Gaussian 09 GINC-KIMIK2030 CBGUSER 000293580 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.1164191999999 0 1 AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24465.inp" -scrdir="/scratch/" chk=000293580.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293580 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 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 21 13 13 13 14 14 14 11 25 15 22 30 22 12 13 14 15 23 24 16 17 18 19 22 20 26 21 27 21 28 29 1.3402 1.3431 1.3339 1.3363 1.3356 1.3414 1.4027 1.0189 1.2119 1.3708 1.0012 1.2134 1.5301 1.5731 1.5697 1.5105 1.1125 1.1341 1.5044 1.4067 1.3983 1.4029 1.483 1.4005 1.0927 1.3981 1.0951 1.3967 1.0922 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 22 7 7 7 12 12 13 11 11 11 15 15 23 1 1 1 2 2 3 4 4 4 5 5 6 8 8 12 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 9 9 10 7 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 30 12 13 14 13 14 14 15 23 24 23 24 24 2 3 11 3 11 11 5 6 11 6 11 11 12 16 16 17 18 18 19 22 22 20 26 26 21 27 27 21 28 28 20 29 29 10 17 17 112.1332 112.1087 114.9896 106.8459 101.5885 111.0375 110.7675 111.2243 114.583 111.2591 110.1828 111.4485 105.2369 103.3538 103.7739 105.1526 115.1183 104.1732 113.7154 113.7258 104.8501 104.7571 111.9853 104.5182 115.1462 114.5361 122.3485 121.8764 115.7747 122.5189 117.6517 119.8102 119.8276 120.7914 119.3806 120.0752 120.2881 119.6335 120.1093 119.5157 120.3742 120.2069 119.6534 120.1388 119.9666 119.848 120.1845 119.5129 111.5654 128.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 30 30 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 11 11 23 23 24 24 8 8 12 12 15 15 18 18 15 15 17 17 16 16 22 22 16 16 19 19 16 16 26 26 17 17 27 27 18 18 28 28 7 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 12 13 14 10 17 15 23 24 15 23 24 15 23 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 16 8 16 8 16 17 18 17 18 19 22 19 22 20 26 20 26 21 27 21 27 9 10 9 10 21 28 21 28 20 29 20 29 19 29 19 29 36.4521 -87.2545 156.1164 -1.0065 179.7994 -46.4566 -174.0071 71.9729 74.9983 -52.5522 -166.5722 -160.899 71.5505 -42.4695 -158.7283 81.7232 -37.3024 75.159 -44.3895 -163.4151 -48.6835 -168.232 72.7424 -50.4656 69.1939 -169.5607 72.1482 -168.1923 -46.9469 -163.856 -44.1965 77.0489 26.6916 -153.0692 154.1456 -25.6152 -94.4959 85.7434 101.4887 -76.9115 -78.7493 102.8505 -178.2617 1.9532 0.1051 -179.6799 178.8909 -0.4575 0.4456 -178.9029 -0.5893 179.0787 179.1988 -1.1332 -159.6951 21.2063 20.519 -158.5797 -0.516 179.8375 178.8367 -0.8098 0.5217 -179.8111 -179.1435 0.5237 0.031 -179.635 179.6758 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9460 LenP2D= 30648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00376 0.00521 0.00642 0.00881 0.01012 0.01683 0.01769 0.02051 0.02082 0.02085 0.02088 0.02103 0.02113 0.02122 0.02944 0.03205 0.03665 0.04813 0.05186 0.05294 0.05832 0.06344 0.07388 0.07906 0.08302 0.08765 0.08986 0.09692 0.13620 0.15728 0.15970 0.15985 0.16001 0.16042 0.16185 0.17197 0.18898 0.21981 0.22455 0.23071 0.23829 0.24164 0.24468 0.24779 0.24916 0.25011 0.25050 0.25384 0.25499 0.25933 0.26763 0.27566 0.29064 0.30204 0.31155 0.31545 0.32352 0.33022 0.33835 0.34298 0.34541 0.34575 0.34668 0.38253 0.41612 0.42416 0.43570 0.44204 0.45174 0.45359 0.45859 0.46339 0.47645 0.48402 0.49985 0.54450 0.56047 0.56942 0.57299 0.58191 0.58381 0.94008 0.96814 RFO step: Lambda=-3.47640918D-07. 1 2 3 0.00179416 0.00000151 0.00000000 0.00000110 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.67610 2.68498 2.63364 2.66173 2.63653 2.68026 2.71383 1.91631 2.40370 2.63952 1.88010 2.37511 2.95803 2.96765 2.95626 2.89951 2.07977 2.08548 2.84371 2.70055 2.67893 2.67897 2.81245 2.66759 2.06674 2.66505 2.06536 2.67018 2.06889 2.06856 1.87745 1.90641 1.99415 1.88965 1.84483 1.91659 1.88476 1.93297 1.96426 1.92568 1.87609 1.95190 1.86154 1.87963 1.84972 1.87481 1.97160 1.86765 1.90393 1.98837 1.87416 1.85883 1.92163 1.87448 1.97949 1.94962 2.07824 2.08117 2.11792 2.19068 2.01510 2.07676 2.09075 2.09686 2.09114 2.10765 2.07088 2.10445 2.10423 2.07037 2.10833 2.09584 2.08837 2.09897 2.09033 2.09341 2.09929 2.12273 1.97062 2.18959 0.43045 -1.71108 2.50023 -0.01273 3.10613 -0.82943 -3.02302 1.21514 1.29738 -0.89621 -2.94124 -2.87641 1.21318 -0.83184 -3.13473 1.09624 -0.98912 0.96043 -1.09179 3.10603 -1.11964 3.11133 1.02597 -1.11374 0.98662 3.10794 1.02744 3.12780 -1.03407 3.12659 -1.05624 1.06508 0.75466 -2.26994 2.93396 -0.09064 -1.29854 1.96005 2.36110 -0.81951 -0.89768 2.20490 3.06393 -0.17891 -0.03739 3.00295 -3.06815 0.05140 0.03714 -3.12650 0.00854 3.12596 -3.03213 0.08528 3.01837 -0.14698 -0.22449 2.89334 -0.00771 3.12928 -3.12683 0.01016 0.02124 -3.13924 -3.09565 0.02706 -0.02176 3.13879 3.12447 0.00183 -0.00002 0.00021 -0.00009 -0.00005 