Gaussian 09 GINC-KIMIK2064 CBGUSER 000297286 EM64L-G09RevD.01 21-Apr-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 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17928.inp" -scrdir="/scratch/" chk=000297286.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 000297286 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 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 9 13 27 13 6 7 9 14 10 11 15 8 16 17 12 18 13 19 20 21 22 23 24 25 26 1.4705 1.3855 1.2011 1.3763 0.9956 1.2092 1.544 1.5354 1.5247 1.1282 1.5435 1.5295 1.125 1.5445 1.1044 1.1046 1.5162 1.1109 1.4975 1.1121 1.1149 1.0966 1.0954 1.0997 1.1008 1.0952 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 6 6 6 7 7 9 5 5 5 10 10 11 5 5 5 8 8 16 1 1 1 7 7 12 1 1 2 6 6 6 13 13 19 6 6 6 21 21 22 8 8 8 24 24 25 3 3 4 1 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 27 7 9 14 9 14 14 10 11 15 11 15 15 8 16 17 16 17 17 7 12 18 12 18 18 2 5 5 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 10 10 111.5904 112.9339 116.166 110.5109 108.0117 104.9507 109.3399 107.5513 111.194 112.4489 106.8985 109.8081 108.2803 108.0351 106.2195 110.9692 111.717 110.9183 111.2666 105.8405 106.5102 106.4148 103.5541 114.6313 112.5186 112.2053 118.9858 110.5273 130.4806 112.5706 110.5985 109.7514 108.6895 109.8932 105.0638 111.6267 112.5292 111.0222 107.6139 106.5773 107.1674 110.5219 111.8876 111.9564 107.7986 106.1346 108.2854 119.6065 109.6488 130.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 27 27 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 5 5 5 11 11 11 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 7 7 7 18 18 18 6 6 19 19 20 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 9 9 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 12 18 2 5 4 10 10 11 15 10 11 15 10 11 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 1 12 18 1 12 18 1 12 18 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 -0.4161 122.301 -119.2554 -177.6379 3.1828 0.4852 179.4347 66.4672 -57.1377 -175.5374 -174.1458 62.2493 -56.1504 -56.7457 179.6493 61.2497 126.4638 -112.8929 4.9661 4.1016 124.745 -117.3961 -111.0182 9.6252 127.4841 -130.5256 50.4182 -4.5661 176.3777 111.7912 -67.265 64.282 -57.5171 -172.9817 -170.6198 67.581 -47.8835 -52.8746 -174.6738 69.8617 -176.4643 62.4133 -57.7027 59.1622 -61.9602 177.9238 -58.7354 -179.8578 60.0262 -2.4297 -119.8263 110.3697 -123.106 119.4974 -10.3065 119.3557 1.9591 -127.8448 53.8398 173.9803 -64.2487 171.2907 -68.5688 53.2022 -58.7511 61.3894 -176.8396 134.9208 -46.2846 -102.2037 76.591 12.2641 -168.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5334 LenP2D= 18402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00236 0.00354 0.00387 0.00539 0.00550 0.00784 0.02013 0.02423 0.03290 0.03627 0.03857 0.03969 0.04040 0.04349 0.04591 0.04860 0.04906 0.05173 0.05379 0.05494 0.05627 0.05633 0.05764 0.05866 0.06854 0.07296 0.08415 0.08823 0.09701 0.13297 0.14978 0.15284 0.15864 0.15978 0.15993 0.16013 0.16053 0.16270 0.16533 0.17845 0.18596 0.20368 0.22492 0.22913 0.25180 0.25763 0.26752 0.28090 0.28564 0.29563 0.30196 0.30677 0.30891 0.31240 0.31837 0.32228 0.32340 0.32586 0.33032 0.33257 0.33505 0.33606 0.33930 0.34030 0.34190 0.34366 0.34440 0.36377 0.39646 0.48422 0.48489 0.77936 1.02599 1.16176 RFO step: Lambda=-4.35883245D-06. 1 2 0.00091265 0.00000061 0.00001229 0.00001228 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 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 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 2.85503 2.66722 2.34884 2.64839 1.88365 2.36959 2.93603 2.92520 2.90656 2.09656 2.94360 2.92399 2.09446 2.92773 2.08389 2.08970 2.88157 2.09311 2.86547 2.09546 2.08394 2.08824 2.09048 2.08527 2.08461 2.08936 2.08624 1.91012 1.90735 2.06246 1.95365 1.87636 1.80689 1.89352 1.86110 1.95881 1.97407 1.85260 1.90486 1.89423 1.87525 1.80368 1.96830 1.94026 1.94276 1.91163 1.89595 1.82135 1.88741 1.84723 2.02946 1.92829 1.93709 2.12916 1.91207 2.24196 2.00311 1.90548 1.91614 1.87749 1.88939 1.86723 1.92680 1.95586 1.93147 1.87565 1.87780 1.89361 1.93483 1.91967 1.93009 1.89086 1.89151 1.89586 2.11687 1.94314 2.22316 0.35904 2.53001 -1.67635 3.10684 -0.03375 -0.00692 3.12838 1.11969 -1.04488 -3.09685 -3.06712 1.05149 -1.00048 -1.02888 3.08973 1.03776 2.67579 -1.50756 0.62671 0.50494 2.60477 -1.54414 -1.46745 0.63238 2.76666 -2.54433 0.59835 -0.30435 2.83833 1.69144 -1.44907 1.08835 -1.02054 -3.06235 -2.99221 1.18207 -0.85973 -0.95353 -3.06242 1.17896 -3.04005 1.15307 -0.96307 1.04931 -1.04076 3.12629 -1.00139 -3.09146 1.07559 -0.53034 -2.60728 1.44797 -2.64751 1.55873 -0.66920 1.53873 -0.53821 -2.76614 1.04075 3.13154 -1.05766 3.08141 -1.11099 0.98300 -0.97818 1.11260 -3.07660 2.31507 -0.83329 -1.84392 1.29091 0.16816 -2.98020 -0.00004 -0.00004 0.00009 -0.00010 0.00007 0.00018 0.00006 -0.00017 -0.00011 -0.00009 0.00026 -0.00004 0.00005 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00017 0.00010 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00002 0.00000 -0.00005 0.00006 0.00003 -0.00009 0.00006 0.00031 -0.00012 -0.00004 -0.00017 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00045 -0.00025 -0.00011 -0.00003 -0.00017 0.00010 0.00003 0.00000 -0.00008 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00011 