Gaussian 09 GINC-KIMIK2100 CBGUSER 000117636 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4181.inp" -scrdir="/scratch/" chk=000117636.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 9 23 13 24 13 5 6 16 7 8 9 14 15 10 13 11 17 18 19 12 20 12 21 22 1.4219 0.9723 1.3601 0.981 1.2334 1.4128 1.4289 1.0132 1.3948 1.3948 1.5177 1.0958 1.0967 1.3949 1.4576 1.3948 1.0857 1.0949 1.0944 1.3949 1.0868 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 6 4 4 7 4 4 4 9 9 14 5 5 10 5 5 11 1 1 1 6 6 18 7 7 12 8 8 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 6 16 16 7 8 8 9 14 15 14 15 15 10 13 13 11 17 17 6 18 19 18 19 19 12 20 20 12 21 21 11 22 22 3 7 7 107.5594 111.8671 122.8158 117.9571 119.2232 120.8974 119.1042 119.9984 109.6028 111.1076 109.9834 108.7514 108.438 108.9033 120.0044 121.3245 118.6711 120.0065 122.6741 117.3194 109.3992 107.8953 108.7473 111.2186 111.1176 108.3737 119.9919 121.8355 118.1673 119.9925 120.0483 119.9592 120.0064 120.0257 119.9677 122.3495 112.3525 125.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 6 6 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 13 13 5 5 10 10 5 5 17 17 7 7 20 20 8 8 21 21 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 18 19 3 7 7 8 7 8 9 14 15 9 14 15 10 13 10 13 11 17 11 17 1 18 19 1 18 19 1 18 19 12 20 12 20 2 3 2 3 12 21 12 21 11 22 11 22 10 22 10 22 59.9407 -178.9332 -61.5854 -0.0355 -179.9762 -179.9499 0.0074 -0.6751 179.2822 -178.4851 61.299 -59.3577 2.2489 -117.967 121.3763 179.9564 -0.0479 -0.0005 179.9952 -179.9482 -0.0445 0.0094 179.9132 58.4562 -60.6337 178.5405 -179.902 61.0082 -59.8177 -61.6191 179.291 58.4652 -0.0038 179.145 -179.9996 -0.8509 149.9426 -29.9959 -30.0616 149.9998 -0.0142 -179.9757 -179.923 0.1154 -0.001 179.8108 -179.1806 0.6311 0.0099 -179.8019 179.9715 0.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4726 LenP2D= 16303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.37D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00530 0.00847 0.01227 0.01426 0.01727 0.01918 0.01976 0.02107 0.02156 0.02157 0.02157 0.02159 0.02174 0.02251 0.03768 0.04779 0.05054 0.05766 0.05956 0.06086 0.09232 0.11778 0.12922 0.13990 0.14829 0.15763 0.15993 0.16001 0.16006 0.16146 0.16512 0.21306 0.21964 0.22095 0.22469 0.22664 0.24184 0.24893 0.25038 0.27101 0.30869 0.33912 0.34100 0.34238 0.34311 0.34465 0.35216 0.35275 0.35286 0.35519 0.37752 0.41273 0.42137 0.43093 0.43922 0.44954 0.45409 0.46267 0.46626 0.48285 0.50926 0.51291 0.53087 0.69652 0.87332 RFO step: Lambda=-7.52246205D-08. 1 2 0.00052677 0.00000051 0.00000049 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.77608 1.87318 2.65575 1.87909 2.40228 2.60636 2.76110 1.95314 2.74088 2.71120 2.90594 2.09800 2.10738 2.69018 2.76852 2.65056 2.06666 2.08342 2.09782 2.65047 2.06654 2.68524 2.07210 2.06749 1.91189 1.88141 2.16199 2.04108 2.07420 2.11556 2.11584 2.05177 1.92784 1.92992 1.93955 1.88533 1.91666 1.86272 2.09248 2.09439 2.09631 2.11280 2.08887 2.08150 1.96931 1.81583 1.94605 1.92396 1.90645 1.89975 2.11998 2.05527 2.10793 2.11560 2.07780 2.08978 2.07361 2.10534 2.10422 2.08602 1.99268 2.20448 1.06840 -3.12947 -1.08473 -0.00094 3.13737 3.11688 -0.03076 0.09362 -3.05402 2.96210 0.87608 -1.18926 -0.29993 -2.38595 1.83189 3.11946 -0.02662 -0.01630 3.12081 -3.12013 0.02738 0.01563 -3.12005 0.96650 -1.05515 3.14143 3.07925 1.05761 -1.02900 -1.17873 3.08281 0.99620 0.00590 -3.13750 -3.13120 0.00858 3.12456 -0.02058 -0.02153 3.11652 -0.00438 3.14067 3.13132 -0.00681 0.00572 -3.14147 -3.13401 0.00199 -0.00659 3.14060 3.13153 -0.00447 -0.00001 -0.00004 