Gaussian 09 GINC-KIMIK2121 CBGUSER 000158290 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.095 0 1 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13607.inp" -scrdir="/scratch/" chk=000158290.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 000158290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 7 10 17 5 18 19 6 10 5 6 11 12 8 13 7 9 14 15 16 20 21 22 23 1.3665 1.3671 1.0114 1.4661 1.0193 1.0193 1.3567 1.3146 1.5405 1.503 1.0982 1.0986 1.5286 1.0969 1.3557 1.4711 1.0962 1.0946 1.0958 1.0946 1.0947 1.0949 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 5 5 18 6 5 5 5 6 6 11 2 2 2 4 4 8 3 3 4 1 1 6 5 5 5 14 14 15 7 7 7 20 20 21 1 1 3 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 18 19 19 10 6 11 12 11 12 12 4 8 13 8 13 13 4 7 7 6 9 9 14 15 16 15 16 16 20 21 22 21 22 22 3 23 23 107.4529 126.4605 126.0866 109.5855 109.6895 106.3271 103.6027 113.7011 109.6801 109.9039 108.7327 108.4569 106.0747 109.5263 108.2983 108.3691 112.682 109.3804 108.4866 119.1689 113.3661 127.465 103.7802 122.4945 133.7253 110.9886 111.3111 111.5286 106.7874 107.873 108.1532 110.3839 110.9156 111.5921 108.1171 108.1087 107.5897 111.7982 122.105 126.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 7 7 17 17 18 18 18 19 19 19 10 10 6 6 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 2 2 2 4 4 4 13 13 13 3 3 4 4 1 1 1 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 5 5 5 5 5 5 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 9 6 9 3 23 3 23 4 8 13 4 8 13 4 7 1 23 2 8 13 2 8 13 2 8 13 3 7 3 7 3 7 14 15 16 14 15 16 14 15 16 1 9 1 9 20 21 22 20 21 22 -0.0139 179.9214 179.9797 -0.085 -0.012 -179.9781 179.9943 0.0282 -59.9155 176.8403 59.343 -176.2899 60.4658 -57.0314 -179.9762 -0.0425 0.0321 179.9966 178.3015 -61.0838 59.6682 56.3294 176.9441 -62.3039 -59.918 60.6968 -178.5513 89.9151 -90.0082 -147.5894 32.4873 -32.6654 147.4114 -54.6644 -173.4616 65.6478 -175.9803 65.2225 -55.6681 62.7576 -56.0396 -176.9302 0.0356 -179.8889 179.9626 0.0381 97.0502 -143.1387 -23.1927 -83.0367 36.7744 156.7203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3608 LenP2D= 12870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.14D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00194 0.00338 0.00361 0.00754 0.01548 0.01698 0.02123 0.02231 0.02395 0.03387 0.04008 0.04304 0.04369 0.05094 0.05494 0.05520 0.05734 0.05744 0.07294 0.07612 0.09388 0.13055 0.15329 0.15674 0.15991 0.16009 0.16030 0.16052 0.16060 0.16083 0.16206 0.16426 0.16616 0.18144 0.22515 0.23663 0.24930 0.26053 0.28080 0.29233 0.30762 0.32216 0.33718 0.33897 0.34061 0.34113 0.34133 0.34302 0.34326 0.34392 0.34827 0.35301 0.36221 0.36467 0.44156 0.44460 0.44663 0.45951 0.48803 0.52030 0.57896 0.62426 RFO step: Lambda=-1.37118216D-07. 1 2 0.00086151 0.00000074 0.00000080 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66020 2.62840 1.92635 2.79999 1.93855 1.93765 2.67467 2.54071 2.94691 2.84465 2.09553 2.08859 2.91104 2.11583 2.65419 2.83831 2.09327 2.08273 2.08878 2.09220 2.08307 2.09277 2.05526 1.88494 2.19045 2.20774 1.99712 1.98787 1.95489 1.84867 1.99731 1.88865 1.87604 1.90937 1.92330 1.86419 1.88969 1.90003 1.96650 1.95186 1.87009 1.88662 2.12464 1.91940 2.23913 1.83416 2.13706 2.31197 1.93755 1.93298 1.91113 1.90028 1.89325 1.88753 1.95877 1.91567 1.95967 1.87445 1.87889 1.87236 1.93760 2.15169 2.19388 -0.00099 3.14151 3.13011 -0.01058 0.00047 3.13625 -3.13049 0.00529 -1.10500 3.05270 0.96010 2.89800 0.77250 -1.32009 -3.13706 -0.00090 0.00025 -3.13536 2.96292 -1.22695 0.83743 0.82930 2.92261 -1.29619 -1.17811 0.91520 2.97958 1.39357 -1.74152 -2.76732 0.38077 -0.72277 2.42532 -1.13014 3.03984 0.95981 3.06580 0.95260 -1.12743 1.01129 -1.10191 3.10125 0.00116 -3.14146 3.13687 -0.00575 0.97965 3.06257 -1.13973 -2.16077 -0.07784 2.00304 0.00001 0.00003 0.00000 -0.00002 -0.00007 -0.00008 0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00003 -0.00010 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00021 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00006 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00025 0.00022 0.00008 0.00003 0.00000 0.00001 0.00010 -0.00002 -0.00007 -0.00002 0.00008 0.00000 0.00004 -0.00003 -0.00004 -0.00006 -0.00008 -0.00001 0.00009 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00001 0.00005 -0.00002 0.00014 0.00001 0.00018 -0.00001 0.00008 -0.00004 0.00004 0.00051 0.00049 0.00054 -0.00009 -0.00011 -0.00006 -0.00004 -0.00005 0.00004 -0.00005 -0.00024 -0.00020 -0.00031 -0.00022 -0.00018 -0.00030 -0.00025 -0.00021 -0.00032 -0.00017 -0.00015 -0.00017 -0.00015 -0.00025 -0.00023 0.00008 0.00013 0.00010 0.00000 0.00005 0.00001 0.00010 0.00015 0.00011 0.00005 -0.00014 0.00003 -0.00016 -0.00024 -0.00022 -0.00025 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00013 -0.00016 -0.00020 0.00010 -0.00004 -0.00006 -0.00008 0.00006 0.00001 -0.00003 -0.00003 0.00002 0.00008 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00001 -0.00008 0.00009 -0.00001 0.00047 0.00062 -0.00010 -0.00001 -0.00007 0.00006 -0.00023 0.00015 0.00011 -0.00014 0.00014 0.00011 0.00014 -0.00015 -0.00009 0.00025 0.00007 -0.00032 -0.00004 0.00014 -0.00009 -0.00017 -0.00015 0.00005 0.00020 -0.00008 0.00015 -0.00023 -0.00007 0.00014 0.00001 0.00000 0.00017 0.00008 -0.00001 -0.00008 0.00031 0.00012 0.00031 0.00012 -0.00011 -0.00019 -0.00011 -0.00019 0.00298 0.00281 0.00277 0.00162 0.00145 0.00141 0.00019 0.00034 -0.00014 -0.00006 0.00007 0.00024 0.00011 0.00042 0.00059 0.00046 0.00030 0.00047 0.00034 -0.00056 -0.00075 -0.00083 -0.00102 -0.00074 -0.00093 0.00107 0.00103 0.00090 0.00106 0.00102 0.00089 0.00122 0.00119 0.00106 -0.00041 -0.00018 -0.00023 -0.00001 0.00022 0.00004 0.00029 -0.00003 -0.00021 0.00004 0.00005 0.00004 0.00000 -0.00034 -0.00019 -0.00023 0.00009 -0.00003 -0.00008 -0.00004 0.00007 0.00001 0.00003 0.00001 -0.00002 0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00024 0.00069 0.00071 -0.00007 -0.00001 -0.00006 0.00016 -0.00025 0.00008 0.00009 -0.00006 0.00014 0.00015 0.00011 -0.00019 -0.00015 0.00017 0.00007 -0.00024 -0.00004 0.00009 -0.00005 -0.00017 -0.00015 0.00004 0.00016 -0.00006 0.00019 -0.00023 -0.00004 0.00015 0.00001 0.00000 0.00012 0.00005 -0.00002 -0.00003 0.00029 0.00026 0.00032 0.00029 -0.00012 -0.00012 -0.00015 -0.00014 0.00349 0.00330 0.00330 0.00154 0.00135 0.00135 0.00015 0.00029 -0.00010 -0.00011 -0.00017 0.00004 -0.00020 0.00020 0.00041 0.00017 0.00005 0.00026 0.00001 -0.00073 -0.00090 -0.00100 -0.00117 -0.00099 -0.00117 0.00115 0.00116 0.00100 0.00106 0.00107 0.00090 0.00132 0.00133 0.00117 -0.00036 -0.00033 -0.00020 -0.00017 -0.00002 -0.00018 0.00004 -0.00006 -0.00022 0.00000 2.66025 2.62844 1.92635 2.79965 1.93836 1.93743 2.67476 2.54068 2.94683 2.84461 2.09560 2.08860 2.91108 2.11584 2.65416 2.83838 2.09327 2.08272 2.08876 2.09221 2.08313 2.09274 2.05526 1.88493 2.19040 2.20780 1.99736 1.98856 1.95559 1.84860 1.99731 1.88859 1.87620 1.90913 1.92337 1.86428 1.88963 1.90017 1.96665 