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00007 -0.00010 -0.00003 0.00001 -0.00010 -0.00003 0.00000 -0.00002 0.00005 0.00009 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00006 -0.00005 0.00010 0.00001 0.00011 0.00004 -0.00004 0.00005 -0.00002 -0.00010 -0.00001 0.00010 0.00008 0.00010 -0.00009 -0.00011 -0.00009 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00010 -0.00003 -0.00015 -0.00002 -0.00014 0.00016 0.00049 -0.00002 0.00045 0.00003 -0.00016 0.00005 -0.00015 0.00049 -0.00006 -0.00032 0.00005 -0.00012 0.00011 -0.00012 0.00003 -0.00001 0.00007 0.00029 -0.00014 0.00011 0.00005 0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00047 -0.00023 0.00078 0.00009 0.00038 -0.00043 -0.00044 -0.00064 -0.00003 0.00041 -0.00011 0.00009 -0.00042 -0.00002 -0.00009 0.00000 -0.00054 0.00020 -0.00003 0.00034 0.00017 -0.00022 -0.00001 0.00036 -0.00041 0.00008 -0.00016 0.00016 -0.00001 -0.00062 0.00030 0.00010 -0.00010 -0.00008 0.00029 0.00019 0.00001 -0.00011 -0.00011 -0.00004 0.00006 -0.00030 -0.00004 0.00017 0.00008 0.00004 0.00005 -0.00023 -0.00013 0.00036 -0.00034 0.00007 0.00005 -0.00010 0.00123 -0.00052 0.00010 -0.00101 -0.00143 -0.00158 -0.00088 -0.00130 -0.00146 -0.00128 -0.00170 -0.00186 0.00163 0.00190 0.00195 0.00132 0.00159 0.00164 0.00239 0.00266 0.00271 -0.00240 -0.00093 -0.00161 -0.00014 -0.00253 -0.00106 0.00135 0.00151 0.00094 0.00195 0.00211 0.00154 0.00176 0.00192 0.00135 0.00083 0.00082 0.00083 0.00049 0.00048 0.00049 0.00093 0.00092 0.00092 -0.00082 -0.00087 -0.00092 -0.00092 -0.00097 -0.00102 -0.00147 -0.00152 -0.00157 0.00010 -0.00002 0.00012 0.00038 0.00026 0.00040 0.00019 0.00007 0.00022 0.00164 0.00231 0.00166 0.00233 0.00201 0.00268 -0.00023 -0.00046 0.00006 -0.00030 -0.00002 0.00017 0.00006 0.00004 -0.00060 0.00001 0.00033 -0.00010 0.00017 -0.00013 0.00013 -0.00002 0.00009 -0.00009 -0.00022 0.00016 -0.00016 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00046 0.00000 -0.00094 -0.00017 -0.00045 0.00042 0.00054 0.00083 -0.00005 -0.00057 0.00024 -0.00001 0.00044 0.00001 0.00018 0.00007 0.00054 -0.00026 -0.00013 -0.00038 -0.00019 0.00028 0.00004 -0.00043 0.00043 -0.00009 0.00016 -0.00011 -0.00004 0.00046 -0.00051 0.00004 0.00017 0.00007 -0.00029 -0.00015 0.00011 -0.00016 0.00011 0.00016 -0.00007 0.00033 -0.00008 -0.00018 -0.00007 0.00002 -0.00002 0.00015 0.00012 -0.00028 0.00015 -0.00032 -0.00026 0.00021 -0.00114 0.00038 -0.00014 0.00034 0.00085 0.00099 0.00004 0.00054 0.00069 0.00067 0.00118 0.00133 -0.00192 -0.00208 -0.00212 -0.00142 -0.00158 -0.00162 -0.00277 -0.00293 -0.00297 0.00261 0.00114 0.00163 0.00016 0.00274 0.00127 -0.00017 -0.00033 0.00029 -0.00097 -0.00113 -0.00051 -0.00072 -0.00088 -0.00026 -0.00097 -0.00109 -0.00097 -0.00047 -0.00059 -0.00046 -0.00099 -0.00111 -0.00098 0.00098 0.00102 0.00112 0.00092 0.00096 0.00106 0.00164 0.00168 0.00178 -0.00011 -0.00003 -0.00022 -0.00042 -0.00034 -0.00054 -0.00027 -0.00020 -0.00039 -0.00077 -0.00132 -0.00099 -0.00154 -0.00120 -0.00176 -0.00006 0.00004 0.00004 0.00015 0.00001 0.00001 0.00010 -0.00011 -0.00012 -0.00005 0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00000 0.00008 -0.00002 0.00007 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00023 -0.00014 -0.00005 -0.00006 -0.00002 0.00009 0.00022 -0.00008 -0.00015 0.00013 0.00008 0.00003 0.00000 0.00010 0.00010 0.00002 -0.00002 -0.00016 -0.00004 -0.00002 0.00005 0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00012 -0.00018 0.00013 0.00014 0.00002 0.00001 0.00005 0.00012 -0.00027 0.00001 0.00012 -0.00001 0.00003 -0.00012 -0.00001 0.00001 0.00006 0.00003 -0.00008 0.00000 0.00008 -0.00019 -0.00025 -0.00022 0.00010 0.00010 -0.00014 -0.00003 -0.00065 -0.00058 -0.00058 -0.00083 -0.00075 -0.00076 -0.00062 -0.00055 -0.00055 -0.00028 -0.00019 -0.00016 -0.00010 -0.00001 0.00002 -0.00038 -0.00029 -0.00026 0.00023 0.00023 0.00001 0.00001 0.00019 0.00019 0.00117 0.00120 0.00121 0.00098 0.00100 0.00102 0.00104 0.00106 0.00108 -0.00014 -0.00026 -0.00014 0.00002 -0.00011 0.00002 -0.00006 -0.00019 -0.00006 0.00016 0.00015 0.00020 0.00000 -0.00002 0.00004 0.00017 0.00015 0.00021 -0.00001 -0.00006 -0.00010 -0.00004 -0.00009 -0.00013 -0.00008 -0.00013 -0.00017 0.00089 0.00100 0.00069 0.00080 0.00079 0.00090 2.85497 2.66726 2.34888 2.64854 1.88366 2.36960 2.93613 2.92509 2.90644 2.09651 2.94361 2.92395 2.09451 2.92771 2.08390 2.08970 2.88165 2.09308 2.86554 2.09549 2.08390 2.08825 2.09051 2.08525 2.08460 2.08939 2.08626 1.91012 1.90712 2.06233 1.95359 1.87630 1.80687 1.89361 1.86132 1.95872 1.97392 1.85273 1.90494 1.89426 1.87525 1.80378 1.96839 1.94028 1.94274 1.91147 1.89591 1.82133 1.88747 1.84727 2.02940 1.92831 1.93708 2.12917 1.91210 2.24191 2.00300 1.90530 1.91627 1.87764 1.88941 1.86724 1.92685 1.95598 1.93120 1.87566 1.87792 1.89360 1.93486 1.91955 1.93008 1.89087 1.89157 1.89589 2.11679 1.94314 2.22324 0.35885 2.52976 -1.67657 3.10694 -0.03365 -0.00707 3.12834 1.11904 -1.04546 -3.09743 -3.06795 1.05074 -1.00124 -1.02951 3.08918 1.03721 2.67552 -1.50775 0.62655 0.50484 2.60476 -1.54412 -1.46783 0.63209 2.76639 -2.54410 0.59858 -0.30433 2.83834 1.69163 -1.44888 1.08952 -1.01935 -3.06114 -2.99124 1.18308 -0.85871 -0.95249 -3.06136 1.18004 -3.04020 1.15280 -0.96321 1.04932 -1.04086 