Gaussian 09 GINC-KIMIK2065 CBGUSER 000223764 EM64L-G09RevD.01 3-Dec-2017 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 276.16679999999985 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3811.inp" -scrdir="/scratch/" chk=000223764.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 000223764 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 10 11 13 10 12 14 11 12 15 19 20 21 16 22 23 17 24 25 18 26 27 19 28 29 20 30 31 21 32 33 1.2093 1.2094 1.2094 1.4277 1.4277 1.4977 1.4277 1.4277 1.4977 1.4277 1.4277 1.4977 1.155 1.155 1.155 1.5394 1.1177 1.1177 1.5394 1.1177 1.1177 1.5394 1.1177 1.1177 1.4519 1.1179 1.1179 1.4519 1.118 1.1179 1.4519 1.118 1.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 11 10 10 12 11 11 12 1 1 4 2 2 4 3 3 5 4 4 4 16 16 22 5 5 5 17 17 24 6 6 6 18 18 26 13 13 13 19 19 28 14 14 14 20 20 30 15 15 15 21 21 32 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 13 13 12 14 14 12 15 15 4 5 5 4 6 6 5 6 6 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 124.7794 117.6075 117.6096 124.781 117.6145 117.6012 124.779 117.6005 117.6169 122.3958 122.4045 115.1997 122.4037 122.3945 115.2018 122.395 122.4048 115.2001 110.3381 108.602 108.6023 110.6585 110.6607 107.9024 110.3346 108.601 108.6062 110.6523 110.6664 107.9035 110.3378 108.5998 108.6055 110.6526 110.6662 107.9022 110.5527 110.4281 110.4299 109.6881 109.6873 105.9519 110.5532 110.4177 110.4389 109.6882 109.6888 105.9513 110.5526 110.4178 110.4398 109.6873 109.6887 105.952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 7 8 9 7 8 9 19 20 21 19 20 21 16 17 18 16 17 18 23 25 27 23 25 27 -1 -1 -1 -2 -2 -2 180.3764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3776 180.3803 179.7869 179.7844 179.7843 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 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 1 5 1 5 2 6 2 6 16 22 23 16 22 23 1 4 1 4 3 6 3 6 17 24 25 17 24 25 2 4 2 4 3 5 3 5 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 20 30 31 20 30 31 20 30 31 21 32 33 21 32 33 21 32 33 178.1071 -1.9649 -1.189 178.739 -178.101 1.9785 1.1951 -178.7254 89.6755 -31.7743 -148.8717 -89.6721 148.8782 31.7807 -178.1046 1.9674 1.2126 -178.7153 178.1296 -1.9831 -1.1878 178.6996 -90.007 148.5536 31.4531 89.3602 -32.0792 -149.1797 178.0829 -1.9966 -1.206 178.7145 -178.114 1.9987 1.1748 -178.7125 89.3076 -32.1333 -149.231 -90.0333 148.5259 31.4281 179.9769 -58.4495 58.403 -59.8022 61.7714 178.624 59.754 -178.6724 -61.8198 179.8811 -58.5518 58.299 -59.9054 61.6617 178.5125 59.6519 -178.781 -61.9301 179.8813 -58.5531 58.2993 -59.9045 61.6611 178.5134 59.6512 -178.7832 -61.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9738 LenP2D= 31269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.41D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00244 0.00244 0.00385 0.00399 0.00400 0.00935 0.00997 0.00997 0.01255 0.01325 0.01326 0.01328 0.01328 0.01359 0.01403 0.01403 0.01403 0.04258 0.04264 0.04265 0.04491 0.04753 0.05307 0.05308 0.05440 0.05492 0.05717 0.05918 0.05931 0.05971 0.07711 0.07887 0.09065 0.09071 0.09946 0.12551 0.12562 0.12563 0.15789 0.15998 0.16000 0.16000 0.16067 0.16243 0.21735 0.22041 0.22061 0.22376 0.22591 0.23123 0.23182 0.24937 0.24952 0.24973 0.24996 0.24997 0.24999 0.25000 0.25000 0.28570 0.28575 0.29078 0.31713 0.31772 0.31776 0.31778 0.31778 0.31781 0.31785 0.31794 0.31795 0.31795 0.31796 0.31797 0.32620 0.32631 0.34800 0.37108 0.38001 0.38004 0.38485 0.38487 0.39047 0.41311 0.41323 0.41326 0.76120 1.00249 1.00260 1.17556 1.31150 1.31158 RFO step: Lambda=-1.35651212D-06. 1 2 3 0.00155765 0.00000226 0.00000000 0.00000170 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.37467 2.37470 2.37472 2.67260 2.67257 2.80668 2.67275 2.67241 2.80694 2.67275 2.67276 2.80678 2.25368 2.25368 2.25367 2.93783 2.07987 2.07983 2.93748 2.07986 2.07986 2.93746 2.07993 2.07978 2.78078 2.08929 2.08930 2.78076 2.08923 2.08930 2.78077 2.08920 2.08936 2.17629 2.05299 2.05375 2.17623 2.05381 2.05292 2.17625 2.05308 2.05367 2.13559 2.13599 2.01161 2.13607 2.13558 2.01154 2.13569 2.13589 2.01160 1.93902 1.87942 1.87860 1.92210 1.92265 1.92115 1.93788 1.87945 1.87900 1.92254 1.92285 1.92122 1.93824 1.87927 1.87920 1.92234 1.92270 1.92121 1.94001 1.91577 1.91629 1.89958 1.89954 1.89187 1.94066 1.91504 1.91584 1.89978 1.89966 1.89209 1.94019 1.91539 1.91593 1.89997 1.89965 1.89195 3.13393 3.12773 3.13115 3.14931 3.14902 3.14936 3.08258 -0.05747 -0.03976 3.10338 -3.08298 0.05695 0.03935 -3.10390 1.55300 -0.55314 -2.62388 -1.57071 2.60632 0.53559 -3.08184 0.05821 0.03655 -3.10659 3.08190 -0.05834 -0.03650 3.10645 -1.56899 2.60817 0.53712 1.55106 -0.55496 -2.62601 3.08283 -0.05710 -0.03754 3.10571 -3.08249 0.05775 0.03788 -3.10507 1.55553 -0.55034 -2.62139 -1.56636 2.61095 0.53991 3.14024 -1.04051 1.03750 -1.06218 1.04026 3.11827 1.06013 -3.12061 -1.04261 -3.13832 -1.03570 1.04186 -1.05796 1.04466 3.12222 1.06485 -3.11571 -1.03815 3.14053 -1.03986 1.03779 -1.06242 1.04037 3.11802 1.06015 -3.12025 -1.04260 0.00017 0.00016 0.00017 -0.00002 0.00000 -0.00017 0.00000 -0.00001 -0.00019 0.00000 -0.00001 -0.00018 0.00012 0.00014 0.00013 0.00017 -0.00002 -0.00003 0.00016 -0.00002 -0.00003 0.00017 -0.00003 -0.00002 0.00007 -0.00003 -0.00002 0.00006 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00002 0.00004 -0.00006 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00009 -0.00008 -0.00009 0.00003 0.00004 0.00001 0.00005 -0.00007 -0.00008 0.00004 0.00004 0.00001 0.00007 -0.00008 -0.00008 0.00004 0.00004 0.00001 0.00008 0.00002 0.00000 -0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00029 0.00020 -0.00009 -0.00007 -0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00026 0.00028 0.00027 0.00006 0.00003 -0.00035 0.00005 0.00005 -0.00036 0.00005 0.00004 -0.00036 0.00019 0.00020 0.00020 0.00045 -0.00007 -0.00007 0.00044 -0.00007 -0.00007 0.00045 -0.00007 -0.00007 0.00032 -0.00008 -0.00008 0.00032 -0.00007 -0.00008 0.00032 -0.00008 -0.00008 0.00017 -0.00004 -0.00013 0.00019 -0.00011 -0.00009 0.00017 -0.00009 -0.00009 0.00010 0.00007 -0.00018 0.00006 0.00009 -0.00015 0.00009 0.00008 -0.00017 0.00017 -0.00053 -0.00042 0.00034 0.00029 0.00011 0.00015 -0.00048 -0.00044 0.00033 0.00029 0.00011 0.00016 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0.00000 0.00000 0.00000 0.00001 -0.00014 0.00000 0.00001 -0.00015 0.00001 0.00001 -0.00015 0.00001 0.00001 -0.00003 -0.00006 0.00008 -0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00002 0.00005 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00017 0.00001 0.00010 0.00005 0.00001 -0.00006 -0.00013 0.00004 0.00009 0.00004 0.00001 -0.00011 -0.00008 0.00005 0.00008 0.00005 -0.00014 0.00000 0.00007 0.00003 0.00004 0.00001 -0.00013 0.00002 0.00005 0.00003 0.00003 0.00000 -0.00014 0.00003 0.00004 0.00002 0.00004 0.00000 -0.00008 0.00023 -0.00008 -0.00038 -0.00039 -0.00074 -0.00126 -0.00020 -0.00059 0.00047 0.00103 0.00028 0.00035 -0.00040 -0.00203 -0.00204 -0.00201 -0.00140 -0.00141 -0.00138 0.00110 0.00004 0.00049 -0.00057 -0.00130 0.00003 -0.00070 0.00064 -0.00044 -0.00046 -0.00041 -0.00101 -0.00103 -0.00098 -0.00094 -0.00020 -0.00030 0.00045 0.00139 0.00005 0.00075 -0.00059 -0.00061 -0.00060 -0.00056 -0.00002 -0.00001 0.00004 -0.00035 -0.00041 -0.00036 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-0.00180 -0.00072 0.00012 0.00026 0.00110 0.00044 -0.00005 -0.00053 -0.00103 -0.00126 -0.00146 -0.00105 -0.00036 -0.00055 -0.00014 0.00055 -0.00029 -0.00022 -0.00105 -0.00078 0.00037 -0.00002 0.00113 0.00006 -0.00015 0.00026 -0.00065 -0.00086 -0.00045 -0.00035 0.00014 0.00050 0.00099 0.00086 -0.00028 0.00001 -0.00114 -0.00069 -0.00086 -0.00043 0.00010 -0.00007 0.00036 -0.00009 -0.00012 -0.00021 -0.00041 -0.00044 -0.00053 0.00029 0.00026 0.00017 -0.00010 -0.00005 -0.00015 -0.00042 -0.00038 -0.00047 0.00027 0.00032 0.00022 0.00019 0.00018 0.00010 -0.00021 -0.00022 -0.00031 0.00049 0.00048 0.00040 2.37490 2.37492 2.37494 2.67255 2.67254 2.80629 2.67272 2.67237 2.80654 2.67272 2.67272 2.80639 2.25379 2.25379 2.25378 2.93828 2.07981 2.07977 2.93793 2.07980 2.07979 2.93792 2.07987 2.07972 2.78096 2.08922 2.08923 2.78093 2.08916 2.08923 2.78094 2.08912 2.08929 2.17643 2.05289 2.05370 2.17637 2.05376 2.05282 2.17640 2.05299 2.05359 2.13562 2.13608 2.01148 2.13615 2.13564 2.01139 2.13575 2.13597 2.01146 1.93920 1.87889 1.87800 1.92245 1.92305 1.92132 1.93804 1.87891 1.87843 1.92291 1.92323 1.92138 1.93841 1.87867 1.87866 1.92270 1.92310 1.92137 1.94014 1.91580 1.91633 1.89947 1.89956 1.89176 1.94070 1.91509 1.91589 1.89976 1.89965 1.89196 1.94028 1.91543 1.91598 1.89989 1.89965 1.89183 3.13040 3.13044 3.13002 3.14775 3.14779 3.14756 3.08186 -0.05735 -0.03950 3.10447 -3.08254 0.05690 0.03882 -3.10493 1.55175 -0.55460 -2.62493 -1.57107 2.60577 0.53544 -3.08129 0.05792 0.03633 -3.10765 3.08111 -0.05797 -0.03652 3.10758 -1.56893 2.60802 0.53738 1.55042 -0.55582 -2.62646 3.08248 -0.05696 -0.03704 3.10670 -3.08162 0.05746 0.03789 -3.10621 1.55484 -0.55120 -2.62182 -1.56626 2.61088 0.54026 3.14015 -1.04063 1.03729 -1.06258 1.03982 3.11774 1.06042 -3.12036 -1.04244 -3.13842 -1.03575 1.04171 -1.05838 1.04429 3.12175 1.06512 -3.11540 -1.03793 3.14072 -1.03968 1.03788 -1.06263 1.04015 3.11772 1.06064 -3.11976 -1.04220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000063 0.009834 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.810891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 10 11 13 10 12 14 11 12 15 19 20 21 16 22 23 17 24 25 18 26 27 19 28 29 20 30 31 21 32 33 1.2566 1.2566 1.2566 1.4143 1.4143 1.4852 1.4144 1.4142 1.4854 1.4144 1.4144 1.4853 1.1926 1.1926 1.1926 1.5546 1.1006 1.1006 1.5544 1.1006 1.1006 1.5544 1.1007 1.1006 1.4715 1.1056 1.1056 1.4715 1.1056 1.1056 1.4715 1.1056 1.1056 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 11 10 10 12 11 11 12 1 1 4 2 2 4 3 3 5 4 4 4 16 16 22 5 5 5 17 17 24 6 6 6 18 18 26 13 13 13 19 19 28 14 14 