1.95197 1.86990 1.88646 2.12481 1.91947 2.23889 1.83412 2.13715 2.31192 1.93737 1.93284 1.91118 1.90044 1.89319 1.88771 1.95853 1.91562 1.95982 1.87446 1.87889 1.87248 1.93765 2.15167 2.19385 -0.00069 -3.14141 3.13043 -0.01029 0.00035 3.13614 -3.13064 0.00515 -1.10151 3.05600 0.96341 2.89953 0.77385 -1.31874 -3.13691 -0.00060 0.00015 -3.13547 2.96275 -1.22691 0.83723 0.82950 2.92302 -1.29602 -1.17806 0.91546 2.97960 1.39284 -1.74243 -2.76832 0.37959 -0.72376 2.42415 -1.12899 3.04100 0.96081 3.06685 0.95367 -1.12653 1.01261 -1.10057 3.10241 0.00080 3.14140 3.13667 -0.00592 0.97963 3.06239 -1.13969 -2.16082 -0.07806 2.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000022 0.002989 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.708711e-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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 7 10 17 5 18 19 6 10 5 6 11 12 8 13 7 9 14 15 16 20 21 22 23 1.4077 1.3909 1.0194 1.4817 1.0258 1.0254 1.4154 1.3445 1.5594 1.5053 1.1089 1.1052 1.5405 1.1196 1.4045 1.502 1.1077 1.1021 1.1053 1.1071 1.1023 1.1074 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 10 5 5 18 6 5 5 5 6 6 11 2 2 2 4 4 8 3 3 4 1 1 6 5 5 5 14 14 15 7 7 7 20 20 21 1 1 3 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 18 19 19 10 6 11 12 11 12 12 4 8 13 8 13 13 4 7 7 6 9 9 14 15 16 15 16 16 20 21 22 21 22 22 3 23 23 107.9991 125.5037 126.4942 114.4266 113.8966 112.0068 105.9212 114.4377 108.2116 107.4891 109.3991 110.1967 106.8101 108.2711 108.8634 112.6721 111.8333 107.1482 108.0951 121.7326 109.9738 128.2927 105.0895 122.4447 132.4659 111.0132 110.7518 109.4999 108.8778 108.4751 108.1473 112.229 109.7596 112.281 107.3981 107.6524 107.2784 111.0164 123.2829 125.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 17 17 7 7 17 17 18 18 18 19 19 19 10 10 6 6 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 2 2 2 4 4 4 13 13 13 3 3 4 4 1 1 1 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 5 5 5 5 5 5 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 6 9 6 9 3 23 3 23 4 8 13 4 8 13 4 7 1 23 2 8 13 2 8 13 2 8 13 3 7 3 7 3 7 14 15 16 14 15 16 14 15 16 1 9 1 9 20 21 22 20 21 -0.0564 -180.0049 179.3421 -0.6063 0.027 179.6941 -179.364 0.3032 -63.3117 174.9066 55.01 166.043 44.2613 -75.6354 -179.7404 -0.0513 0.0145 -179.6428 169.7625 -70.2993 47.981 47.5152 167.4534 -74.2662 -67.5009 52.4373 170.7176 79.8459 -99.7818 -158.556 21.8163 -41.4116 138.9607 -64.7525 174.1702 54.9931 175.6573 54.58 -64.5971 57.9427 -63.1346 177.6883 0.0666 180.0076 179.7297 -0.3293 56.1295 175.4724 -65.3017 -123.803 -4.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.095 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.828243 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15915 0.83106 0.84145 0.68281 1.02123 1.00977 1.11133 0.18211 0.10699 0.41877 1.15944 0.83093 0.84625 0.81440 0.93734 1.04336 1.07322 0.18244 0.30799 0.34020 1.15975 0.83027 0.88943 0.73716 0.98316 1.06130 0.90308 0.04372 0.16600 0.27083 1.17423 0.81411 0.72598 0.65398 0.86999 0.93197 0.89322 0.10357 0.17681 0.15053 1.17438 0.81416 0.73675 0.53449 0.80477 0.89659 0.88485 0.01324 0.15217 0.09221 1.17423 0.81399 0.75436 0.36549 0.92421 0.85299 0.86058 -0.04042 0.00253 0.21121 1.17422 0.81402 0.75282 0.28326 0.84343 0.90874 0.88071 -0.00199 -0.04002 0.19085 1.17422 0.81427 0.72846 0.67103 0.92559 0.87912 0.91948 0.22454 0.13626 0.22846 1.17412 0.81433 0.72547 0.67792 0.94301 0.88811 0.93476 0.24245 0.16155 0.21538 1.17427 