 -18.767740 -18.754708 -9.997994 -9.967352 -9.958680 -9.954329 -9.951541 -9.940189 -9.909826 -9.909162 -9.908856 -9.907813 -9.904928 -9.903907 -9.898626 -9.897660 -0.985005 -0.970838 -0.919834 -0.897175 -0.779807 -0.740057 -0.710169 -0.688826 -0.680311 -0.650962 -0.635404 -0.587168 -0.575559 -0.556349 -0.537814 -0.528656 -0.519105 -0.483806 -0.465663 -0.447656 -0.444272 -0.439361 -0.423917 -0.418026 -0.415846 -0.401805 -0.393774 -0.389104 -0.379293 -0.372281 -0.368886 -0.359459 -0.354537 -0.344918 -0.338791 -0.336633 -0.318838 -0.314899 -0.304381 -0.297063 -0.288277 -0.283386 -0.276215 -0.275520 -0.265843 -0.230991 -0.222177 -0.214733 -0.211063 -0.195114 -0.041284 -0.033505 0.038862 0.040795 0.045397 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85930 0.94740 0.92060 0.98345 1.27891 1.13515 0.21658 0.45955 0.35815 1.13246 0.85927 0.95361 0.90767 1.20296 1.12637 1.06487 0.41179 0.33781 0.24950 1.13238 0.85947 0.94878 0.90540 1.12495 1.05132 1.25385 0.39797 0.29215 0.47115 1.13233 0.85936 0.94552 0.90152 1.16881 0.97762 1.28233 0.38130 0.15599 0.46122 1.17450 0.81399 0.74726 0.54830 0.87952 0.89146 0.75983 0.09888 0.07693 0.06093 1.17429 0.81417 0.72640 0.62768 0.90221 0.87738 0.88527 0.13585 0.10771 0.15548 1.17441 0.81409 0.74563 0.63138 0.80376 0.94271 0.84444 0.09677 0.20191 0.11278 1.17459 0.81384 0.76029 0.59266 0.77577 0.79592 0.90375 0.04509 0.11602 0.16487 1.17428 0.81426 0.72243 0.62150 0.88991 0.87592 0.89401 0.12068 0.09639 0.14737 1.17430 0.81422 0.72609 0.61048 0.89098 0.87791 0.89068 0.11307 0.13899 0.16035 1.17435 0.81399 0.75383 0.40036 0.88478 0.90513 0.81353 -0.08191 -0.16300 0.15020 1.17443 0.81423 0.74281 0.60821 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C C C C C H H H H H H H H H H H H H H H H H H H H -0.291524 -0.246315 -0.437426 -0.266010 -0.051598 -0.406422 -0.367884 -0.142797 -0.356745 -0.397068 0.348744 -0.330025 -0.344180 -0.384740 -0.346829 -0.342330 0.322531 -0.537795 0.222590 0.204589 0.215837 0.234589 0.211836 0.249352 0.188864 0.222773 0.214382 0.186739 0.185445 0.216801 0.260127 0.257961 0.251193 0.239433 0.328743 0.219229 0.245993 0.221936 0.00000 -4.30651047e-01 7.06972259e-01 4.14208469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0946 1.7969 1.0528 2.3528 -129.0345 -98.9849 -109.6160 -17.9197 0.1291 -3.9215 -16.4894 13.5602 2.9291 -17.9197 0.1291 -3.9215 -211.7820 68.7361 -7.3503 -68.5935 -78.9782 -21.8847 -15.5602 -4.2295 13.0229 -11.9688 -7751.2220 -2407.3556 -423.1411 -809.9347 -229.9046 -276.1931 -98.0939 -32.3034 -105.5193 -1535.1355 -1174.9062 -466.0340 -94.6402 -8.0648 -11.9479 0 -845.2593476 4.946E-9 1.589E-5 -12.2594415,10.0816986,2.1777429,-13.3228637,0.0959784,-2.915574 C01[X(C14H20O4)] -0.430651 0.7069723 0.4142085 @ -0.000063083 -0.000062762 -0.000010336 0.000005281 -0.000043939 0.000041215 -0.000006410 -0.000002813 0.000012229 0.000006698 0.000001958 -0.000005602 0.000017174 0.000013612 0.000001627 -0.000001391 -0.000000615 0.000001925 -0.000016560 -0.000004258 -0.000007832 0.000057085 