Gaussian 09 GINC-KIMIK2125 CBGUSER 000049725 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13184.inp" -scrdir="/scratch/" chk=000049725.chk nprocshared=8 mem=31GB #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 000049725 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 4 30 6 32 4 5 9 6 21 10 12 13 22 8 10 11 9 15 23 24 14 17 13 25 26 16 18 16 27 28 19 29 20 31 20 33 34 1.4297 0.9723 1.4269 0.9727 1.5119 1.3981 1.3986 1.5412 1.0972 1.4039 1.4655 1.5011 1.0959 1.4177 1.4184 1.4408 1.405 1.3973 1.0897 1.0882 1.4194 1.4178 1.3393 1.0847 1.0865 1.3967 1.4055 1.3908 1.0885 1.0885 1.3977 1.0869 1.3912 1.0886 1.3861 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 3 3 6 3 3 10 2 2 2 4 4 13 8 8 10 7 7 9 3 3 8 5 5 7 7 7 14 5 5 13 6 6 12 11 11 16 8 8 16 14 14 15 11 11 19 14 14 20 17 17 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 30 32 5 9 9 3 6 21 6 21 21 10 12 12 4 13 22 13 22 22 10 11 11 9 15 15 8 23 23 7 24 24 14 17 17 13 25 25 12 26 26 16 18 18 16 27 27 15 28 28 19 29 29 20 31 31 20 33 33 19 34 34 108.417 108.1519 120.6851 120.1947 119.054 108.3199 108.7276 107.5301 113.7386 109.3353 109.0067 119.647 120.1584 120.1942 109.8268 107.1929 107.2273 113.9464 109.613 108.7983 116.6939 119.1548 124.1512 120.6526 119.9639 119.3831 121.4513 118.7684 119.7796 122.4988 117.5165 119.9842 119.218 124.1925 116.5895 120.5527 118.8769 120.5237 123.1321 117.7187 119.144 119.9274 120.6379 119.4346 120.9052 120.6941 118.4006 120.8306 120.719 118.4503 122.2086 121.1517 116.6396 121.0234 120.5379 118.4387 119.9801 119.9145 120.1054 119.5605 120.1728 120.2668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 32 32 32 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 1 3 3 3 21 21 21 3 3 12 12 3 3 10 10 2 2 4 4 22 22 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 7 7 17 17 7 7 14 14 5 5 25 25 11 11 18 18 11 11 16 16 8 8 27 27 11 11 29 29 14 14 31 31 17 17 33 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 3 6 21 4 13 22 1 6 21 1 6 21 10 12 10 12 8 23 8 23 2 13 22 2 13 22 2 13 22 7 24 7 24 13 25 13 25 12 26 12 26 12 26 9 15 9 15 5 24 5 24 14 17 14 17 3 23 3 23 16 27 16 27 16 18 16 18 19 29 19 29 6 26 6 26 15 28 15 28 20 31 20 31 14 28 14 28 20 33 20 33 19 34 19 34 18 34 18 34 49.1087 173.1654 -68.9481 55.278 -68.9993 174.315 96.8499 -24.153 -146.2502 -80.1631 158.834 36.7369 -177.1151 2.6489 -0.0684 179.6955 177.5222 -2.1781 0.4608 -179.2396 150.5349 -89.2046 32.9737 -88.6906 31.5699 153.7483 33.5881 153.8486 -83.9731 -0.334 179.9098 179.9021 0.1459 11.5474 -170.924 -168.6899 8.8387 101.512 -77.6569 -20.2166 160.6145 -142.8421 37.989 0.0611 179.8541 -179.8661 -0.073 0.3326 -179.9169 -179.7443 0.0062 0.0246 -179.9778 -179.8967 0.1009 -0.4597 179.2377 179.746 -0.5566 0.083 -179.9307 179.8787 -0.135 0.0149 -179.979 -179.9829 0.0232 179.9766 0.0029 -0.0258 -179.9994 -1.7974 177.3602 -179.2851 -0.1275 -0.0065 179.9765 179.9876 -0.0294 -0.0061 179.9919 179.9999 -0.0021 -0.043 179.9736 179.9704 -0.013 0.0108 -179.9909 179.9856 -0.0161 -0.0098 179.9974 179.9921 -0.0007 0.0076 -179.9996 -179.9907 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 57078 LenC2= 9741 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00539 0.00837 0.01324 0.01408 0.01606 0.01715 0.01775 0.01804 0.01827 0.01899 0.01936 0.01946 0.01969 0.01990 0.01997 0.02048 0.02060 0.02074 0.02108 0.02145 0.02157 0.02182 0.02188 0.02201 0.02222 0.02241 0.04206 0.04744 0.05696 0.06544 0.07757 0.08152 0.14021 0.15600 0.15828 0.15971 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16032 0.16125 0.16854 0.17217 0.18819 0.21203 0.22002 0.22393 0.22758 0.23150 0.23540 0.24095 0.24428 0.24724 0.24870 0.25000 0.27415 0.30412 0.31287 0.33933 0.34154 0.34856 0.34962 0.34978 0.34985 0.35023 0.35144 0.35223 0.35239 0.35297 0.35369 0.35436 0.36904 0.37683 0.38060 0.40045 0.40509 0.41005 0.41742 0.42817 0.43387 0.43901 0.44774 0.44934 0.45012 0.45385 0.45714 0.46103 0.47204 0.48762 0.52762 0.53047 0.56101 RFO step: Lambda=-7.86940659D-08. 1 2 3 0.00070484 0.00000126 0.00000000 0.00000110 0.00000015 0.00000015 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 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 2.81580 1.87310 2.81119 1.87529 2.87041 2.72022 2.63969 2.91862 2.09559 2.65886 2.77796 2.85960 2.08275 2.72859 2.69568 2.77047 2.70348 2.72802 2.07578 2.06997 2.72899 2.70080 2.58207 2.07408 2.06984 2.73155 2.70165 2.61208 2.07172 2.07175 2.64874 2.06785 2.64423 2.07218 2.69229 2.07007 2.06975 1.89184 1.88811 2.08241 2.11782 2.08110 1.92456 1.81776 1.90912 1.99397 1.92820 1.88602 2.08452 2.07651 2.12128 1.93850 1.92380 1.81067 1.97765 1.86554 1.93981 2.05826 2.07848 2.14638 2.08317 2.09364 2.10637 2.12561 2.08921 2.06836 2.13302 2.05797 2.09209 2.07885 2.14538 2.05895 2.13292 2.05139 2.09809 2.12496 2.04579 2.11075 2.09143 2.08962 