Gaussian 09 GINC-KIMIK2068 CBGUSER 000266992 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7843.inp" -scrdir="/scratch/" chk=000266992.chk nprocshared=4 mem=3GB #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 000266992 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 10 12 5 6 13 14 9 15 16 10 17 18 8 10 19 20 11 21 22 12 23 24 25 26 1.4602 1.3764 1.2106 1.2111 1.5342 1.5332 1.1076 1.1124 1.5347 1.1136 1.1093 1.5155 1.1106 1.1111 1.5328 1.5216 1.1099 1.1101 1.5273 1.1143 1.1088 1.503 1.1113 1.1108 1.105 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 13 4 4 4 9 9 15 4 4 4 10 10 17 8 8 8 10 10 19 7 7 7 11 11 21 5 5 5 12 12 23 2 2 6 1 1 1 8 8 25 1 1 3 1 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 6 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 7 7 8 25 26 25 26 26 3 9 9 117.7729 114.5384 110.0543 108.0833 108.8942 108.6567 106.2819 114.6028 109.6529 108.7349 109.421 108.6604 105.3545 112.3589 110.1257 109.3493 111.6485 108.148 104.9 111.1284 109.8255 110.3428 108.0068 111.7132 105.6419 113.3303 109.4412 109.7515 109.7083 108.7993 105.5134 110.9961 109.6929 110.9665 109.5898 109.0622 106.4209 122.3524 121.3921 116.2371 108.6815 101.9945 109.5677 112.3966 113.1457 110.4363 121.7577 109.7138 128.5269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 10 10 10 19 19 19 20 20 20 8 8 19 19 20 20 7 7 7 21 21 21 22 22 22 5 5 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 25 26 3 9 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 12 23 24 12 23 24 12 23 24 2 7 2 7 2 7 11 21 22 11 21 22 11 21 22 2 6 2 6 2 6 1 25 26 1 25 26 1 25 26 1 3 1 3 1 3 -95.8369 145.2803 28.2568 -11.0742 168.5032 63.9665 -59.5279 -174.2377 -59.0995 177.4061 62.6963 -174.7681 61.7375 -52.9723 55.0252 -70.1149 175.1178 178.7138 53.5738 -61.1935 -65.9247 168.9353 54.168 -74.5429 164.2054 46.9027 49.0756 -72.1762 170.5211 163.6207 42.3689 -74.9338 41.9246 -139.6158 166.226 -15.3144 -78.8619 99.5977 -94.8188 27.9805 143.3277 145.7348 -91.4659 23.8813 29.6727 152.472 -92.1808 -53.9353 127.5891 66.5912 -111.8844 -177.6487 3.8757 67.7745 179.8986 -54.1658 -54.8769 57.2472 -176.8172 -169.8415 -57.7174 68.2182 -63.8548 115.686 57.4575 -123.0017 173.5896 -6.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4903 LenP2D= 17358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.38D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00263 0.00359 0.00443 0.00880 0.01108 0.01613 0.02445 0.03079 0.03250 0.03614 0.03817 0.03850 0.04450 0.04662 0.04755 0.04837 0.05185 0.05319 0.05464 0.05883 0.06399 0.07515 0.08411 0.08567 0.08769 0.08874 0.09135 0.09389 0.09801 0.10164 0.10938 0.11464 0.12524 0.12696 0.13174 0.13509 0.15155 0.17527 0.18147 0.22134 0.22684 0.24155 0.24965 0.25212 0.27415 0.27877 0.28571 0.28936 0.29357 0.30276 0.30410 0.30810 0.31902 0.32226 0.32319 0.32349 0.32487 0.32528 0.32537 0.32602 0.32633 0.32736 0.32780 0.32866 0.32983 0.33167 0.33456 0.37703 0.50410 0.82612 0.99487 RFO step: Lambda=-4.82505261D-08. 1 2 0.00099396 0.00000065 0.00000196 0.00000190 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 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 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 2.81933 2.65116 2.38323 2.36763 2.92885 2.92465 2.09484 2.08952 2.93256 2.08520 2.09257 2.89504 2.08936 2.10214 2.93831 2.90587 2.09243 2.08890 2.89871 2.08929 2.09324 2.87566 2.09488 2.08733 2.08602 2.08860 2.06685 2.00970 1.91474 1.88072 1.89037 1.89202 1.87156 2.01412 1.91090 1.88407 1.90601 1.87860 1.86412 1.99113 1.95155 1.90161 1.91654 1.85898 1.83499 1.94976 1.88476 1.92887 1.87115 1.93963 1.88681 1.97873 1.89314 1.91307 1.92239 1.87883 1.87502 2.01120 1.89542 1.94799 1.86622 1.86783 1.86858 2.12271 2.09655 2.06343 1.88993 1.85300 1.89625 1.94261 1.96469 1.91325 2.15069 1.93145 2.20103 -2.18761 2.00788 -0.04864 -0.08792 3.06092 1.04806 -1.11029 -3.13336 -1.08936 3.03547 1.01240 -3.12148 1.00336 -1.01972 1.05234 -1.13567 3.12682 -3.08041 1.01476 -1.00593 -1.05515 3.04003 1.01934 -1.21450 2.97639 0.92049 0.94642 -1.14588 3.08140 2.96395 0.87165 -1.18425 0.49720 -2.67815 2.70361 -0.47175 -1.60133 1.50650 -1.30557 0.83554 2.87789 2.92418 -1.21789 0.82445 0.86365 3.00477 -1.23607 -1.08046 2.09437 0.98113 -2.12723 3.03954 -0.06882 1.06071 3.09116 -1.03600 -1.06414 0.96631 3.12234 -3.10343 -1.07297 1.08305 -0.74971 2.39938 1.35857 -1.77552 -2.92710 0.22199 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00022 -0.00005 0.00003 0.00001 -0.00007 0.00014 0.00003 0.00001 0.00014 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00010 0.00018 0.00001 -0.00001 -0.00013 -0.00001 -0.00006 0.00015 0.00002 -0.00007 -0.00011 0.00000 0.00001 0.00000 -0.00004 -0.00024 0.00015 0.00007 0.00007 0.00018 -0.00007 -0.00009 -0.00006 0.00013 -0.00011 0.00017 0.00002 -0.00012 0.00007 -0.00015 0.00000 -0.00017 -0.00017 -0.00008 0.00016 0.00019 0.00010 -0.00008 -0.00008 0.00015 0.00018 -0.00009 -0.00005 -0.00005 -0.00003 0.00005 0.00011 -0.00009 -0.00002 0.00070 0.00073 0.00074 0.00030 0.00016 -0.00014 -0.00013 -0.00010 -0.00012 -0.00010 -0.00008 -0.00004 -0.00003 0.00000 0.00007 -0.00010 -0.00001 0.00012 -0.00005 0.00003 -0.00004 -0.00020 -0.00012 0.00068 0.00071 0.00074 0.00073 0.00075 0.00079 0.00068 0.00071 0.00074 0.00049 0.00027 0.00056 0.00033 0.00074 0.00052 0.00014 0.00036 0.00030 0.00016 0.00037 0.00031 0.00038 0.00059 0.00053 -0.00059 -0.00037 -0.00061 -0.00039 -0.00071 -0.00049 -0.00003 -0.00007 -0.00006 -0.00022 -0.00026 -0.00025 -0.00017 -0.00021 -0.00020 -0.00111 -0.00126 -0.00132 -0.00146 -0.00104 -0.00119 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00011 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00007 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00006 -0.00010 0.00016 -0.00009 0.00009 -0.00004 -0.00001 0.00013 -0.00002 0.00011 -0.00006 -0.00011 -0.00006 -0.00002 0.00000 0.00020 -0.00006 0.00010 -0.00023 0.00011 -0.00015 -0.00001 0.00001 0.00001 0.00002 0.00022 0.00016 -0.00020 0.00000 -0.00014 -0.00007 -0.00017 -0.00008 0.00003 0.00019 -0.00004 0.00009 0.00013 -0.00002 -0.00010 -0.00002 0.00004 -0.00003 -0.00002 -0.00007 0.00010 0.00004 -0.00018 0.00014 -0.00002 -0.00001 -0.00013 -0.00037 -0.00050 0.00079 0.00079 0.00081 0.00062 0.00063 0.00064 0.00060 0.00060 0.00062 -0.00026 -0.00016 -0.00001 -0.00005 0.00004 0.00020 -0.00005 0.00005 0.00021 0.00036 0.00029 0.00021 0.00038 0.00031 0.00023 0.00023 0.00015 0.00007 -0.00026 0.00008 -0.00033 0.00002 -0.00057 -0.00022 -0.00013 0.00013 0.00004 -0.00011 0.00015 0.00006 -0.00005 0.00022 0.00012 -0.00060 -0.00094 -0.00071 -0.00105 -0.00067 -0.00101 0.00099 0.00101 0.00108 0.00062 0.00065 0.00072 0.00078 0.00081 0.00088 -0.00118 -0.00131 -0.00125 -0.00138 -0.00107 -0.00120 0.00017 -0.00008 -0.00001 -0.00001 -0.00004 0.00014 0.00001 0.00002 0.00025 0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00009 0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00007 -0.00004 -0.00004 -0.00006 -0.00001 -0.00001 0.00005 0.00009 0.00017 -0.00009 -0.00004 -0.00006 -0.00008 0.00028 0.00000 0.00003 -0.00017 -0.00012 -0.00005 -0.00002 -0.00004 -0.00005 0.00009 0.00017 -0.00016 0.00030 -0.00022 -0.00010 -0.00005 0.00014 -0.00009 0.00040 0.00018 -0.00032 0.00006 -0.00029 -0.00007 -0.00033 -0.00025 -0.00005 0.00035 0.00015 0.00019 0.00005 -0.00010 0.00005 0.00016 -0.00006 -0.00008 -0.00007 -0.00010 0.00016 0.00015 -0.00026 0.00011 0.00068 0.00072 0.00061 -0.00007 -0.00033 0.00065 0.00066 0.00070 0.00051 0.00052 0.00056 0.00056 0.00058 0.00062 -0.00019 -0.00026 -0.00002 0.00006 -0.00001 0.00023 -0.00008 -0.00016 0.00009 0.00104 0.00099 0.00095 0.00111 0.00106 0.00102 0.00090 0.00085 0.00081 0.00022 0.00034 0.00023 0.00035 0.00017 0.00029 0.00001 0.00049 0.00034 0.00004 0.00052 0.00037 0.00033 0.00081 0.00066 -0.00119 -0.00131 -0.00132 -0.00144 -0.00138 -0.00150 0.00096 0.00095 0.00102 0.00040 0.00039 0.00046 0.00062 0.00060 0.00068 -0.00230 -0.00257 -0.00257 -0.00284 -0.00211 -0.00238 2.81949 2.65108 2.38322 2.36763 2.92881 2.92479 2.09485 2.08954 2.93281 2.08522 2.09258 2.89498 2.08932 2.10215 2.93840 2.90588 2.09243 2.08893 2.89865 2.08925 2.09330 2.87562 2.09484 2.08727 2.08601 2.08860 2.06690 2.00979 1.91491 1.88063 1.89033 1.89197 1.87149 2.01439 1.91090 1.88410 1.90584 1.87848 1.86407 1.99111 1.95151 1.90156 1.91663 1.85915 1.83483 1.95005 1.88454 1.92877 1.87109 1.93977 1.88672 1.97914 1.89332 1.91276 1.92245 1.87854 1.87495 2.01086 1.89517 1.94794 1.86657 1.86799 1.86877 2.12276 2.09645 2.06348 1.89009 1.85295 1.89617 1.94254 1.96459 1.91341 2.15084 1.93118 2.20114 -2.18692 2.00860 -0.04803 -0.08798 3.06059 1.04871 -1.10962 -3.13266 -1.08885 3.03600 1.01296 -3.12092 1.00393 -1.01910 1.05215 -1.13593 3.12680 -3.08035 1.01475 -1.00570 -1.05523 3.03988 1.01943 -1.21346 2.97738 0.92143 0.94753 -1.14482 3.08242 2.96485 0.87250 -1.18344 0.49743 -2.67781 2.70383 -0.47140 -1.60115 1.50680 -1.30556 0.83603 2.87822 2.92422 -1.21737 0.82482 0.86399 3.00558 -1.23541 -1.08165 2.09306 0.97981 -2.12866 3.03816 -0.07032 1.06167 3.09211 -1.03497 -1.06374 0.96671 3.12280 -3.10281 -1.07237 1.08373 -0.75201 2.39681 1.35600 -1.77836 -2.92921 0.21961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.003680 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.810512e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 10 12 5 6 13 14 9 15 16 10 17 18 8 10 19 20 11 21 22 12 23 24 25 26 1.4919 1.4029 1.2611 1.2529 1.5499 1.5477 1.1085 1.1057 1.5518 1.1034 1.1073 1.532 1.1056 1.1124 1.5549 1.5377 1.1073 1.1054 1.5339 1.1056 1.1077 1.5217 1.1086 1.1046 1.1039 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 6 6 13 4 4 4 9 9 15 4 4 4 10 10 17 8 8 8 10 10 19 7 7 7 11 11 21 5 5 5 12 12 23 2 2 6 1 1 1 8 8 25 1 1 3 1 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 6 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 7 7 8 25 26 25 26 26 3 9 9 118.4218 115.1474 109.7064 107.7573 108.3102 108.405 107.2328 115.4004 109.4863 107.9492 109.2064 107.6358 106.806 114.0831 111.8158 108.9542 109.8097 106.5116 105.1372 111.713 107.9887 110.5159 107.2088 111.1324 108.1064 113.3731 108.469 109.6109 110.1449 107.6488 107.4307 115.2332 108.5996 111.6117 106.9263 107.019 107.0619 121.6222 120.1236 118.2259 108.2847 106.1692 108.6472 111.3035 112.5686 109.6212 123.2253 110.6637 126.