0.000093013 -0.000025644 -0.000001592 -0.000008770 -0.000004101 0.000003354 0.000006908 -0.000000813 0.000018998 0.000015614 -0.000008697 -0.000003589 -0.000010685 -0.000012725 -0.000007717 -0.000000809 0.000004884 -0.000002615 -0.000008946 0.000014512 -0.000001813 -0.000008535 0.000003126 -0.000005124 0.000004440 0.000005620 0.000001518 0.000013460 -0.000002391 0.000005347 0.000001355 0.000005479 0.000000723 0.000004130 -0.000001790 -0.000001931 -0.000000274 -0.000002647 -0.000003851 0.000006802 0.000002814 0.000000222 0.000002121 0.000005271 0.000003800 0.000003272 0.000005319 -0.000014882 -0.000005431 0.000007666 -0.000001607 -0.000004942 -0.000004101 -0.000003834 -0.000006087 -0.000001235 0.000001574 0.000000434 -0.000000071 0.000007661 0.000001006 -0.000007595 -0.000003023 -0.000006880 -0.000004169 -0.000003830 -0.000007742 -0.000007020 -0.000001553 0.000002653 0.000007934 0.000001755 -0.000003429 -0.000004055 -0.000000488 0.000005047 0.000004660 0.000000507 -0.000000430 0.000002250 0.000010556 0.000003860 -0.000016720 0.000001084 0.000001676 -0.000000036 0.000002122 0.000004292 0.000001429 -0.000000565 0.000001694 -0.000000378 232.1473999999999 AuxInfo=1/0/N:18,9,10,6,13,14,15,16,12,7,11,17,5,8,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:38OOOOCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s1s2;s6;s9;s8;s3s10;s11;s11;s13;s14;s4s15s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000237451 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,9,10,6,13,14,15,16,12,7,11,17,5,8,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:38OOOOCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s1s2;s6;s9;s8;s3s10;s11;s11;s13;s14;s4s15s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20209.inp" -scrdir="/scratch/" chk=000237451-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 000237451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000058 0.098364 0.028012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.640926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.4125633820 220 512 220 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,9,10,6,13,14,15,16,12,7,11,17,5,8,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:38OOOOCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s1s2;s6;s9;s8;s3s10;s11;s11;s13;s14;s4s15s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352430 0.000000 6.762026 8.676659 0.000000 6.509172 6.457771 10.046558 0.000000 1.502077 2.388649 6.410889 7.168304 0.000000 2.493405 3.711220 5.081306 7.162312 1.534253 0.000000 2.403185 1.479044 7.674680 6.779360 1.550064 2.593674 0.000000 1.475917 1.470781 8.080145 5.763486 2.401688 3.543857 2.320425 0.000000 3.042804 4.877599 3.879866 7.963161 2.565948 1.544030 3.967647 4.409340 0.000000 4.447181 6.201052 2.509605 8.336233 3.944289 2.572282 5.165773 5.723719 1.545290 0.000000 2.489032 2.488696 8.199926 4.237979 3.334168 3.987728 3.083635 1.527412 4.905542 5.939877 0.000000 5.419021 7.414811 1.473135 9.395331 5.129873 3.944088 6.497142 6.795966 