0.81424 0.77175 0.41056 0.90659 0.86188 0.85704 0.17034 0.13068 0.21683 0.51929 0.29916 0.51080 0.24337 0.52684 0.28048 0.51656 0.29397 0.51356 0.25467 0.51081 0.25040 0.49655 0.20200 0.51331 0.24040 0.51180 0.23597 0.51246 0.23570 0.51152 0.24022 0.51363 0.26450 0.51773 0.22343 3.1764 3.7737 2.4932 5.5269 -50.5877 -59.8614 -62.8563 -3.2443 -0.9396 -1.4396 7.1808 -2.0929 -5.0879 -3.2443 -0.9396 -1.4396 65.2863 4.0078 -5.3870 5.3218 10.7127 29.8265 6.5267 0.5745 -0.3961 0.4239 -1337.9165 -569.0713 -194.4580 -75.8034 -37.7009 -29.7211 -3.7434 2.1102 4.6387 -293.8438 -281.4298 -126.8259 3.2150 11.3088 1.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931924 0.000000 2.254667 4.698891 0.000000 3.710185 2.464970 2.551566 0.000000 4.601995 1.481693 3.352993 1.559439 0.000000 2.232448 3.828581 1.415376 1.505324 2.576850 0.000000 1.407717 4.778626 2.309575 2.618984 3.589992 1.404536 0.000000 5.043626 2.458524 3.316274 2.567428 1.540457 3.192537 4.391338 0.000000 2.550728 5.111467 3.790368 3.352223 4.205727 2.660300 1.501970 5.337057 0.000000 1.390888 5.849955 1.344486 3.640981 4.452521 2.203395 2.264128 4.485122 3.700928 0.000000 4.079154 2.589721 3.426559 1.108905 2.177707 2.145821 2.774510 3.498560 3.002422 4.328011 0.000000 4.318937 2.739893 2.752451 1.105234 2.165485 2.153214 3.408598 2.718796 4.257206 3.985906 1.777668 0.000000 4.350016 2.174387 3.582877 2.171422 1.119649 2.715075 3.349472 2.167495 3.775602 4.425069 2.577451 3.068863 0.000000 5.862239 2.763853 4.280862 3.533884 2.196313 4.156514 5.230179 1.107710 6.064749 5.343930 4.348318 3.764606 2.501371 0.000000 4.362608 3.422205 2.584977 2.780852 2.188796 2.848947 3.992761 1.102133 5.143636 3.637797 3.832018 2.985573 2.529054 1.797700 0.000000 5.623908 2.660863 3.639551 2.843261 2.175207 3.646582 4.984592 1.105335 5.985788 4.925679 3.762356 2.544216 3.086937 1.795769 1.787545 0.000000 1.019380 6.844151 3.232755 4.666631 5.530973 3.220752 2.165079 6.003481 2.839466 2.158750 4.925333 5.305437 5.169851 6.768816 5.297118 6.624711 0.000000 6.109521 1.025836 5.191727 2.749166 2.122465 4.104159 4.825866 3.389493 4.856712 6.244374 2.438803 3.163375 2.509359 3.694272 4.263125 3.646449 6.953936 0.000000 6.703845 1.025362 5.392420 3.385104 2.116048 4.656583 5.618569 2.604410 5.968723 6.548174 3.602013 3.608567 2.624530 2.493475 3.666999 2.799371 7.610728 1.700589 0.000000 2.875014 6.029688 4.393745 4.147355 5.188395 3.396615 2.177121 6.307843 1.107143 4.120826 3.702569 4.908572 4.849566 7.096702 6.078510 6.871185 2.899532 5.716187 6.935610 0.000000 3.443954 4.410321 4.166503 2.980449 3.778685 2.824060 2.142538 5.116403 1.102313 4.397469 2.325115 3.891366 3.436450 5.818425 5.154237 5.703295 3.883896 3.996790 5.295885 1.780644 0.000000 2.934422 5.513669 4.378758 4.058453 4.583392 3.354228 2.177998 5.672344 1.107448 4.150846 3.779635 5.065073 3.898995 6.242863 5.447615 6.467509 3.008835 5.246041 6.255743 1.787685 1.779523 0.000000 2.185799 6.795837 2.167274 4.648248 5.380033 3.262121 3.305019 5.189423 4.680946 1.087596 5.387319 4.881417 5.361506 5.988134 4.226470 5.572513 2.595552 7.257127 7.436609 5.002583 5.446490 5.049975 0.000000 2.2622496 0.8376914 0.6584459 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3588 LenP2D= 12707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -437.941516831099 -437.983387977057 -0.041871145958 -438.153324300401 -0.169936323344 -438.150203716168 0.003120584233 -438.187100377812 -0.036896661645 -438.188902420562 -0.001802042750 -438.188939861613 -0.000037441051 -438.188959233650 -0.000019372038 -438.188899698606 0.000059535044 -438.188899835497 -0.000000136891 -438.188899856016 -0.000000020519 -438.188899881880 -0.000000025864 -438.188899886966 -0.000000005085 -438.188899887095 -0.000000000129 -438.188899887120 -0.000000000025 -438.188899887120 -0.000000000001 -438.188899887 16 4.368867099176e+02 -2.102477874292e+03 6.862601955657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 2818572288 MDV= 2786492300 LenX= 2786492300 LenY= 2786475983 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24971103e+00 1.48467066e+00 9.80900162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029759546 -0.004936133 0.009823659 -0.008782653 0.004129039 -0.007681803 -0.005194110 -0.031724557 -0.007489767 0.004657033 0.002833819 0.000101346 -0.000034140 -0.010136126 -0.001507283 -0.070910845 0.017501525 -0.023421588 0.009139505 0.023655658 0.011224841 0.003721801 -0.002347602 0.003497628 -0.002525216 0.010071705 -0.000534724 0.037386737 -0.031153127 0.008744741 -0.002629795 0.008113048 -0.001932604 -0.004025182 -0.003901023 -0.000379562 0.012507989 0.005951582 0.010696627 -0.006716396 0.001111662 0.004600891 0.005734382 -0.001937960 0.000750083 -0.000653541 -0.001701842 -0.004822546 0.005733986 0.001733904 0.002297598 -0.000696142 0.009206226 -0.010421099 -0.010421046 -0.005439611 0.005864179 0.001494914 0.007668629 -0.005063298 -0.004498615 0.003198636 0.001211562 0.004087825 0.002775900 0.004277566 0.002863963 -0.004673353 0.000163553 0.070910845 0.013601659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -438.204943045092 -438.205034433836 -0.000091388744 -438.205034273883 0.000000159953 -438.204966496768 0.000067777115 -438.204966613886 -0.000000117118 -438.204966665238 -0.000000051351 -438.204966709372 -0.000000044134 -438.204966719873 -0.000000010501 -438.204966720051 -0.000000000178 -438.204966720113 -0.000000000062 -438.204966720112 0.000000000001 -438.204966720 11 4.360250605886e+02 -2.078783227827e+03 6.750254390300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 2818572288 MDV= 2786492300 LenX= 2786492300 LenY= 2786475983 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -14.047401 -13.974328 -13.958574 -9.943632 -9.934174 -9.915612 -9.910432 -9.907802 -9.882054 -9.859548 -0.924169 -0.793548 -0.786526 -0.710187 -0.667183 -0.628349 -0.602300 -0.552973 -0.520652 -0.484028 -0.475358 -0.426436 -0.412846 -0.401981 -0.394932 -0.374434 -0.364274 -0.352657 -0.348850 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15921 0.83109 0.83740 0.71097 1.00549 0.98991 1.11468 0.18843 0.10775 0.43914 1.15933 0.83116 0.83120 0.78999 0.92133 0.98817 1.16173 0.18543 0.23917 0.49040 1.15984 0.83024 0.88944 0.77121 0.96839 1.05110 0.87997 0.05911 0.20574 0.28601 1.17427 0.81412 0.72612 0.65852 0.86130 0.92359 0.89209 0.08694 0.19089 0.15276 1.17444 0.81419 0.73535 0.54140 0.80043 0.87296 0.88161 0.00108 0.11320 0.12182 1.17437 0.81407 0.75487 0.40318 0.91328 0.82393 0.83654 -0.04209 -0.01031 0.22430 1.17435 0.81411 0.75057 0.36020 0.82414 0.88798 0.85741 -0.00011 -0.06457 0.21378 1.17424 0.81431 0.72610 0.68627 0.92973 0.86510 0.91650 0.25591 0.13118 0.21506 1.17417 0.81435 0.72278 0.70189 0.93870 0.87054 0.92898 0.24881 0.15925 0.21599 1.17436 0.81432 0.77375 0.41570 0.89084 0.84846 0.84682 0.15119 0.11362 0.22651 0.51405 0.30390 0.50832 0.25614 0.51651 0.29313 0.51189 0.29812 0.50712 0.23071 0.50787 0.27101 0.49291 0.20684 0.50502 0.24108 0.50266 0.22786 