0.00009 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00017 0.00000 0.00001 -0.00012 -0.00001 0.00002 0.00016 0.00002 -0.00002 -0.00004 -0.00005 -0.00003 -0.00017 -0.00007 0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00015 0.00015 -0.00004 -0.00009 0.00006 0.00004 -0.00010 -0.00006 0.00006 -0.00009 0.00004 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00005 -0.00007 0.00002 -0.00010 0.00003 -0.00004 0.00001 0.00008 0.00002 0.00004 -0.00011 0.00007 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00013 0.00007 0.00006 0.00071 0.00069 0.00072 -0.00021 -0.00035 -0.00028 -0.00031 -0.00045 -0.00047 0.00012 0.00007 0.00006 0.00029 0.00024 0.00023 0.00033 0.00039 0.00036 0.00041 -0.00033 -0.00066 -0.00036 -0.00068 -0.00020 -0.00018 -0.00027 -0.00014 -0.00012 -0.00021 -0.00007 -0.00006 -0.00014 -0.00007 0.00000 -0.00013 -0.00006 -0.00026 -0.00041 -0.00020 -0.00035 0.00007 -0.00008 0.00039 0.00024 -0.00022 -0.00035 -0.00029 -0.00042 0.00022 0.00035 0.00037 0.00051 0.00002 -0.00006 0.00012 -0.00002 -0.00002 0.00015 0.00000 0.00003 -0.00008 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00016 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00013 -0.00003 0.00012 -0.00006 -0.00002 -0.00002 0.00003 0.00000 -0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00009 -0.00007 0.00001 0.00008 -0.00009 -0.00009 0.00000 0.00002 -0.00004 0.00012 -0.00002 0.00000 0.00007 -0.00007 -0.00005 0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00010 0.00006 0.00191 0.00181 0.00180 0.00039 0.00043 0.00016 0.00033 -0.00011 0.00006 -0.00052 -0.00045 -0.00048 -0.00023 -0.00017 -0.00020 0.00010 0.00013 -0.00007 -0.00004 -0.00011 0.00002 0.00006 0.00019 -0.00053 -0.00045 -0.00048 -0.00062 -0.00054 -0.00057 -0.00055 -0.00047 -0.00050 0.00000 -0.00006 -0.00003 -0.00009 0.00014 0.00019 0.00017 0.00022 0.00002 0.00001 -0.00011 -0.00012 0.00007 0.00007 0.00014 0.00014 -0.00009 -0.00008 -0.00008 -0.00008 0.00004 -0.00007 0.00028 -0.00002 -0.00001 0.00004 -0.00001 0.00005 0.00008 -0.00004 0.00002 -0.00005 -0.00009 -0.00002 -0.00033 -0.00005 -0.00002 -0.00004 -0.00006 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00028 0.00012 0.00008 -0.00016 0.00004 0.00003 -0.00006 -0.00006 -0.00001 -0.00008 0.00003 0.00006 0.00007 -0.00001 0.00005 -0.00004 0.00006 0.00001 -0.00007 -0.00019 0.00004 -0.00002 -0.00003 0.00020 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00009 -0.00003 0.00013 0.00262 0.00250 0.00252 0.00018 0.00009 -0.00013 0.00002 -0.00056 -0.00041 -0.00040 -0.00039 -0.00042 0.00006 0.00007 0.00004 0.00043 0.00052 0.00029 0.00037 -0.00044 -0.00064 -0.00030 -0.00049 -0.00073 -0.00064 -0.00075 -0.00076 -0.00066 -0.00077 -0.00062 -0.00053 -0.00064 -0.00007 -0.00007 -0.00015 -0.00015 -0.00012 -0.00021 -0.00003 -0.00013 0.00009 -0.00007 0.00028 0.00012 -0.00015 -0.00028 -0.00015 -0.00028 0.00014 0.00027 0.00030 0.00043 2.77612 1.87311 2.65603 1.87907 2.40227 2.60640 2.76109 1.95319 2.74096 2.71117 2.90596 2.09795 2.10729 2.69016 2.76820 2.65051 2.06664 2.08337 2.09776 2.65039 2.06655 2.68523 2.07209 2.06747 1.91189 1.88112 2.16211 2.04117 2.07404 2.11560 2.11587 2.05171 1.92778 1.92991 1.93947 1.88535 1.91672 1.86279 2.09247 2.09444 2.09627 2.11286 2.08887 2.08143 1.96911 1.81586 1.94603 1.92393 1.90665 1.89975 2.12002 2.05523 2.10793 2.11558 2.07782 2.08978 2.07360 2.10536 2.10420 2.08593 1.99265 2.20460 1.07102 -3.12697 -1.08221 -0.00076 3.13746 3.11675 -0.03074 0.09306 -3.05443 2.96170 0.87569 -1.18968 -0.29987 -2.38588 1.83193 3.11989 -0.02610 -0.01601 3.12118 -3.12057 0.02674 0.01533 -3.12054 