2.563972 1.539260 7.072423 0.000000 3.780531 2.927633 9.410476 3.684232 4.392878 5.070431 3.674641 2.550140 6.167460 7.131113 1.420396 8.351760 0.000000 2.867528 3.724250 7.407459 3.762825 3.805625 3.991183 3.982826 2.562551 4.601176 5.384088 1.411924 6.390606 2.439139 0.000000 4.925479 4.298502 9.862598 2.383106 5.534180 5.944911 4.864745 3.848219 6.991659 7.740341 2.456205 8.947400 1.405566 2.820917 0.000000 4.270057 4.888980 7.965075 2.498474 5.087337 5.058686 5.112741 3.865987 5.656794 6.163608 2.460867 7.144273 2.828833 1.414246 2.456655 0.000000 5.123583 5.115943 9.204976 1.403682 5.826976 5.942498 5.479192 4.364130 6.774396 7.314746 2.837638 8.409634 2.444103 2.443628 1.418510 1.416955 0.000000 7.151549 7.498888 9.754240 1.464422 7.850023 7.622986 7.694295 6.644992 8.202900 8.359119 5.143669 9.260458 4.895279 4.303811 3.725050 2.890667 2.452813 0.000000 2.098644 2.897418 6.582896 8.232988 1.107657 2.184382 2.204591 3.072386 2.781411 4.238830 4.260526 5.238120 5.308417 4.779755 6.527510 6.112180 6.873397 8.915649 0.000000 3.442710 4.183305 5.219099 7.819272 2.159620 1.110576 2.818570 4.350391 2.182219 2.821635 4.808231 4.246334 5.721008 4.925777 6.575847 5.901199 6.658087 8.316123 2.552725 0.000000 2.721116 3.813949 5.219284 6.180435 2.161356 1.107861 2.811144 3.491897 2.187253 2.803100 3.489258 4.241732 4.491708 3.290747 5.167632 4.167716 5.032011 6.594809 3.088360 1.783978 0.000000 3.308539 2.083458 8.197789 7.724229 2.233280 3.211777 1.100081 3.249240 4.549574 5.719380 4.116206 7.041272 4.541269 5.077920 5.735884 6.181702 6.461109 8.691241 2.437419 3.098558 3.618918 0.000000 2.957758 2.135963 7.601617 6.066295 2.206287 2.665880 1.108910 2.755427 4.174143 5.121531 2.943368 6.563429 3.334568 3.706593 4.303694 4.609083 4.859460 6.975226 3.087866 2.802597 2.478714 1.813669 0.000000 2.097275 2.068440 8.788726 6.236089 3.223717 4.469387 3.223098 1.104278 5.137049 6.519696 2.200292 7.446668 3.024355 3.164645 4.303918 4.412697 4.868276 7.126601 3.631516 5.303051 4.510835 3.991867 3.791850 0.000000 3.429480 5.162219 4.154063 8.956727 2.807702 2.179083 4.259597 4.847720 1.110062 2.180662 5.611350 2.790320 6.873642 5.476604 7.823141 6.629272 7.719550 9.254379 2.566308 2.519742 3.099577 4.631907 4.684214 5.454712 0.000000 2.653298 4.831094 4.193119 7.576775 2.771252 2.169290 4.228151 4.054778 1.107687 2.190906 4.510290 2.811409 5.872960 4.058526 6.676400 5.149548 6.372258 7.760334 3.051499 3.088876 2.543314 4.968257 4.485861 4.640246 1.775430 0.000000 5.062325 6.521361 2.723225 8.894390 4.253534 2.815547 5.308056 6.275985 2.190662 1.107897 6.528891 2.164354 7.616817 6.108395 8.236260 6.862461 7.899919 8.975233 4.475033 2.610468 3.130937 5.687822 5.210893 7.140757 2.544815 3.108947 0.000000 4.568920 6.263253 2.770818 7.501561 4.228800 2.806479 5.284697 5.684144 2.181557 1.111512 5.609099 2.177112 6.727460 4.873601 7.155833 5.442772 6.587935 7.422470 4.769055 3.165011 2.579815 5.968004 5.036012 6.537369 3.097446 2.541663 1.780884 0.000000 5.226507 7.404929 2.138056 