Gaussian 09 GINC-KIMIK2068 CBGUSER 000173520 EM64L-G09RevD.01 23-Sep-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 142.0944 0 1 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7183.inp" -scrdir="/scratch/" chk=000173520.chk nprocshared=4 mem=3800MB #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 000173520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 2 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 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 22 5 8 13 8 9 8 10 6 7 12 14 15 16 17 18 19 11 20 11 21 1.3506 0.9729 1.447 1.3626 1.0138 1.3692 1.3492 1.3695 1.3492 1.523 1.5232 1.0974 1.095 1.0959 1.0957 1.0948 1.0953 1.096 1.3799 1.0851 1.38 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 8 8 8 2 2 2 6 6 7 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 3 3 11 4 4 11 1 1 9 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 8 13 13 9 10 6 7 12 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 11 20 20 11 21 21 9 10 10 108.7604 124.0876 118.786 117.0615 116.8092 116.788 109.2469 109.5056 110.2794 111.3662 107.1819 109.2364 110.9009 111.4507 110.8186 108.0318 107.9755 107.5129 111.8123 110.6957 111.2692 107.5455 107.4157 107.9171 118.3615 118.3751 123.2634 123.7427 115.029 121.2283 123.7582 114.7544 121.4874 122.1902 122.1712 115.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 8 13 13 13 5 5 13 13 9 9 8 8 10 10 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 20 20 4 4 21 21 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 9 10 6 7 12 6 7 12 3 4 3 4 2 4 11 20 2 3 11 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 1 9 1 9 179.9699 0.0405 -158.9075 78.8792 -41.3534 24.1133 -98.1 141.6674 179.9545 -0.0913 -3.0185 176.9357 179.9466 -0.0052 0.0063 -179.9773 -179.948 0.0038 -0.0033 179.9779 178.7711 -60.8275 58.8619 -60.1403 60.2611 179.9505 59.284 179.6853 -60.6252 -61.7659 178.3462 58.3491 177.2968 57.4089 -62.5882 59.1015 -60.7864 179.2165 -179.9395 -0.0058 0.0431 179.9768 179.9379 0.0042 -0.0421 -179.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3689 LenP2D= 12991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00461 0.00849 0.01423 0.02126 0.02180 0.02304 0.02330 0.02351 0.02354 0.02354 0.02359 0.03892 0.04147 0.04809 0.05535 0.05648 0.05674 0.05729 0.06082 0.14591 0.15060 0.15991 0.16000 0.16000 0.16000 0.16020 0.16041 0.16070 0.16834 0.17554 0.18152 0.20680 0.22175 0.23348 0.23933 0.24537 0.25538 0.30254 0.30605 0.33919 0.34135 0.34144 0.34213 0.34247 0.34273 0.34679 0.35346 0.35817 0.38771 0.40024 0.45344 0.46715 0.48976 0.50248 0.52202 0.52579 0.53052 0.55378 0.57446 RFO step: Lambda=-4.70561874D-07. 1 2 3 0.00108423 0.00000159 0.00000000 0.00000085 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65785 1.87025 2.79175 2.59832 1.92967 2.61854 2.55882 2.60232 2.57448 2.91331 2.92618 2.09045 2.08591 2.09300 2.08746 2.08456 2.08966 2.08974 2.68145 2.06944 2.66973 2.07787 1.93561 2.17127 2.09275 2.01776 2.03629 2.03034 1.89943 1.94544 1.86374 1.95531 1.91385 1.88369 1.92307 1.93652 1.94144 1.87664 1.89043 1.89386 1.92065 1.92728 1.93378 1.89022 1.89963 1.89135 2.02637 2.07043 2.18634 2.13432 2.05022 2.09864 2.13946 2.02612 2.11760 2.06224 2.18138 2.03955 -3.13943 0.00796 -2.74774 1.37033 -0.68306 0.45336 -1.71175 2.51804 -3.12332 0.02841 -0.03893 3.11280 -3.12095 0.00974 0.00066 -3.14038 3.11687 -0.01357 0.00720 -3.13925 3.12157 -1.08527 1.02483 -1.00237 1.07398 -3.09910 1.08873 -3.11811 -1.00800 -0.99894 -3.08477 1.10275 -3.13216 1.06519 -1.03048 1.04237 -1.04346 -3.13913 3.14085 -0.00607 -0.00131 3.13496 3.13777 0.00191 0.00129 -3.13457 -0.00030 -0.00003 -0.00006 0.00000 0.00001 0.00011 0.00005 -0.00003 0.00008 0.00007 -0.00003 0.00002 0.00002 0.00005 0.00006 0.00006 0.00003 0.00006 0.00014 0.00003 0.00021 0.00004 0.00007 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00005 -0.00003 0.00002 -0.00006 -0.00006 0.00004 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00033 -0.00012 -0.00030 -0.00015 0.00001 0.00004 -0.00008 -0.00012 -0.00008 0.00019 0.00004 -0.00007 -0.00007 0.00004 0.00006 0.00004 0.00003 0.00003 -0.00005 0.00009 0.00011 0.00007 0.00019 -0.00003 -0.00025 0.00027 0.00007 -0.00008 -0.00005 0.00003 -0.00005 0.00002 -0.00014 0.00018 0.00004 0.00033 0.00009 -0.00005 -0.00015 -0.00027 0.00030 0.00027 -0.00001 -0.00023 -0.00022 -0.00013 -0.00005 0.00005 0.00001 -0.00005 -0.00026 0.00030 0.00010 -0.00043 0.00033 0.00025 -0.00019 -0.00006 0.00007 0.00003 -0.00008 -0.00009 -0.00029 0.00024 0.00023 0.00003 0.00057 -0.00073 0.00026 -0.00105 -0.00100 0.00041 -0.00011 -0.00025 0.00099 -0.00045 0.00019 0.00020 -0.00009 0.00008 0.00002 -0.00007 0.00010 0.00003 0.00007 0.00024 0.00018 -0.00007 -0.00015 -0.00015 -0.00004 -0.00012 -0.00013 -0.00001 -0.00008 -0.00009 -0.00015 -0.00011 0.00000 0.00004 0.00011 0.00007 0.00010 0.00006 -0.00025 0.00001 0.00007 0.00008 -0.00001 0.00033 0.00007 -0.00016 0.00035 -0.00005 -0.00023 0.00007 0.00012 0.00008 0.00009 0.00011 0.00005 0.00013 0.00031 -0.00002 0.00010 0.00001 0.00023 0.00010 -0.00012 -0.00008 -0.00006 0.00019 0.00023 0.00022 0.00016 -0.00028 -0.00027 -0.00005 0.00004 -0.00011 -0.00015 0.00008 0.00019 -0.00003 -0.00008 0.00011 0.00000 0.00001 -0.00002 -0.00002 -0.00013 0.00024 -0.00011 0.00019 -0.00001 -0.00018 -0.00004 0.00019 -0.00015 0.00010 0.00008 -0.00018 0.00028 0.00041 0.00123 0.00127 0.00111 0.00328 0.00332 0.00316 0.00116 0.00056 -0.00081 -0.00141 -0.00018 0.00047 -0.00015 -0.00012 0.00020 -0.00046 0.00014 0.00029 0.00051 0.00056 0.00035 0.00078 0.00082 0.00061 0.00035 0.00040 0.00019 0.00004 0.00000 -0.00004 -0.00022 -0.00026 -0.00031 0.00032 0.00029 0.00024 -0.00001 -0.00013 -0.00004 -0.00016 0.00001 0.00014 -0.00015 -0.00002 -0.00058 -0.00011 -0.00023 -0.00007 0.00000 0.00037 -0.00002 -0.00028 0.00028 0.00015 -0.00019 0.00000 0.00005 0.00013 0.00016 0.00015 0.00008 0.00016 0.00026 0.00007 0.00020 0.00008 0.00042 0.00007 -0.00037 0.00019 0.00001 0.00011 0.00018 0.00025 0.00010 -0.00026 -0.00041 0.00013 0.00007 0.00022 -0.00006 0.00003 0.00004 -0.00030 0.00022 0.00038 -0.00001 -0.00021 -0.00024 -0.00015 -0.00018 0.00029 -0.00009 0.00014 -0.00026 0.00012 0.00006 -0.00024 0.00018 0.00035 -0.00011 -0.00024 0.00034 0.00043 0.00115 0.00118 0.00082 0.00352 0.00354 0.00319 0.00174 -0.00016 -0.00055 -0.00245 -0.00117 0.00087 -0.00026 -0.00038 0.00119 -0.00091 0.00033 0.00049 0.00042 0.00064 0.00037 0.00070 0.00092 0.00065 0.00042 0.00064 