3.12631 -1.00146 -3.09164 1.07553 -0.53018 -2.60714 1.44818 -2.64752 1.55871 -0.66916 1.53890 -0.53806 -2.76593 1.04074 3.13148 -1.05776 3.08137 -1.11107 0.98287 -0.97827 1.11247 -3.07677 2.31595 -0.83229 -1.84323 1.29171 0.16894 -2.97930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000081 0.004570 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.771035e-08 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 9 13 27 13 6 7 9 14 10 11 15 8 16 17 12 18 13 19 20 21 22 23 24 25 26 1.5108 1.4114 1.243 1.4015 0.9968 1.2539 1.5537 1.5479 1.5381 1.1094 1.5577 1.5473 1.1083 1.5493 1.1027 1.1058 1.5249 1.1076 1.5163 1.1089 1.1028 1.105 1.1062 1.1035 1.1031 1.1056 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 6 6 6 7 7 9 5 5 5 10 10 11 5 5 5 8 8 16 1 1 1 7 7 12 1 1 2 6 6 6 13 13 19 6 6 6 21 21 22 8 8 8 24 24 25 3 3 4 1 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 27 7 9 14 9 14 14 10 11 15 11 15 15 8 16 17 16 17 17 7 12 18 12 18 18 2 5 5 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 10 10 109.442 109.283 118.1704 111.9356 107.5075 103.527 108.4905 106.6331 112.2313 113.1061 106.1459 109.1403 108.5313 107.444 103.3434 112.775 111.1688 111.312 109.5283 108.63 104.3555 108.1407 105.8383 116.2798 110.4827 110.9869 121.992 109.5534 128.4546 114.77 109.1759 109.7866 107.5725 108.2539 106.9843 110.3975 112.0625 110.6651 107.467 107.5902 108.496 110.8578 109.989 110.586 108.3384 108.3756 108.6247 121.2874 111.3335 127.3779 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 9 9 8 8 27 27 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 5 5 5 11 11 11 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 7 7 7 18 18 18 6 6 19 19 20 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 8 8 8 9 9 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 7 12 18 2 5 4 10 10 11 15 10 11 15 10 11 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 1 12 18 1 12 18 1 12 18 24 25 26 24 25 26 24 25 26 3 4 3 4 3 20.5717 144.9588 -96.0478 178.0087 -1.9339 -0.3967 179.2429 64.1537 -59.8673 -177.4366 -175.7331 60.2458 -57.3235 -58.9506 177.0284 59.459 153.3116 -86.3769 35.9078 28.9311 149.2426 -88.4727 -84.0785 36.2329 158.5177 -145.7791 34.283 -17.4377 162.6245 96.9124 -83.0255 62.358 -58.4729 -175.4597 -171.4413 67.7279 -49.259 -54.6331 -175.4639 67.5492 -174.1822 66.0658 -55.1798 60.1209 -59.631 179.1233 -57.3756 -177.1276 61.6267 -30.3864 -149.3864 82.9627 -151.6913 89.3087 -38.3422 88.1628 -30.8371 -158.488 59.6305 179.4238 -60.5996 176.5518 -63.6549 56.3217 -56.0458 63.7475 -176.2759 132.6435 -47.7442 -105.6487 73.9637 9.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 172.09389999999996 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230534 0.000000 6.780129 6.060625 0.000000 5.260010 4.759773 2.236231 0.000000 2.392895 2.478921 4.391579 3.021457 0.000000 3.567085 3.055959 3.582875 3.058491 1.544041 0.000000 2.416344 3.610149 5.167070 3.813024 1.535396 2.613876 0.000000 1.470513 3.483931 6.626004 5.137105 2.463254 3.684132 1.544485 0.000000 1.385546 1.201100 5.682388 4.265399 1.524689 2.521604 2.426936 2.362539 0.000000 4.830386 4.504917 2.350067 2.463262 2.547491 1.543513 3.179620 4.592890 3.892187 0.000000 3.748957 3.527060 4.705786 4.538017 2.554818 1.529514 3.106799 3.835206 3.040668 2.514335 0.000000 2.391953 4.392107 7.547892 6.354389 3.589120 4.420698 2.576106 1.516212 3.402952 5.319076 4.030572 0.000000 5.457395 4.911737 1.376334 1.209157 3.069284 2.529666 3.857997 5.292361 4.413632 1.497484 3.854992 6.298584 0.000000 3.066479 2.868176 4.014686 2.212662 1.128239 2.175846 2.185804 3.153220 2.152927 2.745156 3.509737 4.480433 2.664554 0.000000 3.979470 2.773831 3.588149 3.163552 2.158558 1.124950 3.536674 4.437045 2.696443 2.176518 2.161096 5.252401 2.715996 2.475233 0.000000 3.192964 4.367093 5.105132 3.549387 2.188822 3.303938 1.104442 2.196199 3.219642 3.475424 4.042705 3.312515 3.810453 2.311217 4.181146 0.000000 3.170864 4.299994 5.122906 4.211572 2.198359 2.651542 1.104625 2.200738 3.174602 2.963128 2.742959 2.600887 3.957304 2.981303 3.736874 1.762387 0.000000 2.040125 4.077710 7.197609 5.476711 3.167636 4.562989 2.221178 1.110864 3.034243 5.355742 4.896729 2.192260 5.836946 3.546548 5.260063 2.371474 3.004752 0.000000 4.892377 5.059951 2.955325 2.913136 2.785929 2.197036 2.832775 4.320924 4.228650 1.112084 2.833617 4.922772 2.132244 3.074295 3.110015 2.983132 2.366032 5.035749 0.000000 5.672043 5.179469 2.365885 3.306224 3.509299 2.188294 4.139879 5.488109 4.703543 1.114931 2.663325 6.027242 2.149824 3.793900 2.576338 4.515919 3.739906 6.333384 1.767565 0.000000 4.803612 4.306250 4.668116 4.991128 3.513747 2.185923 4.137855 4.927002 4.011938 2.768723 1.096592 5.029727 4.113804 4.343774 2.501771 5.004557 3.670826 5.990338 3.215253 2.454176 0.000000 3.840539 4.211377 5.117318 4.917119 2.858071 2.196195 2.828507 3.542575 3.479736 2.804169 1.095419 3.464002 4.239261 3.872663 3.100193 3.742053 2.131037 4.609615 2.678000 3.002064 1.769023 0.000000 3.288441 2.970673 5.607042 5.213426 2.800528 2.180698 3.411141 3.703894 2.687825 3.482803 1.099676 3.787851 4.688234 3.821770 2.502801 4.461573 3.247473 4.779212 3.840590 3.693012 1.760655 1.766450 0.000000 2.589988 4.640013 8.513727 7.226348 4.364259 5.259709 3.518031 2.163537 