9.094673 5.252198 4.244539 6.679872 6.591068 2.800222 2.187832 6.826619 1.112278 8.161143 6.033113 8.728674 6.772054 8.113545 8.893257 5.398768 4.791508 4.455869 7.338174 6.788721 7.130717 3.115620 2.590031 3.092791 2.546472 0.000000 5.701868 7.653997 2.044630 10.280215 5.301814 4.267196 6.719697 7.142244 2.838312 2.186468 7.626071 1.103450 8.929269 7.090900 9.649025 7.972776 9.222449 10.228117 5.178066 4.449882 4.804378 7.131750 6.931470 7.729046 2.612160 3.192193 2.508873 3.098277 1.794062 0.000000 4.124239 2.623938 10.119774 4.554171 4.577727 5.471780 3.581134 2.739096 6.674887 7.745317 2.176420 9.008164 1.095316 3.429509 2.171791 3.924093 3.438315 5.859724 5.368520 6.006570 5.045764 4.243787 3.378263 3.072089 7.258768 6.463980 8.147176 7.448682 8.877576 9.493512 0.000000 2.493541 4.033517 6.533877 4.669182 3.523048 3.551121 4.125276 2.754649 3.826429 4.607994 2.163574 5.466055 3.427497 1.095056 3.915911 2.180448 3.439267 4.971100 4.398546 4.592876 2.984498 5.213291 4.010505 3.305952 4.699177 3.131734 5.449449 4.167633 5.022947 6.155841 4.327442 0.000000 5.906759 4.973235 10.859650 2.558920 6.428007 6.873221 5.580468 4.735431 7.999005 8.729115 3.456559 9.976952 2.186843 3.914944 1.094261 3.437736 2.166816 4.020283 7.399427 7.415420 6.097857 6.336896 4.977953 5.125450 8.815120 7.733920 9.163948 8.129954 9.792011 10.678596 2.526393 5.009981 0.000000 4.890926 5.834227 7.604133 2.790658 5.708466 5.450552 5.935215 4.734212 5.812748 6.094677 3.444737 6.920501 3.922952 2.172947 3.455550 1.094224 2.193089 2.588909 6.710618 6.308562 4.525961 7.014643 5.421420 5.258670 6.838130 5.249530 6.855599 5.267031 6.475030 7.833713 5.018183 2.502960 4.348429 0.000000 6.834685 8.721203 0.990743 9.444353 6.570258 5.185118 7.749140 8.058896 4.131177 2.691777 7.992942 2.021471 9.146810 7.086097 9.465694 7.482677 8.704610 9.053771 6.898410 5.385808 5.110086 8.357447 7.552564 8.805168 4.633410 4.355498 2.997723 2.534353 2.428159 2.876841 9.925702 6.263072 10.442604 7.029377 0.000000 6.972800 7.483964 8.900325 2.134088 7.530838 7.101022 7.468273 6.656863 7.628793 7.617819 5.203022 8.515394 5.135310 4.233500 4.102112 2.878613 2.781063 1.107648 8.607523 7.734927 6.033482 8.457450 6.688998 7.269527 8.713533 7.268533 8.186288 6.624494 8.216187 9.518067 6.138137 4.767630 4.525342 2.379489 8.159114 0.000000 8.211307 8.424288 10.686787 2.048208 8.875731 8.641290 8.633724 7.640338 9.256806 9.360556 6.122449 10.264407 5.716335 5.369810 4.430939 3.963051 3.329011 1.099850 9.951257 9.285486 7.594558 9.596591 7.868003 8.104541 10.315945 8.842430 9.936384 8.394324 9.915072 11.250829 6.602274 6.067265 4.484868 3.682823 9.946136 1.804466 0.000000 7.076578 7.650632 9.705593 2.133568 7.949761 7.778193 7.949590 6.627063 8.198233 8.402408 5.191238 9.166364 5.119648 4.226348 4.089827 2.876846 2.774559 1.107543 8.967126 8.579630 6.810875 8.994952 7.352533 6.980362 9.225768 7.620748 9.129811 7.500102 8.674169 10.124901 6.123662 4.764196 4.513776 2.387841 9.022504 1.809564 1.804608 0.000000 