0.00037 -0.00003 -0.00014 -0.00019 -0.00027 -0.00038 -0.00043 0.00032 0.00020 0.00015 -0.00016 -0.00024 -0.00004 -0.00012 0.00012 0.00021 -0.00005 0.00004 2.65727 1.87013 2.79152 2.59825 1.92967 2.61891 2.55881 2.60204 2.57476 2.91346 2.92599 2.09044 2.08596 2.09313 2.08762 2.08471 2.08974 2.08990 2.68171 2.06952 2.66993 2.07795 1.93603 2.17134 2.09238 2.01795 2.03630 2.03045 1.89961 1.94569 1.86384 1.95506 1.91344 1.88382 1.92314 1.93674 1.94138 1.87666 1.89047 1.89356 1.92087 1.92766 1.93377 1.89000 1.89939 1.89120 2.02619 2.07072 2.18625 2.13446 2.04996 2.09877 2.13952 2.02588 2.11778 2.06259 2.18127 2.03931 -3.13908 0.00840 -2.74658 1.37151 -0.68223 0.45688 -1.70821 2.52123 -3.12158 0.02824 -0.03948 3.11035 -3.12213 0.01062 0.00041 -3.14076 3.11805 -0.01448 0.00753 -3.13876 3.12199 -1.08463 1.02520 -1.00167 1.07490 -3.09846 1.08916 -3.11747 -1.00763 -0.99897 -3.08491 1.10255 -3.13243 1.06481 -1.03091 1.04269 -1.04325 -3.13898 3.14069 -0.00631 -0.00134 3.13484 3.13789 0.00212 0.00124 -3.13453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000049 0.003660 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.697041e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 22 5 8 13 8 9 8 10 6 7 12 14 15 16 17 18 19 11 20 11 21 1.4065 0.9897 1.4773 1.375 1.0211 1.3857 1.3541 1.3771 1.3624 1.5417 1.5485 1.1062 1.1038 1.1076 1.1046 1.1031 1.1058 1.1058 1.419 1.0951 1.4128 1.0996 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 5 5 8 8 8 2 2 2 6 6 7 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 3 3 11 4 4 11 1 1 9 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 8 13 13 9 10 6 7 12 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 11 20 20 11 21 21 9 10 10 110.9025 124.4045 119.9059 115.6091 116.6707 116.3299 108.8291 111.4656 106.7844 112.0312 109.6556 107.9276 110.1838 110.9543 111.2364 107.5234 108.3139 108.5104 110.045 110.4251 110.7974 108.3015 108.8406 108.3662 116.1022 118.6268 125.2682 122.2877 117.4688 120.2435 122.5819 116.0882 121.3294 118.1578 124.984 116.8575 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 8 8 8 13 13 13 5 5 13 13 9 9 8 8 10 10 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 20 20 4 4 21 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 9 10 6 7 12 6 7 12 3 4 3 4 2 4 11 20 2 3 11 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 1 9 1 -179.876 0.4563 -157.4337 78.5144 -39.1362 25.9758 -98.0762 144.2733 -178.9532 1.6276 -2.2305 178.3503 -178.8175 0.5581 0.038 -179.9307 178.5834 -0.7778 0.4127 -179.866 178.8526 -62.1816 58.7185 -57.4315 61.5344 -177.5655 62.3798 -178.6544 -57.7543 -57.2349 -176.7443 63.1827 -179.4595 61.0311 -59.0419 59.7235 -59.7858 -179.8589 179.9574 -0.3477 -0.0748 179.6201 179.781 0.1093 0.0741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.0944 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.447514 0.000000 3.639480 2.346105 0.000000 3.639488 2.346461 2.409809 0.000000 6.372275 1.446959 3.708192 2.824435 0.000000 7.717013 2.421966 4.724186 4.262459 1.522959 0.000000 6.707666 2.426026 4.377051 3.255635 1.523185 2.515908 0.000000 4.084875 1.362639 1.369238 1.369457 2.482051 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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 