0.50804 0.25937 0.50868 0.24703 0.50797 0.25484 0.51262 0.23077 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 N N N C C C C C C C H H H H H H H H H H H H H -0.384063 -0.597906 -0.101060 -0.480599 -0.056488 0.107873 0.182130 -0.714393 -0.775470 -0.255566 0.182047 0.235545 0.190352 0.189995 0.262177 0.221126 0.300249 0.253900 0.269474 0.232583 0.244294 0.237191 0.256610 0.00000 1.12191603e+00 1.33406086e+00 7.94193227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8516 3.3908 2.0186 4.8687 -47.2932 -59.5296 -63.7343 -1.3748 -0.8227 -1.0177 9.5592 -2.6772 -6.8819 -1.3748 -0.8227 -1.0177 54.0661 5.6272 -11.1240 6.1766 3.9305 24.5644 5.3088 -2.3189 -2.8733 -1.4991 -1337.3562 -616.3428 -167.3351 -67.5108 -23.7552 -55.4309 12.4800 13.6204 25.3961 -315.2429 -299.5385 -131.8569 7.6281 16.3395 -2.1604 0 -438.2049667 4.606E-9 3.584E-5 7.106997,-1.990457,-5.11654,-1.0221148,-0.6116536,-0.7566341 C01 [X(C7H13N3)] 1.121916 1.3340609 0.7941932 @ 0.000011235 -0.000025627 -0.000009683 -0.000089190 0.000088394 0.000156108 0.000047486 -0.000053859 -0.000006773 0.000015282 0.000025223 0.000011315 -0.000012383 -0.000007735 -0.000019275 -0.000040842 -0.000040390 0.000005364 0.000031217 0.000041599 -0.000034991 0.000013824 -0.000025154 0.000011585 -0.000025368 0.000051422 0.000054999 -0.000043176 -0.000001619 0.000008310 0.000013302 0.000024827 0.000017158 -0.000006983 -0.000003325 -0.000001637 0.000006625 -0.000013675 -0.000012724 -0.000017327 0.000023877 -0.000014309 0.000009274 0.000019635 -0.000002251 -0.000004041 -0.000000708 0.000012215 -0.000008766 0.000009867 0.000004593 0.000046675 -0.000076210 -0.000042785 0.000055754 -0.000006277 -0.000071719 0.000005641 -0.000022379 -0.000011242 -0.000023134 0.000001667 -0.000026816 0.000018925 -0.000002565 -0.000019971 -0.000004029 -0.000006988 -0.000007471 126.095 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000158290 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26170.inp" -scrdir="/scratch/" chk=000158290-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 000158290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000172 0.000046 0.023884 0.007810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.847793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.5277535119 126 292 126 38 38 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 23 23 23 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 0 126.095 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931923 0.000000 2.254668 4.698891 0.000000 3.710185 2.464970 2.551567 0.000000 4.601995 1.481693 3.352993 1.559440 0.000000 2.232447 3.828581 1.415376 1.505324 2.576850 0.000000 1.407717 4.778626 2.309575 2.618984 3.589992 1.404536 0.000000 5.043625 2.458524 3.316274 2.567428 1.540457 3.192536 4.391338 0.000000 2.550728 5.111467 3.790369 3.352223 4.205727 2.660300 1.501970 5.337057 0.000000 1.390888 5.849955 1.344486 3.640981 4.452522 2.203395 2.264128 4.485121 3.700929 0.000000 4.079153 2.589721 3.426559 1.108905 2.177708 2.145822 2.774510 3.498560 3.002423 4.328012 0.000000 4.318936 2.739893 2.752451 1.105233 2.165485 2.153214 3.408597 2.718796 4.257206 3.985906 1.777668 0.000000 4.350016 2.174387 3.582877 2.171423 1.119650 2.715076 3.349473 2.167496 3.775602 4.425070 2.577452 3.068863 0.000000 5.862238 2.763852 4.280862 3.533884 2.196312 4.156513 5.230178 1.107711 6.064749 5.343930 4.348318 3.764606 2.501371 0.000000 4.362608 3.422204 2.584978 2.780852 2.188796 2.848948 3.992761 1.102132 