C14H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,9,10,6,13,14,15,16,12,7,11,17,5,8,3,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:38OOOOCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s1s2;s6;s9;s8;s3s10;s11;s11;s13;s14;s4s15s16;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4687675 0.1966446 0.1466802 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= 11026 NPrTT= 55716 LenC2= 9527 LenP2D= 30345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.93D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.971137086507 -845.055232638809 -0.084095552302 -845.243509514054 -0.188276875245 -845.253193790801 -0.009684276747 -845.258445903110 -0.005252112309 -845.259000279585 -0.000554376476 -845.259055015489 -0.000054735904 -845.259059265100 -0.000004249610 -845.259242314536 -0.000183049437 -845.259242689516 -0.000000374979 -845.259242679437 0.000000010079 -845.259242811512 -0.000000132076 -845.259242813502 -0.000000001990 -845.259242813757 -0.000000000255 -845.259242813783 -0.000000000026 -845.259242813797 -0.000000000014 -845.259242814 16 8.411408970466e+02 -4.572498100230e+03 1.586685396988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908203. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.64D+02 7.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.75D+01 1.57D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.20D-01 4.68D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D-04 1.31D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.82D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.50D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.37D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.243 14.882 183.924 -11.695 1.956 115.679 295.552 23.140 317.715 -38.998 4.704 202.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2599.600S 2018-01-10T02:23:39.000+01:00 -18.79538 -18.77572 -18.76772 -18.75470 -9.99799 -9.96735 -9.95867 -9.95432 -9.95153 -9.94018 -9.90982 -9.90915 -9.90885 -9.90780 -9.90492 -9.90389 -9.89861 -9.89765 -0.98499 -0.97083 -0.91983 -0.89717 -0.77981 -0.74005 -0.71016 -0.68882 -0.68031 -0.65096 -0.63540 -0.58716 -0.57556 -0.55635 -0.53781 -0.52865 -0.51910 -0.48381 -0.46566 -0.44765 -0.44426 -0.43936 -0.42391 -0.41802 -0.41584 -0.40180 -0.39377 -0.38910 -0.37929 -0.37228 -0.36888 -0.35945 -0.35453 -0.34491 -0.33879 -0.33662 -0.31884 -0.31490 -0.30438 -0.29706 -0.28827 -0.28338 -0.27621 -0.27551 -0.26584 -0.23099 -0.22217 -0.21473 -0.21105 -0.19511 -0.04128 -0.03350 0.03887 0.04079 0.04539 0.05376 0.07587 0.08521 0.08710 0.08841 0.09890 0.10686 0.11013 0.12309 0.12898 0.13156 0.13844 0.14595 0.14906 0.15326 0.15541 0.16250 0.16337 0.16469 0.16702 0.17060 0.17956 0.19028 0.19501 0.19853 0.20157 0.20873 0.21240 0.21724 0.22745 0.23026 0.23621 0.23864 0.24477 0.26959 0.27576 0.28029 0.29023 0.29166 0.29266 0.30289 0.30750 0.31262 0.32451 0.32574 0.33777 0.34276 0.34819 0.35262 0.36026 0.36488 0.36625 0.37706 0.38541 0.39289 0.39985 0.40743 0.41451 0.42568 0.42798 0.43554 0.44034 0.45468 0.45837 0.46942 