0.96577 -1.05578 3.14069 3.07850 1.05695 -1.02977 -1.17935 3.08228 0.99556 0.00583 -3.13757 -3.13135 0.00843 3.12445 -0.02079 -0.02156 3.11639 -0.00429 3.14060 3.13160 -0.00669 0.00558 3.14144 -3.13416 0.00171 -0.00645 3.14087 3.13182 -0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.002584 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633409e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 9 23 13 24 13 5 6 16 7 8 9 14 15 10 13 11 17 18 19 12 20 12 21 22 1.469 0.9912 1.4054 0.9944 1.2712 1.3792 1.4611 1.0336 1.4504 1.4347 1.5378 1.1102 1.1152 1.4236 1.465 1.4026 1.0936 1.1025 1.1101 1.4026 1.0936 1.421 1.0965 1.0941 -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 = -0.0001|-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 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 9 13 5 5 6 4 4 7 4 4 4 9 9 14 5 5 10 5 5 11 1 1 1 6 6 18 7 7 12 8 8 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 6 16 16 7 8 8 9 14 15 14 15 15 10 13 13 11 17 17 6 18 19 18 19 19 12 20 20 12 21 21 11 22 22 3 7 7 109.5432 107.7967 123.8727 116.9454 118.8428 121.2125 121.2287 117.558 110.457 110.5761 111.1283 108.0213 109.8165 106.7261 119.8902 119.9997 120.1096 121.0545 119.6833 119.2614 112.833 104.0392 111.5003 110.2348 109.2316 108.8474 121.4658 117.7585 120.7756 121.2148 119.0494 119.7355 118.8092 120.6268 120.5631 119.52 114.1724 126.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 6 6 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 13 13 5 5 10 10 5 5 17 17 7 7 20 20 8 8 21 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 9 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 18 19 3 7 7 8 7 8 9 14 15 9 14 15 10 13 10 13 11 17 11 17 1 18 19 1 18 19 1 18 19 12 20 12 20 2 3 2 3 12 21 12 21 11 22 11 22 10 22 10 61.215 -179.3054 -62.1503 -0.0538 179.758 178.5839 -1.7624 5.3639 -174.9825 169.7157 50.1955 -68.1397 -17.1848 -136.705 104.9598 178.732 -1.525 -0.934 178.8091 -178.7702 1.5686 0.8957 -178.7655 55.3761 -60.4554 179.9907 176.4283 60.5967 -58.9571 -67.5363 176.6321 57.0783 0.3381 -179.7655 -179.4046 0.4918 179.0242 -1.179 -1.2333 178.5634 -0.251 179.947 179.4116 -0.3904 0.3279 180.0071 -179.5654 0.1138 -0.3775 179.9431 179.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 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0.27229 0.48533 0.14329 0.52105 0.22969 0.51852 0.25233 0.52218 0.27226 0.51657 0.22056 0.52093 0.24826 0.52010 0.24649 0.49862 0.15928 0.47804 0.14085 0.2292 2.4554 0.7442 2.5759 -71.2907 -67.4012 -76.7829 12.2616 2.5900 -4.3900 0.5343 4.4237 -4.9580 12.2616 2.5900 -4.3900 -27.9155 -26.8670 -6.0322 -32.2199 33.1499 -5.7501 13.2429 -6.2597 10.9283 -7.5704 -2197.2652 -917.3999 -138.9189 93.6152 14.4127 63.5267 -41.1817 -27.8708 2.4642 -533.6167 -367.9348 -221.5070 -24.1722 1.6225 7.3994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.225393 0.000000 3.979804 2.313360 0.000000 2.908157 4.295938 2.696674 0.000000 4.259380 3.753844 2.952151 1.379229 0.000000 2.505194 5.756139 4.024659 1.461112 2.506685 0.000000 5.121792 2.409891 2.442925 2.465621 1.450413 3.833201 0.000000 5.175353 4.875322 4.379460 2.452037 1.434707 2.937683 2.467293 0.000000 1.469041 6.428094 4.342216 2.463759 3.780450 1.537758 4.907577 4.433838 0.000000 6.505245 2.755260 3.699248 3.753522 2.487610 4.994292 1.423581 2.823926 6.208346 0.000000 6.530233 5.027792 5.158110 3.731532 2.470193 4.340252 2.830598 1.402614 5.830229 2.430472 0.000000 7.119284 4.157010 4.901291 4.258265 2.879164 5.214721 2.465414 2.460139 6.609180 1.402569 1.420968 0.000000 4.918739 1.405364 1.271231 2.899215 