3.826497 6.296125 4.821238 1.100804 7.239851 5.215684 5.969774 4.216113 3.679552 2.532181 5.977049 6.998694 5.798890 4.359430 4.367456 0.000000 3.368861 5.387733 7.838029 6.708488 4.224874 5.013077 2.925186 2.176302 4.323436 5.651819 4.629067 1.095158 6.631113 5.040010 5.960910 3.405380 2.720715 2.566172 5.052273 6.345339 5.573150 3.863673 4.577524 1.774303 0.000000 2.695167 4.274043 7.289744 6.377860 3.557113 4.013785 2.810988 2.178998 3.394915 4.968149 3.286830 1.097576 6.130698 4.601352 4.831955 3.746584 2.547499 3.112948 4.647503 5.511289 4.191117 2.683149 2.989462 1.757259 1.777164 0.000000 7.370954 6.577453 0.995619 2.365503 5.007072 4.379933 5.808967 7.247566 6.255705 3.249434 5.609878 8.279717 1.988336 4.435675 4.278203 5.618293 5.881885 7.714180 3.805934 3.357778 5.611093 6.046252 6.459604 9.225125 8.568984 8.102187 0.000000 1.3953923 0.4447216 0.4304329 -10.01481 -9.96709 -9.92982 -9.92759 -9.92124 -9.91335 -9.89480 -9.89467 -1.04704 -1.01802 -0.95833 -0.94795 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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 27 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 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 O 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 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|27 H 1S|2S 1.13240 0.85924 0.95615 0.87958 1.15439 1.02637 1.24556 0.31804 0.18761 0.44578 1.13244 0.85921 0.97539 0.82618 1.30531 1.08132 1.02652 0.43888 0.19261 0.34419 1.13233 0.85941 0.95312 0.87324 1.00792 1.25715 1.19731 0.21145 0.51119 0.41142 1.13244 0.85923 0.97391 0.82686 1.30158 1.02770 1.08589 0.44515 0.36436 0.19365 1.17425 0.81406 0.72088 0.61443 0.89315 0.84852 0.91249 0.11044 -0.00484 0.17827 1.17433 0.81414 0.72384 0.57544 0.84981 0.89695 0.86629 0.03045 0.13856 0.02631 1.17423 0.81420 0.72139 0.64982 0.85692 0.89870 0.93301 0.07816 0.16354 0.20602 1.17446 0.81406 0.75052 0.53652 0.90642 0.71039 0.92769 0.04299 0.02667 0.13692 1.17458 0.81383 0.80490 0.24234 0.84110 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AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322925 0.000000 6.870882 6.198294 0.000000 5.194439 4.983890 2.315548 0.000000 2.410599 2.507686 4.478365 3.053233 0.000000 3.705220 3.011134 3.658184 3.111914 1.553681 0.000000 2.417345 3.626888 5.249612 3.751344 1.547950 2.660991 0.000000 1.510815 3.572435 6.586053 4.798122 2.429693 3.847350 1.549291 0.000000 1.411431 1.242954 5.803743 4.355260 1.538087 2.562235 2.423974 2.386263 0.000000 4.941271 4.513785 2.410316 2.486000 2.582946 1.557684 3.237953 4.686611 3.950060 0.000000 4.032156 3.375292 4.781524 4.595733 2.587459 1.547311 3.209288 4.296409 3.086820 2.530038 0.000000 2.458115 4.688285 7.850917 6.175516 3.787812 5.024027 2.611028 1.524859 3.613614 5.813821 5.109090 0.000000 5.515029 5.067536 1.401470 1.253934 3.140013 2.589382 3.894614 5.191867 4.526585 1.516341 3.912116 6.483840 0.000000 2.942638 2.955662 4.110785 2.280180 1.109450 2.163771 2.171715 2.854463 2.138573 2.785542 3.517929 4.345243 2.756125 0.000000 4.083579 2.744623 3.665893 3.264997 2.144776 1.108339 3.552481 4.520042 2.732259 2.179953 2.156565 5.796279 2.793450 2.434950 0.000000 3.354012 4.557825 4.933170 3.354786 2.221218 3.173131 1.102748 2.204141 3.366559 3.240092 3.921774 3.127728 3.617190 2.414236 4.081538 0.000000 2.896704 4.006950 5.599521 4.485596 2.203469 2.799618 1.105820 2.183693 2.922311 3.350667 2.799294 2.690312 4.352014 3.078270 3.816989 1.793880 0.000000 2.103051 4.025128 6.679965 4.639385 2.867962 4.397206 2.197294 1.107625 2.901275 5.094157 5.125664 2.182167 5.285653 2.863906 4.957791 2.434051 3.081393 0.000000 4.982607 5.041337 3.023304 2.890120 2.808710 2.188762 2.884723 4.427663 4.258468 1.108871 2.823910 5.363848 2.131707 3.123207 3.093130 2.679118 2.834952 4.877554 0.000000 5.818850 5.130840 2.393690 3.321101 3.530573 2.192142 4.211452 5.668042 4.748267 1.102774 2.679383 6.717801 2.136107 3.805907 2.561530 4.263923 4.135396 6.151076 1.777669 0.000000 5.092059 4.129080 4.717596 5.043203 3.538735 2.192527 4.248510 5.394712 4.053377 2.772885 1.105047 6.197176 4.149330 4.338158 2.477664 4.854108 3.813691 6.196515 3.211984 2.462337 0.000000 4.181269 4.105065 5.161817 4.934517 2.919339 2.214454 2.974430 4.135829 3.557084 2.794579 1.106234 4.691559 4.261262 3.913094 3.098691 3.603500 2.237014 5.051592 2.639013 2.992125 1.782899 0.000000 3.600579 2.754347 5.692632 5.281822 2.812049 2.194754 3.483676 4.206237 2.712745 3.501432 1.103477 4.933356 4.758007 3.805446 2.508930 4.399747 3.101649 5.095484 3.826768 3.714413 1.782080 1.793300 0.000000 2.707411 5.002141 8.740908 6.938070 4.536537 5.860982 3.553850 2.177137 4.064717 6.760912 5.967777 1.103129 7.352223 4.997311 6.519488 4.074797 3.738935 2.509458 6.388075 7.683381 7.061399 5.644112 5.648747 0.000000 3.428757 5.614799 7.959378 6.295979 4.315134 5.504733 2.903445 2.168015 4.461417 6.029661 5.650906 1.105642 6.627946 4.770681 6.376763 3.044909 2.948106 2.546810 5.409056 6.946654 6.708183 5.090372 5.653731 1.790760 0.000000 2.711701 4.677319 8.025478 6.595850 3.960671 4.942802 2.856638 2.174357 3.715081 5.807699 4.691729 1.103992 6.707114 4.742016 5.750827 3.550142 2.516317 3.099280 5.347769 6.586226 5.732855 4.173908 4.433342 1.789842 1.794685 