2.10214 2.11117 2.06806 2.10395 2.11279 2.06638 2.10402 2.11888 2.09487 2.06943 2.11158 2.07179 2.09982 2.10079 2.09158 2.09081 2.08655 2.10192 2.09472 0.72706 2.87372 -1.39678 1.41197 -0.79468 -2.87280 1.50666 -0.53329 -2.66404 -1.56903 2.67421 0.54346 -3.04038 0.14540 0.03671 -3.06070 3.04258 -0.09365 -0.03316 3.11380 2.64704 -1.45957 0.68318 -1.53553 0.64105 2.78380 0.61816 2.79473 -1.34571 -0.01195 -3.13777 3.08428 -0.04154 0.13260 -3.05161 -2.96384 0.13513 1.77764 -1.30211 -0.40687 2.79657 -2.50796 0.69548 0.02027 -3.12331 -3.13345 0.00616 -0.01644 3.10908 3.13778 -0.01988 -0.00529 3.13471 3.12353 -0.01965 0.00447 3.14076 -3.13512 0.00117 -0.00283 3.13889 3.13675 -0.00471 0.00115 -3.14079 -3.13894 0.00231 3.14120 -0.00297 -0.00196 3.13706 0.01389 3.09136 -3.08397 -0.00651 0.00228 -3.14035 -3.13896 0.00159 -0.00111 3.14110 3.14014 -0.00084 -0.00146 3.14119 3.14000 -0.00053 0.00037 3.14115 -3.13869 0.00209 -0.00053 -3.14137 3.14044 -0.00040 0.00091 -3.14143 -3.13987 0.00097 -0.00010 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00001 -0.00005 -0.00006 -0.00004 0.00010 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00002 -0.00006 0.00004 0.00006 -0.00008 0.00003 -0.00004 -0.00009 0.00011 -0.00002 -0.00003 0.00005 0.00003 -0.00013 0.00010 0.00002 -0.00013 0.00011 -0.00002 -0.00004 0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00450 -0.00438 -0.00454 -0.00056 -0.00060 -0.00069 0.00057 0.00033 0.00076 0.00071 0.00046 0.00090 -0.00012 -0.00027 -0.00026 -0.00041 0.00005 -0.00008 0.00019 0.00006 -0.00043 -0.00042 -0.00048 -0.00005 -0.00005 -0.00010 -0.00046 -0.00046 -0.00051 0.00002 -0.00005 0.00017 0.00010 -0.00007 0.00011 -0.00022 -0.00005 -0.00020 -0.00006 -0.00035 -0.00021 -0.00012 0.00002 -0.00036 -0.00051 -0.00027 -0.00042 0.00029 0.00036 0.00020 0.00027 0.00048 0.00057 0.00058 0.00066 0.00013 0.00025 0.00028 0.00041 0.00008 0.00019 -0.00008 0.00003 -0.00020 -0.00008 -0.00028 -0.00016 0.00005 0.00019 0.00014 0.00027 0.00040 0.00026 0.00022 0.00008 -0.00016 -0.00015 -0.00027 -0.00027 0.00007 0.00003 0.00018 0.00014 0.00022 0.00022 0.00011 0.00011 -0.00001 0.00004 -0.00015 -0.00009 0.00006 0.00001 0.00010 0.00005 -0.00009 -0.00004 -0.00014 -0.00010 2.81524 1.87310 2.81102 1.87534 2.87055 2.72015 2.63976 2.91885 2.09566 2.65893 2.77795 2.85969 2.08279 2.72870 2.69556 2.77055 2.70342 2.72814 2.07579 2.06999 2.72900 2.70076 2.58207 2.07411 2.06985 2.73167 2.70163 2.61199 2.07174 2.07177 2.64875 2.06787 2.64424 2.07220 2.69233 2.07008 2.06976 1.89210 1.88825 2.08252 2.11767 2.08114 1.92486 1.81782 1.90919 1.99390 1.92803 1.88582 2.08449 2.07652 2.12131 1.93868 1.92370 1.81074 1.97764 1.86532 1.93990 2.05831 2.07847 2.14633 2.08312 2.09359 2.10647 2.12562 2.08920 2.06836 2.13301 2.05792 2.09215 2.07887 2.14532 2.05900 2.13298 2.05131 2.09812 2.12492 2.04571 2.11086 2.09141 2.08959 2.10218 2.11121 2.06793 2.10405 2.11281 2.06625 2.10413 2.11887 2.09482 2.06949 2.11159 2.07171 2.09989 2.10079 2.09158 2.09081 2.08654 2.10191 2.09474 0.72256 2.86934 -1.40133 1.41142 -0.79528 -2.87350 1.50723 -0.53296 -2.66327 -1.56832 2.67467 0.54436 -3.04050 0.14513 0.03645 -3.06111 3.04263 -0.09373 -0.03298 3.11386 2.64661 -1.45999 0.68270 -1.53558 0.64100 2.78370 0.61769 2.79427 -1.34622 -0.01194 -3.13782 3.08445 -0.04143 0.13252 -3.05151 -2.96407 0.13509 1.77744 -1.30217 -0.40721 2.79636 -2.50808 0.69550 0.01991 -3.12382 -3.13372 0.00574 -0.01615 3.10944 3.13798 -0.01962 -0.00481 3.13528 3.12410 -0.01899 0.00460 3.14101 -3.13484 0.00157 -0.00275 3.13908 3.13667 -0.00468 0.00095 -3.14087 -3.13921 0.00215 3.14125 -0.00278 -0.00183 3.13733 0.01429 3.09161 -3.08375 -0.00643 0.00212 -3.14051 -3.13924 0.00132 -0.00104 3.14113 3.14032 -0.00069 -0.00124 3.14141 3.14010 -0.00043 0.00035 3.14119 -3.13884 0.00200 -0.00047 -3.14135 3.14054 -0.00035 0.00083 -3.14147 -3.14001 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000011 0.003281 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448743e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 4 30 6 32 4 5 9 6 21 10 12 13 22 8 10 11 9 15 23 24 14 17 13 25 26 16 18 16 27 28 19 29 20 31 20 33 34 1.4901 0.9912 1.4876 0.9924 1.519 1.4395 1.3969 1.5445 1.1089 1.407 1.47 1.5132 1.1021 1.4439 1.4265 1.4661 1.4306 1.4436 1.0985 1.0954 1.4441 1.4292 1.3664 1.0976 1.0953 1.4455 1.4297 1.3823 1.0963 1.0963 1.4017 1.0943 1.3993 1.0966 1.4247 1.0954 1.0953 -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 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 4 4 5 1 1 1 3 3 6 3 3 10 2 2 2 4 4 13 8 8 10 7 7 9 3 3 8 5 5 7 7 7 14 5 5 13 6 6 12 11 11 16 8 8 16 14 14 15 11 11 19 14 14 20 17 17 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 30 32 5 9 9 3 6 21 6 21 21 10 12 12 4 13 22 13 22 22 10 11 11 9 15 15 8 23 23 7 24 24 14 17 17 13 25 25 12 26 26 16 18 18 16 27 27 15 28 28 19 29 29 20 31 31 20 33 33 19 34 34 108.3943 108.1806 119.3133 121.3421 119.2384 110.2691 104.1498 109.3842 114.2459 110.4775 108.0609 119.434 118.9755 121.5405 111.068 110.2255 103.7437 113.3109 106.8877 111.1431 117.9295 119.088 122.9786 119.3571 119.9565 120.6863 121.7884 119.7028 118.5081 122.2129 117.9131 119.8678 119.1095 122.9212 117.9692 122.2072 117.5362 120.2114 121.7511 117.2154 120.9369 119.8301 119.7263 120.4436 120.9613 118.4913 120.5474 121.0537 118.3949 120.5513 121.4031 120.0272 118.5696 120.9843 118.7046 120.3111 120.3666 119.8387 119.7947 119.5503 120.4309 120.