2.524862 4.356931 1.465039 3.815502 5.044105 2.503085 4.295495 3.798084 0.000000 3.436533 6.261473 4.736725 2.123118 2.780686 1.110213 4.172629 2.795728 2.157223 5.159230 4.129192 5.160620 4.905044 0.000000 2.833347 6.239008 4.609077 2.133806 2.903910 1.115179 4.242640 3.059250 2.184271 5.290654 4.398656 5.372953 4.869326 1.785730 0.000000 2.553648 3.867837 1.883066 1.033559 2.064566 2.158727 2.620626 3.364730 2.576621 4.034212 4.532487 4.817356 2.484417 2.965090 2.822311 0.000000 5.029382 5.868204 5.077309 2.701250 2.192807 2.594157 3.465146 1.093631 4.104270 3.917280 2.159379 3.442960 4.709633 2.222175 2.553070 3.722598 0.000000 2.039452 6.311025 4.235204 2.729692 3.997740 2.180126 4.978650 4.758581 1.102496 6.288182 6.102114 6.776926 4.985831 2.496286 3.100715 2.689133 4.543327 0.000000 2.141459 7.513614 5.447532 3.416187 4.641652 2.172937 5.878406 5.050937 1.110119 7.117628 6.444739 7.374117 6.120926 2.473954 2.491815 3.658816 4.502756 1.799617 0.000000 7.235384 2.342946 3.955742 4.622874 3.464715 5.950539 2.161620 3.917262 7.066286 1.093567 3.432005 2.175480 2.684643 6.171565 6.274071 4.722479 5.010698 7.081843 8.029449 0.000000 7.296756 6.094434 6.236546 4.608831 3.455744 4.970509 3.927081 2.159451 6.487165 3.424981 1.096509 2.183372 5.391958 4.602550 4.910951 5.488033 2.469611 6.806433 6.962795 4.343050 0.000000 8.209876 4.784580 5.850236 5.352282 3.973212 6.282365 3.457369 3.449523 7.692937 2.174322 2.190243 1.094068 4.676320 6.174796 6.400126 5.896265 4.341289 7.851022 8.436387 2.519491 2.521178 0.000000 0.991244 6.549575 4.404238 3.215675 4.458897 2.711740 5.361699 5.255038 2.028516 6.686790 6.586327 7.225533 5.253913 3.716244 2.629968 2.987429 5.048345 2.879518 2.431256 7.440025 7.298953 8.297285 0.000000 6.291793 0.994373 2.341088 4.771941 4.470573 6.203787 3.247481 5.701679 6.667236 3.743417 5.968124 5.145951 1.953986 6.793478 6.722055 4.152631 6.642305 6.491150 7.772835 3.311498 7.046296 5.775820 6.655169 0.000000 1.0852212 0.5580057 0.3749070 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4708 LenP2D= 16183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.916795263913 -629.007827006080 -0.091031742167 -629.093868377311 -0.086041371230 -628.413613285549 0.680255091761 -629.116724370192 -0.703111084643 -629.185167702451 -0.068443332259 -629.186852946709 -0.001685244258 -629.187156240186 -0.000303293477 -629.187177849470 -0.000021609285 -629.187181487099 -0.000003637629 -629.187197352191 -0.000015865091 -629.187197244246 0.000000107944 -629.187197508595 -0.000000264349 -629.187197541643 -0.000000033048 -629.187197555188 -0.000000013545 -629.187197555588 -0.000000000400 -629.187197555606 -0.000000000019 -629.187197555620 -0.000000000014 -629.187197556 18 6.271426367986e+02 -3.039558745443e+03 9.992401950560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01839156e-02 9.66022465e-01 2.92805512e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008533721 -0.030767519 -0.008025823 -0.027970895 -0.008841877 0.011399215 0.038680445 -0.023171199 -0.007677614 -0.035432956 0.000187508 0.003046064 0.060834243 -0.005817725 0.002735238 0.005800740 0.003342996 0.007544779 -0.017498469 -0.019183785 0.000918263 -0.006887467 0.025511774 -0.000837044 0.001524384 0.010265159 0.008747222 -0.015320035 0.007279938 -0.000120988 0.003544812 0.006584818 0.000605286 -0.017224955 0.000416694 -0.002641642 -0.009222477 0.021863717 -0.000442543 -0.001204291 0.009897967 0.006584393 0.000709003 0.010236541 -0.006544235 0.002578808 -0.008592261 -0.007969396 0.006478258 0.000202757 0.000867499 -0.000201014 -0.005410032 