14 20 20 30 15 15 15 21 21 32 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 13 13 12 14 14 12 15 15 4 5 5 4 6 6 5 6 6 16 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 124.6921 117.6278 117.6714 124.6888 117.6748 117.6237 124.6898 117.6329 117.6667 122.3601 122.3833 115.2566 122.3875 122.3596 115.2529 122.3662 122.3777 115.2561 111.0975 107.6828 107.6358 110.1285 110.16 110.0739 111.0323 107.6843 107.659 110.1535 110.171 110.0779 111.0527 107.6741 107.6703 110.142 110.1624 110.0772 111.1545 109.7656 109.7954 108.8378 108.8359 108.3961 111.1915 109.7239 109.7695 108.8493 108.8425 108.4089 111.1649 109.7436 109.7746 108.8603 108.8417 108.4008 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 7 8 9 7 8 19 20 21 19 20 16 17 18 16 17 23 25 27 23 25 -1 -1 -1 -2 -2 179.5611 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.2055 179.4019 180.4423 180.4255 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 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 1 5 1 5 2 6 2 6 16 22 23 16 22 23 1 4 1 4 3 6 3 6 17 24 25 17 24 25 2 4 2 4 3 5 3 5 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 20 30 31 20 30 31 20 30 31 21 32 33 21 32 33 21 32 176.6188 -3.2928 -2.2781 177.8104 -176.6418 3.2632 2.2546 -177.8404 88.9806 -31.6929 -150.3372 -89.9952 149.3313 30.6869 -176.5762 3.3353 2.0939 -177.9946 176.5797 -3.3426 -2.091 177.9866 -89.8965 149.4374 30.775 88.8693 -31.7968 -150.4592 176.6334 -3.2717 -2.1509 177.9441 -176.6137 3.3087 2.1702 -177.9074 89.1254 -31.5323 -150.1943 -89.7459 149.5964 30.9343 179.9224 -59.6168 59.4443 -60.8582 59.6027 178.6637 60.7412 -178.7979 -59.7369 -179.8127 -59.3413 59.6942 -60.6166 59.8548 178.8902 61.0115 -178.5171 -59.4816 179.9391 -59.5798 59.4608 -60.8721 59.609 178.6496 60.7419 -178.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624572 0.000000 4.624570 4.624572 0.000000 2.313232 2.313272 4.062085 0.000000 2.313282 4.062054 2.313211 2.410887 0.000000 4.062077 2.313216 2.313290 2.410889 2.410873 0.000000 5.426512 5.425800 8.824674 4.864250 6.993642 6.993387 0.000000 5.427806 8.824775 5.424587 6.994253 4.864250 6.993013 10.475139 0.000000 8.824821 5.423908 5.428382 6.992733 6.994435 4.864269 10.469945 10.473865 0.000000 1.209350 3.628220 3.628156 1.427723 1.427673 2.852791 5.640923 5.641548 7.636584 0.000000 3.628139 1.209365 3.628217 1.427657 2.852755 1.427708 5.640465 7.636557 5.639610 2.530211 0.000000 3.628218 3.628136 1.209358 2.852788 1.427703 1.427670 7.636414 5.639903 5.641772 2.530225 2.530204 0.000000 2.786659 2.786797 5.559775 1.497692 3.782737 3.782756 3.465108 8.027484 8.024799 2.502657 2.502630 4.350466 0.000000 2.786936 5.559756 2.786497 3.782813 1.497704 3.782675 8.026705 3.465134 8.027839 2.502717 4.350443 2.502567 5.004915 0.000000 5.559768 2.786478 2.786983 3.782668 3.782804 1.497693 8.025901 8.025463 3.465141 4.350468 2.502552 2.502737 5.004722 5.004834 0.000000 3.420554 3.420594 6.265111 2.493105 4.536301 4.536397 2.606812 8.319388 8.316358 3.305010 3.304959 5.098639 1.539428 5.673448 5.673298 0.000000 3.426277 6.265255 3.414979 4.538710 2.493068 4.534338 8.323596 2.606807 8.314978 3.308222 5.098857 3.301824 5.677087 1.539433 5.670037 5.961907 0.000000 6.265306 3.413952 3.427088 4.533925 4.538957 2.493099 8.311756 8.323090 2.606811 5.098873 3.301347 3.308542 5.669218 5.677602 1.539425 5.953051 5.958737 0.000000 4.460333 4.459857 7.685892 3.773816 5.887951 5.887811 1.154959 9.492140 9.487763 4.568554 4.568218 6.504305 2.459080 6.960875 6.960299 1.451870 7.256564 7.245769 0.000000 4.463135 7.686003 4.457133 5.889165 3.773796 5.886859 9.493760 1.154959 9.489649 4.569998 6.504467 4.566827 6.962675 2.459089 6.958843 7.253864 1.451865 7.255089 8.475513 0.000000 7.686048 4.456326 4.463786 5.886532 5.889361 3.773810 9.485999 9.492772 1.154958 6.504486 4.566470 4.570244 6.958123 6.963079 2.459076 7.248727 7.249887 1.451870 8.468716 8.473392 0.000000 2.445852 3.787085 6.009714 2.135511 3.989047 4.502213 3.554334 7.871940 8.991653 2.602626 3.368505 4.822977 1.117733 4.981581 5.818913 2.198467 5.739328 6.603760 2.735358 6.885572 7.915492 0.000000 3.786898 2.446116 6.009762 2.135510 4.502229 3.989067 3.553851 8.993915 7.868412 3.368519 2.602665 4.822991 1.117725 5.819084 4.981348 2.198490 6.610136 5.729227 2.735011 7.919270 6.879614 1.807403 0.000000 3.785356 6.009501 2.448473 4.501304 2.135492 3.989639 8.992173 3.555398 7.875059 3.367373 4.822727 2.603927 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6.172414 2.758859 4.273902 4.758040 3.198259 7.585083 8.761371 3.080342 3.751978 5.024734 2.191292 5.188231 5.999964 1.105606 5.285125 6.225381 2.106749 6.520812 7.615140 2.527030 3.102516 6.188339 5.185268 6.224135 6.837377 0.000000 4.128050 2.971618 6.171123 2.757962 4.747689 4.283103 3.199851 8.740949 7.596413 3.738205 3.094671 5.023530 2.191677 5.983566 5.204915 1.105609 6.208644 5.288954 2.106727 7.595762 6.529831 3.102505 2.528811 6.826347 6.199228 5.218220 6.202337 1.793393 0.000000 