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 32 32 32 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 1 3 3 3 21 21 21 3 3 12 12 3 3 10 10 2 2 4 4 22 22 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 7 7 17 17 7 7 14 14 5 5 25 25 11 11 18 18 11 11 16 16 8 8 27 27 11 11 29 29 14 14 31 31 17 17 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 3 6 21 4 13 22 1 6 21 1 6 21 10 12 10 12 8 23 8 23 2 13 22 2 13 22 2 13 22 7 24 7 24 13 25 13 25 12 26 12 26 12 26 9 15 9 15 5 24 5 24 14 17 14 17 3 23 3 23 16 27 16 27 16 18 16 18 19 29 19 29 6 26 6 26 15 28 15 28 20 31 20 31 14 28 14 28 20 33 20 33 19 34 19 34 18 34 18 41.6574 164.6521 -80.0297 80.9 -45.5317 -164.5994 86.3253 -30.5552 -152.638 -89.8988 153.2207 31.1379 -174.2011 8.3307 2.1033 -175.365 174.3269 -5.3658 -1.9 178.4074 151.6644 -83.6271 39.1434 -87.9792 36.7293 159.4997 35.4177 160.1262 -77.1033 -0.6849 -179.7811 176.7163 -2.3798 7.5972 -174.8445 -169.8156 7.7426 101.8512 -74.6052 -23.3117 160.2318 -143.6955 39.848 1.1615 -178.9523 -179.5332 0.3531 -0.9419 178.137 179.7817 -1.1393 -0.3034 179.6058 178.965 -1.1259 0.256 179.9522 -179.6294 0.0668 -0.1621 179.8454 179.7226 -0.2699 0.0658 -179.9539 -179.8479 0.1325 179.9773 -0.17 -0.1126 179.7401 0.7958 177.1217 -176.6987 -0.3728 0.1308 -179.9289 -179.8494 0.0909 -0.0634 179.9718 179.9169 -0.0479 -0.0839 179.9771 179.9085 -0.0306 0.021 179.9747 -179.8337 0.12 -0.0304 -179.9871 179.9338 -0.0229 0.0524 -179.9907 -179.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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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|33 H 1S|2S|34 H 1S|2S 1.13229 0.85948 0.94372 0.90369 1.20781 1.20295 1.05221 0.43231 0.38687 0.29573 1.13230 0.85948 0.94585 0.89852 1.12073 1.35427 0.98645 0.33688 0.54499 0.23767 1.17430 0.81368 0.74946 0.41712 0.91517 0.92858 0.77929 -0.06689 -0.20843 0.22451 1.17435 0.81393 0.73703 0.63499 0.89736 0.92585 0.76672 0.09582 0.21168 0.07453 1.17430 0.81375 0.75349 0.44012 0.93346 0.92318 0.77439 -0.15227 -0.21887 0.19367 1.17435 0.81401 0.74336 0.59853 0.95471 0.89717 0.73899 0.22949 0.01483 0.03202 1.17427 0.81366 0.75097 0.45268 0.92739 0.92614 0.78200 -0.10601 -0.15945 0.20378 1.17425 0.81371 0.75729 0.38487 0.94097 0.93371 0.78271 -0.11810 -0.34652 0.19190 1.17431 0.81382 0.74540 0.60556 0.93142 0.93931 0.76956 0.16411 0.24865 0.26508 1.17431 0.81383 0.74540 0.60249 0.92545 0.94186 0.76548 0.18366 0.22588 0.25106 1.17428 0.81371 0.75247 0.43806 0.92196 0.92850 0.78525 -0.12567 -0.09983 0.21025 1.17435 0.81396 0.75361 0.52103 0.93781 0.92386 0.77466 0.06075 0.17825 0.24919 1.17440 0.81402 0.75542 0.50447 0.94503 0.90753 0.75488 0.05341 0.05596 0.23769 1.17427 0.81375 0.75949 0.38248 0.93886 0.93566 0.77976 -0.19740 -0.24033 0.19671 1.17432 0.81392 0.74921 0.56601 0.93717 0.93970 0.76379 0.16114 0.17026 0.24960 1.17433 0.81392 0.74990 0.56709 0.94357 0.93432 0.75966 0.21588 0.10250 0.24603 1.17434 0.81397 0.75102 0.54293 0.93500 0.93228 0.76194 0.09350 0.13583 0.24332 1.17434 0.81395 0.75233 0.55170 0.92824 0.94269 0.76162 0.09370 0.17721 0.24627 1.17436 0.81406 0.75423 0.51822 0.92643 0.94463 0.75916 0.00680 0.12500 0.24064 1.17436 0.81408 0.75475 0.52254 0.94908 0.92749 0.75692 0.14663 -0.03291 0.23606 0.52035 0.24552 0.51669 0.21787 0.52025 0.22519 0.52152 0.24282 0.52098 0.23385 0.51903 0.24515 0.52043 0.23410 0.51963 0.23810 0.52284 0.24871 0.49602 0.15584 0.51991 0.23472 0.49676 0.16026 0.52019 0.24414 0.52068 0.24210 3.5835 -0.3610 0.0896 3.6028 -123.5722 -98.4850 -123.5521 -0.4538 1.9280 -1.3597 -8.3691 16.7181 -8.3490 -0.4538 1.9280 -1.3597 189.3015 -4.2166 3.6834 8.8374 14.1801 -16.9582 9.6822 -4.7951 -8.0634 1.1908 -6958.3022 -1221.6715 -322.9687 -78.8566 174.0665 6.6208 -7.3743 -11.8138 20.1036 -1244.2561 -1408.5703 -300.7856 -49.9986 20.0518 5.5376 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676417 0.000000 2.468943 3.319003 0.000000 1.490058 2.500048 1.518957 0.000000 3.288071 3.741406 1.439477 2.553483 0.000000 2.393914 1.487619 2.572816 1.544469 2.946550 0.000000 5.035281 5.791138 2.875232 4.390620 2.480803 5.236455 0.000000 4.540552 5.501443 2.470496 3.866313 2.854175 5.017817 1.443907 0.000000 3.316385 4.352009 