0.002607507 0.004994114 0.010666429 0.007152789 0.000398914 -0.006799608 0.001387513 -0.000823714 0.006531989 -0.000055845 -0.005819718 0.001281172 -0.000980009 -0.000456523 0.004825290 -0.016271855 0.003985071 -0.010510742 -0.002028775 0.060834243 0.013588687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.209840704996 -629.209864103816 -0.000023398820 -629.209862391715 0.000001712101 -629.209864904776 -0.000002513061 -629.209864951844 -0.000000047067 -629.209864981951 -0.000000030107 -629.209864982771 -0.000000000820 -629.209864982848 -0.000000000078 -629.209864982865 -0.000000000017 -629.209864982864 0.000000000001 -629.209864983 10 6.262284372475e+02 -3.012844719098e+03 9.864616937295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 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 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 -18.801498 -18.769503 -18.757923 -14.012933 -10.029188 -9.961011 -9.958375 -9.946238 -9.919287 -9.914244 -9.909324 -9.905529 -9.899170 -1.006932 -0.937275 -0.924387 -0.861918 -0.772691 -0.705711 -0.694062 -0.654435 -0.597800 -0.587279 -0.542819 -0.536131 -0.484192 -0.467412 -0.459100 -0.436142 -0.419906 -0.415503 -0.406444 -0.392445 -0.391574 -0.374757 -0.366289 -0.360347 -0.339922 -0.327074 -0.322117 -0.307837 -0.284907 -0.272362 -0.262766 -0.232511 -0.231832 -0.228432 -0.177893 -0.080083 -0.023797 0.008610 0.030861 0.046926 0.075934 0.089482 0.109357 0.117180 0.119738 0.124553 0.128450 0.141361 0.146508 0.160784 0.165374 0.177642 0.188355 0.197416 0.208814 0.217291 0.227009 0.247061 0.260371 0.264789 0.278904 0.284005 0.296323 0.303518 0.308847 0.316636 0.331775 0.349142 0.355547 0.356556 0.365843 0.378183 0.389904 0.395749 0.400417 0.411938 0.416376 0.432526 0.443028 0.450262 0.460193 0.481151 0.515798 0.523125 0.540296 0.575495 0.603128 0.605684 0.614399 0.629500 0.646586 0.657849 0.686097 0.694375 0.713617 0.733047 0.756838 0.788567 0.803925 0.835126 0.845096 0.869677 0.909819 0.923605 0.926719 0.951181 0.961818 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0.05252 0.61821 -0.67868 -0.46450 0.27299 -0.25969 0.00340 0.63012 -0.20761 -0.17953 0.01044 0.84634 -0.10160 0.27447 -0.27756 -0.06456 -0.25030 -0.06602 -0.10276 0.02709 0.06407 -0.17005 -0.30403 -0.02646 0.00908 0.06453 -0.03730 -0.03416 -0.04465 -0.00108 -0.04055 -0.02075 0.00410 -0.00123 -0.01066 -0.00141 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85948 0.94905 0.90683 1.34000 1.10511 0.98559 0.54172 0.39930 0.21125 1.13235 0.85939 0.95182 0.89309 1.16402 1.00561 1.27778 0.40226 0.23442 0.52217 1.13251 0.85921 0.96780 0.87383 1.07225 1.25955 1.05032 0.25494 0.43440 0.40893 1.15908 0.83118 0.81468 0.74757 0.93976 1.00973 1.17658 0.06905 0.19919 0.45943 1.17442 0.81393 0.76702 0.34147 0.85392 0.93922 0.76672 -0.05702 -0.09280 0.17974 1.17430 0.81429 0.73276 0.62032 0.82827 0.87547 0.94188 0.04615 0.12725 0.21362 1.17423 0.81400 0.74385 0.44783 0.91628 0.86707 0.86097 -0.11127 -0.06197 0.26489 1.17430 0.81414 0.74689 0.51926 0.93036 0.89986 0.80942 0.07346 0.10305 0.28649 1.17441 0.81422 0.74034 0.63014 0.90197 0.81943 0.86317 0.14047 0.12279 0.15428 1.17442 0.81400 0.75679 0.56265 0.92458 0.94945 0.72637 0.10089 0.06856 0.22442 1.17445 0.81409 0.75847 0.53783 0.91977 0.94201 0.72905 -0.01757 0.12501 0.23722 1.17435 0.81420 0.74849 0.52588 0.93006 0.90656 0.78852 0.13681 -0.02387 0.26092 1.17463 0.81386 0.80310 0.23998 0.80469 0.90158 0.73663 0.08804 0.12108 0.18114 0.51125 0.27194 0.51161 0.27534 0.46587 0.14238 0.51793 0.24584 0.51352 0.25209 0.51412 0.28840 0.51238 0.21506 0.51623 0.26011 