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 10 10 10 19 19 19 20 20 20 8 8 19 19 20 20 7 7 7 21 21 21 22 22 22 5 5 23 23 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 25 26 3 9 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 12 23 24 12 23 24 12 23 24 2 7 2 7 2 7 11 21 22 11 21 22 11 21 22 2 6 2 6 2 6 1 25 26 1 25 26 1 25 26 1 3 1 3 1 -125.3406 115.043 -2.7866 -5.0372 175.3776 60.0496 -63.6147 -179.5284 -62.4158 173.9199 58.0062 -178.8475 57.4881 -58.4255 60.2945 -65.0691 179.1536 -176.4948 58.1416 -57.6357 -60.4554 174.181 58.4037 -69.5856 170.5344 52.74 54.2259 -65.6541 176.5515 169.8217 49.9417 -67.8528 28.4877 -153.4467 154.9052 -27.0292 -91.7494 86.3163 -74.8039 47.873 164.8907 167.5431 -69.78 47.2378 49.4837 172.1606 -70.8216 -61.9059 119.9985 56.2146 -121.8811 174.1526 -3.943 60.7741 177.1106 -59.3582 -60.9709 55.3657 178.8969 -177.8135 -61.4769 62.0543 -42.9554 137.4741 77.8405 -101.73 -167.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783394 0.000000 2.261863 4.620656 0.000000 3.817744 2.905569 3.753869 0.000000 2.903736 3.286396 3.465240 1.534177 0.000000 3.624770 2.392879 3.224495 1.533213 2.580351 0.000000 3.031837 2.387448 3.245454 3.808247 4.058142 2.578985 0.000000 2.427632 2.947545 3.523359 4.582421 4.317885 3.713966 1.532792 0.000000 2.355656 4.310600 2.448145 2.582494 1.534653 3.174768 4.259877 4.374423 0.000000 3.223764 1.210581 3.575778 2.532864 3.035625 1.515524 1.521636 2.519178 3.719782 0.000000 1.460206 3.998265 2.716119 4.783703 4.164228 4.155990 2.556600 1.527268 3.718467 3.395722 0.000000 1.376404 4.078369 1.211110 3.197777 2.503407 3.050941 3.252017 3.262943 1.502990 3.252152 2.428935 0.000000 4.535474 3.960442 4.016970 1.107588 2.178490 2.162707 4.635310 5.504018 2.838245 3.477389 5.560076 3.639964 0.000000 4.574530 2.751650 4.801041 1.112449 2.156561 2.163222 4.290702 5.052217 3.513745 2.819443 5.480630 4.176475 1.776284 0.000000 2.506175 2.675604 3.731650 2.177844 1.113605 2.835655 3.649100 3.632511 2.175266 2.690866 3.637592 2.666787 3.098331 2.499686 0.000000 3.781595 4.054941 4.430958 2.162729 1.109272 3.514423 5.127738 5.313315 2.162176 4.013640 5.120576 3.434949 2.517429 2.425394 1.767706 0.000000 3.419113 3.283699 2.367284 2.180828 2.925818 1.110614 2.638172 3.755885 2.950714 2.184525 3.892766 2.552927 2.461494 3.084498 3.326653 3.921478 0.000000 4.707702 2.835597 4.107035 2.171207 3.522252 1.111098 3.143377 4.486798 4.193045 2.140170 5.107101 4.104775 2.499216 2.451786 3.815650 4.319683 1.761422 0.000000 4.103067 2.746236 4.225629 4.580960 5.027249 3.233633 1.109850 2.176038 5.338246 2.142721 3.434732 4.346865 5.386698 4.907612 4.590729 6.067104 3.383228 3.470320 0.000000 3.078603 3.290844 2.533396 3.939942 4.233807 2.624136 1.110081 2.182831 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.80152 -18.76165 -18.75582 -10.02818 -9.98486 -9.95504 -9.91257 -9.90845 -9.90159 -9.89993 -9.89811 -9.89733 -1.03158 -0.98167 -0.94866 -0.74863 -0.73768 -0.68935 -0.66912 -0.60421 -0.57911 -0.52716 -0.50216 -0.47330 -0.45868 -0.44730 -0.43439 -0.41547 -0.40967 -0.40544 -0.39451 -0.37619 -0.36592 -0.35336 -0.34915 -0.34329 -0.32756 -0.32026 -0.31416 -0.29750 -0.29590 -0.28896 -0.27991 -0.25401 -0.23189 -0.20060 -0.06046 -0.04166 0.06058 0.09133 0.09547 0.09926 0.10533 0.11257 0.12006 0.12722 0.13340 0.13610 0.14871 0.15439 0.15485 0.16794 0.16818 0.18869 0.20008 0.20341 0.21167 0.21294 0.22239 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-0.02864 0.83514 -0.50690 0.04894 1.06967 0.97590 0.03894 -0.22628 0.51917 0.33359 -0.83534 1.01242 -0.25714 0.62445 -0.57424 -0.54375 0.11691 0.00046 -0.15393 1.76165 -1.09454 -1.90155 0.30899 0.37404 -0.61844 0.92144 -0.82842 0.07155 -0.13867 0.10696 0.24489 -0.33977 -0.02164 0.15574 -0.20381 0.59692 -0.00244 -0.08023 -0.10821 -0.01776 0.05906 0.06417 -0.05054 0.01099 0.00493 0.06818 -0.03459 0.01023 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85933 0.94666 0.88573 1.11270 1.14513 1.18793 0.29861 0.32457 0.34987 1.13244 0.85920 0.97427 0.83551 1.10263 1.24886 1.05650 0.33531 0.37882 0.24773 1.13243 0.85922 0.96923 0.84373 1.14913 1.17107 1.09856 0.39415 0.37893 0.23439 1.17428 0.81425 0.72434 0.61914 0.88977 0.89059 0.88139 0.13428 0.16111 0.10755 1.17427 0.81425 0.72277 0.63491 0.89835 0.87617 0.89083 0.13975 0.11437 0.13973 1.17422 0.81414 0.72343 0.66142 0.88256 0.91643 0.89887 0.14222 0.17696 0.16768 1.17423 0.81414 0.72449 0.66675 0.93263 0.86887 0.89477 0.22767 0.08491 0.14837 1.17427 0.81424 0.72669 0.61604 0.87607 0.89509 0.89917 0.09989 0.14048 0.13820 1.17422 0.81417 0.72523 0.65694 0.89346 0.86860 0.93397 0.14387 0.09540 0.18055 1.17462 0.81381 0.79557 0.33764 0.78111 0.89345 0.79372 0.09882 0.03835 0.05838 1.17441 0.81414 0.74892 0.61639 0.78835 0.82245 0.98122 0.04995 0.11260 0.22462 1.17459 