1.396865 2.542781 2.446959 3.833966 2.481322 1.430622 0.000000 4.487750 5.002003 2.458123 3.840352 1.407008 4.341732 1.426495 2.459521 2.813567 0.000000 6.442001 7.177634 4.340841 5.855624 3.834792 6.671378 1.466068 2.508478 3.815650 2.541846 0.000000 3.496077 3.392376 2.506651 2.901726 1.470033 2.516539 3.829886 4.322505 3.780925 2.510892 5.052079 0.000000 3.140207 2.461580 2.901864 2.554402 2.483765 1.513233 4.956255 5.163772 4.291053 3.756824 6.275558 1.366375 0.000000 7.228557 8.090047 5.178112 6.659067 4.989061 7.656992 2.508935 2.870569 4.301170 3.836215 1.444117 6.319709 7.461600 0.000000 5.637106 6.678535 3.785176 5.037812 4.297729 6.298770 2.500113 1.443608 2.497727 3.785556 2.877665 5.765609 6.573311 2.461980 0.000000 6.856341 7.844600 4.929109 6.287332 5.150744 7.468471 2.876478 2.459222 3.762620 4.301253 2.500315 6.593485 7.561396 1.445475 1.382256 0.000000 7.302290 7.883106 5.275459 6.757465 4.426266 7.352758 2.543524 3.838044 5.023514 3.019390 1.429202 5.353370 6.681183 2.462529 4.305347 3.789421 0.000000 8.613051 9.444183 6.581046 8.072468 6.281126 9.028380 3.818093 4.300165 5.730736 5.025582 2.485329 7.535605 8.739879 1.429653 3.761846 2.495492 2.823391 0.000000 8.652122 9.246490 6.636142 8.130728 5.827383 8.751133 3.824939 4.976409 6.267232 4.420650 2.468777 6.731958 8.067546 2.837932 5.137832 4.283396 1.401655 2.440098 0.000000 9.244876 9.961203 7.205312 8.719347 6.636076 9.513694 4.332232 5.169013 6.571331 5.266284 2.866594 7.718167 9.009568 2.462019 4.923488 3.780229 2.452231 1.399264 1.424700 0.000000 2.132342 2.554258 2.171530 1.108941 3.433879 2.162665 4.923633 4.124154 2.704836 4.608295 6.363159 3.901070 3.461832 6.987072 5.078447 6.411217 7.397703 8.415319 8.734115 9.191757 0.000000 2.409195 2.051046 3.458142 2.142217 3.905235 1.102145 6.203698 5.918237 4.657613 5.312103 7.647720 3.353738 2.169735 8.613377 7.153957 8.368679 8.331352 9.995895 9.732547 10.497655 2.569952 0.000000 3.438065 4.573212 2.162969 2.754678 3.446185 4.177295 3.469213 2.180223 1.098458 3.911957 4.686319 4.665377 4.946179 4.918413 2.705759 4.083665 5.980584 6.323627 7.155032 7.307397 2.495500 4.852407 0.000000 5.278330 5.597918 3.440586 4.700695 2.150002 4.948559 2.188848 3.459129 3.908466 1.095381 2.784209 2.704208 4.058870 4.214635 4.681483 4.970422 2.700777 5.186920 4.048637 5.130972 5.546401 5.894257 5.006840 0.000000 4.457702 4.301166 3.482619 3.990716 2.203960 3.516148 4.150692 4.940507 4.646304 2.726744 5.146696 1.097554 2.140292 6.522304 6.365143 7.017378 5.147330 7.606639 6.457693 7.588134 4.998279 4.262413 5.609368 2.459654 0.000000 3.945844 2.927193 3.997052 3.528933 3.481973 2.237323 5.929969 6.232431 5.386040 4.647944 7.184672 2.146038 1.095311 8.429555 7.650630 8.604711 7.449704 9.663956 8.807889 9.837060 4.365422 2.506853 6.024337 4.763537 2.481773 0.000000 5.678957 6.790886 4.103799 5.116293 4.912988 6.479551 3.482422 2.189935 2.709843 4.647675 3.973884 6.353959 6.986967 3.460184 1.096309 2.157060 5.401649 4.650524 6.207314 5.897808 4.938133 7.246797 2.453409 5.619886 7.074490 8.079988 0.000000 7.730850 8.758034 5.903142 7.192852 6.220555 8.430383 3.972700 3.457674 4.652585 5.397550 3.482259 7.671631 8.604890 2.190552 2.157112 1.096321 4.651258 2.704540 4.898010 4.100082 7.214184 9.304538 4.787205 6.051468 8.112598 9.659132 2.496727 0.000000 7.066742 7.509403 5.141799 6.541823 4.052993 6.937056 2.787995 4.218359 5.185435 2.704717 2.192082 4.722043 6.078682 3.461946 4.975139 4.685278 1.094260 3.917325 2.151516 3.434277 7.296078 7.895299 6.228099 2.022918 4.338257 6.740346 6.056333 5.623271 0.000000 0.991203 4.464675 2.517307 2.033438 3.428690 3.255506 4.715470 4.104418 2.990845 4.405094 6.049994 3.960609 3.893645 6.708665 5.063446 6.260836 6.993232 8.073865 8.288410 8.774634 2.520123 3.388495 3.040349 5.264245 4.872977 4.772068 5.066130 7.082377 6.875749 0.000000 9.296624 10.190215 7.314555 8.768596 7.167594 9.814355 4.686849 4.915655 6.322800 5.980121 3.471566 8.480292 9.638177 2.179961 4.081876 2.703725 3.919897 1.096550 3.439405 2.170053 9.011041 10.765479 6.766761 6.227204 8.618024 10.596573 4.783976 2.448480 5.013872 8.698074 0.000000 4.178974 0.992360 3.192257 2.840816 3.399813 2.029534 5.283709 5.122616 4.157761 4.499946 6.594051 3.137314 2.532534 7.528893 6.306757 7.377455 7.240049 8.836013 8.571723 9.300151 2.978943 2.867263 4.522670 5.037006 3.958786 3.066685 6.521677 8.306298 6.867212 4.860257 9.602159 0.000000 9.375395 9.877237 7.416348 8.878413 6.463244 9.371841 4.707386 5.954396 7.184134 5.071328 3.457280 7.191180 8.546134 3.933365 6.209438 5.378826 2.166227 3.430830 1.095434 2.186485 9.550056 10.342486 8.119792 4.491743 6.759801 9.187853 7.286438 5.975455 2.470026 9.063812 4.343654 9.180392 0.000000 10.325268 11.035262 8.300377 9.814208 7.717602 10.602190 5.427498 6.236112 7.647585 6.338556 