1 O 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 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 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 1.13222 0.85951 0.94721 0.87532 1.08184 1.09435 1.31486 0.30957 0.27545 0.50650 1.15905 0.83122 0.82087 0.69530 0.95906 1.00348 1.18610 0.06949 0.15635 0.44441 1.15970 0.83039 0.88505 0.72113 0.94215 1.11660 0.88584 -0.06102 0.27520 0.29246 1.15967 0.83041 0.88353 0.71059 1.03122 1.03344 0.88917 0.09144 0.12213 0.29531 1.17430 0.81422 0.73751 0.50532 0.82925 0.85902 0.92656 0.01535 0.04183 0.12348 1.17421 0.81427 0.72505 0.69470 0.89194 0.91335 0.92475 0.16232 0.21929 0.21253 1.17422 0.81429 0.72817 0.66976 0.93391 0.91007 0.88285 0.24206 0.18769 0.14927 1.17433 0.81442 0.78078 0.23030 0.88079 0.87255 0.81709 -0.02524 0.22922 0.20187 1.17433 0.81413 0.76560 0.48229 0.89736 0.94542 0.78012 0.12400 0.18286 0.21188 1.17430 0.81414 0.76218 0.47004 0.88793 0.94743 0.80084 0.15785 0.18211 0.23500 1.17422 0.81418 0.77225 0.20639 0.79676 0.96458 0.86512 -0.00023 -0.08430 0.18991 0.51748 0.23983 0.49507 0.18777 0.51317 0.26053 0.51447 0.27915 0.51366 0.25203 0.51249 0.22971 0.51499 0.27856 0.51363 0.28304 0.51725 0.21943 0.52115 0.24125 0.49278 0.14963 0.8482 -1.6556 0.4306 1.9094 -57.9123 -63.6194 -67.0575 8.9782 -1.5253 -1.1503 4.9507 -0.7564 -4.1944 8.9782 -1.5253 -1.1503 -6.9506 -4.7732 2.4064 -25.2849 -21.0272 8.9330 -8.1617 1.7500 2.2951 2.7676 -2396.3017 -400.6647 -169.4617 89.3463 -12.4711 33.7887 -9.1918 4.0629 -3.4502 -371.8923 -426.3244 -97.4739 -31.3049 -5.6181 4.1759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513006 0.000000 3.682449 2.342469 0.000000 3.743035 2.366691 2.453578 0.000000 6.497631 1.477333 3.743787 2.869701 0.000000 7.823282 2.455476 4.748049 4.308085 1.541658 0.000000 6.902728 2.500903 4.463366 3.349935 1.548466 2.562302 0.000000 4.139204 1.374971 1.385673 1.377086 2.523597 3.747759 3.266490 0.000000 2.423881 3.567614 1.354071 2.789938 4.852925 5.984369 5.456180 2.331952 0.000000 2.500508 3.586638 2.782929 1.362358 4.231394 5.652388 4.611841 2.327363 2.412599 0.000000 1.406473 4.108835 2.428920 2.434092 5.107493 6.424527 5.573905 2.734290 1.418963 1.412758 0.000000 6.251015 2.085684 4.006351 2.564100 1.106217 2.178923 2.162406 2.677426 4.922064 3.864290 4.919297 0.000000 5.997591 1.021138 2.447828 3.265769 2.174742 2.600143 3.120401 2.036418 3.795318 4.362425 4.629646 2.957100 0.000000 8.613826 3.417892 5.741756 4.962244 2.183899 1.103818 2.792754 4.631350 6.927073 6.312281 7.230259 2.534382 3.675765 0.000000 8.252211 2.739563 4.914190 4.894021 2.196519 1.107568 2.838705 4.113232 6.229313 6.219196 6.847500 3.105622 2.519460 1.783629 0.000000 7.839413 2.714722 4.757330 4.530323 2.197866 1.104636 3.526653 3.897342 5.970351 5.797866 6.470757 2.520869 2.742688 1.790225 1.795485 0.000000 6.154677 2.740251 4.208103 2.797808 2.187582 3.514568 1.103099 3.023113 4.983869 3.894172 4.906032 2.494287 3.502390 3.806004 3.839042 4.362165 0.000000 7.749328 3.454644 5.499575 4.121079 2.194462 2.827563 1.105800 4.235970 6.456571 5.358148 6.452299 2.501796 4.079149 2.606317 3.216281 3.828127 1.790448 0.000000 7.383898 2.799196 4.659759 