0.81382 0.81180 0.22087 0.79007 0.84123 0.83568 0.10366 0.08186 0.06888 0.51382 0.28120 0.50980 0.26509 0.50819 0.23692 0.51363 0.27742 0.50967 0.23125 0.50542 0.25274 0.50649 0.24908 0.50912 0.24280 0.50517 0.24447 0.51087 0.27796 0.50487 0.26209 0.50670 0.27177 0.51505 0.25925 0.50848 0.25132 0.4741 0.6248 0.3682 0.8664 -71.7745 -68.7687 -75.5532 -8.6722 -6.9505 -5.4203 0.2577 3.2634 -3.5211 -8.6722 -6.9505 -5.4203 21.5571 16.5059 -13.1141 2.3075 9.0247 0.9606 -2.3125 -3.7635 -3.8787 3.6487 -956.5686 -1016.3729 -360.0044 13.4597 -22.7822 29.8816 3.3941 1.9556 12.1728 -346.6770 -226.6239 -232.7499 -9.1179 -6.4267 3.4311 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 0 156.09449999999998 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396616 0.000000 2.337564 5.070594 0.000000 3.576126 2.908902 4.097274 0.000000 2.858325 3.297721 3.691280 1.549882 0.000000 3.226306 2.442030 3.663060 1.547659 2.614578 0.000000 2.987965 2.429325 4.056556 3.951406 4.366895 2.634369 0.000000 2.452505 3.054909 3.991529 4.750637 4.660910 3.729625 1.554888 0.000000 2.406373 4.308516 2.476417 2.621775 1.551842 3.197214 4.611657 4.673192 0.000000 2.872676 1.261149 4.114238 2.584040 3.161761 1.531989 1.537721 2.559568 3.827284 0.000000 1.491925 3.867899 2.813841 4.707550 4.266921 3.923405 2.581287 1.533932 3.807337 3.230259 0.000000 1.402933 4.162355 1.252897 3.274277 2.595634 3.102421 3.691316 3.563300 1.521735 3.414945 2.487266 0.000000 4.340382 3.967570 4.313887 1.108539 2.188536 2.168428 4.765027 5.648505 2.898971 3.515381 5.477977 3.708932 0.000000 4.303666 2.717137 5.144940 1.105724 2.161040 2.167600 4.337778 5.187843 3.541524 2.823090 5.387128 4.243463 1.782623 0.000000 2.504680 2.699083 4.026494 2.181905 1.103443 2.895421 4.024270 4.088759 2.180010 2.866742 3.844376 2.806326 3.095553 2.469699 0.000000 3.839052 4.098410 4.564414 2.164750 1.107340 3.538429 5.436365 5.711165 2.162327 4.150419 5.292047 3.507080 2.482708 2.454091 1.774925 0.000000 2.978733 3.294363 2.771747 2.211221 2.942350 1.105639 2.710090 3.675123 2.952196 2.171981 3.557236 2.534816 2.518364 3.101995 3.356483 3.921844 0.000000 4.293894 2.942393 4.528816 2.179700 3.552408 1.112402 3.069235 4.427778 4.205184 2.133804 4.826357 4.136053 2.474710 2.479914 3.881115 4.336563 1.761311 0.000000 4.028897 2.695672 5.142385 4.673722 5.244707 3.340096 1.107266 2.169590 5.652473 2.144320 3.502088 4.794553 5.492266 4.860186 4.836528 6.266899 3.584654 3.482895 0.000000 3.253129 3.330364 3.621104 4.142702 4.665597 2.681051 1.105396 2.200982 4.650131 2.193654 2.768953 3.592366 4.747646 4.715247 4.556506 5.756162 2.359990 2.991444 1.791289 0.000000 2.708268 2.696470 4.694539 4.838300 4.617105 4.057083 2.174679 1.105605 4.875361 2.692882 2.177946 4.013278 5.850643 5.086527 3.827962 5.570709 4.254332 4.786910 2.548490 3.094880 0.000000 3.402185 3.985007 4.666479 5.798524 5.757880 4.663594 2.191073 1.107694 5.680399 3.497972 2.147142 4.449638 6.660047 6.229150 5.191104 6.813551 4.523846 5.237735 2.419155 2.608784 1.784111 0.000000 2.781171 4.990664 3.042517 3.545709 2.175895 4.236266 5.409917 5.204026 1.108561 4.679332 4.185730 2.127642 3.836267 4.324769 2.536293 2.410825 4.030397 5.268930 6.452058 5.531531 5.283622 6.182992 0.000000 3.320255 5.066268 2.593910 2.855948 2.211549 3.477474 5.223889 5.474217 1.104568 4.449622 4.588439 2.125955 2.696737 3.855488 3.109149 2.571823 3.067059 4.316697 6.258540 5.066548 5.803348 6.437667 1.779751 0.000000 2.088448 4.613014 3.466841 5.579761 4.911342 4.946580 3.541012 2.191311 4.371739 4.177392 1.103874 3.136917 6.374936 6.218436 4.370804 5.843040 4.614767 5.886050 4.340117 3.811976 2.506862 2.508331 4.489992 5.220172 0.000000 2.121758 4.573905 2.318039 5.015146 4.721906 4.089905 2.867815 2.208129 4.017323 3.690408 1.105241 2.520578 5.614690 5.827532 4.529963 5.766191 3.448011 4.896466 3.800101 2.608692 3.115714 2.531459 4.489711 4.574121 1.805404 0.000000 1.0930687 0.9956331 0.6471723 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4881 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.61D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -575.996130284608 -576.093872942548 -0.097742657940 -576.184145873226 -0.090272930678 -575.606157065123 0.577988808103 -576.230145294831 -0.623988229708 -576.284333274779 -0.054187979948 -576.289088479218 -0.004755204440 -576.289272392196 -0.000183912977 -576.289292861807 -0.000020469611 -576.289295355571 -0.000002493764 -576.289232150079 0.000063205492 -576.289232695326 -0.000000545247 -576.289232619476 0.000000075849 -576.289232727525 -0.000000108048 -576.289232734714 -0.000000007189 -576.289232735040 -0.000000000326 -576.289232735098 -0.000000000058 -576.289232735105 -0.000000000008 -576.289232735113 -0.000000000008 -576.289232735 19 5.741526098237e+02 -2.901640711513e+03 9.737125660612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86508041e-01 2.45823548e-01 1.44847008e-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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001214085 -0.007027831 -0.018512523 -0.032163395 -0.031655010 -0.060091778 0.002398883 0.018544706 0.064939222 -0.001046476 -0.016308165 -0.003224902 -0.002661191 -0.006291267 -0.014355658 0.009010131 -0.001585149 0.014505097 -0.002868713 0.005445071 0.013861471 -0.011360528 0.011116453 -0.010516975 0.016000871 -0.002266451 0.002126396 0.026184522 0.027626072 0.060749378 -0.003535610 0.012458409 -0.006961394 0.012803069 -0.013309857 -0.043494901 0.000640018 0.000246140 0.000227030 0.001610571 0.002929461 0.001009759 0.004265034 -0.001785616 0.002891677 -0.000089031 0.000220025 0.002112914 -0.005016794 -0.002146533 -0.003194552 -0.001181396 -0.000744454 -0.001771338 -0.000380237 -0.001762271 -0.003489067 -0.002313615 -0.002392098 -0.003620974 0.000974747 0.002067277 0.004165413 0.002467817 0.001729991 -0.000024242 -0.004347531 0.000830976 0.001395545 -0.003557794 0.001680808 -0.001446666 -0.005254716 0.002368845 0.003104277 -0.001792720 0.000010469 -0.000383210 0.064939222 0.016064032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.303898308295 -576.303919794376 -0.000021486081 -576.303919106017 0.000000688359 -576.303919937933 -0.000000831916 -576.303919969190 -0.000000031256 -576.303919972610 -0.000000003420 -576.303919972829 -0.000000000219 -576.303919972892 -0.000000000063 -576.303919972893 -0.000000000002 -576.303919973 9 5.735102614460e+02 -2.870262814135e+03 9.584944702322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.806568 -18.762680 -18.752241 -10.031511 -9.988865 -9.958671 -9.915284 -9.914948 -9.911128 -9.906754 -9.899281 -9.898084 -1.007248 -0.948872 -0.931726 -0.741746 -0.734729 -0.687024 -0.666122 -0.606270 -0.577075 -0.527174 -0.506133 -0.470752 -0.452392 -0.438146 -0.433215 -0.410891 -0.409370 -0.399921 -0.392610 -0.368199 -0.364445 -0.352651 -0.346627 -0.337600 -0.333383 -0.321323 -0.306253 -0.296122 -0.293040 -0.286869 -0.284292 -0.256382 -0.228907 -0.198544 -0.064827 -0.047485 0.044625 0.079001 0.092531 0.093968 0.106255 0.111619 0.115834 0.126770 0.134443 0.140095 0.146985 0.150070 0.160707 0.167532 0.168010 0.175344 0.187236 0.188540 0.198457 0.207902 0.212935 0.219565 0.223477 0.230352 0.252470 0.267100 0.277699 0.294763 0.296102 0.308518 0.315754 0.322553 0.337939 0.346591 0.355173 0.377524 0.389286 0.397012 0.410502 0.418954 0.432922 0.445597 0.460777 0.470453 0.478574 0.491318 0.501451 0.513837 0.529734 0.556028 0.579375 0.581423 0.654533 0.661010 0.683269 0.699052 0.761756 0.790417 0.807512 0.836967 0.870285 0.889094 0.893310 0.922765 0.933223 0.955076 0.987763 0.993136 1.022649 1.038478 1.054044 1.094454 1.098190 1.108813 1.133451 1.139290 1.143033 1.159487 1.162630 1.195120 1.279050 1.334424 1.351900 1.391350 1.442480 1.692142 1.720543 1.760101 22.395052 22.432042 22.508081 22.541681 22.612877 22.624939 22.640456 22.659121 22.673691 41.518555 41.550409 41.562591 29.115729 29.116830 29.116760 15.957068 15.957162 15.958804 15.957758 15.956152 15.956114 15.955709 15.958569 15.958281 2.483437 2.628149 2.810318 1.418172 1.479224 1.473261 1.574034 1.478597 1.600849 1.399753 1.614752 1.519935 1.107131 1.273645 1.123271 1.812911 1.373479 1.242723 1.376241 1.616357 1.513516 1.275151 1.553319 1.390077 1.368176 1.637475 1.438896 1.475309 1.758649 1.589017 1.413051 2.303569 2.394185 2.273566 2.023595 2.268101 2.095175 1.299832 1.192590 1.081157 1.174494 1.127918 1.213078 1.287498 1.431412 1.119548 1.250873 1.325074 1.252032 1.307450 1.280801 1.802633 1.417894 1.704134 1.392976 1.539820 1.417638 1.348125 1.365250 1.288403 1.435882 1.489988 1.420152 1.318252 1.544066 1.545459 1.675994 1.516367 2.042768 1.595515 1.738438 2.137322 2.596661 2.409945 1.639216 2.546994 2.307494 2.116148 2.047786 2.174151 2.438118 2.240434 2.313774 2.364090 2.504037 1.896073 1.876342 2.012576 2.184763 1.977149 2.765304 2.360828 2.362149 2.616306 2.684584 2.794846 2.681161 2.944980 2.885800 2.853100 2.932366 3.016540 2.849578 2.911649 2.990247 2.952668 2.863047 2.756893 2.691682 2.693720 2.667290 2.686387 2.670787 2.748318 2.753220 2.769828 2.979542 2.829568 2.777955 2.868093 2.921323 5.146189 5.285467 5.200136 57.413114 57.411639 57.407363 57.410178 57.397909 57.388426 57.382819 57.379834 57.378927 105.847528 105.841732 105.842382 5.735102614460D+02 PT1646.600S Sat Mar 3 05:27:47 2018 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.242852 -0.171272 -0.230833 -0.396703 -0.405412 -0.557934 -0.536811 -0.380130 -0.486421 0.214525 -0.333057 0.257544 0.204982 0.225109 0.254882 0.208951 0.259081 0.241840 0.244432 0.248073 0.250354 0.211174 0.233045 0.221528 0.225699 0.240206 0.00000 -9.95867 -9.91528 -9.91495 -9.91113 -9.90675 -9.89928 -9.89808 -1.00725 -0.94887 -0.93173 -0.74175 -0.73473 -0.68702 -0.66612 -0.60627 -0.57707 -0.52717 -0.50613 -0.47075 -0.45239 -0.43815 -0.43322 -0.41089 -0.40937 -0.39992 -0.39261 -0.36820 -0.36445 -0.35265 -0.34663 -0.33760 -0.33338 -0.32132 -0.30625 -0.29612 -0.29304 -0.28687 -0.28429 -0.25638 -0.22891 -0.19854 -0.06483 -0.04748 0.04462 0.07900 0.09253 0.09397 0.10626 0.11162 0.11583 0.12677 0.13444 