4.146603 6.163157 2.938870 4.749989 2.754732 4.265745 8.754527 3.200400 7.572954 3.745958 5.016018 3.074513 5.992393 2.190568 5.180648 6.217426 1.105572 5.274220 7.608174 2.106859 6.508639 6.219468 6.828671 2.528204 3.102039 6.180441 5.182054 5.594504 6.259535 0.000000 2.969289 6.168989 4.129035 4.280681 2.758229 4.746303 7.593637 3.200086 8.738028 3.092882 5.021543 3.738027 5.202618 2.191184 5.982715 5.285198 1.105611 6.207032 6.527141 2.106802 7.593086 5.218466 6.199693 3.102385 2.526791 6.824703 6.200688 4.472952 5.579468 1.793510 0.000000 6.168149 2.946097 4.145623 4.271920 4.753242 2.757226 7.586964 8.747718 3.199422 5.020879 3.080636 3.747440 5.188812 5.993626 2.190797 5.287932 6.213904 1.105555 6.522384 7.601820 2.106991 6.188048 5.187573 6.220160 6.831587 2.526751 3.102118 5.600313 4.475972 5.584520 6.260246 0.000000 6.167394 4.131603 2.964336 4.746381 4.278219 2.756802 8.745714 7.580722 3.200074 5.020153 3.738975 3.089660 5.984453 5.197905 2.191259 6.214183 5.277080 1.105640 7.600475 6.514765 2.106817 6.825678 6.200527 5.213285 6.195890 3.102346 2.528351 6.269647 5.585141 4.460434 5.576050 1.793430 0.000000 0.2475347 0.2468843 0.1330672 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9737 LenP2D= 31238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.29D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.87825861230 -1016.17840728903 0.699851323269 -1016.89356706257 -0.715159773535 -1017.35202245810 -0.458455395537 -1017.34387984294 0.008142615167 -1017.35699661874 -0.013116775807 -1017.36578765402 -0.008791035278 -1017.36587268381 -0.000085029788 -1017.36591317217 -0.000040488362 -1017.36591231370 0.000000858474 -1017.36591359515 -0.000001281451 -1017.36591362270 -0.000000027551 -1017.36591363101 -0.000000008312 -1017.36591363229 -0.000000001281 -1017.36591363236 -0.000000000071 -1017.36591363240 -0.000000000032 -1017.36591363 16 1.013255958919e+03 -5.531327295268e+03 1.921011198964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90401967e-03 -1.24920756e-03 -1.81100749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.067428475 0.005972190 0.001446192 -0.028585764 -0.061377571 0.001722154 -0.038862437 0.055438092 0.001675419 -0.001911935 0.002618033 -0.002569077 -0.001424571 -0.002984709 -0.002657224 0.003204489 0.000313895 -0.002583781 0.049191907 -0.070162559 -0.001082796 0.036284885 0.077645394 -0.001205151 -0.085382922 -0.007401838 -0.000855163 -0.066666215 -0.005946040 -0.001883332 0.028286960 0.060695651 -0.002202834 0.038550564 -0.054743068 -0.002145758 -0.002310091 0.003295882 -0.014064457 -0.001681139 -0.003567948 -0.013947155 0.003920972 0.000421836 -0.014020367 -0.007624796 0.010933165 0.012209869 -0.005754031 -0.012042902 0.012216340 0.013336350 0.000992445 0.012160818 -0.041971661 0.059900072 0.004409054 -0.030992715 -0.066243794 0.004547815 0.072888902 0.006294220 0.004226037 -0.008612773 0.000724937 0.005994364 0.002249275 0.008349943 0.005960383 0.003664644 -0.007757501 0.006002071 -0.008345344 -0.002224044 0.005989740 0.004909496 0.007020971 0.005999168 0.006126991 -0.006170359 0.005950862 -0.001184055 -0.005289192 -0.005190161 0.005354760 -0.000699783 -0.005194529 0.005180559 0.001527791 -0.005243699 -0.002028028 0.004942869 -0.005249274 -0.003977875 0.003736368 -0.005194946 -0.003262875 -0.004212447 -0.005220581 0.085382922 0.026214254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.38744009815 -1017.38759156956 -0.000151471406 -1017.38759334624 -0.000001776677 -1017.38759326534 0.000000080898 -1017.38759456728 -0.000001301944 -1017.38759473916 -0.000000171875 -1017.38759474097 -0.000000001814 -1017.38759474134 -0.000000000367 -1017.38759474137 -0.000000000034 -1017.38759474137 0.000000000001 -1017.38759474 10 1.012599128547e+03 -5.518499973768e+03 1.914856176799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 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 V V V V V V -18.807963 -18.807950 -18.807946 -14.119400 -14.119395 -14.119385 -14.036071 -14.036061 -14.036055 -10.102657 -10.102648 -10.102633 -9.994202 -9.994192 -9.994167 -9.978440 -9.978436 -9.978421 -9.971183 -9.971172 -9.971164 -1.063536 -1.030334 -1.030326 -0.950240 -0.919555 -0.919528 -0.858637 -0.858240 -0.858230 -0.781585 -0.763114 -0.763102 -0.690188 -0.690169 -0.685628 -0.625244 -0.625218 -0.622853 -0.537508 -0.512959 -0.509625 -0.509602 -0.475713 -0.475649 -0.471506 -0.462939 -0.462712 -0.462702 -0.442259 -0.437995 -0.437974 -0.420458 -0.420422 -0.405317 -0.404434 -0.404427 -0.379403 -0.379211 -0.379193 -0.323493 -0.323422 -0.321381 -0.318255 -0.318176 -0.317026 -0.310406 -0.310368 -0.310361 -0.303863 -0.303849 -0.296769 -0.287954 -0.287942 -0.270001 -0.103442 -0.103427 -0.044294 -0.037469 -0.037446 -0.030496 -0.030492 -0.029424 -0.015769 0.020282 0.040088 0.044030 0.044064 0.055342 0.055366 0.064889 0.083270 0.083435 0.089398 0.101952 0.102098 0.105199 0.109363 0.112174 0.112248 0.122968 0.122991 0.132592 0.135724 0.135805 