4.065593 2.199235 2.817526 1.105843 3.689032 5.737110 5.280583 6.056791 3.091669 3.088437 3.135095 2.643811 3.843243 1.796549 1.793403 0.000000 2.650608 4.437596 2.097792 3.884919 5.807133 6.833793 6.418823 3.322624 1.095103 3.416723 2.185873 5.945752 4.473138 7.827153 6.979519 6.760489 5.974896 7.452000 6.592496 0.000000 2.799005 4.456029 3.881962 2.093456 4.838628 6.289544 5.072478 3.312327 3.428704 1.099562 2.195528 4.298084 5.316515 6.809917 6.949854 6.471255 4.259876 5.652804 5.851358 4.356695 0.000000 0.989693 5.980127 4.410606 3.934678 6.791695 8.178584 7.113510 4.618033 3.261001 2.580124 1.987690 6.419753 6.584886 8.877966 8.694569 8.230237 6.291779 7.862599 7.692787 3.619970 2.462745 0.000000 3.1604968 0.5347207 0.4875745 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3681 LenP2D= 12909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -511.933719908028 -512.012422685388 -0.078702777360 -512.132909566744 -0.120486881357 -512.139376356913 -0.006466790168 -512.144134881731 -0.004758524818 -512.144991840387 -0.000856958656 -512.145086728231 -0.000094887844 -512.145090784009 -0.000004055778 -512.145096721003 -0.000005936994 -512.145096642857 0.000000078146 -512.145096911784 -0.000000268927 -512.145096935766 -0.000000023982 -512.145096948727 -0.000000012962 -512.145096949832 -0.000000001105 -512.145096949907 -0.000000000074 -512.145096949917 -0.000000000010 -512.145096949931 -0.000000000014 -512.145096950 17 5.104708857584e+02 -2.403104035446e+03 7.762873523545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 498073600 MDV= 459470120 LenX= 459470120 LenY= 459452255 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33717004e-01 -6.51367748e-01 1.69419157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.037587260 0.007003399 -0.003163446 -0.005171768 0.010396346 0.004540698 0.005165074 0.009414910 -0.002499953 0.009612370 -0.007627920 0.002169413 0.008934358 -0.005834029 -0.000660897 0.003514333 0.005035294 0.003404443 0.003267759 -0.010462184 -0.005857697 -0.006627507 -0.004887191 0.000398336 0.002573086 0.032409485 -0.008077311 0.022530697 -0.016604727 0.005602880 0.013319744 -0.002433288 0.001136004 -0.007149588 -0.003095542 0.002251014 -0.000932777 0.006327719 -0.001058047 0.003835090 -0.003687755 0.000336427 0.003178273 0.003578656 -0.006410499 -0.000665373 0.003268757 0.005801651 -0.005799442 -0.002114803 0.000991652 0.005524661 -0.005135857 0.000699523 0.002624449 0.005028054 -0.004140953 -0.006902245 0.004032985 -0.001212892 -0.004415232 -0.010302345 0.002455449 -0.008828704 -0.014309966 0.003294206 0.037587260 0.008955435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.154695925443 -512.154720154151 -0.000024228709 -512.154718278038 0.000001876113 -512.154720392865 -0.000002114827 -512.154720449326 -0.000000056460 -512.154720454039 -0.000000004713 -512.154720454573 -0.000000000534 -512.154720454600 -0.000000000027 -512.154720454610 -0.000000000011 -512.154720454607 0.000000000003 -512.154720455 10 5.097684838707e+02 -2.384310272880e+03 7.673943713182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 498073600 MDV= 459470120 LenX= 459470120 LenY= 459452255 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= 