0.14010 0.14699 0.15007 0.16071 0.16753 0.16801 0.17534 0.18724 0.18854 0.19846 0.20790 0.21293 0.21957 0.22348 0.23035 0.25247 0.26710 0.27770 0.29476 0.29610 0.30852 0.31575 0.32255 0.33794 0.34659 0.35517 0.37752 0.38929 0.39701 0.41050 0.41895 0.43292 0.44560 0.46078 0.47045 0.47857 0.49132 0.50145 0.51384 0.52973 0.55603 0.57938 0.58142 0.65453 0.66101 0.68327 0.69905 0.76176 0.79042 0.80751 0.83697 0.87029 0.88909 0.89331 0.92276 0.93322 0.95508 0.98776 0.99314 1.02265 1.03848 1.05404 1.09445 1.09819 1.10881 1.13345 1.13929 1.14303 1.15949 1.16263 1.19512 1.27905 1.33442 1.35190 1.39135 1.44248 1.69214 1.72054 1.76010 22.39505 22.43204 22.50808 22.54168 22.61288 22.62494 22.64046 22.65912 22.67369 41.51856 41.55041 41.56259 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 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 -18.80657 -18.76268 -18.75224 -10.03151 -9.98887 -9.95867 -9.91528 -9.91495 -9.91113 -9.90675 -9.89928 -9.89808 -1.00725 -0.94887 -0.93173 -0.74175 -0.73473 -0.68702 -0.66612 -0.60627 -0.57707 -0.52717 -0.50613 -0.47075 -0.45239 -0.43815 -0.43322 -0.41089 -0.40937 -0.39992 -0.39261 -0.36820 -0.36445 -0.35265 -0.34663 -0.33760 -0.33338 -0.32132 -0.30625 -0.29612 -0.29304 -0.28687 -0.28429 -0.25638 -0.22891 -0.19854 -0.06483 -0.04748 0.04462 0.07900 0.09253 0.09397 0.10626 0.11162 0.11583 0.12677 0.13444 0.14010 0.14699 0.15007 0.16071 0.16753 0.16801 0.17534 0.18724 0.18854 0.19846 0.20790 0.21293 0.21957 0.22348 0.23035 0.25247 0.26710 0.27770 0.29476 0.29610 0.30852 0.31575 0.32255 0.33794 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85928 0.94919 0.90366 1.07606 1.14272 1.19589 0.26847 0.34994 0.39658 1.13253 0.85914 0.97621 0.86410 1.13299 1.19634 1.03969 0.37746 0.38348 0.25380 1.13253 0.85914 0.97531 0.85708 1.17854 1.14963 1.04926 0.41218 0.35600 0.28151 1.17430 0.81426 0.72449 0.62578 0.88493 0.88773 0.88100 0.12423 0.16417 0.10396 1.17429 0.81428 0.72278 0.63919 0.89526 0.86977 0.89304 0.12340 0.10327 0.15160 1.17426 0.81414 0.72481 0.67048 0.87605 0.90964 0.89567 0.14129 0.16561 0.17748 1.17427 0.81418 0.72535 0.67188 0.92431 0.85901 0.89501 0.20205 0.08213 0.15734 1.17430 0.81425 0.72767 0.62515 0.86681 0.88396 0.90900 0.09505 0.13675 0.16450 1.17425 0.81418 0.72666 0.65292 0.89633 0.85366 0.93385 0.16445 0.09210 0.17686 1.17473 0.81384 0.79651 0.36141 0.77869 0.84301 0.79533 0.08600 0.04430 0.03618 1.17443 0.81415 0.74737 0.62501 0.81752 0.78820 0.97431 0.04715 0.09240 0.19541 1.17471 0.81384 0.81346 0.25300 0.77148 0.85451 0.78824 0.10154 0.08052 0.09776 0.51334 0.28859 0.51106 0.26404 0.51016 0.23059 0.51407 0.28692 0.51311 0.23826 0.50487 0.25578 0.50734 0.25595 0.51265 0.27431 0.50865 0.24246 0.51061 0.27618 0.50571 0.26218 0.50846 0.26001 0.51449 0.26163 0.50760 0.25542 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.274205 -0.215741 -0.251178 -0.384871 -0.386877 -0.549441 -0.505532 -0.397427 -0.485251 0.270002 -0.275950 0.250929 0.198069 0.224900 0.259245 0.199004 0.248631 0.239346 0.236704 0.213041 0.248897 0.213206 0.232110 0.231529 0.223877 0.236979 0.00000 -1.13640469e-01 1.98151185e-01 2.77235525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2888 0.5037 0.7047 0.9130 -72.6772 -69.3258 -74.7294 -10.7384 -8.9146 -6.5325 -0.4331 2.9184 -2.4853 -10.7384 -8.9146 -6.5325 4.0265 13.3442 -4.9576 -4.9415 2.0369 -3.3461 -2.0888 -1.8767 -4.3278 0.4761 -1107.9925 -1024.6276 -328.0442 11.4160 -35.3360 28.4181 -20.6157 -0.2494 -8.0912 -379.1829 -252.6643 -231.7872 -25.9590 -15.2348 5.1491 0 -576.30392 5.504E-9 2.016E-5 -0.3220006,2.1697387,-1.8477381,-7.9837371,-6.6277809,-4.8567688 C01 [X(C9H14O3)] -0.1136405 0.1981512 0.2772355 @ 0.000027365 -0.000021302 -0.000005244 -0.000002855 0.000026814 0.000011828 -0.000008265 -0.000024037 0.000007914 0.000014400 -0.000004782 -0.000001913 -0.000051237 -0.000024094 0.000007766 -0.000018598 0.000005236 -0.000053849 0.000002329 -0.000011965 0.000006013 0.000024618 -0.000036044 -0.000025642 0.000050746 0.000045573 -0.000014181 0.000001966 -0.000058849 -0.000015677 0.000004555 0.000039315 -0.000010814 -0.000002750 0.000033401 0.000039079 -0.000014799 -0.000011913 -0.000004284 -0.000001199 -0.000003121 -0.000018505 0.000001128 0.000014703 -0.000006245 0.000004000 0.000010325 -0.000011330 -0.000001824 -0.000009265 0.000013020 0.000005964 0.000010713 0.000021915 0.000000304 0.000012262 -0.000009440 -0.000004220 0.000006275 0.000015977 -0.000002689 0.000021997 0.000018510 0.000002587 0.000020382 0.000028013 -0.000015080 -0.000020504 -0.000010386 -0.000003273 -0.000001547 -0.000010733 -0.000007462 -0.000002439 0.000008272 -0.000005710 -0.000017132 0.000019935 156.09449999999998 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000266992 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8503.inp" -scrdir="/scratch/" chk=000266992-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266992 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000262 0.000084 0.037254 