0.000000 7.367497 6.721826 0.996784 2.385445 5.041975 4.424593 5.816161 7.053303 6.334516 3.278203 5.667032 8.370700 1.969860 4.478587 4.343889 5.405396 6.295556 6.998926 3.833883 3.381245 5.656854 6.067074 6.526787 9.210836 8.444947 8.652028 0.000000 1.2674668 0.4399174 0.4035044 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5311 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.102433095104 -651.219438391698 -0.117005296594 -651.312740153309 -0.093301761610 -650.667250003775 0.645490149534 -651.395517173303 -0.728267169529 -651.448964956328 -0.053447783025 -651.457576253517 -0.008611297189 -651.457776214377 -0.000199960859 -651.457785141313 -0.000008926937 -651.457881094263 -0.000095952950 -651.457880162382 0.000000931881 -651.457881528892 -0.000001366510 -651.457881544029 -0.000000015137 -651.457881555788 -0.000000011759 -651.457881556155 -0.000000000367 -651.457881556300 -0.000000000144 -651.457881556302 -0.000000000003 -651.457881556309 -0.000000000007 -651.457881556 18 6.490963153526e+02 -3.222695559366e+03 1.072777136649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26596141e-01 1.60885678e+00 1.13710911e+00 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 8 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 0.011943740 0.000777360 -0.001997849 -0.011907579 -0.069219435 -0.012872519 -0.025651484 -0.005475693 0.016403581 0.024138701 0.010594325 -0.065589011 -0.007424942 0.000054286 -0.015160004 -0.005436343 -0.008662972 -0.003280989 -0.008263995 0.013036187 -0.000061115 0.006747165 0.007611491 -0.003953591 0.001381957 0.045225723 0.006800401 0.003902109 -0.000623215 0.014377881 0.005040470 -0.005998734 0.002374390 0.010523174 0.002254069 0.002559943 -0.020267667 -0.003739055 0.047241689 0.007396207 -0.003947482 0.010599008 0.003379320 0.008339675 0.002697785 0.000840278 -0.000628533 -0.000153935 0.003008067 -0.000550173 0.000413544 -0.001448470 0.003273735 0.006128053 0.001171688 -0.001569476 -0.002634066 0.001200194 0.001558926 -0.008422389 -0.004280942 -0.001666084 0.003156361 0.000790411 0.006251051 0.002920792 0.002748887 -0.002505867 -0.001175916 0.002236086 0.000483214 -0.002131568 -0.001074328 0.006848395 0.001085938 -0.004748649 -0.002565492 0.002601760 0.004055943 0.000843773 -0.001928173 0.069219435 0.014802065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.469956856027 -651.472243727984 -0.002286871957 -651.472245269859 -0.000001541875 -651.472248654008 -0.000003384149 -651.472259738368 -0.000011084360 -651.472263480848 -0.000003742480 -651.472411807261 -0.000148326412 -651.472412006877 -0.000000199617 -651.472411982432 0.000000024445 -651.472412013244 -0.000000030812 -651.472412015152 -0.000000001908 -651.472412015387 -0.000000000235 -651.472412015401 -0.000000000015 -651.472412015383 0.000000000018 -651.472412015 14 6.484340758214e+02 -3.191095687632e+03 1.057429405073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824247 -18.797228 -18.781301 -18.754571 -10.052926 -10.020210 -9.971121 -9.929881 -9.929628 -9.924369 -9.916960 -9.900501 -9.894400 -1.030348 -0.997905 -0.949336 -0.933115 -0.769351 -0.727054 -0.697583 -0.662681 -0.610245 -0.579664 -0.560234 -0.526322 -0.492779 -0.471339 -0.458072 -0.444574 -0.426816 -0.411792 -0.404362 -0.401737 -0.382371 -0.374037 -0.367001 -0.356790 -0.352657 -0.351496 -0.345279 -0.331896 -0.328143 -0.315985 -0.299241 -0.295862 -0.294082 -0.288552 -0.247376 -0.244479 -0.218962 -0.067216 -0.040778 0.027498 0.049493 0.068957 0.072828 0.087453 0.094981 0.099888 0.109097 0.119729 0.128797 0.135338 0.138590 0.146838 0.157271 0.163410 0.168702 0.168801 0.179070 0.182041 0.187612 0.198960 0.218250 0.225955 0.238422 0.244748 0.248484 0.254952 0.261991 0.265608 0.289018 0.295566 0.310635 0.321979 0.335937 0.344276 0.349669 0.358789 0.368261 0.377521 0.393778 0.401459 0.416348 0.431145 0.443955 0.451675 0.459209 0.472726 0.490956 0.500769 0.521504 0.525622 0.550251 0.563642 0.603722 0.609165 0.633085 0.663200 0.719984 0.750298 0.753215 0.787779 0.809253 0.829864 0.847188 0.853926 0.868853 0.886517 0.901474 0.923751 0.947282 0.959471 0.977689 0.999047 1.024628 1.047746 1.049300 1.075431 1.077566 1.092645 1.115820 1.130328 1.143084 1.165390 1.203620 1.254534 1.277069 1.316362 1.373021 1.453492 1.579977 1.669704 1.695757 1.762221 22.358318 22.421512 22.491387 22.556632 22.607180 22.625899 22.637029 22.650493 22.671128 41.435451 41.510966 41.520813 41.569404 29.116113 29.115695 29.117024 29.116841 15.957881 15.956283 15.959909 15.959514 15.955313 15.955977 15.956231 15.956056 15.956487 2.510416 2.462280 2.856668 2.721657 1.426829 1.573748 1.538310 1.481175 1.459506 1.765777 1.598789 1.551652 1.596872 1.123089 1.604108 1.283362 1.980620 1.355344 1.688095 1.216250 1.559337 1.490495 1.401172 1.701078 1.357972 1.727062 1.455204 1.598580 1.243902 1.409243 1.475998 2.149149 1.433608 2.238680 2.332447 2.382955 2.386286 2.289045 2.272329 1.569212 2.174630 1.170653 1.161204 1.191731 1.206168 1.291092 1.950922 1.455249 1.252978 1.260876 1.450131 1.251008 1.570479 1.213791 1.443619 1.234685 1.216116 1.120455 1.600665 1.550765 1.477771 1.706917 1.446871 1.317809 1.509709 1.845904 1.681093 1.561960 1.502685 1.680761 1.445768 2.283959 1.696724 1.874779 2.229364 1.631625 1.600749 2.158328 1.797038 