3.961825 8.767575 10.071336 3.456181 5.893177 4.663871 3.441608 2.170261 2.188764 1.095266 10.279215 11.587830 8.354410 6.141618 8.586686 10.876191 6.815516 4.796850 4.331167 9.837846 2.507439 10.355956 2.516960 0.000000 0.8872960 0.1817340 0.1611067 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9709 LenP2D= 31951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.358590133176 -843.447640586090 -0.089050452913 -843.613370487470 -0.165729901380 -843.631842623851 -0.018472136380 -843.638747749664 -0.006905125814 -843.641013008706 -0.002265259042 -843.641028318564 -0.000015309858 -843.641043682477 -0.000015363913 -843.641002816917 0.000040865560 -843.641002653409 0.000000163509 -843.641003100290 -0.000000446881 -843.641003193916 -0.000000093626 -843.641003216994 -0.000000023078 -843.641003217759 -0.000000000766 -843.641003217793 -0.000000000034 -843.641003217846 -0.000000000053 -843.641003218 16 8.406918277598e+02 -4.801607341459e+03 1.698897202707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40987616e+00 -1.42014195e-01 3.52513632e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022960864 0.005102082 -0.026503325 -0.024737710 -0.007561336 0.026042970 -0.001556221 -0.022915845 0.009856204 0.006202226 0.003544269 0.009028620 0.012729695 0.027537793 -0.006371673 0.007576888 0.001777388 -0.020894819 -0.010265679 0.015004652 -0.001491140 -0.010416616 -0.000568874 -0.001848187 -0.020625184 0.005879223 0.000221786 0.003257561 0.003268875 -0.001010810 0.004165426 0.014532939 -0.000982677 0.017468958 -0.004557309 0.001399996 -0.016962960 0.005395371 -0.010118897 0.010432442 0.006923641 -0.000312177 0.035364524 -0.022557851 0.003088543 -0.025251796 -0.034962308 0.002382947 -0.002776596 0.010267685 -0.000942517 0.017488925 0.003833053 0.000224989 -0.016249607 0.017150100 -0.002104688 0.017858927 -0.016538276 0.002059258 -0.003578735 -0.003467149 0.011331194 -0.003675673 -0.005699489 0.000614348 0.000447932 -0.006385560 0.002412704 0.001986492 0.004831977 -0.000446492 0.004504524 0.007016124 -0.000058522 -0.006898211 0.002529888 0.000915353 -0.004379388 -0.003951008 0.000235766 0.005511457 -0.001893020 0.000353287 -0.006182919 0.002835420 -0.000458144 0.010028672 -0.010161478 -0.007927450 0.000393439 -0.006244267 0.000566123 0.013150564 0.003225497 0.011097565 0.001214862 0.006197556 -0.000523238 0.006734647 0.000610236 0.000163104 0.035364524 0.011427573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.661528025366 -843.661544125302 -0.000016099936 -843.661543562818 0.000000562485 -843.661544402980 -0.000000840163 -843.661544417091 -0.000000014111 -843.661544433559 -0.000000016468 -843.661544433873 -0.000000000314 -843.661544433916 -0.000000000042 -843.661544433940 -0.000000000025 -843.661544434 9 8.394199678698e+02 -4.762012364003e+03 1.679940030816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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|33 H 1S|2S|34 H 1S|2S 1.13240 0.85941 0.94829 0.92203 1.16935 1.26654 0.98669 0.41776 0.46039 0.27860 1.13241 0.85940 0.95077 0.91282 1.16051 1.29943 0.96027 0.39169 0.51573 0.25445 1.17434 0.81374 0.74775 0.45003 0.90861 0.91502 0.77722 -0.08507 -0.22299 0.22493 1.17443 0.81393 0.73701 0.65005 0.88929 0.93584 0.72838 0.10509 0.22253 0.05425 1.17435 0.81378 0.75260 0.45405 0.92754 0.91021 0.76974 -0.15207 -0.25426 0.19860 1.17444 0.81399 0.74335 0.60793 0.94860 0.88904 0.71650 0.20518 0.03291 0.05518 1.17433 0.81370 0.74834 0.49378 0.91612 0.91494 0.77492 -0.10195 -0.17470 0.20753 1.17434 0.81379 0.75261 0.45392 0.92345 0.91284 0.77312 -0.10301 -0.35106 0.19679 1.17435 0.81384 0.74575 0.61724 0.92169 0.93802 0.76230 0.19522 0.25010 0.25952 1.17433 0.81384 0.74466 0.60954 0.92232 0.93679 0.76583 0.17114 0.22153 0.25379 1.17434 0.81374 0.75005 0.48132 0.90924 0.91779 0.77767 -0.11783 -0.11687 0.21237 1.17440 0.81398 0.75359 0.54159 0.92787 0.92131 0.76129 0.05931 0.17080 0.25631 1.17443 0.81409 0.75342 0.53057 0.93197 0.89972 0.75411 0.06656 0.05667 0.24997 1.17435 0.81382 0.75496 0.45132 0.92284 0.91308 0.77065 -0.19267 -0.23029 0.19997 1.17436 0.81397 0.74958 0.56982 0.92936 0.92692 0.76236 0.15449 0.16359 0.25003 1.17437 0.81396 0.75024 0.57145 0.94091 0.91526 0.75854 0.19925 0.10437 0.24792 1.17436 0.81399 0.75085 0.54893 0.93261 0.92300 0.76313 0.08528 0.13080 0.24518 1.17438 0.81399 0.75224 0.56110 0.91775 0.93595 0.75943 0.09354 0.17286 0.25018 1.17441 0.81409 0.75350 0.53803 0.91784 0.93225 0.75457 0.00428 0.12634 0.24341 1.17441 0.81413 0.75417 0.53985 0.93920 0.91313 0.75423 0.14155 -0.02219 0.23907 0.51364 0.24900 0.51304 0.22421 0.51507 0.23258 0.51809 0.25057 0.51567 0.24832 0.51413 0.24927 0.51600 0.24125 0.51548 0.24705 0.51940 0.25577 0.48712 0.16842 0.51604 0.24265 0.48745 0.17161 0.51593 0.25453 0.51582 0.25292 