0.00010 0.00005 0.00001 -0.00003 -0.00008 -0.00002 0.00003 0.00006 -0.00001 0.00005 -0.00011 0.00000 -0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00008 0.00002 -0.00002 0.00000 0.00000 0.00007 0.00001 -0.00007 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00004 0.00004 0.00000 0.00006 -0.00007 -0.00006 -0.00009 0.00008 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00007 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00009 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00008 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00004 -0.00013 -0.00011 0.00015 0.00007 0.00006 -0.00009 0.00007 -0.00017 0.00007 0.00001 0.00010 0.00006 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00004 0.00000 -0.00008 0.00009 0.00005 -0.00002 -0.00015 0.00003 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00032 -0.00038 -0.00033 -0.00016 0.00032 0.00013 0.00006 -0.00001 0.00005 -0.00003 -0.00010 0.00025 0.00017 0.00011 -0.00037 -0.00042 -0.00039 -0.00032 -0.00038 -0.00035 -0.00054 -0.00060 -0.00057 -0.00079 -0.00086 -0.00072 -0.00086 -0.00094 -0.00080 -0.00060 -0.00068 -0.00054 0.00035 0.00079 0.00043 0.00087 0.00060 0.00104 0.00078 0.00079 0.00033 0.00034 -0.00006 -0.00009 -0.00007 -0.00010 0.00003 0.00017 0.00004 0.00017 0.00001 0.00000 0.00004 0.00003 0.00002 0.00052 -0.00001 0.00050 0.00004 0.00003 -0.00009 -0.00010 0.00007 0.00009 0.00009 0.00010 -0.00010 -0.00011 -0.00009 -0.00010 -0.00009 0.00055 -0.00030 -0.00032 0.00031 0.00005 0.00000 -0.00007 -0.00009 -0.00002 0.00005 0.00004 0.00003 0.00027 -0.00030 0.00005 -0.00004 0.00006 0.00016 -0.00005 -0.00005 -0.00004 0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00046 0.00007 0.00039 0.00003 -0.00029 0.00035 -0.00005 -0.00049 0.00021 0.00011 -0.00009 -0.00017 -0.00015 0.00009 0.00005 -0.00005 0.00011 0.00000 -0.00009 -0.00003 0.00020 0.00017 0.00022 -0.00002 -0.00034 -0.00020 -0.00002 0.00010 -0.00007 0.00007 -0.00011 0.00004 -0.00003 0.00025 -0.00023 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00016 0.00014 -0.00053 -0.00127 -0.00056 0.00059 -0.00025 0.00115 0.00114 0.00102 0.00173 0.00172 0.00160 0.00130 0.00129 0.00118 0.00259 0.00252 0.00259 0.00185 0.00177 0.00185 0.00200 0.00192 0.00200 0.00103 0.00122 0.00080 0.00131 0.00150 0.00107 0.00141 0.00160 0.00117 -0.00136 -0.00142 -0.00119 -0.00125 -0.00127 -0.00133 0.00067 0.00062 0.00072 0.00067 -0.00032 -0.00050 -0.00027 -0.00045 0.00022 0.00036 0.00018 0.00032 0.00010 0.00006 0.00025 0.00021 0.00101 0.00013 0.00084 -0.00004 0.00007 -0.00002 -0.00007 -0.00016 0.00015 0.00011 0.00020 0.00016 -0.00024 -0.00020 -0.00015 -0.00011 -0.00005 0.00054 -0.00026 -0.00022 0.00027 0.00009 -0.00001 -0.00008 -0.00011 -0.00006 0.00007 0.00007 0.00000 0.00024 -0.00038 0.00010 -0.00006 0.00008 0.00016 -0.00006 -0.00009 -0.00006 -0.00002 0.00000 -0.00004 -0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00052 0.00011 0.00035 -0.00010 -0.00040 0.00049 0.00002 -0.00043 0.00012 0.00018 -0.00025 -0.00011 -0.00014 0.00019 0.00011 -0.00005 0.00011 0.00002 -0.00012 -0.00007 0.00016 0.00018 0.00014 0.00008 -0.00029 -0.00022 -0.00017 0.00013 0.00000 0.00008 -0.00012 0.00005 -0.00002 0.00024 -0.00023 -0.00003 0.00009 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00001 -0.00004 -0.00013 0.00017 -0.00084 -0.00165 -0.00088 0.00043 0.00007 0.00128 0.00119 0.00101 0.00177 0.00168 0.00151 0.00155 0.00146 0.00129 0.00223 0.00210 0.00220 0.00153 0.00140 0.00150 0.00146 0.00133 0.00143 0.00025 0.00036 0.00008 0.00045 0.00056 0.00028 0.00081 0.00092 0.00064 -0.00101 -0.00062 -0.00076 -0.00038 -0.00067 -0.00029 0.00145 0.00142 0.00105 0.00101 -0.00038 -0.00058 -0.00034 -0.00055 0.00025 0.00053 0.00023 0.00050 0.00012 0.00005 0.00030 0.00023 0.00103 0.00065 0.00084 0.00046 0.00012 0.00001 -0.00016 -0.00026 0.00023 0.00020 0.00029 0.00026 -0.00034 -0.00031 -0.00024 -0.00021 2.67605 2.68553 2.63338 2.66150 2.63680 2.68035 2.71382 1.91622 2.40359 2.63946 1.88017 2.37518 2.95803 2.96789 2.95588 2.89961 2.07971 2.08556 2.84387 2.70049 2.67884 2.67891 2.81243 2.66759 2.06670 2.66503 2.06540 2.67011 2.06888 2.06855 1.87797 1.90652 1.99450 1.88955 1.84443 1.91708 1.88478 1.93254 1.96438 1.92586 1.87584 1.95179 1.86139 1.87982 1.84983 1.87476 1.97171 1.86767 1.90382 1.98831 1.87433 1.85901 1.92177 1.87456 1.97920 1.94940 2.07808 2.08129 2.11792 2.19075 2.01498 2.07681 2.09073 2.09710 2.09091 2.10762 2.07097 2.10439 2.10422 2.07040 2.10831 2.09582 2.08835 2.09901 2.09035 2.09338 2.09930 2.12269 1.97048 2.18976 0.42960 -1.71273 2.49934 -0.01230 3.10620 -0.82815 -3.02183 1.21615 1.29915 -0.89453 -2.93973 -2.87486 1.21465 -0.83055 -3.13250 1.09833 -0.98692 0.96195 -1.09039 3.10753 -1.11818 3.11266 1.02740 -1.11349 0.98698 3.10801 1.02789 3.12836 -1.03379 3.12740 -1.05532 1.06572 