0.011864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.670862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.9541729341 148 344 148 46 46 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 26 26 26 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 0 156.09449999999998 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396616 0.000000 2.337564 5.070593 0.000000 3.576126 2.908902 4.097273 0.000000 2.858324 3.297721 3.691279 1.549882 0.000000 3.226306 2.442030 3.663059 1.547659 2.614578 0.000000 2.987965 2.429324 4.056556 3.951406 4.366895 2.634369 0.000000 2.452505 3.054909 3.991529 4.750637 4.660910 3.729624 1.554887 0.000000 2.406373 4.308516 2.476418 2.621774 1.551841 3.197213 4.611657 4.673192 0.000000 2.872676 1.261149 4.114237 2.584040 3.161761 1.531989 1.537721 2.559567 3.827284 0.000000 1.491925 3.867899 2.813841 4.707550 4.266921 3.923405 2.581287 1.533933 3.807337 3.230259 0.000000 1.402934 4.162355 1.252897 3.274277 2.595633 3.102421 3.691317 3.563300 1.521735 3.414945 2.487266 0.000000 4.340382 3.967571 4.313888 1.108539 2.188536 2.168428 4.765026 5.648505 2.898971 3.515381 5.477978 3.708932 0.000000 4.303666 2.717137 5.144940 1.105724 2.161040 2.167600 4.337778 5.187843 3.541524 2.823090 5.387128 4.243463 1.782623 0.000000 2.504680 2.699084 4.026494 2.181905 1.103443 2.895421 4.024270 4.088759 2.180009 2.866742 3.844377 2.806326 3.095554 2.469699 0.000000 3.839051 4.098410 4.564413 2.164750 1.107340 3.538429 5.436364 5.711164 2.162326 4.150419 5.292047 3.507079 2.482709 2.454091 1.774925 0.000000 2.978734 3.294363 2.771748 2.211221 2.942350 1.105639 2.710090 3.675123 2.952197 2.171980 3.557236 2.534817 2.518363 3.101995 3.356483 3.921844 0.000000 4.293895 2.942393 4.528815 2.179700 3.552408 1.112402 3.069235 4.427777 4.205184 2.133804 4.826357 4.136053 2.474709 2.479914 3.881115 4.336563 1.761310 0.000000 4.028897 2.695672 5.142385 4.673722 5.244707 3.340095 1.107266 2.169590 5.652473 2.144321 3.502089 4.794553 5.492265 4.860186 4.836528 6.266899 3.584654 3.482895 0.000000 3.253130 3.330364 3.621104 4.142702 4.665597 2.681051 1.105397 2.200982 4.650132 2.193654 2.768953 3.592367 4.747647 4.715247 4.556506 5.756163 2.359991 2.991444 1.791289 0.000000 2.708268 2.696470 4.694539 4.838301 4.617106 4.057084 2.174679 1.105606 4.875361 2.692882 2.177947 4.013279 5.850644 5.086527 3.827963 5.570709 4.254333 4.786910 2.548490 3.094881 0.000000 3.402185 3.985006 4.666478 5.798524 5.757879 4.663593 2.191073 1.107693 5.680399 3.497971 2.147142 4.449638 6.660046 6.229149 5.191103 6.813551 4.523845 5.237734 2.419155 2.608783 1.784111 0.000000 2.781171 4.990664 3.042518 3.545708 2.175894 4.236265 5.409917 5.204026 1.108561 4.679331 4.185730 2.127641 3.836267 4.324769 2.536293 2.410825 4.030397 5.268930 6.452058 5.531532 5.283623 6.182991 0.000000 3.320255 5.066269 2.593910 2.855948 2.211548 3.477474 5.223890 5.474217 1.104568 4.449622 4.588439 2.125955 2.696738 3.855489 3.109150 2.571823 3.067060 4.316697 6.258541 5.066548 5.803349 6.437667 1.779751 0.000000 2.088448 4.613013 3.466840 5.579761 4.911341 4.946579 3.541012 2.191311 4.371739 4.177391 1.103874 3.136917 6.374935 6.218435 4.370804 5.843040 4.614767 5.886050 4.340117 3.811976 2.506862 2.508331 4.489992 5.220171 0.000000 2.121758 4.573905 2.318039 5.015146 4.721906 4.089905 2.867816 2.208129 4.017323 3.690408 1.105240 2.520578 5.614690 5.827532 4.529963 5.766190 3.448012 4.896466 3.800101 2.608693 3.115714 2.531459 4.489711 4.574121 1.805403 0.000000 C9H14O3 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 0 156.09449999999998 AuxInfo=1/0/N:4,5,8,6,7,9,11,10,12,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:26OO1O1CCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s5;s2s6s7;s1s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0930687 0.9956331 0.6471723 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= 5050 NPrTT= 25494 LenC2= 4881 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.61D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.002472576848 -576.093488352362 -0.091015775513 -576.155156317123 -0.061667964761 -575.697522332504 0.457633984619 -576.269089523732 -0.571567191228 -576.301135920651 -0.032046396919 -576.303768850490 -0.002632929839 -576.303896286541 -0.000127436052 -576.303902985027 -0.000006698486 -576.303859214380 0.000043770648 -576.303859431650 -0.000000217270 -576.303859393795 0.000000037855 -576.303859492340 -0.000000098545 -576.303859503717 -0.000000011377 -576.303859504630 -0.000000000913 -576.303859504708 -0.000000000078 -576.303859504722 -0.000000000014 -576.303859505 17 5.735106324528e+02 -2.870263219017e+03 9.584945541257e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.07D+02 3.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 2.61D+01 8.09D-01. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 6.80D-02 2.70D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 3.39D-05 4.25D-04. 41 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 2.05D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 1.06D-13 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.628 -3.744 98.371 1.861 4.233 89.543 166.867 -2.683 160.582 9.643 32.389 182.