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441446 -0.437472 0.296419 -0.310803 0.405457 -0.187128 0.232989 0.453216 -0.678043 -0.613769 0.198192 -0.380448 -0.231505 0.421963 -0.494489 -0.476276 -0.368120 -0.431437 -0.258730 -0.247541 0.237360 0.262754 0.252349 0.231348 0.236011 0.236600 0.242746 0.237468 0.224828 0.344457 0.241307 0.340937 0.229547 0.231259 0.00000 1.50027052e+00 1.17247554e-01 1.05072741e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8133 0.2980 0.0267 3.8250 -124.4705 -98.5946 -123.1895 -3.1785 1.4061 0.0430 -9.0523 16.8236 -7.7713 -3.1785 1.4061 0.0430 198.7740 2.3877 0.8849 9.0878 25.0111 -12.4335 5.7140 -1.3617 -4.5980 -9.1428 -7140.1299 -1242.9507 -344.0930 -117.6742 151.7542 -1.3699 -1.1827 -7.6438 53.0619 -1261.9928 -1441.8887 -308.8755 -16.3109 10.2483 -4.6974 0 -843.6615444 5.785E-9 2.627E-5 -6.7301802,12.5079471,-5.777767,-2.3631265,1.0453773,0.0319949 C01 [X(C18H14O2)] 1.5002705 0.1172476 0.0105073 @ -0.000003448 -0.000045788 0.000122146 -0.000022472 0.000028756 -0.000012010 0.000011363 -0.000023502 0.000022363 0.000011408 -0.000013895 -0.000143073 -0.000017589 0.000021684 -0.000008635 -0.000019485 0.000001394 0.000012747 -0.000042461 0.000014677 -0.000001013 -0.000027231 0.000016152 0.000005742 0.000013126 -0.000002833 -0.000000965 0.000033839 -0.000018812 -0.000005417 0.000035590 -0.000006042 0.000000271 -0.000005733 -0.000025872 0.000014931 0.000008660 0.000011253 -0.000000610 0.000003603 0.000051208 -0.000012198 0.000079079 -0.000014223 0.000000908 -0.000056826 -0.000049353 0.000008586 0.000000541 0.000008102 -0.000000141 0.000006634 0.000014414 -0.000000897 -0.000021429 0.000010361 -0.000004720 0.000004071 -0.000007372 0.000001339 -0.000009089 -0.000005922 0.000006914 -0.000000412 -0.000028272 0.000003763 0.000002375 0.000000347 0.000003186 -0.000003452 0.000005973 -0.000004367 0.000000471 0.000001580 0.000000007 -0.000007298 -0.000009239 0.000002939 -0.000012656 0.000005584 0.000001409 0.000019604 0.000014575 -0.000007492 -0.000012343 0.000002753 0.000001661 0.000013623 0.000039103 -0.000014670 -0.000001893 0.000001640 -0.000001742 0.000021194 -0.000017085 0.000015256 -0.000000116 0.000006190 -0.000000937 -0.000001249 0.000012465 -0.000005283 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000049725 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14173.inp" -scrdir="/scratch/" chk=000049725-Freq.chk nprocshared=8 mem=31GB #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 000049725 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000027 0.012921 0.002485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.310997e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.9907799481 228 536 228 69 69 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 34 34 34 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676417 0.000000 2.468942 3.319004 0.000000 1.490058 2.500048 1.518957 0.000000 3.288071 3.741406 1.439477 2.553483 0.000000 2.393913 1.487619 2.572816 1.544469 2.946550 0.000000 5.035281 5.791139 2.875233 4.390620 2.480804 5.236456 0.000000 4.540553 5.501444 2.470496 3.866314 2.854175 5.017818 1.443906 0.000000 3.316386 4.352009 1.396865 2.542782 2.446960 3.833966 2.481322 1.430623 0.000000 4.487750 5.002003 2.458124 3.840353 1.407009 4.341733 1.426495 2.459520 2.813567 0.000000 6.442002 7.177634 4.340841 5.855625 3.834793 6.671378 1.466068 2.508478 3.815650 2.541846 0.000000 3.496077 3.392377 2.506651 2.901726 1.470033 2.516540 3.829887 4.322505 3.780926 2.510892 5.052079 0.000000 3.140207 2.461580 2.901864 2.554402 2.483765 1.513234 4.956255 5.163772 4.291052 3.756824 6.275558 1.366374 0.000000 7.228557 8.090047 5.178112 6.659067 4.989061 7.656992 2.508934 2.870568 4.301170 3.836215 1.444116 6.319709 7.461600 0.000000 5.637106 6.678535 3.785176 5.037812 4.297729 6.298770 2.500112 1.443608 2.497727 3.785556 2.877665 5.765609 6.573310 2.461980 0.000000 6.856342 7.844601 4.929110 6.287333 5.150745 7.468471 2.876478 2.459223 3.762620 4.301254 2.500314 6.593486 7.561396 1.445474 1.382256 0.000000 7.302291 7.883106 5.275460 6.757466 4.426266 7.352759 2.543524 3.838044 5.023515 3.019390 1.429202 5.353371 6.681183 2.462530 4.305347 3.789421 0.000000 8.613051 9.444183 6.581046 8.072468 6.281126 9.028380 3.818093 4.300164 5.730736 5.025582 2.485329 7.535605 8.739878 1.429653 3.761846 2.495491 2.823391 0.000000 8.652122 9.246490 6.636143 8.130728 5.827384 8.751133 3.824939 4.976409 6.267232 4.420650 2.468778 6.731958 8.067546 2.837933 5.137832 4.283396 1.401655 2.440099 0.000000 9.244877 9.961204 7.205312 8.719348 6.636077 9.513695 4.332232 5.169013 6.571331 5.266283 2.866594 7.718167 9.009568 2.462020 4.923488 3.780229 2.452231 1.399265 1.424700 0.000000 2.132342 2.554258 2.171531 1.108941 3.433879 2.162665 4.923634 4.124155 2.704837 4.608295 6.363159 3.901071 3.461832 6.987072 