0.75366 -2.27056 2.93320 -0.09102 -1.29921 1.95976 2.36255 -0.81809 -0.89663 2.20591 3.06355 -0.17950 -0.03773 3.00241 -3.06790 0.05192 0.03736 -3.12600 0.00866 3.12601 -3.03184 0.08552 3.01941 -0.14633 -0.22365 2.89380 -0.00759 3.12929 -3.12699 0.00989 0.02146 -3.13905 -3.09536 0.02731 -0.02210 3.13848 3.12423 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000034 0.008908 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 15 16 16 17 17 18 18 19 19 20 20 21 13 13 13 14 14 14 11 25 15 22 30 22 12 13 14 15 23 24 16 17 18 19 22 20 26 21 27 21 28 29 1.4161 1.4208 1.3937 1.4085 1.3952 1.4183 1.4361 1.0141 1.272 1.3968 0.9949 1.2569 1.5653 1.5704 1.5644 1.5344 1.1006 1.1036 1.5048 1.4291 1.4176 1.4177 1.4883 1.4116 1.0937 1.4103 1.0929 1.413 1.0948 1.0946 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 22 7 7 7 12 12 13 11 11 11 15 15 23 1 1 1 2 2 3 4 4 4 5 5 6 8 8 12 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 9 9 10 7 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 30 12 13 14 13 14 14 15 23 24 23 24 24 2 3 11 3 11 11 5 6 11 6 11 11 12 16 16 17 18 18 19 22 22 20 26 26 21 27 27 21 28 28 20 29 29 10 17 17 107.5698 109.2293 114.2565 108.269 105.7008 109.8123 107.989 110.7511 112.544 110.3331 107.4922 111.8355 106.6582 107.6951 105.981 107.4185 112.9642 107.0086 109.0874 113.9255 107.3816 106.5033 110.1012 107.3999 113.4162 111.7051 119.0746 119.242 121.3478 125.5166 115.457 118.9898 119.7913 120.141 119.8135 120.7593 118.6525 120.576 120.5636 118.6234 120.7983 120.0827 119.6546 120.2622 119.7669 119.9436 120.2807 121.6234 112.9079 125.4545 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 25 25 25 30 30 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 11 11 23 23 24 24 8 8 12 12 15 15 18 18 15 15 17 17 16 16 22 22 16 16 19 19 16 16 26 26 17 17 27 27 18 18 28 7 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 12 13 14 10 17 15 23 24 15 23 24 15 23 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 16 8 16 8 16 17 18 17 18 19 22 19 22 20 26 20 26 21 27 21 27 9 10 9 10 21 28 21 28 20 29 20 29 19 29 19 24.6627 -98.0377 143.2525 -0.7295 177.9682 -47.523 -173.2065 69.6224 74.3342 -51.3493 -168.5204 -164.8062 69.5104 -47.6607 -179.6069 62.8097 -56.6727 55.0284 -62.555 177.9626 -64.1504 178.2662 58.7838 -63.8125 56.5291 178.0717 58.868 179.2097 -59.2477 179.1402 -60.5181 61.0245 43.2391 -130.0578 168.1036 -5.1933 -74.4007 112.3024 135.2809 -46.9545 -51.4332 126.3314 175.5503 -10.2509 -2.1422 172.0566 -175.7922 2.9448 2.1277 -179.1353 0.4895 179.1043 -173.7284 4.8864 172.9401 -8.4212 -12.8624 165.7762 -0.4415 179.2945 -179.1541 0.5819 1.2169 -179.8654 -177.3676 1.5502 -1.2467 179.8393 179.0189 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1164191999999 AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111177 0.000000 2.123651 2.112025 0.000000 4.250900 4.841038 4.209099 0.000000 3.127971 4.223453 2.861913 2.117560 0.000000 2.962398 4.310655 3.923395 2.120850 2.116889 0.000000 3.578447 3.031218 2.648969 2.605113 2.832181 3.532165 0.000000 4.554866 3.031795 4.235251 4.582101 5.229541 5.075277 2.675794 0.000000 7.781646 7.098081 8.421196 6.557466 8.172118 6.885652 6.514722 4.850364 0.000000 6.014792 5.556407 6.518543 4.328707 5.984888 4.836347 4.481382 3.501882 2.233863 0.000000 2.461756 2.444984 2.437703 2.412487 2.455487 2.451953 1.402700 2.872898 6.201300 4.166808 0.000000 3.141130 2.851446 3.734175 3.052943 3.751768 2.877032 2.474294 2.389406 4.797852 2.913584 1.530090 0.000000 1.340151 1.343112 1.333918 3.760684 2.897602 3.179118 2.391852 3.471877 7.278917 5.443084 1.573052 2.558071 0.000000 2.934992 3.790355 3.121542 1.336252 1.335557 1.341379 2.305691 4.307468 6.854414 4.679677 1.569719 2.551166 2.593520 0.000000 4.035441 2.889383 4.295004 4.279618 4.994445 4.379679 2.943709 1.211853 4.281793 2.861598 2.558502 1.510541 3.227091 3.901659 0.000000 4.823340 3.729835 5.485335 5.502369 6.255064 5.280439 4.437588 2.378527 3.647296 3.002908 3.870325 2.553681 4.311016 5.101739 1.504412 0.000000 5.940277 5.079156 6.714051 5.969130 7.070737 5.845871 5.356110 3.371305 2.360676 2.435614 4.812086 3.337553 5.506041 5.808132 2.552921 1.406710 0.000000 4.876139 3.615261 5.644652 6.516726 6.908874 6.006825 5.201640 3.133470 4.766366 4.386809 4.560158 3.468598 4.522643 5.889108 2.484187 1.398330 2.426913 0.000000 6.909693 6.062416 7.857267 7.292948 8.332382 6.975776 6.708622 4.604736 2.712326 3.624868 6.092010 4.610755 6.621267 7.076485 3.829312 2.431067 1.402887 2.799648 0.000000 6.014791 4.901276 6.963912 7.741025 8.189704 7.103004 6.583644 4.434922 4.945662 5.137346 5.890782 4.701177 5.826260 7.136784 3.782202 2.424796 2.799529 1.400523 2.419942 0.000000 6.938812 5.987340 7.963198 8.080007 8.826685 7.532821 7.232670 5.035744 4.099597 4.833129 6.546360 