0.161174 0.161272 0.161727 0.180265 0.180306 0.184345 0.194802 0.222296 0.222391 0.223525 0.223579 0.238317 0.238422 0.238721 0.248181 0.262759 0.268688 0.268711 0.291196 0.301134 0.301187 0.311744 0.311758 0.319994 0.327430 0.327482 0.330078 0.351923 0.352005 0.361285 0.386083 0.386703 0.386807 0.390660 0.405531 0.405565 0.407357 0.417819 0.417947 0.426048 0.426259 0.438350 0.463651 0.463982 0.472030 0.492548 0.499724 0.499765 0.538800 0.558936 0.581520 0.581581 0.593188 0.593453 0.594401 0.609655 0.623207 0.623458 0.623612 0.669766 0.670107 0.686030 0.686077 0.721543 0.749427 0.749456 0.764448 0.771566 0.771699 0.774959 0.806863 0.807148 0.838476 0.852311 0.852453 0.877741 0.877843 0.896256 0.908762 0.914409 0.914691 0.935704 0.943922 0.944007 1.008784 1.037660 1.052895 1.052984 1.053873 1.107963 1.108181 1.179368 1.179763 1.190088 1.190160 1.200301 1.245871 1.276049 1.276205 1.277190 1.374395 1.374566 1.410439 1.489656 1.489799 1.657424 1.657695 1.664954 22.278479 22.343384 22.343417 22.403884 22.423303 22.423332 22.517005 22.524186 22.524247 22.608445 22.608484 22.614579 31.392844 31.462477 31.462498 31.463340 31.465505 31.465636 41.491282 41.500773 41.500910 29.116978 29.116979 29.116976 22.043908 22.043938 22.045020 22.047913 22.047915 22.047914 15.957914 15.958112 15.958522 15.957999 15.958164 15.958204 15.956837 15.956835 15.956836 15.949586 15.949606 15.949744 2.143084 2.504571 2.504493 2.434170 2.132826 2.132593 2.201069 2.214732 2.214737 1.501690 1.610796 1.610596 1.864564 1.864520 1.578934 1.733628 1.733822 1.528607 1.217634 1.436189 1.291881 1.292026 1.159486 1.158985 1.553204 1.041164 1.526466 1.520553 2.589491 1.626668 1.625402 2.171552 2.170394 1.276899 1.436108 1.437197 1.170168 1.304967 1.305403 1.873718 1.875044 1.960105 1.697465 1.698597 1.595444 1.437198 1.444826 1.445850 2.322243 2.322349 2.134785 2.018783 2.018547 2.537445 2.328613 2.328529 1.851592 1.810843 1.811724 1.718144 1.718156 1.728938 2.356796 2.003239 1.512307 1.584974 1.584149 1.908720 1.907057 1.991179 1.436175 1.438608 1.038706 2.211931 2.215709 1.805395 1.214654 1.173059 1.176034 2.113101 2.111061 2.110121 1.204187 1.205913 1.792923 1.801119 1.154300 1.239763 1.239894 1.711218 1.580339 1.461616 1.458048 1.914331 1.906137 2.294027 2.293688 1.415684 1.681895 1.195563 1.488560 1.487735 1.651679 1.920792 1.921607 1.825753 1.829366 1.649217 1.656610 1.655891 1.443301 2.093706 2.093723 2.270568 3.063628 2.242597 2.250849 1.874955 1.895858 1.886986 1.921626 1.566021 1.572537 1.492225 1.483403 1.820014 2.093435 2.090651 2.480557 2.667990 1.798719 1.797811 1.507749 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6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85914 0.97531 0.86233 1.02518 1.30474 1.04805 0.21171 0.42422 0.38491 1.13253 0.85914 0.97533 0.86231 1.25602 1.07390 1.04802 0.38730 0.24871 0.38485 1.13253 0.85914 0.97531 0.86236 1.21365 1.11628 1.04802 0.35493 0.28099 0.38488 1.15919 0.83100 0.82148 0.72527 0.96143 0.96815 1.16233 0.05481 0.09665 0.44164 1.15919 0.83100 0.82148 0.72538 0.95843 0.97114 1.16229 0.03661 0.11478 0.44156 1.15919 0.83100 0.82149 0.72534 0.97448 0.95500 1.16228 0.13574 0.01572 0.44176 1.16047 0.82959 0.95669 0.75389 0.90364 0.98650 0.81061 0.19775 0.17655 0.22233 1.16047 0.82959 0.95669 0.75388 0.86672 1.02340 0.81062 0.20727 0.16697 0.22240 1.16047 0.82959 0.95669 0.75388 1.06431 0.82585 0.81059 0.15652 0.21776 0.22237 1.17443 0.81438 0.79159 0.14046 0.87160 0.84889 0.79041 0.04075 0.12398 0.15818 1.17443 0.81438 0.79159 0.14042 0.85285 0.86761 0.79041 0.10921 0.05571 0.15821 1.17443 0.81438 0.79160 0.14049 0.85630 0.86420 0.79044 0.09706 0.06753 0.15820 1.17432 0.81421 0.73706 0.65847 0.91674 0.81628 0.90028 0.14133 0.08328 0.10055 1.17432 0.81421 0.73709 0.65850 0.96161 0.77139 0.90024 0.16884 0.05633 0.10027 1.17432 0.81421 0.73708 0.65844 0.72127 1.01190 0.90015 0.02739 0.19782 0.10008 1.17423 0.81424 0.72938 0.63441 0.92499 0.87794 0.89526 0.15447 0.11321 0.09609 1.17423 0.81424 0.72939 0.63422 0.94660 0.85652 0.89519 0.17407 0.09352 0.09585 1.17423 0.81424 0.72939 0.63427 0.83352 0.96968 0.89508 0.07334 0.19465 0.09562 1.17464 0.81384 0.78693 0.32175 0.83346 0.88884 0.78531 0.18177 0.14137 0.21402 1.17464 0.81384 0.78694 0.32183 0.80866 0.91361 0.78533 0.20004 0.12326 0.21392 1.17464 0.81384 0.78693 0.32181 0.94100 0.78130 0.78531 0.10316 0.22000 0.21399 0.50679 0.21678 0.50668 0.21678 0.50677 0.21672 0.50667 0.21672 0.50674 0.21678 0.50671 0.21668 0.50287 0.22225 0.50296 0.22343 0.50291 0.22247 0.50297 0.22337 0.50292 0.22249 0.50294 0.22328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.228134 -0.228105 -0.228104 -0.221940 -0.221852 -0.221999 0.002000 0.001990 0.001976 0.245337 0.245179 0.245360 -0.342528 -0.342801 -0.342652 -0.414216 -0.413830 -0.414011 -0.141925 -0.142081 -0.141987 0.276432 0.276534 0.276514 0.276607 0.276481 0.276605 0.274887 0.273609 0.274619 0.273668 0.274595 0.273774 0.00000 4.60965775e-03 -2.80886736e-03 -1.76468224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0117 -0.0071 -0.4485 0.4487 -176.9729 -177.0930 -113.6034 0.0930 0.1350 0.0259 -21.0831 -21.2033 42.2864 0.0930 0.1350 0.0259 167.0000 -46.2331 -3.8762 -166.6721 45.8265 -41.2950 0.2365 -0.0492 -40.6604 0.0022 -7142.9206 -7152.8621 -492.5522 7.5359 188.6969 5.1423 -47.2104 4.5443 0.7233 -2381.1013 -900.8335 -899.9635 49.4769 -176.2544 1.0834 0 -1017.3875947 5.852E-9 7.212E-5 -15.6747815,-15.7641028,31.4388843,0.0691632,0.1003789,0.0192853 C01[X(C12H12N6O3)] 0.0046097 -0.0028089 -0.1764682 @ 0.000173605 0.000006708 0.000001068 -0.000068614 -0.000139780 -0.000007438 -0.000094552 0.000138349 0.000013594 0.000022682 -0.000032954 -0.000114139 0.000028875 0.000060278 -0.000079574 -0.000048343 -0.000003335 -0.000095672 -0.000002544 -0.000149834 -0.000111004 0.000046984 0.000132573 0.000091030 -0.000131904 0.000037889 -0.000020747 -0.000070051 -0.000014002 0.000004336 0.000017129 0.000038037 0.000013579 0.000031347 -0.000048711 -0.000013016 -0.000032810 0.000066681 -0.000005647 -0.000024677 -0.000031179 -0.000031661 0.000054863 0.000012136 -0.000014301 -0.000090464 -0.000033997 0.000018872 -0.000023925 -0.000010994 0.000236835 0.000021554 0.000053916 0.000112451 0.000132396 0.000145141 0.000218014 -0.000011317 -0.000082072 -0.000172606 0.000068638 -0.000107200 0.000066619 -0.000060268 0.000067864 -0.000027377 -0.000050880 0.000088273 -0.000023651 -0.000029711 -0.000083370 -0.000019656 -0.000053210 -0.000079011 -0.000018302 0.000094546 0.000020439 -0.000020096 0.000092228 -0.000002231 -0.000019711 0.000003313 -0.000049070 -0.000004589 0.000026180 0.000018868 -0.000005862 0.000030061 -0.000023258 0.000008925 -0.000033520 0.000012045 0.000008600 -0.000022703 0.000027109 0.000005141 0.000005090 -0.000035306 0.000005983 276.16679999999985 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223764 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16679999999985 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4434.inp" -scrdir="/scratch/" chk=000223764-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 000223764 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000080 0.063224 0.017928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.901107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.6570508199 234 552 234 75 75 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680881 0.000000 4.680846 4.680936 0.000000 2.341315 2.341620 4.082301 0.000000 2.341643 4.082359 2.341311 2.389044 0.000000 4.082228 2.341391 2.341605 2.388981 2.388956 0.000000 5.455165 5.467899 8.910287 4.924680 7.036922 7.041551 0.000000 5.469355 8.906930 5.449382 7.040047 4.922687 7.032333 10.589071 0.000000 8.907997 5.456679 5.463946 7.035920 7.038766 4.923484 10.589141 10.574606 0.000000 1.256623 3.647956 3.647760 1.414279 1.414356 2.825858 5.689126 5.694775 7.674636 0.000000 3.647725 1.256638 3.648014 1.414263 2.825961 1.414357 5.695311 7.673536 5.689028 2.505430 0.000000 3.647838 3.647878 1.256645 2.825908 1.414176 1.414362 7.676686 5.684655 5.692609 2.505382 2.505559 0.000000 2.787643 2.789111 5.567531 1.485233 3.749244 3.749569 3.531393 8.066065 8.058481 2.480775 2.481333 4.311093 0.000000 2.789209 5.567726 2.787594 3.749796 1.485367 3.749316 8.058248 3.529189 8.062271 2.481572 4.311302 2.480751 4.961311 0.000000 5.567513 2.787814 2.788920 3.749311 3.749532 1.485286 8.066235 8.052416 3.530174 4.311109 2.480952 2.481401 4.961238 4.961158 0.000000 3.411497 3.430824 6.298803 2.507004 4.531086 4.538026 2.664091 8.383832 8.391494 3.301930 3.312240 5.090035 1.554633 5.656244 5.667647 0.000000 3.429631 6.295214 3.410126 4.535085 2.505982 4.527752 8.388918 2.664034 8.376111 3.310319 5.086688 3.299640 5.665147 1.554450 5.652967 5.971639 0.000000 6.296221 3.414551 3.426338 4.530167 4.534829 2.506211 8.386013 8.379028 2.664062 5.087727 3.302613 3.309031 5.656952 5.663158 1.554436 5.975362 5.965852 0.000000 4.462841 4.476450 7.738023 3.804306 5.899967 5.904781 1.192597 9.574055 9.575407 4.585321 4.592047 6.512494 2.496687 6.961380 6.969542 1.471525 7.286291 7.284554 0.000000 4.479148 7.735284 4.458660 5.904093 3.804006 5.896363 9.575459 1.192595 9.561246 4.592734 6.510119 4.582186 6.970000 2.497076 6.956617 7.282625 1.471514 7.277184 8.523287 0.000000 7.735947 4.465068 4.473149 5.899276 5.902422 3.803870 9.574600 9.562064 1.192593 6.510739 4.585816 4.589891 6.961908 6.966001 2.496671 7.289037 7.275084 1.471518 8.523677 8.511237 0.000000 2.421474 3.777764 5.993064 2.100080 3.931648 4.443877 3.615257 7.885250 9.000710 2.561477 3.325653 4.758851 1.100619 4.915686 5.750222 2.192233 5.703591 6.567402 2.764684 6.869829 7.895403 0.000000 3.781814 2.413006 5.992861 2.099457 4.445819 3.928956 3.615889 9.009896 7.865326 3.328285 2.556813 4.758630 1.100601 5.754262 4.910597 2.192622 6.574491 5.683354 2.764241 7.904191 6.849290 1.803948 0.000000 3.778045 5.994145 2.421614 4.444803 2.100213 3.932597 9.001108 3.610940 7.880409 