5.143636 3.637797 3.832018 2.985573 2.529055 1.797700 0.000000 5.623908 2.660863 3.639551 2.843261 2.175207 3.646582 4.984592 1.105334 5.985788 4.925679 3.762356 2.544216 3.086937 1.795769 1.787545 0.000000 1.019380 6.844151 3.232755 4.666632 5.530973 3.220752 2.165079 6.003480 2.839467 2.158750 4.925333 5.305437 5.169851 6.768816 5.297119 6.624711 0.000000 6.109521 1.025837 5.191727 2.749166 2.122466 4.104159 4.825866 3.389493 4.856712 6.244375 2.438803 3.163375 2.509359 3.694272 4.263125 3.646449 6.953937 0.000000 6.703845 1.025362 5.392420 3.385104 2.116048 4.656583 5.618569 2.604411 5.968723 6.548174 3.602013 3.608567 2.624530 2.493475 3.666999 2.799372 7.610728 1.700589 0.000000 2.875014 6.029688 4.393746 4.147355 5.188396 3.396615 2.177122 6.307843 1.107143 4.120827 3.702569 4.908571 4.849567 7.096702 6.078510 6.871185 2.899532 5.716187 6.935610 0.000000 3.443953 4.410321 4.166503 2.980449 3.778686 2.824061 2.142538 5.116403 1.102314 4.397470 2.325115 3.891366 3.436451 5.818425 5.154238 5.703295 3.883896 3.996790 5.295885 1.780644 0.000000 2.934421 5.513669 4.378758 4.058453 4.583392 3.354228 2.177998 5.672344 1.107448 4.150846 3.779635 5.065073 3.898995 6.242862 5.447615 6.467508 3.008835 5.246041 6.255742 1.787685 1.779523 0.000000 2.185800 6.795837 2.167274 4.648248 5.380033 3.262121 3.305018 5.189423 4.680946 1.087596 5.387320 4.881417 5.361507 5.988135 4.226471 5.572513 2.595552 7.257128 7.436609 5.002584 5.446491 5.049975 0.000000 C7H13N3 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 0 126.095 AuxInfo=1/0/N:8,9,4,10,5,7,6,2,1,3/CRV:4.3,6.3,7.3,10.2/rA:23NNN2CCC3C3CCC3HHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s1s6;s5;s7;s1s3;s4;s4;s5;s8;s8;s8;s1;s2;s2;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2622492 0.8376914 0.6584459 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= 3741 NPrTT= 18777 LenC2= 3588 LenP2D= 12707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -437.977574929357 -438.010109835118 -0.032534905761 -438.160309265091 -0.150199429973 -438.138971420045 0.021337845046 -438.202950663946 -0.063979243901 -438.204992697600 -0.002042033654 -438.205027496041 -0.000034798441 -438.205062088322 -0.000034592281 -438.205062967312 -0.000000878990 -438.204982440453 0.000080526859 -438.204982615958 -0.000000175505 -438.204982602183 0.000000013775 -438.204982632387 -0.000000030204 -438.204982632914 -0.000000000526 -438.204982632968 -0.000000000055 -438.204982632983 -0.000000000014 -438.204982632983 0.000000000000 -438.204982633 17 4.360249906732e+02 -2.078783104097e+03 6.750253772790e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086818. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.36D+02 7.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 4.02D+01 1.64D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 8.98D-02 4.17D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 2.09D-05 5.52D-04. 34 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 2.12D-09 6.24D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 8.43D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.777 0.667 100.901 6.618 -0.648 65.423 181.220 -3.275 176.887 21.823 -6.234 108.