5.078447 6.411218 7.397704 8.415319 8.734116 9.191757 0.000000 2.409193 2.051046 3.458141 2.142216 3.905235 1.102145 6.203698 5.918237 4.657613 5.312103 7.647720 3.353738 2.169735 8.613377 7.153956 8.368679 8.331352 9.995895 9.732547 10.497655 2.569951 0.000000 3.438066 4.573213 2.162969 2.754679 3.446185 4.177296 3.469213 2.180223 1.098458 3.911957 4.686319 4.665378 4.946180 4.918413 2.705759 4.083666 5.980585 6.323627 7.155032 7.307397 2.495501 4.852407 0.000000 5.278331 5.597918 3.440586 4.700696 2.150003 4.948560 2.188849 3.459129 3.908467 1.095381 2.784210 2.704207 4.058869 4.214636 4.681483 4.970423 2.700777 5.186921 4.048638 5.130973 5.546401 5.894257 5.006840 0.000000 4.457702 4.301166 3.482620 3.990716 2.203961 3.516149 4.150692 4.940507 4.646305 2.726744 5.146696 1.097554 2.140292 6.522305 6.365143 7.017378 5.147330 7.606639 6.457693 7.588134 4.998280 4.262413 5.609369 2.459653 0.000000 3.945843 2.927193 3.997052 3.528932 3.481973 2.237323 5.929969 6.232431 5.386040 4.647944 7.184672 2.146038 1.095311 8.429555 7.650630 8.604711 7.449704 9.663955 8.807889 9.837060 4.365422 2.506853 6.024337 4.763536 2.481773 0.000000 5.678957 6.790886 4.103799 5.116293 4.912988 6.479551 3.482422 2.189935 2.709842 4.647675 3.973884 6.353959 6.986967 3.460184 1.096309 2.157061 5.401649 4.650524 6.207315 5.897809 4.938133 7.246796 2.453408 5.619887 7.074490 8.079987 0.000000 7.730850 8.758034 5.903141 7.192852 6.220555 8.430383 3.972699 3.457674 4.652585 5.397550 3.482259 7.671631 8.604889 2.190551 2.157112 1.096320 4.651258 2.704540 4.898011 4.100082 7.214184 9.304537 4.787204 6.051469 8.112598 9.659131 2.496727 0.000000 7.066742 7.509404 5.141800 6.541824 4.052994 6.937056 2.787996 4.218359 5.185436 2.704717 2.192083 4.722043 6.078682 3.461946 4.975139 4.685278 1.094259 3.917325 2.151516 3.434277 7.296079 7.895299 6.228099 2.022919 4.338257 6.740346 6.056334 5.623271 0.000000 0.991203 4.464674 2.517306 2.033438 3.428690 3.255506 4.715470 4.104418 2.990845 4.405094 6.049994 3.960608 3.893644 6.708665 5.063446 6.260836 6.993232 8.073864 8.288410 8.774634 2.520124 3.388494 3.040349 5.264245 4.872977 4.772067 5.066130 7.082377 6.875749 0.000000 9.296625 10.190215 7.314555 8.768597 7.167594 9.814355 4.686849 4.915655 6.322800 5.980121 3.471566 8.480292 9.638177 2.179961 4.081877 2.703725 3.919897 1.096550 3.439405 2.170053 9.011041 10.765479 6.766761 6.227205 8.618024 10.596573 4.783976 2.448481 5.013871 8.698074 0.000000 4.178974 0.992360 3.192257 2.840816 3.399813 2.029534 5.283709 5.122616 4.157761 4.499946 6.594051 3.137314 2.532535 7.528893 6.306757 7.377456 7.240049 8.836013 8.571723 9.300151 2.978943 2.867263 4.522670 5.037005 3.958786 3.066684 6.521676 8.306297 6.867212 4.860257 9.602160 0.000000 9.375396 9.877238 7.416349 8.878414 6.463244 9.371842 4.707386 5.954396 7.184134 5.071328 3.457281 7.191180 8.546134 3.933366 6.209439 5.378826 2.166227 3.430831 1.095434 2.186485 9.550057 10.342486 8.119792 4.491744 6.759801 9.187854 7.286438 5.975456 2.470026 9.063812 4.343653 9.180392 0.000000 10.325269 11.035263 8.300377 9.814209 7.717603 10.602191 5.427498 6.236112 7.647585 6.338556 3.961825 8.767575 10.071336 3.456182 5.893178 4.663871 3.441608 2.170262 2.188765 1.095266 10.279216 11.587831 8.354411 6.141619 8.586686 10.876191 6.815517 4.796851 4.331167 9.837846 2.507439 10.355957 2.516959 0.000000 C18H14O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,15,12,13,10,9,14,8,5,11,7,3,6,4,2,1/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:34OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;;s7;s3s8;s5s7;s7;s5;s6s12;s11;s8;s14s15;s11;s14;s17;s18s19;s4;s6;s9;s10;s12;s13;s15;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8872959 0.1817340 0.1611067 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= 57078 LenC2= 9709 LenP2D= 31951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.404707951667 -843.477929017513 -0.073221065846 -843.628737296812 -0.150808279299 -843.651703144048 -0.022965847236 -843.659005883287 -0.007302739239 -843.661478590514 -0.002472707227 -843.661495225337 -0.000016634823 -843.661515269949 -0.000020044612 -843.661533332869 -0.000018062920 -843.661532966651 0.000000366218 -843.661533645480 -0.000000678829 -843.661533689906 -0.000000044426 -843.661533715432 -0.000000025526 -843.661533716615 -0.000000001183 -843.661533716683 -0.000000000068 -843.661533716666 0.000000000017 -843.661533717 16 8.394199993202e+02 -4.762012252532e+03 1.679939939547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 4160749568 MDV= 3819796760 LenX= 3819796760 LenY= 3819744335 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789207. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.31D+03 2.72D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.02D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.40D+00 9.94D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.16D-04 1.60D-03. 