8778 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 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 -18.801087 -14.012477 -14.001850 -14.000821 -9.994365 -9.971132 -9.949634 -9.945987 -9.938584 -9.891657 -9.878896 -0.977832 -0.917507 -0.839610 -0.814032 -0.720521 -0.683185 -0.621189 -0.609318 -0.585735 -0.536646 -0.511615 -0.497315 -0.464542 -0.419637 -0.410054 -0.398581 -0.389393 -0.374493 -0.362045 -0.343328 -0.336083 -0.331319 -0.328213 -0.305622 -0.297566 -0.280183 -0.257702 -0.247719 -0.195111 -0.175643 -0.072170 -0.026793 0.021096 0.077258 0.084112 0.094931 0.100967 0.117856 0.120994 0.131050 0.149942 0.153190 0.160271 0.165059 0.170518 0.184057 0.189311 0.195822 0.208362 0.218201 0.252074 0.256118 0.262524 0.276419 0.279376 0.282673 0.298450 0.307083 0.316081 0.326804 0.331831 0.336914 0.354372 0.366776 0.373764 0.382240 0.396156 0.408458 0.421042 0.428195 0.442938 0.463907 0.481739 0.527477 0.566015 0.569148 0.598294 0.613067 0.649816 0.650432 0.674803 0.679558 0.699179 0.714204 0.765433 0.775856 0.785389 0.824966 0.869617 0.889684 0.918611 0.931538 0.954941 0.993178 1.013422 1.032339 1.045212 1.065970 1.106675 1.126819 1.136067 1.152523 1.190067 1.215966 1.271919 1.325332 1.391784 1.457395 1.498379 1.704567 22.329569 22.433781 22.513191 22.564084 22.632003 22.640373 22.645482 31.481112 31.529611 31.545131 41.506074 29.117222 22.045415 22.046177 22.046078 15.957701 15.956620 15.954969 15.954869 15.960915 15.956533 15.956684 2.568629 1.849136 1.859343 2.093924 1.642139 1.783137 1.374247 1.594237 1.811013 1.445142 1.811695 1.355104 1.622840 1.312651 1.345931 1.243599 1.137057 1.374687 1.198602 1.087944 1.400027 2.155786 1.467052 1.266081 1.193605 1.445078 1.974841 1.739246 1.885187 1.893097 1.701637 1.897944 1.533406 1.250369 2.120545 1.257380 1.427854 1.295293 1.094663 1.737372 1.553713 1.033014 2.137550 1.365124 1.435750 1.091424 1.143561 1.137974 1.186914 1.316840 1.344983 1.438380 1.554272 1.431492 1.295020 1.449780 2.124871 1.492393 1.385327 1.378146 1.388744 1.727432 2.287697 2.102445 1.994601 1.810962 1.951689 1.830529 2.672324 1.971688 2.224741 2.418903 2.191944 3.423101 3.483766 2.346117 2.216464 2.011132 2.135430 1.870969 2.402513 2.458410 2.181699 2.329714 2.697182 2.779498 2.585000 2.634865 2.985328 2.958789 2.681168 2.819900 3.033720 2.663085 2.877117 2.690175 2.606008 2.571721 2.661382 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5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 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 1 O 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 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 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 1.13231 0.85945 0.94900 0.89730 1.03875 1.10030 1.31378 0.31466 0.30483 0.51777 1.15910 0.83120 0.82032 0.71569 0.94894 0.99301 1.18184 0.08126 0.16310 0.45309 1.15975 0.83036 0.88704 0.73363 0.94375 1.10039 0.88418 -0.04374 0.27351 0.29615 1.15972 0.83037 0.88564 0.72638 1.02316 1.02241 0.89048 0.10060 0.12309 0.29764 1.17438 0.81422 0.73610 0.53044 0.81522 0.84927 0.91530 0.01962 0.04923 0.11621 1.17424 0.81431 0.72395 0.70360 0.88571 0.90592 0.91835 0.16502 0.21248 0.21367 1.17426 0.81432 0.72715 0.68117 