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.300S Sat Sep 2 03:48:22 2017 -14.04740 -13.97433 -13.95858 -9.94364 -9.93417 -9.91562 -9.91043 -9.90780 -9.88206 -9.85955 -0.92417 -0.79355 -0.78653 -0.71019 -0.66718 -0.62835 -0.60230 -0.55297 -0.52065 -0.48403 -0.47536 -0.42644 -0.41285 -0.40198 -0.39493 -0.37443 -0.36427 -0.35266 -0.34885 -0.32443 -0.32316 -0.30118 -0.28772 -0.28001 -0.23399 -0.20362 -0.18733 -0.16277 -0.00929 0.02861 0.05014 0.07209 0.08567 0.11633 0.12423 0.13064 0.13414 0.14361 0.14958 0.15204 0.16301 0.16954 0.18024 0.18542 0.18850 0.19806 0.21616 0.22796 0.23291 0.24618 0.25837 0.27333 0.27642 0.29217 0.30148 0.31150 0.31848 0.33642 0.34496 0.35318 0.36661 0.38559 0.39581 0.40518 0.42729 0.44453 0.45513 0.47130 0.48321 0.50037 0.51258 0.53749 0.55821 0.56560 0.59857 0.60722 0.63535 0.65618 0.67593 0.70207 0.75186 0.78671 0.81787 0.82496 0.88080 0.90851 0.92180 0.96533 0.98759 0.99439 1.01790 1.04269 1.07907 1.08302 1.10930 1.12757 1.14730 1.15378 1.18931 1.19910 1.26749 1.29865 1.36556 1.37614 1.46951 1.50853 22.40733 22.48471 22.56700 22.61563 22.65861 22.68206 22.72623 31.45050 31.49171 31.57392 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 N N N C C C C C C C H H H H H H H H H H H H H -0.384124 -0.597898 -0.101109 -0.480724 -0.056431 0.107974 0.182109 -0.714420 -0.775425 -0.255512 0.182076 0.235573 0.190341 0.189995 0.262190 0.221129 0.300250 0.253911 0.269477 0.232568 0.244281 0.237160 0.256609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.083874 -0.074509 -0.101109 -0.063075 0.133910 0.107974 0.182109 -0.041107 -0.061416 0.001097 0.00000 -1.17577582e+00 1.19529587e+00 -9.26252562e-01 1.13776658e+02 6.67222383e-01 1.00900517e+02 6.61784248e+00 -6.48270486e-01 6.54234010e+01 -14.0003 -8.9533 -0.0006 0.0004 0.0006 7.2934 14.9199 74.3885 98.6232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4219 74.3821 98.5822 114.7929 207.7565 217.0434 233.8780 256.5310 312.0675 342.6323 380.8818 426.8365 450.0753 586.6018 615.3055 639.3637 647.0797 686.6800 765.9308 779.7308 836.9198 879.4298 917.5393 958.6862 962.3533 995.2260 1034.8949 1042.9801 1092.1892 1107.5569 1155.9849 1214.1982 1222.7158 1233.0919 1275.4876 1285.0437 1331.7845 1344.1446 1368.2145 1387.6391 1403.6245 1406.4104 1445.5905 1452.9717 1468.4851 1469.6418 1477.1681 1481.0372 1590.6950 1633.7487 2853.9352 2967.1403 2974.3020 2979.6333 3036.8833 3052.6028 3067.4423 3091.9051 3103.1877 3233.1691 3441.7327 3571.7769 3581.4033 3.0302 2.8285 1.1354 3.1067 1.1195 3.4234 1.8350 1.3498 2.7806 3.1422 2.6991 2.0800 2.4830 1.3601 2.5030 2.6758 1.5847 5.0357 1.5920 3.3158 2.7565 1.5348 5.4737 1.9261 1.7740 1.5189 1.7104 1.4494 1.7451 2.0761 2.5887 1.7694 1.3929 1.7181 2.1744 1.4977 2.5435 1.4293 1.5449 1.2847 1.3432 3.9481 1.7053 1.2970 1.0456 1.0523 1.0654 1.2349 5.8875 1.1007 1.0824 1.0389 1.0399 1.0614 1.0986 1.0979 1.0977 1.0953 1.0986 1.0983 1.0446 1.0975 1.0817 0.0004 0.0092 0.0065 0.0241 0.0285 0.0950 0.0591 0.0523 0.1595 0.2173 0.2307 0.2233 0.2964 0.2757 0.5583 0.6445 0.3909 1.3990 0.5503 1.1877 1.1375 0.6994 2.7150 1.0430 0.9680 0.8864 1.0793 0.9290 1.2265 1.5004 2.0382 1.5369 1.2269 1.5392 2.0842 1.4572 2.6580 1.5215 1.7040 1.4575 1.5592 4.6011 2.0997 1.6133 1.3285 1.3391 1.3697 1.5959 8.7772 1.7310 5.1943 5.3888 5.4202 5.5522 5.9698 6.0277 6.0856 6.1690 6.2333 6.7641 7.2903 8.2495 8.1746 1.8451 1.1053 0.3502 3.2439 5.8343 0.3895 15.0741 26.8422 17.3829 9.0033 5.9127 4.0668 21.0307 205.1545 71.2914 7.1264 42.9044 2.6907 19.7576 14.8182 0.8427 1.0706 1.9938 2.0666 1.3590 0.3743 7.9052 2.1080 27.6914 1.1260 14.4422 23.0526 11.7412 11.0275 3.6146 0.5338 18.3921 36.2944 3.4708 37.4359 3.7849 16.1809 20.9223 3.9648 22.8497 4.6084 2.2828 2.3921 20.6528 44.9012 96.3536 54.1144 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