82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.19D-07 3.41D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.35D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.60D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.954 -2.015 204.776 -2.508 7.597 98.149 773.879 -7.352 451.831 -6.325 27.602 162.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1977.800S 2017-05-17T02:20:23.000+02:00 -18.76128 -18.76118 -9.95670 -9.95439 -9.93016 -9.92817 -9.92777 -9.92763 -9.92567 -9.92331 -9.91878 -9.91686 -9.91671 -9.91593 -9.91559 -9.91552 -9.91500 -9.91464 -9.91423 -9.91161 -0.93218 -0.92020 -0.81412 -0.78848 -0.75678 -0.72871 -0.71693 -0.69305 -0.68179 -0.66135 -0.64655 -0.59384 -0.57845 -0.56454 -0.55385 -0.54084 -0.51010 -0.48438 -0.47803 -0.46726 -0.45325 -0.43913 -0.42677 -0.42130 -0.40726 -0.39605 -0.39308 -0.38844 -0.38686 -0.37130 -0.36982 -0.36725 -0.36278 -0.34561 -0.34101 -0.32846 -0.31819 -0.30839 -0.29991 -0.29488 -0.28972 -0.27851 -0.26880 -0.25923 -0.23096 -0.22404 -0.22055 -0.21236 -0.19507 -0.08955 -0.07684 -0.05744 -0.02517 -0.00715 0.03034 0.04792 0.06392 0.07614 0.08322 0.09680 0.10308 0.10669 0.11309 0.11692 0.12353 0.12456 0.13327 0.13819 0.14123 0.14459 0.14679 0.17661 0.18441 0.18789 0.19641 0.20087 0.20555 0.21052 0.21566 0.21998 0.23217 0.23474 0.24770 0.25124 0.26112 0.26661 0.27781 0.28108 0.28569 0.29985 0.30409 0.30818 0.31554 0.31841 0.32922 0.33015 0.34105 0.34317 0.34734 0.34981 0.35163 0.35809 0.35947 0.37026 0.37175 0.37739 0.38125 0.38443 0.38727 0.38864 0.39980 0.40164 0.40395 0.40713 0.41889 0.42316 0.42885 0.44596 0.46260 0.47200 0.47664 0.47830 0.48847 0.49233 0.50054 0.51990 0.53136 0.53413 0.54425 0.55362 0.55943 0.58356 0.59583 0.60024 0.61618 0.61869 0.62374 0.64544 0.65533 0.66184 0.66663 0.67597 0.69204 0.71323 0.72118 0.76788 0.78567 0.79669 0.81183 0.83317 0.86246 0.87149 0.87578 0.90769 0.92083 0.92756 0.93400 0.94141 0.94972 0.97209 0.98427 0.99088 0.99538 1.00203 1.00872 1.04403 1.05056 1.05319 1.08917 1.10347 1.13894 1.15953 1.17012 1.18558 1.19727 1.21515 1.22581 1.24857 1.27296 1.31290 1.32453 1.38305 1.40361 1.43510 1.44236 1.49841 1.68169 1.73287 22.24942 22.43447 22.47319 22.51428 22.56553 22.56765 22.58043 22.62751 22.63914 22.65103 22.67995 22.70948 22.72600 22.75840 22.76019 22.77777 22.78577 22.81224 41.50518 41.51613 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441453 -0.437472 0.296410 -0.310796 0.405482 -0.187131 0.232975 0.453266 -0.678031 -0.613808 0.198145 -0.380463 -0.231496 0.421943 -0.494504 -0.476256 -0.368085 -0.431436 -0.258736 -0.247537 0.237361 0.262755 0.252353 0.231366 0.236018 0.236591 0.242755 0.237459 0.224822 0.344456 0.241307 0.340933 0.229551 0.231259 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 -0.096998 -0.096539 0.296410 -0.073435 0.405482 0.075625 0.232975 0.453266 -0.425678 -0.382442 0.198145 -0.144444 0.005094 0.421943 -0.251749 -0.238797 -0.143263 -0.190130 -0.029185 -0.016278 0.00000 -1.50081104e+00 -1.07915805e-01 1.82673370e-02 3.77954340e+02 -2.01477328e+00 2.04776081e+02 -2.50823396e+00 7.59677924e+00 9.81489858e+01 -12.5915 -4.1213 -0.0004 0.0001 0.0004 5.4541 43.7955 53.7178 83.5976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7684 53.7000 83.5926 136.7353 138.4654 150.3684 197.9873 226.4557 236.2982 248.5441 296.9942 315.4079 343.9559 345.2760 370.0770 403.6792 433.4213 441.3466 477.0691 492.5798 522.9469 529.5260 539.5697 559.5352 584.9319 612.3954 638.8755 693.4208 716.7507 739.5149 753.4817 758.7229 770.9727 791.5540 807.0202 832.5272 857.0964 872.2541 881.1755 886.6990 912.5026 918.5520 937.2236 953.4914 959.0503 968.1638 980.3237 983.4586 993.5095 1037.2591 1055.8058 1102.3942 1147.5769 1161.8112 1164.6617 1178.0642 1183.7920 1205.1497 1214.4654 1231.5840 1236.4212 1266.2779 1272.1560 1286.5083 1301.4129 1330.1242 1338.3180 1347.7345 1379.8304 1394.6179 1407.3969 1410.7665 1432.4307 1446.4440 1469.3348 1508.8060 1515.1113 1568.9294 1609.2222 1623.1098 1626.9953 1635.6697 2986.3890 3071.6702 3106.9800 3112.5127 3120.1127 3123.2353 3132.7948 3138.7349 3144.8809 3151.9758 3154.4637 3166.6179 3540.4932 3560.0715 5.9619 4.9563 4.9832 4.6462 5.5312 5.0412 4.7003 2.6356 3.0199 1.6038 3.9887 1.1494 3.7190 5.2421 5.2465 3.1385 3.1146 4.8349 5.4235 4.5222 6.6100 3.4515 3.8607 3.7232 3.8002 6.2122 6.0517 3.8743 5.8810 2.7713 5.4054 1.2960 3.1619 2.2572 2.2089 1.4733 3.3805 3.5038 4.1335 1.7017 1.7309 1.9959 4.2635 4.0530 1.4289 4.2100 1.3285 1.3898 1.3709 2.2968 2.3143 2.1444 1.6822 1.1490 1.4210 1.0872 1.1600 1.2515 1.5060 1.8857 1.9347 2.0804 1.3553 1.5353 1.8044 2.1658 1.6959 1.1830 2.3497 3.4967 2.5946 2.8202 3.0058 3.4848 3.3488 3.8404 4.0983 7.2399 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