0.92735 0.90084 0.87648 0.23553 0.18391 0.15370 1.17438 0.81442 0.78166 0.24091 0.87227 0.86620 0.81082 -0.02366 0.21320 0.20245 1.17440 0.81415 0.76794 0.49963 0.89294 0.93006 0.76740 0.11092 0.16942 0.21250 1.17436 0.81419 0.76157 0.48213 0.87208 0.93878 0.79156 0.14085 0.17103 0.23660 1.17436 0.81422 0.76875 0.28375 0.76438 0.94226 0.85395 -0.00641 -0.06903 0.20488 0.51356 0.24977 0.49162 0.19231 0.50963 0.26791 0.50963 0.28562 0.50980 0.25787 0.50910 0.24002 0.51025 0.28381 0.50974 0.28917 0.51177 0.22967 0.51400 0.25267 0.48388 0.15974 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 O N N N C C C C C C C H H H H H H H H H H H -0.428145 -0.347574 -0.065031 -0.059483 -0.019996 -0.717269 -0.674707 0.047354 -0.339353 -0.383160 0.268890 0.236670 0.316076 0.222465 0.204745 0.232335 0.250886 0.205939 0.201090 0.258557 0.233334 0.356377 0.00000 3.17605776e-01 -6.32786660e-01 1.81277416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8073 -1.6084 0.4608 1.8577 -56.8426 -63.5608 -67.5142 9.1282 -1.8154 -1.2750 5.7966 -0.9216 -4.8750 9.1282 -1.8154 -1.2750 -12.2003 -2.6878 2.5598 -25.3202 -24.2898 9.4163 -7.8424 2.1469 2.5643 3.7398 -2421.1005 -408.6603 -176.4966 112.5034 -13.2291 34.5778 -10.0470 12.0690 -3.2228 -382.8481 -441.0993 -100.2741 -34.2526 -3.7429 6.3544 0 -512.1547205 3.47E-9 1.011E-4 4.3096445,-0.6851876,-3.6244569,6.7865822,-1.3496864,-0.9479521 C01 [X(C7H11N3O1)] 0.3176058 -0.6327867 0.1812774 @ 0.000331980 -0.000055941 0.000014573 -0.000014783 -0.000025258 0.000063584 -0.000009222 0.000088354 -0.000097128 0.000080911 0.000025805 -0.000084633 -0.000121152 0.000036846 -0.000149361 0.000045434 -0.000049610 0.000005683 0.000045399 0.000044340 0.000150842 0.000052286 -0.000088339 0.000268222 0.000044210 0.000045672 -0.000038224 0.000108158 -0.000107983 0.000002925 -0.000558765 0.000025585 -0.000011864 -0.000005654 0.000000875 0.000018349 0.000030869 -0.000016856 -0.000085227 0.000013719 -0.000013091 0.000001231 0.000016978 0.000049363 -0.000025842 -0.000015192 0.000052902 0.000033287 -0.000037775 -0.000038645 -0.000027502 0.000024874 -0.000025559 -0.000013390 0.000009702 0.000024161 -0.000051842 -0.000001593 0.000030829 -0.000005666 -0.000014010 -0.000036639 0.000030173 -0.000026374 0.000033190 0.000001810 142.0944 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000173520 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7622.inp" -scrdir="/scratch/" chk=000173520-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 000173520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 2 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 (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| 0.000562 0.000101 0.017981 0.006576 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.727679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.9926757862 132 308 132 41 41 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 22 22 22 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 0 142.0944 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513007 0.000000 3.682450 2.342468 0.000000 3.743035 2.366691 2.453578 0.000000 6.497631 1.477333 3.743786 2.869701 0.000000 7.823282 2.455476 4.748049 4.308084 1.541658 0.000000 6.902728 