5.168845 6.754618 7.656936 4.307269 2.803992 2.427081 2.424950 1.398122 1.396656 0.000000 6.426899 5.767436 7.060815 5.408975 6.891331 5.656057 5.242613 3.671145 1.370810 1.213372 4.852529 3.432045 5.909407 5.578469 2.974929 2.512750 1.482984 3.791007 2.491730 4.282385 3.778557 0.000000 2.851819 3.014069 4.065593 3.613774 4.065597 2.734343 3.419637 3.257480 4.997301 3.349277 2.193876 1.112457 2.760457 2.909682 2.179044 2.643915 3.359800 3.314044 4.424093 4.382208 4.847807 3.674514 0.000000 4.063982 3.965981 4.610332 2.674731 3.986816 2.904577 2.869120 2.908280 4.198604 2.086972 2.196543 1.134113 3.536883 2.668846 2.113860 2.979573 3.301767 4.154984 4.618882 5.256287 5.447205 2.909734 1.762545 0.000000 4.111213 3.026809 3.174122 3.416246 3.843070 4.339661 1.018888 1.854893 6.085366 4.244622 2.020552 2.574451 2.837233 3.213633 2.475472 3.958997 4.899463 4.717484 6.234826 6.092281 6.739326 4.860403 3.610096 3.003439 0.000000 4.340898 2.856301 4.959050 6.538382 6.614497 5.972007 4.941740 3.106428 5.744379 5.095945 4.338218 3.577665 3.963727 5.756081 2.676056 2.165746 3.420329 1.092671 3.892164 2.160722 3.411625 4.675779 3.466766 4.479014 4.482676 0.000000 7.837534 7.090476 8.813137 7.849649 9.065186 7.608147 7.498462 5.463342 2.359379 3.869641 6.909413 5.396515 7.566646 7.769174 4.712984 3.421070 2.163584 3.894663 1.095101 3.415020 2.168494 2.691524 5.217423 5.212709 7.039570 4.987119 0.000000 6.382346 5.247659 7.349934 8.579698 8.827840 7.811601 7.298228 5.208228 6.007367 6.214275 6.589065 5.531904 6.290149 7.864645 4.644285 3.411780 3.891672 2.160506 3.410944 1.092151 2.162220 5.374534 5.149970 6.195405 6.814326 2.481174 4.319300 0.000000 7.880059 6.974464 8.980045 9.119657 9.862360 8.499317 8.322168 6.105198 4.734363 5.760941 7.613129 6.231501 7.772249 8.693425 5.398394 3.895241 3.414967 3.414734 2.159690 2.161960 1.091251 4.650128 5.846819 6.482141 7.825836 4.312460 2.494988 2.493688 0.000000 8.261453 7.682860 8.819320 6.505321 8.291350 7.040733 6.725651 5.339270 1.001169 2.348922 6.506053 5.199486 7.727405 6.989065 4.844353 4.446133 3.252303 5.655319 3.704121 5.921868 5.096016 1.978514 5.482241 4.422844 6.353048 6.588804 3.283796 6.991704 5.711857 0.000000 0.4749599 0.1852929 0.1537501 -24.30905 -18.83434 -18.81138 -18.79597 -18.78791 -10.16284 -10.16187 -10.06915 -10.04181 -10.03739 -9.96453 -9.96111 -9.94691 -9.94682 -9.94643 -9.94622 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2.265419 0.000000 2.264800 2.262636 0.000000 4.335175 4.874783 4.317946 0.000000 3.623565 4.307834 2.768140 2.259343 0.000000 2.780497 4.309437 3.539657 2.265086 2.267540 0.000000 3.706340 2.857537 2.874010 2.826012 2.808119 3.664389 0.000000 4.527434 3.093989 4.651020 4.487582 5.228000 5.154159 2.650719 0.000000 6.215831 6.600771 7.995954 6.531876 7.986008 6.224509 6.971089 5.482560 0.000000 5.363383 5.433121 6.646992 4.605574 6.288660 4.941605 5.022894 3.712528 2.317679 0.000000 2.491379 2.438087 2.486701 2.438407 2.475611 2.469847 1.436095 2.925940 6.060909 4.359766 0.000000 2.951038 2.954853 3.827499 2.887966 3.799913 2.926383 2.521831 2.422606 4.527570 2.836594 1.565324 0.000000 1.416132 1.420833 1.393664 3.817868 3.016972 3.002663 2.437728 3.620595 6.620374 5.330024 1.570412 2.565697 0.000000 3.056843 3.817624 3.011100 1.408525 1.395193 1.418333 2.392823 4.313059 6.603177 4.911213 1.564387 2.531813 2.579610 0.000000 3.757287 2.859368 4.474661 4.192958 5.025455 4.428229 2.956978 1.271985 4.429118 2.842794 2.578008 1.534355 3.205340 3.904361 0.000000 4.202527 3.408016 5.365325 5.500463 6.274627 5.344019 4.379398 2.398447 3.728105 2.947189 3.826757 2.649739 4.035134 5.118894 1.504828 0.000000 4.865302 4.608634 6.405104 6.022648 7.050634 5.715713 5.487894 3.627643 2.405062 2.442278 4.734864 3.314643 5.021662 5.771685 2.608708 1.429067 0.000000 4.562065 3.293371 5.512839 6.546398 6.965297 6.268793 4.916262 2.900685 4.856652 4.346641 4.534078 3.718183 4.336325 5.981073 2.471454 1.417627 2.452673 0.000000 5.685582 5.446634 7.362333 7.381903 8.279569 6.857531 6.755105 4.805994 2.751862 3.679881 5.975023 4.639509 6.014021 7.035905 3.881302 2.462742 1.417652 2.820871 0.000000 5.429756 4.395261 6.602957 7.810710 8.204867 7.321516 6.299160 4.285176 5.032445 5.139642 5.816219 4.933759 5.456588 7.205828 3.790666 2.459528 2.832793 1.411628 2.442158 0.000000 5.929847 5.357324 7.446192 8.173877 8.791343 7.576299 7.100754 5.074613 4.161820 4.875079 6.432818 5.309051 6.197659 7.664950 4.343837 2.844933 2.455993 2.447218 1.410285 1.412999 0.000000 5.320155 5.423514 6.881611 5.518800 6.938035 5.419553 5.657004 4.090888 1.396775 1.256853 4.855700 3.295838 5.500130 5.564630 3.059461 2.528466 1.488285 3.815063 2.514497 4.315756 3.810977 0.000000 2.550724 3.225544 4.052300 3.371062 4.140456 2.683312 3.450038 3.326430 