2.153034 2.397699 1.936143 2.433192 2.283118 2.195588 2.889616 1.930046 2.074720 2.007287 2.961827 1.955228 2.161869 1.928932 2.307429 2.487923 2.508926 2.252050 2.946730 2.640109 2.614658 2.607971 2.713850 2.814984 2.840490 2.907171 2.976883 2.698671 2.868771 2.883592 2.996190 2.886197 2.798087 2.888282 2.874807 2.860047 2.645150 2.640991 2.678107 2.936812 2.712197 2.675035 2.691117 2.999576 2.665202 2.718008 2.792078 2.924202 3.228940 4.617180 5.112751 5.098944 5.367343 57.407862 57.403599 57.413662 57.409559 57.400768 57.386754 57.393440 57.381598 57.379231 105.854632 105.848882 105.842724 105.839776 6.484340758214D+02 PT2366.600S 2018-04-21T15:16:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.205123 -0.182036 -0.414536 -0.210758 -0.261652 -0.096125 -0.495987 -0.026643 0.139895 -0.502150 -0.744984 -0.712844 0.182408 0.327056 0.245700 0.251236 0.210729 0.237761 0.241656 0.256291 0.225687 0.209050 0.253192 0.246680 0.218560 0.230348 0.376589 0.00000 -10.02021 -9.97112 -9.92988 -9.92963 -9.92437 -9.91696 -9.90050 -9.89440 -1.03035 -0.99791 -0.94934 -0.93311 -0.76935 -0.72705 -0.69758 -0.66268 -0.61024 -0.57966 -0.56023 -0.52632 -0.49278 -0.47134 -0.45807 -0.44457 -0.42682 -0.41179 -0.40436 -0.40174 -0.38237 -0.37404 -0.36700 -0.35679 -0.35266 -0.35150 -0.34528 -0.33190 -0.32814 -0.31599 -0.29924 -0.29586 -0.29408 -0.28855 -0.24738 -0.24448 -0.21896 -0.06722 -0.04078 0.02750 0.04949 0.06896 0.07283 0.08745 0.09498 0.09989 0.10910 0.11973 0.12880 0.13534 0.13859 0.14684 0.15727 0.16341 0.16870 0.16880 0.17907 0.18204 0.18761 0.19896 0.21825 0.22595 0.23842 0.24475 0.24848 0.25495 0.26199 0.26561 0.28902 0.29557 0.31064 0.32198 0.33594 0.34428 0.34967 0.35879 0.36826 0.37752 0.39378 0.40146 0.41635 0.43115 0.44395 0.45168 0.45921 0.47273 0.49096 0.50077 0.52150 0.52562 0.55025 0.56364 0.60372 0.60917 0.63308 0.66320 0.71998 0.75030 0.75322 0.78778 0.80925 0.82986 0.84719 0.85393 0.86885 0.88652 0.90147 0.92375 0.94728 0.95947 0.97769 0.99905 1.02463 1.04775 1.04930 1.07543 1.07757 1.09264 1.11582 1.13033 1.14308 1.16539 1.20362 1.25453 1.27707 1.31636 1.37302 1.45349 1.57998 1.66970 1.69576 1.76222 22.35832 22.42151 22.49139 22.55663 22.60718 22.62590 22.63703 22.65049 22.67113 41.43545 41.51097 41.52081 41.56940 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 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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 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 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 O 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 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|27 H 1S|2S 1.13248 0.85918 0.95976 0.89632 1.14419 0.99402 1.25435 0.32943 0.19056 0.45961 1.13253 0.85914 0.97807 0.85214 1.29658 1.05380 1.02606 0.44681 0.20528 0.36857 1.13239 0.85934 0.95758 0.88645 1.02204 1.25167 1.16496 0.24571 0.50369 0.38723 1.13254 0.85916 0.97674 0.85057 1.26737 1.02357 1.08603 0.43588 0.36610 0.24625 1.17427 0.81405 0.72197 0.61697 0.87884 0.84946 0.91714 0.06420 0.01497 0.19211 1.17435 0.81413 0.72325 0.58882 0.83984 0.89075 0.87447 0.04048 0.10483 0.04259 1.17426 0.81420 0.72283 0.64780 0.86467 0.89834 0.91381 0.11473 0.17378 0.16620 1.17451 0.81404 0.74855 0.55190 0.89411 0.68586 0.94423 0.03123 0.00908 0.15226 1.17467 0.81389 0.80349 0.26688 0.82779 0.87498 0.72379 0.13873 0.03697 0.16738 1.17423 0.81414 0.72523 0.66891 0.90473 0.91620 0.86916 0.12128 0.17248 0.12572 1.17423 0.81430 0.72253 0.71172 0.92314 0.91914 0.86924 0.22844 0.21039 0.15607 1.17422 0.81432 0.72765 0.68615 0.89236 0.91476 0.91468 0.16660 0.19596 0.21184 1.17473 0.81390 0.81367 0.24842 0.79821 0.71571 0.89366 0.06801 0.17375 0.11169 0.50400 0.17472 0.51249 0.24212 0.51249 0.24367 0.51281 0.27270 0.51691 0.25224 0.50660 0.25113 0.50835 0.24056 0.51066 0.26896 0.51152 0.28859 0.50901 0.23395 0.50846 0.24858 0.50737 0.27951 0.50818 0.26502 0.47233 0.14888 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 O 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 -0.219891 -0.218985 -0.411077 -0.244204 -0.243952 -0.093513 -0.490620 -0.005762 0.171418 -0.492081 -0.729209 -0.698554 0.188246 0.321274 0.245393 0.243835 0.214489 0.230860 0.242271 0.251086 0.220381 0.199883 0.257046 0.242959 0.213122 0.226803 0.378782 0.00000 -9.12878678e-01 1.66919299e+00 8.56516899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3203 4.2427 2.1770 5.3032 -74.6980 -83.2088 -77.7157 9.7910 4.1019 -2.1958 3.8429 -4.6680 0.8251 9.7910 4.1019 -2.1958 -57.2525 7.6270 -13.8937 -10.8981 24.2078 -26.4373 -2.8157 -8.3471 2.2779 -6.6860 -2262.3845 -744.4398 -509.7615 -42.7262 196.1995 -5.7966 23.5968 4.7686 43.8290 -533.2991 -478.9692 -204.1085 -13.8631 8.3320 -2.2959 0 -651.472412 6.402E-9 1.149E-4 2.8570764,-3.4705127,0.6134363,7.2793657,3.0496622,-1.632509 C01 [X(C9H14O4)] -0.9128787 1.669193 0.8565169 @ -0.000000604 -0.000008482 -0.000001394 0.000011684 -0.000081669 -0.000023865 0.000126623 0.000001643 -0.000068466 -0.000043058 0.000261610 -0.000124991 0.000313153 -0.000278268 -0.000157467 0.000239005 0.000194237 -0.000010822 -0.000127344 -0.000108945 -0.000065649 -0.000037172 -0.000050005 -0.000019969 -0.000037557 0.000235153 0.000136939 -0.000335497 -0.000068715 0.000132402 -0.000073205 -0.000041173 