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1026.500S Sat Mar 3 05:33:03 2018 -18.80654 -18.76269 -18.75225 -10.03151 -9.98887 -9.95866 -9.91528 -9.91494 -9.91113 -9.90675 -9.89928 -9.89807 -1.00724 -0.94888 -0.93172 -0.74174 -0.73473 -0.68702 -0.66612 -0.60627 -0.57707 -0.52717 -0.50613 -0.47075 -0.45238 -0.43814 -0.43321 -0.41089 -0.40936 -0.39992 -0.39261 -0.36820 -0.36445 -0.35265 -0.34663 -0.33760 -0.33339 -0.32133 -0.30626 -0.29612 -0.29304 -0.28687 -0.28429 -0.25637 -0.22891 -0.19855 -0.06483 -0.04748 0.04464 0.07898 0.09254 0.09396 0.10626 0.11162 0.11584 0.12678 0.13446 0.14010 0.14699 0.15007 0.16070 0.16753 0.16802 0.17534 0.18724 0.18854 0.19846 0.20790 0.21293 0.21957 0.22348 0.23036 0.25247 0.26709 0.27772 0.29477 0.29613 0.30852 0.31576 0.32256 0.33798 0.34659 0.35517 0.37757 0.38929 0.39703 0.41049 0.41895 0.43293 0.44561 0.46078 0.47046 0.47858 0.49133 0.50146 0.51385 0.52972 0.55602 0.57935 0.58144 0.65453 0.66104 0.68328 0.69906 0.76179 0.79040 0.80751 0.83698 0.87031 0.88909 0.89329 0.92279 0.93326 0.95507 0.98780 0.99313 1.02266 1.03844 1.05404 1.09446 1.09819 1.10882 1.13345 1.13929 1.14304 1.15949 1.16263 1.19511 1.27905 1.33442 1.35190 1.39133 1.44248 1.69213 1.72056 1.76010 22.39506 22.43204 22.50810 22.54169 22.61288 22.62494 22.64046 22.65913 22.67369 41.51858 41.55040 41.56258 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.274193 -0.215750 -0.251095 -0.385160 -0.386760 -0.549414 -0.505430 -0.397588 -0.485110 0.270043 -0.275661 0.250700 0.198100 0.224958 0.259211 0.198995 0.248659 0.239320 0.236701 0.213060 0.248908 0.213205 0.232063 0.231490 0.223836 0.236911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.274193 -0.215750 -0.251095 0.037898 0.071446 -0.061435 -0.055669 0.064524 -0.021556 0.270043 0.185086 0.250700 0.00000 -2.08499169e-01 9.87502591e-02 2.75326323e-01 1.13628493e+02 -3.74379057e+00 9.83709226e+01 1.86146449e+00 4.23283486e+00 8.95426188e+01 -23.4841 -12.3629 -10.4572 -0.0007 -0.0004 0.0004 31.6996 69.3694 91.0774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7573 69.2895 91.0460 164.0320 198.3497 212.5852 230.9601 265.0718 296.9960 318.4098 363.7821 395.4510 446.5388 490.9234 541.0053 559.0535 587.1595 622.5135 734.7871 758.3058 800.1645 807.9540 869.8813 874.2307 896.2703 918.9906 940.6418 963.3170 1014.5890 1031.1194 1065.6088 1077.9709 1089.4302 1120.1457 1133.8218 1165.0568 1195.3147 1200.9148 1215.6860 1231.9524 1250.4722 1271.7280 1320.6422 1325.3006 1342.5610 1347.8396 1352.8565 1355.3553 1362.7592 1443.3922 1447.6814 1453.0950 1453.9221 1459.1849 1472.7136 1475.7638 1623.3858 1635.6653 2958.7053 2986.2248 2990.5733 2991.9584 3000.4502 3006.1563 3014.4476 3031.1931 3053.5334 3056.0802 3062.1868 3065.7869 3082.6837 3087.2872 4.1777 4.2795 6.9812 4.6121 3.4802 2.5198 5.6557 2.2692 2.7394 2.0120 2.4202 2.5525 2.5807 2.6800 2.5033 3.6576 2.9132 3.3219 1.9634 3.5552 2.6759 2.3932 2.3462 1.7848 2.0551 2.2465 2.2383 2.5953 2.6319 1.8793 2.3128 2.1459 1.9059 2.2010 1.5331 1.4561 1.4566 1.5899 1.4453 1.2488 1.1700 1.2890 1.3466 1.3369 1.4814 1.4369 1.4142 1.3846 1.4021 1.0832 1.0893 1.0845 1.0996 1.0853 1.0805 1.0876 7.9629 9.9563 1.0661 1.0634 1.0633 1.0594 1.0602 1.0659 1.0592 1.0931 1.0992 1.0997 1.0983 1.1022 1.0970 1.1074 0.0019 0.0121 0.0341 0.0731 0.0807 0.0671 0.1778 0.0939 0.1424 0.1202 0.1887 0.2352 0.3032 0.3805 0.4317 0.6735 0.5917 0.7585 0.6246 1.2045 1.0094 0.9205 1.0460 0.8037 0.9726 1.1178 1.1669 1.4190 1.5963 1.1772 1.5473 1.4692 1.3328 1.6271 1.1612 1.1645 1.2262 1.3509 1.2585 1.1167 1.0779 1.2283 1.3837 1.3835 1.5733 1.5380 1.5250 1.4986 1.5341 1.3296 1.3451 1.3492 1.3695 1.3615 1.3807 1.3955 12.3642 15.6942 5.4986 5.5870 5.6027 5.5876 5.6233 5.6752 5.6706 5.9175 6.0387 6.0513 6.0676 6.1038 6.1422 6.2190 1.6223 2.1633 3.8793 7.6255 4.7016 1.5701 7.5766 1.7129 3.0823 7.7106 2.1391 5.8740 0.3164 6.1244 0.4897 2.5674 4.1653 4.4208 4.3892 9.3796 6.9242 4.7965 2.5603 2.6309 12.0865 17.9049 13.2423 33.6969 59.6121 36.6298 15.7023 1.3122 51.2855 11.7155 52.6443 49.4063 56.6181 16.9740 25.3963 6.8384 9.7902 35.0582 20.8857 2.1043 19.3595 2.1071 2.2856 1.8980 18.0834 15.7564 12.3732 11.2366 28.1379 18.7386 6.4809 29.4357 57.1101 206.5289 15.9749 21.6245 27.7828 22.4885 22.8147 50.9931 39.7170 2.6625 20.9911 12.8522 2.1164 29.8855 29.3272 20.8381 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.06 0.12 0.05 -0.06 -0.06 0.16 0.20 -0.11 -0.05 0.05 0.07 -0.01 -0.01 0.02 -0.09 0.07 -0.01 -0.13 -0.16 -0.10 -0.02 -0.01 0.00 0.03 0.01 -0.06 -0.05 -0.05 -0.06 0.02 -0.04 0.20 0.07 0.06 -0.02 -0.08 0.11 0.11 -0.01 0.02 0.13 0.00 -0.03 0.01 -0.01 -0.06 0.04 -0.16 0.12 -0.09 -0.10 0.13 0.06 -0.13 -0.19 -0.33 -0.27 -0.30 -0.01 0.02 0.13 -0.06 -0.02 0.00 -0.01 0.01 -0.04 -0.10 0.07 0.04 -0.10 0.04 0.11 0.33 0.06 -0.19 0.29 0.01 -0.15 0.09 -0.08 0.05 -0.05 -0.04 0.27 -0.14 0.00 -0.10 -0.12 0.04 0.03 0.01 0.03 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