0.51545 0.25364 0.48902 0.17180 0.47274 0.14529 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.430727 -0.442918 -0.313742 -0.406249 0.313373 -0.374306 0.084113 -0.357230 -0.361227 -0.302117 -0.220319 -0.261924 0.135275 0.216811 0.213053 0.391754 0.236238 0.234389 0.197481 0.272557 0.223659 0.230910 0.339179 0.381967 0.00000 2.98893275e-01 1.18720083e+00 -2.39208337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7597 3.0176 -0.6080 3.1706 -71.3965 -69.0909 -76.3950 11.2684 -2.3397 0.2312 0.8976 3.2032 -4.1009 11.2684 -2.3397 0.2312 -21.2370 -22.4038 -12.4384 -31.4292 39.7246 -15.8308 16.8372 -9.1058 -2.4314 1.2122 -2295.4929 -966.7869 -108.5486 96.7230 -66.9212 75.7312 -8.5248 -31.9418 -7.7226 -583.2280 -370.8177 -228.7492 -1.2536 -2.4896 3.6654 0 -629.209865 4.377E-9 3.215E-5 0.6673744,2.3815358,-3.0489102,8.3777777,-1.739538,0.1718883 C01 [X(C9H11N1O3)] 0.2988933 1.1872008 -0.2392083 @ -0.000055766 0.000011533 -0.000042953 -0.000094316 -0.000061014 -0.000015775 -0.000016011 -0.000003307 -0.000002278 0.000030354 0.000010604 -0.000042712 -0.000057002 0.000032473 0.000012091 -0.000001361 0.000005571 -0.000012520 0.000026814 -0.000094365 -0.000008738 0.000006991 -0.000036245 -0.000005145 0.000026850 0.000019672 0.000018726 0.000006037 0.000023546 0.000002087 0.000008649 0.000018938 -0.000008218 0.000004178 -0.000038637 0.000006292 0.000082418 0.000139813 0.000016559 0.000001109 -0.000013511 0.000003251 -0.000013461 -0.000011956 0.000022152 0.000010449 -0.000011242 0.000017278 -0.000015841 -0.000000335 0.000006848 0.000012884 0.000014143 -0.000005421 -0.000008223 -0.000013814 -0.000009907 -0.000005264 -0.000001929 -0.000002382 -0.000004480 -0.000008447 0.000002117 0.000004948 -0.000000240 -0.000005788 0.000035592 -0.000003461 0.000045338 0.000014452 0.000022209 0.000009099 170.10119999999995 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000117636 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4332.inp" -scrdir="/scratch/" chk=000117636-Freq.chk nprocshared=8 mem=21GB #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 000117636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000034 0.007117 0.001930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440498e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.9447025864 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.225393 0.000000 3.979804 2.313360 0.000000 2.908157 4.295939 2.696674 0.000000 4.259380 3.753844 2.952152 1.379229 0.000000 2.505193 5.756139 4.024658 1.461111 2.506685 0.000000 5.121792 2.409890 2.442925 2.465622 1.450413 3.833201 0.000000 5.175353 4.875322 4.379460 2.452037 1.434706 2.937683 2.467293 0.000000 1.469040 6.428094 4.342215 2.463758 3.780450 1.537757 4.907576 4.433837 0.000000 6.505245 2.755260 3.699248 3.753522 2.487610 4.994292 1.423581 2.823925 6.208345 0.000000 6.530233 5.027793 5.158111 3.731533 2.470193 4.340253 2.830599 1.402614 5.830228 2.430472 0.000000 7.119285 4.157011 4.901292 4.258265 2.879164 5.214721 2.465415 2.460139 6.609179 1.402570 1.420968 0.000000 4.918740 1.405364 1.271232 2.899215 2.524863 4.356931 1.465039 3.815502 5.044104 2.503084 4.295496 3.798084 0.000000 3.436533 6.261473 4.736725 2.123118 2.780685 1.110214 4.172629 2.795728 2.157223 5.159230 4.129192 5.160620 4.905044 0.000000 2.833347 6.239009 4.609078 2.133807 2.903910 1.115178 4.242640 3.059250 2.184271 5.290655 4.398656 5.372953 4.869326 1.785729 0.000000 2.553648 3.867838 1.883066 1.033558 2.064566 2.158726 2.620626 3.364729 2.576620 4.034212 4.532487 4.817356 2.484417 2.965090 2.822311 0.000000 5.029383 5.868205 