0.47872 0.49089 0.49989 0.50721 0.52144 0.53002 0.54716 0.58224 0.60009 0.61275 0.63323 0.64838 0.66134 0.67798 0.72034 0.72224 0.76378 0.76789 0.78157 0.78503 0.80612 0.84082 0.84618 0.85753 0.86556 0.89411 0.90646 0.92359 0.93708 0.95022 0.96946 0.97817 0.98412 1.00021 1.00485 1.01373 1.01846 1.02851 1.03971 1.04320 1.04587 1.06915 1.07207 1.08178 1.09941 1.13369 1.13743 1.14378 1.14942 1.17944 1.20130 1.21194 1.22446 1.27886 1.28952 1.31645 1.36572 1.39511 1.47455 1.49370 1.64413 1.71767 1.77247 1.81533 22.28215 22.44987 22.50819 22.51897 22.53275 22.57061 22.57732 22.58173 22.60720 22.64432 22.66153 22.67789 22.71689 22.78540 41.48688 41.51895 41.55102 41.56246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.291658 -0.246300 -0.437430 -0.265988 -0.051068 -0.406495 -0.368123 -0.142740 -0.356669 -0.397011 0.348718 -0.330024 -0.344085 -0.384799 -0.346877 -0.342286 0.322509 -0.537814 0.222493 0.204584 0.215811 0.234622 0.211875 0.249365 0.188802 0.222750 0.214353 0.186702 0.185449 0.216791 0.260082 0.257930 0.251201 0.239424 0.328736 0.219231 0.245996 0.221941 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 O O O O C C C C C C C C C C C C C C -0.291658 -0.246300 -0.108694 -0.265988 0.171425 0.013900 0.078374 0.106626 0.054883 0.004044 0.348718 0.072216 -0.084003 -0.126869 -0.095675 -0.102862 0.322509 0.149354 0.00000 3.95961896e-01 7.63256545e-01 -3.42135043e-01 1.86243112e+02 1.48824117e+01 1.83924350e+02 -1.16947633e+01 1.95562023e+00 1.15679268e+02 -13.6683 -4.7816 -0.0005 0.0003 0.0005 6.9127 11.8631 25.2191 49.2574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1820 25.1915 49.1994 59.0451 69.8213 81.2216 110.8932 124.9042 137.8062 149.2150 168.4597 214.8363 233.0648 246.2236 259.5776 285.8195 318.3237 329.5191 368.4010 413.1459 430.7181 457.1474 465.0687 475.8196 507.8460 562.3605 624.6721 637.1315 691.4320 709.7446 732.3929 762.9478 770.9525 810.6199 812.6845 825.7249 862.9403 869.5286 898.9181 925.0053 948.3140 957.2068 966.0840 974.3290 988.0447 1003.5514 1009.0591 1022.8088 1035.8575 1068.4255 1076.4257 1087.5917 1105.3837 1109.2056 1113.0157 1152.3437 1155.7483 1171.6081 1189.2952 1207.5422 1227.8619 1228.7565 1237.8101 1247.6176 1273.8325 1287.2910 1293.4683 1296.2521 1297.7242 1308.5432 1320.3870 1337.5081 1357.7138 1368.9960 1377.0449 1384.3338 1414.5900 1436.5551 1448.6639 1465.5600 1466.9818 1468.0228 1472.6621 1474.7234 1488.2991 1497.9004 1582.7367 1622.0543 2948.1165 2956.3448 2958.6698 2963.9040 2972.5056 2980.9315 2994.4741 3012.4048 3027.3151 3036.0267 3046.1101 3048.6654 3073.5124 3106.8136 3124.8159 3143.5757 3144.3098 3163.9840 3169.6170 3558.9543 5.5886 3.8881 4.0214 2.9330 2.1828 4.0013 3.0775 3.6975 3.0799 2.3860 3.5568 2.5856 1.3365 3.8264 4.4939 4.3709 1.1529 5.0900 3.3818 3.0767 5.0961 3.2930 3.3932 3.4360 3.0833 4.5478 5.7418 4.1827 5.5385 3.9020 1.2664 2.9482 2.1861 1.9584 1.5210 1.4322 2.8524 4.3504 1.6183 2.9154 4.9484 1.5522 2.7658 1.3509 8.4054 2.6810 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