4.022047 2.838679 2.204250 1.100566 2.737480 2.848351 2.195828 2.741236 3.047053 3.828971 4.238684 4.829069 4.994283 3.000960 0.000000 3.895024 3.992572 4.627827 2.400266 3.951377 3.077837 2.836844 2.795837 4.430910 2.400396 2.169476 1.103591 3.498616 2.622474 2.131424 3.276654 3.698114 4.502101 5.096383 5.702694 5.948184 3.245016 1.779747 0.000000 4.154708 2.897376 3.579925 3.437461 3.797322 4.367188 1.014065 1.748399 6.615380 4.637446 1.992464 2.480567 2.924829 3.197747 2.382147 3.804386 4.989950 4.295886 6.244720 5.705580 6.546472 5.244146 3.520385 2.778527 0.000000 4.533516 2.789883 5.035094 6.517790 6.699724 6.360093 4.476156 2.636992 5.833337 5.017659 4.344336 3.877998 4.034230 5.882422 2.620084 2.166246 3.438618 1.093671 3.914502 2.181622 3.441802 4.687880 4.192857 4.716079 3.833278 0.000000 6.420851 6.427811 8.236271 7.947906 8.978170 7.372380 7.624851 5.737758 2.358060 3.947531 6.769628 5.360326 6.874830 7.686870 4.767104 3.444843 2.165352 3.913338 1.092942 3.438428 2.182162 2.703305 4.850926 5.686911 7.148915 5.006912 0.000000 6.002885 4.780330 6.990535 8.649900 8.853546 8.123375 6.900224 4.961389 6.098805 6.212901 6.519377 5.811791 5.984626 7.961466 4.642938 3.446808 3.927572 2.172693 3.436492 1.094808 2.180454 5.409802 5.747905 6.638425 6.304298 2.509674 4.348534 0.000000 6.794384 6.290359 8.365276 9.228309 9.805434 8.529848 8.169743 6.145818 4.789111 5.820330 7.480500 6.373736 7.155836 8.691990 5.437767 3.939551 3.445963 3.440540 2.174450 2.180506 1.094632 4.685761 5.994389 7.011528 7.621798 4.349647 2.516420 2.516690 0.000000 6.715495 7.222029 8.441632 6.464936 8.108418 6.311835 7.260733 5.946446 0.994907 2.387079 6.369926 4.855287 7.096220 6.718158 4.941039 4.476147 3.262395 5.701343 3.736946 5.979371 5.146741 1.963718 4.393891 4.543157 6.951898 6.626335 3.306388 7.054946 5.767893 0.000000 0.4530197 0.1925933 0.1632503 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= 230 230 230 231 232 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9514 LenP2D= 30777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1360.11569658865 -1360.03531567095 0.080380917697 -1360.45480991935 -0.419494248400 -1360.46524537303 -0.010435453680 -1360.54022876333 -0.074983390299 -1360.54447055701 -0.004241793685 -1360.54523749911 -0.000766942098 -1360.54532546038 -0.000087961269 -1360.54533710202 -0.000011641640 -1360.54514348556 0.000193616455 -1360.54514368498 -0.000000199417 -1360.54514375384 -0.000000068857 -1360.54514397637 -0.000000222536 -1360.54514398766 -0.000000011284 -1360.54514398933 -0.000000001668 -1360.54514398941 -0.000000000079 -1360.54514398943 -0.000000000027 -1360.54514399 17 1.356565106974e+03 -7.256602054359e+03 2.515548749229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14735305e+00 3.14792137e-01 7.04776730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008261210 0.007695593 0.073331224 -0.061549471 0.030307392 -0.030231069 0.055753483 -0.002366944 -0.036826708 -0.020289066 -0.059944474 -0.025421614 0.061645158 0.026980789 -0.018945737 -0.025188417 0.014883866 0.067382303 -0.005345246 -0.008400657 -0.039234957 0.011758810 0.002975892 -0.076417325 -0.027599951 -0.012703989 0.000039727 0.062213996 -0.025282457 -0.004934754 0.006097393 0.004873312 0.005110179 0.000784896 -0.015285217 0.024535735 0.001082591 -0.034078125 0.002167773 -0.018644222 0.021597292 -0.015000713 -0.012149809 -0.003983696 0.066790654 0.006704887 -0.002175858 -0.003407794 0.000220455 -0.007553607 0.001012307 0.005387529 0.009762246 -0.003616425 -0.011681770 -0.004157272 0.003911907 0.000411838 0.012137687 0.000114013 -0.011209720 0.000669507 0.004794841 -0.043019423 0.019447844 0.002692655 0.000910837 0.001044335 -0.005415338 0.004428165 0.013446390 -0.005550988 0.006974501 -0.000506948 0.012832131 0.001805541 -0.000024323 -0.000636473 0.001800143 0.000379733 -0.000959228 -0.000193738 0.001942458 0.000013938 -0.001994581 0.000789878 0.000941310 0.002623981 0.007529353 0.000928427 0.076417325 0.024694485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.59401892010 -1360.59407223236 -0.000053312261 -1360.59407111254 0.000001119824 -1360.59407278940 -0.000001676858 -1360.59407283758 -0.000000048184 -1360.59407289599 -0.000000058407 -1360.59407289779 -0.000000001799 -1360.59407289829 -0.000000000497 -1360.59407289828 0.000000000007 -1360.59407289833 -0.000000000053 -1360.59407290 10 1.354755187592e+03 -7.230966800397e+03 2.503962684953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.325528 -24.324139 -24.323354 -24.320167 -24.319446 -24.319265 -18.842756 -18.807695 -18.799508 -18.792085 -10.172138 -10.170913 -10.073189 -10.047896 -10.044476 -9.972171 -9.968894 -9.954837 -9.952636 -9.952216 -9.951544 -9.951053 -1.213901 -1.207750 -1.136451 -1.133542 -1.131052 -1.128553 -1.050475 -1.007919 -0.975606 -0.969246 -0.829797 -0.782038 -0.743548 -0.735029 -0.699695 -0.665502 -0.646003 -0.610730 -0.597004 -0.586599 -0.556547 -0.551596 -0.545524 -0.532851 -0.528272 -0.520397 -0.507567 -0.492557 -0.470563 -0.468012 -0.452199 -0.451031 -0.439604 -0.434247 -0.426958 -0.420816 -0.414667 -0.411818 -0.405290 -0.404412 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5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13104 0.86122 1.03202 0.91042 1.37587 1.41588 1.11573 0.48148 0.49821 0.33079 1.13102 0.86123 1.03027 0.91364 1.28613 1.27177 1.35188 0.43258 0.42065 0.46563 1.13104 0.86119 1.03524 0.90443 1.14347 1.35410 1.41168 0.33756 0.45318 0.48661 1.13103 0.86121 1.03309 0.90748 1.41159 1.15668 1.34045 0.49790 0.35009 0.45306 1.13104 0.86119 1.03454 0.90737 1.10633 1.39226 1.41043 0.31433 0.47596 0.48788 1.13104 0.86122 1.03171 0.91188 1.39637 1.39903 1.11205 0.49104 0.49128 0.33023 1.13232 0.85940 0.94381 0.92479 1.16941 1.33161 0.94608 0.38115 0.50857 0.20949 1.13252 0.85915 0.97105 0.89559 1.25574 1.05543 1.05948 0.40964 0.37547 0.22643 1.13235 0.85939 0.95264 0.89278 1.19798 1.05058 1.20022 0.43302 0.26941 0.43792 1.13253 0.85915 0.97331 0.87353 1.06944 1.22605 1.08051 0.30760 0.37087 0.35620 1.17442 0.81390 0.73828 0.55803 0.88978 0.85490 0.78158 0.08270 0.08511 0.01237 1.17418 0.81408 0.71872 0.70762 0.82950 0.93449 0.94254 0.06268 0.17929 0.24960 1.17492 0.81372 0.82038 0.29325 0.69036 0.85709 0.72295 0.07013 0.08876 0.07729 1.17488 0.81374 0.81439 0.30534 0.77574 0.78829 0.71427 0.07297 0.09293 0.07956 1.17468 0.81366 0.79542 0.39991 0.89317 0.70385 0.83495 0.04169 0.14748 0.01454 1.17435 0.81378 0.75476 0.46436 0.87393 0.91777 0.81118 -0.06484 -0.08592 0.07473 1.17433 0.81386 0.75138 0.48538 0.90510 0.87734 0.83190 -0.03547 -0.03046 0.13053 1.17441 0.81395 0.75862 0.56417 0.89704 0.90973 0.79703 0.13257 0.07800 0.20847 1.17440 0.81397 0.75692 0.56763 0.88908 0.92887 0.78591 0.14828 0.04918 0.19893 1.17443 0.81410 0.76002 0.53675 0.86880 0.94199 0.78647 0.03078 0.15202 0.15905 1.17442 0.81412 0.75825 0.53938 0.89615 0.91028 0.79560 0.14758 0.00292 0.17254 1.17461 0.81377 0.80329 0.26143 0.77407 0.91723 0.75446 0.11609 0.15039 0.12690 0.50674 0.21095 0.49554 0.17126 0.44925 0.16437 0.51052 0.21298 0.51002 0.20484 0.51334 0.23808 0.51360 0.23959 0.46916 0.13432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O O O O C C C C C C C C C C C C H H H H H H H H -0.152668 -0.164801 -0.118501 -0.142577 -0.121333 -0.155851 -0.406649 -0.240495 -0.426285 -0.249173 0.008916 -0.612695 0.391153 0.367896 0.180656 0.265899 0.096107 -0.333979 -0.313179 -0.224410 -0.211240 0.107747 0.282315 0.333202 0.386382 0.276508 0.285146 0.248577 0.246807 0.396528 0.00000 -3.05445960e+00 1.85155882e-01 6.81432957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7637 0.4706 1.7320 7.9684 -121.1329 -114.2445 -130.7630 -1.6465 -5.3561 -5.0013 0.9139 7.8023 -8.7162 -1.6465 -5.3561 -5.0013 -109.0759 2.1431 -35.6950 -57.5584 14.8499 13.4616 5.2230 -2.5659 -1.3431 8.6391 -5055.4351 -1579.8093 -813.2433 95.5755 -92.9936 208.5405 -21.7149 -23.5746 70.0925 -985.7098 -1022.0812 -414.0104 18.4679 -51.7246 67.6176 0 -1360.5940729 4.757E-9 5.408E-5 0.6794437,5.8008344,-6.4802781,-1.2241117,-3.9821302,-3.7183363 C01 [X(C12H8F6O4)] -3.0544596 0.1851559 0.681433 @ 0.000029615 -0.000000588 -0.000010101 -0.000124552 0.000138034 -0.000100100 -0.000073866 -0.000051623 -0.000003750 -0.000001878 0.000055968 0.000012061 0.000083258 0.000075224 -0.000017831 -0.000036270 0.000031932 0.000046983 -0.000038249 0.000016577 0.000010017 0.000049700 -0.000033320 0.000097826 0.000004399 0.000035558 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AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000293580 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H8F6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.1164191999999 0 1 AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25485.inp" -scrdir="/scratch/" chk=000293580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293580 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 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000081 0.067849 0.023243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.092103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.6548387585 236 560 236 83 83 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1164191999999 AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265419 0.000000 2.264800 2.262635 0.000000 4.335175 4.874783 4.317946 0.000000 3.623566 4.307834 2.768140 2.259344 0.000000 2.780497 4.309437 3.539657 2.265087 2.267541 0.000000 3.706340 2.857538 2.874011 2.826012 2.808119 3.664390 0.000000 4.527434 3.093989 4.651020 4.487582 5.228000 5.154160 2.650719 0.000000 6.215830 6.600771 7.995953 