5.077309 2.701251 2.192808 2.594158 3.465147 1.093631 4.104270 3.917281 2.159379 3.442960 4.709633 2.222175 2.553070 3.722598 0.000000 2.039452 6.311025 4.235203 2.729692 3.997739 2.180126 4.978650 4.758581 1.102496 6.288181 6.102114 6.776925 4.985831 2.496286 3.100715 2.689133 4.543328 0.000000 2.141459 7.513614 5.447532 3.416187 4.641652 2.172936 5.878406 5.050936 1.110119 7.117627 6.444738 7.374116 6.120925 2.473954 2.491814 3.658815 4.502756 1.799617 0.000000 7.235385 2.342945 3.955743 4.622875 3.464716 5.950540 2.161621 3.917262 7.066285 1.093568 3.432006 2.175481 2.684643 6.171566 6.274072 4.722480 5.010699 7.081843 8.029449 0.000000 7.296756 6.094435 6.236547 4.608832 3.455744 4.970510 3.927082 2.159451 6.487165 3.424982 1.096509 2.183372 5.391958 4.602549 4.910951 5.488033 2.469611 6.806433 6.962795 4.343050 0.000000 8.209877 4.784579 5.850236 5.352283 3.973213 6.282366 3.457369 3.449523 7.692937 2.174323 2.190243 1.094068 4.676319 6.174797 6.400127 5.896265 4.341289 7.851022 8.436387 2.519491 2.521179 0.000000 0.991244 6.549575 4.404238 3.215674 4.458897 2.711739 5.361698 5.255038 2.028517 6.686789 6.586327 7.225533 5.253913 3.716244 2.629968 2.987428 5.048345 2.879519 2.431257 7.440025 7.298953 8.297285 0.000000 6.291794 0.994373 2.341088 4.771941 4.470573 6.203786 3.247480 5.701678 6.667236 3.743416 5.968124 5.145951 1.953986 6.793478 6.722055 4.152632 6.642305 6.491150 7.772835 3.311497 7.046296 5.775819 6.655168 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,11,10,8,6,9,7,5,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;s7;s8;s10s11;s2s3s7;s6;s6;s4;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0852211 0.5580057 0.3749070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4708 LenP2D= 16183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.955584369782 -629.038893516296 -0.083309146514 -629.116115235903 -0.077221719608 -628.448912592343 0.667202643561 -629.140693133766 -0.691780541423 -629.206801652800 -0.066108519035 -629.209432959675 -0.002631306874 -629.209843121689 -0.000410162014 -629.209866051478 -0.000022929789 -629.209874664480 -0.000008613002 -629.209857799875 0.000016864605 -629.209857377135 0.000000422740 -629.209858030577 -0.000000653441 -629.209858031995 -0.000000001418 -629.209858058763 -0.000000026768 -629.209858059593 -0.000000000830 -629.209858059654 -0.000000000060 -629.209858059655 -0.000000000002 -629.209858060 18 6.262284861043e+02 -3.012844755512e+03 9.864617087614e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 2818572288 MDV= 2750870993 LenX= 2750870993 LenY= 2750847448 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 3.75D+02 1.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.43D+02 2.17D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 5.06D-01 1.31D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.66D-04 1.53D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 4.18D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 3.46D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 8.27D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.615 2.500 143.642 -1.459 -1.050 59.935 305.075 12.436 291.182 -3.850 -3.162 91.