3.326252 4.759923 2.561985 5.750796 1.100616 4.916275 6.567638 2.192390 5.701226 7.895499 2.763690 6.864741 5.738291 6.425799 0.000000 2.413650 5.994307 3.782080 3.930326 2.099884 4.446978 7.864661 3.615267 9.007645 2.557883 4.759997 3.328910 4.911580 1.100614 5.755093 5.682117 2.192612 6.573785 6.848233 2.767039 7.901646 4.622294 5.743118 1.804000 0.000000 5.993570 2.419443 3.778855 3.931618 4.444695 2.100038 7.882131 8.996529 3.614356 4.759344 2.560773 3.326612 4.914798 5.751519 1.100653 5.703554 6.564488 2.192258 6.865853 7.891878 2.765025 5.737634 4.620482 5.740513 6.427777 0.000000 5.993888 3.781002 2.415266 4.446255 3.930317 2.099930 9.010173 7.860543 3.614009 4.759587 3.328271 2.558571 5.753867 4.912393 1.100574 6.577380 5.681438 2.192460 7.903927 6.845613 2.764282 6.424764 5.740955 4.623815 5.744245 1.803991 0.000000 2.941821 4.151210 6.172414 2.758858 4.273901 4.758040 3.198259 7.585084 8.761371 3.080342 3.751978 5.024734 2.191293 5.188231 5.999964 1.105606 5.285125 6.225381 2.106749 6.520812 7.615140 2.527030 3.102516 6.188339 5.185267 6.224135 6.837377 0.000000 4.128050 2.971618 6.171123 2.757962 4.747690 4.283103 3.199851 8.740950 7.596412 3.738205 3.094671 5.023530 2.191678 5.983567 5.204916 1.105610 6.208644 5.288954 2.106726 7.595762 6.529831 3.102505 2.528812 6.826347 6.199229 5.218220 6.202337 1.793393 0.000000 4.146603 6.163157 2.938871 4.749990 2.754732 4.265745 8.754526 3.200401 7.572955 3.745958 5.016018 3.074513 5.992393 2.190568 5.180649 6.217426 1.105572 5.274220 7.608173 2.106860 6.508639 6.219468 6.828671 2.528205 3.102039 6.180441 5.182054 5.594503 6.259535 0.000000 2.969289 6.168988 4.129035 4.280681 2.758228 4.746302 7.593637 3.200086 8.738028 3.092882 5.021543 3.738026 5.202618 2.191184 5.982715 5.285198 1.105611 6.207032 6.527140 2.106802 7.593086 5.218466 6.199692 3.102385 2.526791 6.824702 6.200688 4.472952 5.579469 1.793510 0.000000 6.168149 2.946097 4.145623 4.271920 4.753242 2.757226 7.586964 8.747718 3.199422 5.020879 3.080636 3.747439 5.188812 5.993626 2.190797 5.287932 6.213904 1.105555 6.522384 7.601820 2.106991 6.188047 5.187573 6.220160 6.831587 2.526751 3.102118 5.600313 4.475972 5.584520 6.260246 0.000000 6.167395 4.131603 2.964336 4.746381 4.278219 2.756802 8.745714 7.580722 3.200074 5.020154 3.738975 3.089660 5.984453 5.197906 2.191259 6.214183 5.277081 1.105641 7.600474 6.514766 2.106817 6.825677 6.200527 5.213285 6.195890 3.102346 2.528350 6.269647 5.585141 4.460434 5.576051 1.793429 0.000000 C12H12N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:16,17,18,19,20,21,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.2,5.2,6.2,10.3,11.3,12.3,13.1,14.1,15.1,19.1,20.1,21.1/rA:33O1O1O1NNNN1N1N1C3C3C3CCCCCCC2C2C2HHHHHHHHHHHH/rB:;;;;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s13;s14;s15;s7s16;s8s17;s9s18;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2475347 0.2468843 0.1330672 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= 11325 NPrTT= 59130 LenC2= 9737 LenP2D= 31238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.29D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.88067048213 -1015.95073623279 0.929934249332 -1016.75297971278 -0.802243479982 -1017.37370806832 -0.620728355543 -1017.35715056785 0.016557500467 -1017.38681327883 -0.029662710979 -1017.38756756852 -0.000754289691 -1017.38757989100 -0.000012322477 -1017.38757234310 0.000007547900 -1017.38757168930 0.000000653802 -1017.38757266608 -0.000000976781 -1017.38757272541 -0.000000059329 -1017.38757274682 -0.000000021414 -1017.38757275141 -0.000000004591 -1017.38757275173 -0.000000000315 -1017.38757275173 -0.000000000003 -1017.38757275175 -0.000000000020 -1017.38757275 17 1.012599218623e+03 -5.518500076430e+03 1.914856234235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500020. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.11D+02 5.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.71D+02 3.55D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.13D+00 9.45D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.23D-03 4.63D-03. 79 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.33D-07 3.59D-05. 15 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.48D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.15D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.592 -0.016 203.386 0.039 -0.018 101.551 374.532 -0.024 374.267 0.205 -0.098 156.