6.531875 7.986008 6.224509 6.971089 5.482560 0.000000 5.363383 5.433121 6.646993 4.605574 6.288660 4.941606 5.022894 3.712529 2.317678 0.000000 2.491378 2.438087 2.486701 2.438407 2.475612 2.469847 1.436096 2.925940 6.060908 4.359766 0.000000 2.951037 2.954853 3.827499 2.887966 3.799913 2.926383 2.521831 2.422605 4.527570 2.836594 1.565324 0.000000 1.416131 1.420833 1.393663 3.817868 3.016972 3.002663 2.437729 3.620596 6.620374 5.330025 1.570413 2.565697 0.000000 3.056843 3.817624 3.011100 1.408525 1.395193 1.418333 2.392823 4.313059 6.603177 4.911214 1.564387 2.531813 2.579610 0.000000 3.757286 2.859368 4.474661 4.192958 5.025455 4.428229 2.956978 1.271985 4.429118 2.842794 2.578008 1.534354 3.205340 3.904362 0.000000 4.202527 3.408016 5.365325 5.500463 6.274628 5.344020 4.379398 2.398447 3.728105 2.947189 3.826757 2.649739 4.035134 5.118894 1.504828 0.000000 4.865301 4.608635 6.405104 6.022648 7.050634 5.715713 5.487894 3.627644 2.405062 2.442278 4.734863 3.314643 5.021662 5.771686 2.608708 1.429067 0.000000 4.562064 3.293372 5.512839 6.546398 6.965297 6.268794 4.916262 2.900685 4.856652 4.346641 4.534078 3.718182 4.336326 5.981073 2.471454 1.417626 2.452673 0.000000 5.685582 5.446634 7.362332 7.381903 8.279569 6.857532 6.755104 4.805994 2.751863 3.679880 5.975023 4.639509 6.014021 7.035905 3.881301 2.462742 1.417652 2.820870 0.000000 5.429755 4.395261 6.602956 7.810710 8.204867 7.321516 6.299160 4.285176 5.032446 5.139642 5.816219 4.933759 5.456588 7.205828 3.790666 2.459528 2.832794 1.411628 2.442159 0.000000 5.929847 5.357324 7.446191 8.173876 8.791343 7.576299 7.100754 5.074612 4.161820 4.875078 6.432818 5.309050 6.197658 7.664950 4.343836 2.844933 2.455993 2.447217 1.410284 1.412999 0.000000 5.320154 5.423514 6.881611 5.518799 6.938035 5.419553 5.657004 4.090888 1.396775 1.256852 4.855700 3.295838 5.500130 5.564630 3.059461 2.528466 1.488285 3.815062 2.514498 4.315756 3.810976 0.000000 2.550724 3.225545 4.052301 3.371063 4.140457 2.683313 3.450038 3.326430 4.022046 2.838679 2.204250 1.100567 2.737481 2.848352 2.195828 2.741236 3.047052 3.828971 4.238684 4.829069 4.994283 3.000959 0.000000 3.895024 3.992572 4.627827 2.400266 3.951378 3.077838 2.836844 2.795836 4.430910 2.400396 2.169477 1.103591 3.498617 2.622474 2.131424 3.276654 3.698113 4.502101 5.096383 5.702694 5.948183 3.245016 1.779747 0.000000 4.154707 2.897376 3.579925 3.437461 3.797322 4.367189 1.014065 1.748400 6.615380 4.637447 1.992465 2.480567 2.924829 3.197747 2.382148 3.804387 4.989951 4.295887 6.244720 5.705580 6.546472 5.244146 3.520386 2.778528 0.000000 4.533515 2.789883 5.035094 6.517790 6.699724 6.360094 4.476157 2.636993 5.833337 5.017659 4.344337 3.877997 4.034230 5.882423 2.620084 2.166246 3.438618 1.093671 3.914501 2.181620 3.441801 4.687879 4.192857 4.716079 3.833278 0.000000 6.420850 6.427811 8.236270 7.947905 8.978171 7.372380 7.624851 5.737758 2.358061 3.947531 6.769628 5.360326 6.874830 7.686870 4.767104 3.444843 2.165352 3.913338 1.092942 3.438428 2.182162 2.703306 4.850926 5.686910 7.148915 5.006911 0.000000 6.002885 4.780330 6.990535 8.649900 8.853547 8.123375 6.900224 4.961389 6.098805 6.212901 6.519377 5.811791 5.984626 7.961466 4.642938 3.446808 3.927572 2.172694 3.436492 1.094808 2.180453 5.409802 5.747905 6.638425 6.304298 2.509673 4.348534 0.000000 6.794384 6.290360 8.365276 9.228309 9.805435 8.529849 8.169744 6.145819 4.789111 5.820330 7.480500 6.373737 7.155837 8.691991 5.437767 3.939552 3.445963 3.440541 2.174450 2.180507 1.094633 4.685761 5.994389 7.011529 7.621799 4.349647 2.516420 2.516690 0.000000 6.715495 7.222029 8.441633 6.464936 8.108419 6.311835 7.260733 5.946446 0.994906 2.387079 6.369926 4.855287 7.096220 6.718159 4.941039 4.476147 3.262395 5.701342 3.736946 5.979372 5.146740 1.963718 4.393891 4.543157 6.951899 6.626335 3.306388 7.054946 5.767893 0.000000 C12H8F6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1164191999999 AuxInfo=1/0/N:20,21,18,19,12,16,17,15,22,11,13,14,1,2,3,4,5,6,8,9,10,7/E:(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.1,21.1/rA:30FFFFFFOO1OO1CCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s7;s11;s1s2s3s11;s4s5s6s11;s8s12;s15;s16;s16;s17;s18;s19s20;s9s10s17;s12;s12;s7;s18;s19;s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4530197 0.1925933 0.1632503 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9514 LenP2D= 30777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1360.13232478268 -1359.90708120741 0.225243575272 -1360.47863696352 -0.571555756108 -1360.50713623066 -0.028499267143 -1360.58643678340 -0.079300552736 -1360.59269282334 -0.006256039941 -1360.59384038353 -0.001147560192 -1360.59399442592 -0.000154042387 -1360.59402142779 -0.000027001869 -1360.59402062107 0.000000806719 -1360.59402052913 0.000000091944 -1360.59402097916 -0.000000450033 -1360.59402108318 -0.000000104026 -1360.59402110908 -0.000000025891 -1360.59402111255 -0.000000003478 -1360.59402111288 -0.000000000323 -1360.59402111291 -0.000000000033 -1360.59402111289 0.000000000019 -1360.59402111 18 1.354755257615e+03 -7.230966835454e+03 2.503962717967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727659. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.37D-14 1.08D-09 XBig12= 3.09D+02 7.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.37D-14 1.08D-09 XBig12= 9.74D+01 1.78D+00. 90 vectors produced by pass 2 Test12= 1.37D-14 1.08D-09 XBig12= 5.67D-01 8.07D-02. 90 vectors produced by pass 3 Test12= 1.37D-14 1.08D-09 XBig12= 5.95D-04 2.31D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.08D-09 XBig12= 1.66D-07 3.37D-05. 20 vectors produced by pass 5 Test12= 1.37D-14 1.08D-09 XBig12= 1.37D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.08D-09 XBig12= 3.43D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.64D-15 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.641 9.798 155.605 30.047 -7.468 106.465 296.975 21.344 306.049 92.216 -22.772 224.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.900S 2018-04-23T18:24:48.000+02:00 -24.32553 -24.32414 -24.32336 -24.32019 -24.31945 -24.31928 -18.84276 -18.80769 -18.79950 -18.79209 -10.17212 -10.17091 -10.07318 -10.04789 -10.04448 -9.97216 -9.96889 -9.95483 -9.95263 -9.95220 -9.95154 -9.95104 -1.21390 -1.20775 -1.13645 -1.13354 -1.13106 -1.12856 -1.05047 -1.00792 -0.97561 -0.96924 -0.82979 -0.78203 -0.74354 -0.73503 -0.69969 -0.66550 -0.64600 -0.61073 -0.59700 -0.58660 -0.55654 -0.55159 -0.54552 -0.53285 -0.52827 -0.52040 -0.50756 -0.49256 -0.47056 -0.46801 -0.45220 -0.45103 -0.43960 -0.43425 -0.42696 -0.42081 -0.41467 -0.41182 -0.40529 -0.40442 -0.39823 -0.39089 -0.38210 -0.37831 -0.37399 -0.37165 -0.36938 -0.36691 -0.36355 -0.36144 -0.35920 -0.35643 -0.34922 -0.34386 -0.32189 -0.30785 -0.27670 -0.27367 -0.26787 -0.26420 -0.25205 -0.14113 -0.10804 -0.07210 -0.03401 -0.02333 0.00061 0.01250 0.02505 0.02757 0.03116 0.04501 0.06670 0.07312 0.08364 0.10121 0.10473 0.10948 0.11767 0.13098 0.13264 0.13953 0.14387 0.16201 0.16441 0.17410 0.17823 0.19341 0.20557 0.21832 0.22431 0.22910 0.23646 0.24273 0.25007 0.25708 0.26920 0.27214 0.28166 0.29774 0.30579 0.30996 0.32028 0.32323 0.33949 0.33985 0.34578 0.35318 0.36582 0.36776 0.37370 0.37707 0.38738 0.39784 0.40370 0.41154 0.42133 0.43600 0.44320 0.44760 0.46370 0.47684 0.49187 0.50201 0.51819 0.53923 0.56029 0.57274 0.58130 0.59134 0.59255 0.62506 0.63984 0.66273 0.67489 0.68269 0.69061 0.70964 0.71519 0.73553 0.75277 0.75593 0.77283 0.78664 0.79636 0.80162 0.81045 0.82642 0.85530 0.86800 0.87980 0.89244 0.91384 0.91517 0.92852 0.94398 0.96151 0.97372 0.98422 0.99090 1.00640 1.01607 1.01899 1.04059 1.05350 1.06199 1.06822 1.08113 1.09231 1.11214 1.12684 1.14369 1.16111 1.17285 1.18001 1.20221 1.20999 1.23824 1.27915 1.30081 1.38229 1.44791 1.57257 1.66781 1.72111 1.73667 1.82705 1.83843 1.93501 1.95019 2.12388 2.14789 22.20833 22.27819 22.35216 22.44766 22.48909 22.52602 22.53811 22.57062 22.61980 22.63867 22.66797 22.73959 41.43165 41.50064 41.53269 41.54350 52.89490 52.91118 52.95654 52.96224 53.02177 53.03576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O O O O C C C C C C C C C C C C H H H H H H H H -0.152730 -0.164807 -0.118512 -0.142551 -0.121314 -0.155862 -0.406532 -0.240488 -0.426317 -0.249200 0.008480 -0.612781 0.391497 0.368010 0.180651 0.265815 0.096235 -0.333955 -0.313219 -0.224413 -0.211250 0.107791 0.282280 0.333225 0.386401 0.276495 0.285140 0.248575 0.246804 0.396534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F O O O O C C C C C C C C C C C C -0.152730 -0.164807 -0.118512 -0.142551 -0.121314 -0.155862 -0.020131 -0.240488 -0.029783 -0.249200 0.008480 0.002723 0.391497 0.368010 0.180651 0.265815 0.096235 -0.057459 -0.028079 0.024163 0.035554 0.107791 0.00000 -3.04931928e+00 1.11442335e-01 -7.19789860e-01 1.72640970e+02 9.79800133e+00 1.55605145e+02 3.00467596e+01 -7.46756320e+00 1.06464542e+02 -9.5771 -5.2511 -0.0008 -0.0005 0.0003 4.4771 18.5497 24.7198 36.2246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2533 24.5997 36.1890 42.2659 66.9953 94.8710 97.3656 122.6636 139.0419 152.3072 183.3391 204.5039 219.2491 233.2382 252.6140 272.6488 289.4425 303.9814 312.2508 327.5059 370.7657 389.3201 406.2531 412.3033 458.1713 461.3682 485.5613 490.0352 537.7463 552.2484 568.6862 595.3520 602.6631 607.7683 617.4309 657.5853 683.9080 696.5637 705.7840 737.7990 778.5089 791.8972 793.0673 861.6617 902.5241 921.6511 980.9550 985.3917 999.3216 1000.0736 1010.9511 1013.5132 1040.7581 1054.5942 1059.6536 1084.0552 1098.7030 1110.7902 1149.7072 1165.2671 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