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.200S 2017-08-21T11:01:20.000+02:00 -18.80150 -18.76950 -18.75792 -14.01293 -10.02919 -9.96101 -9.95837 -9.94623 -9.91929 -9.91424 -9.90932 -9.90553 -9.89917 -1.00693 -0.93727 -0.92439 -0.86192 -0.77269 -0.70571 -0.69406 -0.65443 -0.59780 -0.58728 -0.54282 -0.53613 -0.48419 -0.46741 -0.45910 -0.43614 -0.41991 -0.41550 -0.40644 -0.39244 -0.39157 -0.37476 -0.36629 -0.36035 -0.33992 -0.32707 -0.32212 -0.30784 -0.28491 -0.27236 -0.26277 -0.23251 -0.23183 -0.22843 -0.17789 -0.08008 -0.02380 0.00861 0.03086 0.04693 0.07594 0.08949 0.10936 0.11718 0.11974 0.12455 0.12845 0.14136 0.14651 0.16079 0.16537 0.17764 0.18836 0.19742 0.20881 0.21730 0.22701 0.24707 0.26038 0.26479 0.27891 0.28401 0.29633 0.30353 0.30885 0.31663 0.33178 0.34914 0.35556 0.35656 0.36585 0.37818 0.38991 0.39575 0.40041 0.41194 0.41639 0.43253 0.44304 0.45027 0.46020 0.48115 0.51579 0.52313 0.54030 0.57549 0.60312 0.60568 0.61440 0.62950 0.64659 0.65785 0.68609 0.69438 0.71361 0.73304 0.75683 0.78857 0.80392 0.83513 0.84510 0.86968 0.90982 0.92361 0.92673 0.95119 0.96182 0.99608 1.00753 1.02755 1.05070 1.07479 1.08242 1.08397 1.12719 1.14650 1.18298 1.20529 1.26810 1.31976 1.33950 1.48000 1.50575 1.60262 1.61451 1.72997 22.26256 22.48757 22.49252 22.57440 22.59202 22.60022 22.67208 22.69300 22.77399 31.54655 41.45905 41.47122 41.55332 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.430732 -0.442924 -0.313740 -0.406237 0.313329 -0.374239 0.084085 -0.357204 -0.361233 -0.302072 -0.220316 -0.261928 0.135283 0.216793 0.213034 0.391751 0.236222 0.234386 0.197480 0.272546 0.223657 0.230907 0.339179 0.381973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.091553 -0.060951 -0.313740 -0.014486 0.313329 0.055588 0.084085 -0.120981 0.070632 -0.029526 0.003341 -0.031021 0.135283 0.00000 3.22284002e-01 -1.17620245e+00 2.61870195e-01 1.55615149e+02 2.49991684e+00 1.43641518e+02 -1.45921915e+00 -1.05043727e+00 5.99347644e+01 -0.0004 -0.0002 0.0010 1.5439 2.0352 11.0159 40.9948 67.1233 88.2969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9893 67.1168 88.2942 119.5780 135.2305 168.6383 237.7143 246.6196 276.9323 338.6690 365.1987 390.1632 424.7098 482.0108 523.1211 529.8923 569.9904 592.3323 617.3912 681.0877 736.4378 747.6515 759.0020 786.4928 815.1024 848.9442 875.5200 920.2273 964.1377 985.2635 1000.9194 1021.2794 1043.1759 1055.2434 1101.5063 1139.2765 1165.3762 1176.6797 1179.6374 1239.9969 1263.4373 1317.0990 1321.2928 1339.4562 1362.3575 1384.5824 1398.0605 1443.2094 1450.2155 1463.7640 1477.4977 1518.6784 1581.5381 1596.7159 1639.6763 2907.0591 2971.0248 2985.0841 3087.2398 3128.1062 3154.0623 3164.7465 3179.2742 3344.9161 3533.8151 3554.9292 4.9053 4.3171 6.6816 3.9669 4.1059 4.4273 4.9136 3.9240 2.7122 1.2666 3.8779 7.4027 3.0665 3.2931 3.0910 5.1320 1.1958 4.0904 5.6521 3.9565 4.3680 1.8817 1.4304 1.6628 2.7550 1.5610 2.9720 2.5006 1.3629 1.3273 5.4407 1.5529 2.2692 2.3696 2.3498 2.0931 1.5493 1.1179 1.3218 1.2372 1.4544 1.8988 1.3025 2.0240 1.6498 1.2183 4.3819 2.0514 2.8611 1.0879 1.0952 3.2702 5.2637 3.7016 6.3885 1.0668 1.0732 1.0873 1.0967 1.0867 1.0893 1.0942 1.0986 1.0798 1.0641 1.0662 0.0049 0.0115 0.0307 0.0334 0.0442 0.0742 0.1636 0.1406 0.1226 0.0856 0.3047 0.6640 0.3259 0.4508 0.4984 0.8490 0.2289 0.8456 1.2693 1.0814 1.3957 0.6197 0.4855 0.6060 1.0784 0.6629 1.3422 1.2476 0.7464 0.7592 3.2115 0.9543 1.4549 1.5546 1.6798 1.6007 1.2397 0.9120 1.0837 1.1208 1.3679 1.9407 1.3398 2.1395 1.8041 1.3761 5.0462 2.5175 3.5452 1.3734 1.4086 4.4438 7.7571 5.5602 10.1196 5.3120 5.5813 5.7083 6.1586 6.2649 6.3845 6.4571 6.5426 7.1180 7.8289 7.9388 1.4522 4.9566 1.2365 4.6669 0.1589 2.1007 4.4897 9.9665 10.8885 208.1494 5.0538 5.9644 11.4499 20.2740 7.7677 4.3914 121.0858 23.0115 19.4227 39.6084 6.9910 13.1156 141.3111 39.3335 5.7498 0.1904 33.0535 3.8480 2.9350 0.2089 254.1096 75.2188 27.3107 5.9083 118.1692 34.8830 127.2406 4.4228 9.4545 43.6904 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