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2528.300S Sun Dec 3 05:21:00 2017 -18.80797 -18.80795 -18.80794 -14.11942 -14.11939 -14.11937 -14.03607 -14.03606 -14.03606 -10.10266 -10.10264 -10.10263 -9.99420 -9.99419 -9.99417 -9.97844 -9.97844 -9.97842 -9.97118 -9.97117 -9.97117 -1.06353 -1.03034 -1.03032 -0.95024 -0.91956 -0.91952 -0.85864 -0.85824 -0.85823 -0.78158 -0.76311 -0.76310 -0.69019 -0.69017 -0.68563 -0.62524 -0.62522 -0.62285 -0.53751 -0.51296 -0.50963 -0.50960 -0.47571 -0.47565 -0.47151 -0.46294 -0.46271 -0.46270 -0.44226 -0.43799 -0.43797 -0.42046 -0.42042 -0.40532 -0.40443 -0.40443 -0.37940 -0.37921 -0.37919 -0.32349 -0.32342 -0.32138 -0.31825 -0.31818 -0.31703 -0.31041 -0.31037 -0.31036 -0.30387 -0.30385 -0.29677 -0.28795 -0.28794 -0.27000 -0.10345 -0.10342 -0.04429 -0.03747 -0.03744 -0.03049 -0.03049 -0.02942 -0.01577 0.02028 0.04009 0.04403 0.04406 0.05535 0.05536 0.06489 0.08327 0.08343 0.08941 0.10196 0.10209 0.10520 0.10936 0.11218 0.11224 0.12297 0.12299 0.13260 0.13572 0.13581 0.16117 0.16127 0.16174 0.18027 0.18031 0.18434 0.19480 0.22230 0.22239 0.22353 0.22358 0.23833 0.23841 0.23873 0.24818 0.26276 0.26869 0.26871 0.29120 0.30113 0.30119 0.31174 0.31176 0.32000 0.32742 0.32750 0.33007 0.35193 0.35200 0.36128 0.38608 0.38671 0.38680 0.39066 0.40554 0.40556 0.40736 0.41780 0.41797 0.42606 0.42625 0.43835 0.46363 0.46400 0.47203 0.49257 0.49972 0.49977 0.53881 0.55893 0.58152 0.58159 0.59318 0.59348 0.59439 0.60966 0.62321 0.62346 0.62362 0.66982 0.67007 0.68602 0.68609 0.72155 0.74939 0.74949 0.76446 0.77156 0.77172 0.77499 0.80687 0.80715 0.83848 0.85231 0.85246 0.87774 0.87785 0.89626 0.90877 0.91440 0.91472 0.93571 0.94395 0.94399 1.00879 1.03766 1.05290 1.05298 1.05387 1.10796 1.10821 1.17937 1.17976 1.19009 1.19017 1.20030 1.24587 1.27605 1.27621 1.27719 1.37438 1.37458 1.41046 1.48967 1.48977 1.65741 1.65770 1.66496 22.27848 22.34338 22.34342 22.40389 22.42330 22.42333 22.51701 22.52419 22.52425 22.60845 22.60848 22.61458 31.39285 31.46248 31.46250 31.46334 31.46550 31.46565 41.49128 41.50077 41.50091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.228116 -0.228117 -0.228126 -0.221843 -0.221798 -0.221956 0.001982 0.001983 0.001993 0.245340 0.245154 0.245230 -0.342464 -0.342783 -0.342800 -0.414168 -0.413839 -0.414002 -0.141919 -0.142066 -0.141999 0.276423 0.276522 0.276527 0.276585 0.276510 0.276629 0.274870 0.273594 0.274621 0.273659 0.274585 0.273787 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 O O O N N N N N N C C C C C C C C C C C C -0.228116 -0.228117 -0.228126 -0.221843 -0.221798 -0.221956 0.001982 0.001983 0.001993 0.245340 0.245154 0.245230 0.210481 0.210329 0.210338 0.134296 0.134441 0.134370 -0.141919 -0.142066 -0.141999 0.00000 5.19979952e-03 2.28740297e-03 -1.76426511e-01 2.03592297e+02 -1.56345202e-02 2.03386214e+02 3.94800141e-02 -1.78246510e-02 1.01550696e+02 -10.6291 -5.4801 -0.6689 -0.0009 -0.0006 -0.0003 14.2117 17.8111 21.6624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1460 17.4545 21.2771 35.7584 50.6271 51.1315 55.3562 56.5810 58.3224 121.8293 122.2383 146.5779 154.2985 178.1503 178.5452 296.7166 308.5534 309.1972 348.7268 348.8428 353.6391 378.2006 378.4013 388.3423 423.1016 423.2231 465.0966 468.8206 468.9883 556.7792 556.9302 617.8716 701.8172 702.5082 703.5415 706.2783 739.3446 757.5331 758.2083 793.2316 928.6112 928.9313 948.2263 949.6758 949.7553 1022.5555 1022.7401 1033.1747 1036.0360 1046.3733 1046.9849 1136.4324 1138.3249 1139.6678 1230.6529 1243.7322 1246.1812 1247.7238 1286.2259 1287.0783 1289.9132 1320.0440 1320.7225 1340.9444 1364.3550 1365.0431 1374.8776 1401.2372 1401.6029 1442.6166 1446.2447 1446.6114 1451.9078 1452.5077 1452.6908 1614.2012 1614.2904 1674.7078 2207.6660 2207.7135 2207.7984 3005.9071 3006.1620 3006.6823 3060.3536 3060.5359 3060.9576 3066.4391 3066.7520 3067.2020 3133.5400 3133.6889 3134.0422 5.6169 5.7136 2.7268 10.5003 4.8734 5.4454 5.6338 5.5054 5.0948 6.5662 6.5566 10.0425 8.4029 8.0736 8.0740 7.0867 2.4683 2.4744 8.4219 8.4077 3.3043 3.5976 3.5981 3.5205 12.3473 12.3895 6.8527 6.8514 6.8334 8.4656 8.4628 9.7442 11.2940 11.3436 2.0964 7.0868 12.0181 1.2265 1.2254 1.8457 4.1468 4.1619 4.5701 4.3177 4.3240 3.3885 3.3694 4.3373 2.3843 3.0670 3.0879 2.2052 2.0119 2.0340 10.8647 1.3984 1.5402 1.5080 1.3280 1.3299 1.3276 1.5727 1.5755 1.2320 1.4769 1.4388 1.2599 2.2961 2.2457 1.0950 1.1266 1.1265 1.0899 1.1100 1.1135 10.6477 10.6363 9.5462 12.4517 12.4525 12.4548 1.0581 1.0581 1.0582 1.0590 1.0590 1.0591 1.1026 1.1026 1.1027 1.1077 1.1078 1.1078 0.0007 0.0010 0.0007 0.0079 0.0074 0.0084 0.0102 0.0104 0.0102 0.0574 0.0577 0.1271 0.1179 0.1510 0.1516 0.3676 0.1385 0.1394 0.6034 0.6028 0.2435 0.3032 0.3035 0.3128 1.3023 1.3075 0.8734 0.8872 0.8855 1.5462 1.5466 2.1918 3.2775 3.2984 0.6114 2.0828 3.8706 0.4147 0.4151 0.6842 2.1068 2.1160 2.4210 2.2943 2.2980 2.0875 2.0765 2.7278 1.5078 1.9785 1.9943 1.6780 1.5360 1.5565 9.6948 1.2745 1.4093 1.3832 1.2945 1.2980 1.3015 1.6146 1.6192 1.3052 1.6198 1.5796 1.4031 2.6562 2.5993 1.3427 1.3883 1.3890 1.3537 1.3798 1.3845 16.3463 16.3307 15.7746 35.7558 35.7596 35.7691 5.6329 5.6338 5.6361 5.8435 5.8445 5.8465 6.1087 6.1100 6.1121 6.4086 6.4093 6.4108 0.1088 0.0791 0.0254 3.7128 6.8820 5.9929 4.8410 4.1876 1.0933 0.1617 0.1657 27.9614 9.0871 0.3017 0.3144 3.6788 1.4556 1.3455 29.8727 29.9702 0.0276 4.9579 4.8395 0.0015 3.5871 3.5260 8.0577 0.0090 0.0040 40.6594 40.4006 1.1097 0.0170 0.0163 0.0012 5.1814 39.7772 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