0.000020147 0.000021331 -0.000004988 0.000007068 -0.000310328 -0.000371830 0.000197442 0.000030031 0.000168865 0.000121772 0.000001681 -0.000079029 0.000031042 -0.000015304 0.000021243 -0.000042617 0.000022247 0.000020364 -0.000012967 -0.000020969 0.000000245 0.000019741 0.000225345 0.000029877 0.000003832 0.000065779 0.000077163 -0.000065010 0.000002065 -0.000005581 0.000019379 0.000009176 0.000008099 -0.000005973 0.000007444 0.000022633 -0.000053892 -0.000005307 0.000019010 0.000002017 -0.000023127 0.000015954 -0.000011641 0.000000727 0.000002958 0.000014530 -0.000046818 0.000019633 -0.000041587 172.09389999999996 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000297286 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18746.inp" -scrdir="/scratch/" chk=000297286-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 000297286 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 16 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 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 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 (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| 0.000458 0.000128 0.191912 0.033011 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.420052e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.7597814431 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322924 0.000000 6.870882 6.198294 0.000000 5.194439 4.983890 2.315548 0.000000 2.410599 2.507685 4.478365 3.053232 0.000000 3.705220 3.011134 3.658184 3.111914 1.553681 0.000000 2.417345 3.626888 5.249611 3.751343 1.547950 2.660991 0.000000 1.510815 3.572435 6.586053 4.798122 2.429693 3.847350 1.549291 0.000000 1.411431 1.242954 5.803743 4.355260 1.538087 2.562235 2.423975 2.386263 0.000000 4.941271 4.513785 2.410315 2.485999 2.582946 1.557684 3.237953 4.686611 3.950060 0.000000 4.032156 3.375292 4.781525 4.595733 2.587459 1.547311 3.209288 4.296409 3.086820 2.530038 0.000000 2.458115 4.688285 7.850917 6.175516 3.787812 5.024028 2.611029 1.524859 3.613614 5.813822 5.109090 0.000000 5.515029 5.067536 1.401469 1.253934 3.140013 2.589382 3.894614 5.191868 4.526586 1.516341 3.912116 6.483841 0.000000 2.942638 2.955662 4.110785 2.280180 1.109450 2.163772 2.171715 2.854463 2.138573 2.785542 3.517930 4.345243 2.756126 0.000000 4.083579 2.744623 3.665893 3.264996 2.144776 1.108338 3.552481 4.520041 2.732259 2.179952 2.156565 5.796279 2.793449 2.434950 0.000000 3.354012 4.557825 4.933170 3.354786 2.221218 3.173130 1.102747 2.204140 3.366558 3.240093 3.921774 3.127728 3.617191 2.414236 4.081538 0.000000 2.896704 4.006950 5.599521 4.485596 2.203469 2.799619 1.105820 2.183693 2.922311 3.350667 2.799293 2.690312 4.352015 3.078270 3.816989 1.793880 0.000000 2.103051 4.025128 6.679965 4.639384 2.867962 4.397206 2.197294 1.107625 2.901275 5.094158 5.125664 2.182168 5.285653 2.863906 4.957791 2.434051 3.081394 0.000000 4.982607 5.041337 3.023304 2.890120 2.808710 2.188762 2.884723 4.427662 4.258468 1.108871 2.823909 5.363848 2.131707 3.123208 3.093130 2.679118 2.834952 4.877554 0.000000 5.818850 5.130840 2.393691 3.321102 3.530574 2.192142 4.211452 5.668042 4.748268 1.102775 2.679383 6.717802 2.136107 3.805908 2.561530 4.263924 4.135396 6.151077 1.777670 0.000000 5.092059 4.129080 4.717596 5.043202 3.538735 2.192527 4.248511 5.394712 4.053377 2.772885 1.105048 6.197177 4.149330 4.338158 2.477664 4.854108 3.813691 6.196515 3.211983 2.462337 0.000000 4.181269 4.105066 5.161817 4.934518 2.919340 2.214454 2.974431 4.135829 3.557084 2.794580 1.106235 4.691559 4.261262 3.913095 3.098691 3.603500 2.237014 5.051592 2.639013 2.992126 1.782901 0.000000 3.600579 2.754347 5.692632 5.281821 2.812048 2.194754 3.483676 4.206236 2.712744 3.501432 1.103476 4.933356 4.758007 3.805447 2.508929 4.399746 3.101649 5.095484 3.826767 3.714413 1.782081 1.793300 0.000000 2.707412 5.002141 8.740907 6.938069 4.536537 5.860982 3.553851 2.177137 4.064717 6.760912 5.967777 1.103129 7.352223 4.997311 6.519488 4.074796 3.738935 2.509458 6.388074 7.683382 7.061399 5.644111 5.648747 0.000000 3.428758 5.614799 7.959379 6.295979 4.315135 5.504734 2.903446 2.168015 4.461417 6.029662 5.650906 1.105642 6.627947 4.770681 6.376764 3.044910 2.948107 2.546810 5.409057 6.946655 6.708183 5.090372 5.653731 1.790760 0.000000 2.711701 4.677319 8.025478 6.595850 3.960671 4.942802 2.856638 2.174357 3.715081 5.807699 4.691729 1.103992 6.707114 4.742016 5.750827 3.550142 2.516317 3.099280 5.347769 6.586227 5.732856 4.173908 4.433341 1.789842 1.794685 0.000000 7.367497 6.721826 0.996784 2.385445 5.041975 4.424593 5.816160 7.053303 6.334515 3.278202 5.667031 8.370700 1.969860 4.478587 4.343888 5.405396 6.295556 6.998926 3.833883 3.381245 5.656853 6.067074 6.526787 9.210835 8.444947 8.652028 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,10,7,6,8,5,13,9,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:27OO1OO1CCCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s1s2s5;s6;s6;s8;s3s4s10;s5;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2674668 0.4399174 0.4035043 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= 5671 NPrTT= 28756 LenC2= 5311 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.114811990381 -651.222503199333 -0.107691208952 -651.278256075626 -0.055752876293 -650.768332278529 0.509923797097 -651.435706154056 -0.667373875527 -651.470955405643 -0.035249251587 -651.472153041592 -0.001197635949 -651.472214454818 -0.000061413227 -651.472226440331 -0.000011985512 -651.472231391163 -0.000004950832 -651.472381140808 -0.000149749645 -651.472381423537 -0.000000282729 -651.472381389604 0.000000033933 -651.472381486344 -0.000000096739 -651.472381497482 -0.000000011138 -651.472381498014 -0.000000000532 -651.472381498060 -0.000000000046 -651.472381498070 -0.000000000010 -651.472381498072 -0.000000000002 -651.472381498 19 6.484341729907e+02 -3.191095853454e+03 1.057429517522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.22D+02 4.64D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 5.20D+01 2.01D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.49D-01 4.74D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 5.80D-05 6.25D-04. 47 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 4.19D-09 7.10D-06. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 4.76D-13 6.29D-08. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 2.13D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.677 6.396 103.036 -1.520 0.160 90.239 186.118 18.342 186.652 5.182 -2.343 157.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.800S 2018-04-21T15:20:57.000+02:00 -18.82424 -18.79723 -18.78130 -18.75457 -10.05292 -10.02021 -9.97112 -9.92988 -9.92961 -9.92436 -9.91696 -9.90050 -9.89441 -1.03035 -0.99791 -0.94933 -0.93312 -0.76935 -0.72705 -0.69758 -0.66268 -0.61024 -0.57966 -0.56023 -0.52632 -0.49278 -0.47134 -0.45807 -0.44457 -0.42681 -0.41179 -0.40436 -0.40174 -0.38237 -0.37404 -0.36700 -0.35679 -0.35266 -0.35149 -0.34528 -0.33190 -0.32814 -0.31598 -0.29924 -0.29586 -0.29408 -0.28855 -0.24738 -0.24448 -0.21896 -0.06721 -0.04077 0.02750 0.04949 0.06896 0.07283 0.08746 0.09498 0.09989 0.10910 0.11974 0.12880 0.13534 0.13859 0.14684 0.15727 0.16341 0.16870 0.16880 0.17907 0.18204 0.18761 0.19896 0.21825 0.22596 0.23843 0.24476 0.24848 0.25496 0.26200 0.26561 0.28903 0.29557 0.31063 0.32198 0.33594 0.34431 0.34967 0.35879 0.36826 0.37752 0.39378 0.40147 0.41635 0.43115 0.44397 0.45168 0.45921 0.47273 0.49095 0.50078 0.52152 0.52562 0.55027 0.56363 0.60372 0.60916 0.63309 0.66320 0.71999 0.75029 0.75322 0.78781 0.80926 0.82987 0.84718 0.85392 0.86886 0.88651 0.90148 0.92375 0.94729 0.95948 0.97770 0.99904 1.02462 1.04775 1.04931 1.07543 1.07757 1.09264 1.11582 1.13033 1.14308 1.16539 1.20360 1.25454 1.27708 1.31637 1.37301 1.45349 1.57999 1.66969 1.69575 1.76223 22.35832 22.42152 22.49139 22.55663 22.60718 22.62591 22.63702 22.65050 22.67113 41.43545 41.51097 41.52081 41.56940 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 O 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 -0.219929 -0.218993 -0.411082 -0.244245 -0.243731 -0.093773 -0.490745 -0.005682 0.171421 -0.491825 -0.729285 -0.698581 0.188288 0.321219 0.245425 0.243825 0.214505 0.230842 0.242221 0.251042 0.220415 0.199935 0.257057 0.242959 0.213136 0.226807 0.378772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.219929 -0.218993 -0.032310 -0.244245 0.077488 0.151652 -0.032414 0.225161 0.171421 0.001438 -0.051878 -0.015680 0.188288 0.00000 8.68265512e-01 -1.33060826e+00 1.35210140e+00 1.24676512e+02 6.39598736e+00 1.03036433e+02 -1.51975964e+00 1.60149715e-01 9.02392892e+01 -22.4730 -11.6572 -0.0007 -0.0001 0.0001 3.5762 12.5646 35.4198 61.9460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.4559 35.2252 61.9200 97.7884 122.1472 135.1053 168.1512 208.3056 224.2901 248.9236 280.1553 291.3742 334.2024 425.8114 444.7424 467.7174 523.0853 539.3960 551.3647 594.1572 618.7468 665.0772 687.9722 766.4583 825.4937 853.2593 890.2376 905.2946 909.8400 931.7237 948.4168 1003.5923 1026.6721 1055.5962 1059.4216 1094.5994 1109.1082 1120.6724 1149.1948 1167.2048 1190.2549 1212.7907 1251.7258 1258.0812 1275.5903 1302.2617 1309.2644 1324.7855 1341.5178 1352.7889 1364.9171 1392.1557 1394.7575 1445.1262 1458.9120 1465.5840 1477.1249 1480.3851 1485.8111 1652.8413 1692.0555 2978.8123 2982.9297 2989.1807 2991.6190 3000.9759 3004.5715 3010.2223 3071.1722 3079.4565 3081.8572 3089.4420 3092.0799 3102.9880 3502.9901 9.6155 4.9059 3.0522 3.5647 5.2462 3.3413 3.5946 1.1676 1.1866 2.5508 4.9142 2.8667 3.2403 2.5164 2.5779 3.8529 3.0358 3.3823 2.9466 4.3977 2.1828 3.6469 2.2168 3.6686 3.7893 3.3163 3.5604 2.2270 1.7232 1.7298 2.0413 1.8810 1.5491 2.1311 2.0329 3.0132 2.2365 2.2395 2.0893 2.1936 1.5319 1.3728 1.3054 1.4296 1.3610 1.2259 1.4425 1.4970 1.5839 1.5282 1.5645 1.2059 1.2601 1.0977 1.0580 1.0814 1.0484 1.0571 1.0470 8.1155 12.6050 1.0756 1.0411 1.0708 1.0367 1.0836 1.0778 1.0632 1.0986 1.0964 1.1026 1.0989 1.0995 1.1006 1.0638 0.0029 0.0036 0.0069 0.0201 0.0461 0.0359 0.0599 0.0298 0.0352 0.0931 0.2272 0.1434 0.2132 0.2688 0.3004 0.4966 0.4894 0.5798 0.5278 0.9147 0.4924 0.9504 0.6182 1.2698 1.5214 1.4225 1.6625 1.0753 0.8405 0.8847 1.0818 1.1162 0.9620 1.3991 1.3443 2.1271 1.6209 1.6571 1.6257 1.7608 1.2787 1.1897 1.2051 1.3331 1.3048 1.2249 1.4569 1.5479 1.6795 1.6477 1.7173 1.3770 1.4443 1.3506 1.3268 1.3685 1.3478 1.3650 1.3618 13.0625 21.2629 5.6233 5.4579 5.6372 5.4667 5.7498 5.7325 5.6762 6.1053 6.1260 6.1701 6.1795 6.1937 6.2436 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