2.500903 4.463366 3.349935 1.548466 2.562302 0.000000 4.139205 1.374970 1.385672 1.377086 2.523597 3.747759 3.266490 0.000000 2.423882 3.567614 1.354072 2.789938 4.852925 5.984369 5.456181 2.331952 0.000000 2.500507 3.586639 2.782929 1.362359 4.231394 5.652388 4.611842 2.327364 2.412600 0.000000 1.406473 4.108835 2.428920 2.434092 5.107492 6.424527 5.573905 2.734290 1.418963 1.412758 0.000000 6.251016 2.085685 4.006351 2.564100 1.106217 2.178923 2.162406 2.677427 4.922064 3.864290 4.919297 0.000000 5.997591 1.021139 2.447827 3.265769 2.174742 2.600144 3.120401 2.036418 3.795319 4.362426 4.629646 2.957101 0.000000 8.613827 3.417892 5.741756 4.962244 2.183899 1.103818 2.792754 4.631350 6.927074 6.312281 7.230259 2.534383 3.675765 0.000000 8.252211 2.739562 4.914189 4.894020 2.196518 1.107568 2.838704 4.113232 6.229312 6.219196 6.847499 3.105622 2.519459 1.783628 0.000000 7.839413 2.714722 4.757330 4.530323 2.197866 1.104636 3.526653 3.897342 5.970351 5.797866 6.470757 2.520869 2.742688 1.790225 1.795484 0.000000 6.154677 2.740251 4.208102 2.797808 2.187582 3.514568 1.103099 3.023113 4.983869 3.894172 4.906032 2.494288 3.502390 3.806004 3.839042 4.362165 0.000000 7.749329 3.454644 5.499575 4.121079 2.194462 2.827562 1.105800 4.235970 6.456571 5.358149 6.452299 2.501796 4.079149 2.606317 3.216281 3.828127 1.790449 0.000000 7.383898 2.799196 4.659759 4.065593 2.199234 2.817526 1.105842 3.689032 5.737110 5.280583 6.056791 3.091669 3.088437 3.135095 2.643811 3.843243 1.796548 1.793402 0.000000 2.650608 4.437596 2.097793 3.884919 5.807133 6.833793 6.418823 3.322625 1.095102 3.416723 2.185872 5.945752 4.473139 7.827154 6.979519 6.760489 5.974895 7.452000 6.592496 0.000000 2.799005 4.456030 3.881962 2.093457 4.838628 6.289544 5.072478 3.312327 3.428705 1.099562 2.195528 4.298084 5.316516 6.809917 6.949854 6.471256 4.259877 5.652805 5.851358 4.356695 0.000000 0.989692 5.980127 4.410606 3.934679 6.791696 8.178584 7.113511 4.618033 3.261001 2.580123 1.987691 6.419754 6.584887 8.877966 8.694569 8.230237 6.291779 7.862600 7.692787 3.619970 2.462746 0.000000 C7H11N3O 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 0 142.0944 AuxInfo=1/0/N:6,7,9,10,5,11,8,3,4,2,1/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,6.3,7.3,8.2,9.2/rA:22ONN2N2CCCC3C3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s3;s4;s1s9s10;s5;s2;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1604966 0.5347207 0.4875745 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= 3916 NPrTT= 19965 LenC2= 3681 LenP2D= 12909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -511.955189918556 -512.028893557790 -0.073703639234 -512.139646560602 -0.110753002811 -512.147354954770 -0.007708394168 -512.153362582650 -0.006007627880 -512.154584301970 -0.001221719320 -512.154727314907 -0.000143012937 -512.154731880489 -0.000004565582 -512.154733102367 -0.000001221878 -512.154721444965 0.000011657402 -512.154721572315 -0.000000127350 -512.154721528373 0.000000043942 -512.154721601867 -0.000000073494 -512.154721604642 -0.000000002775 -512.154721604786 -0.000000000144 -512.154721604829 -0.000000000043 -512.154721604819 0.000000000009 -512.154721605 17 5.097684809765e+02 -2.384310199466e+03 7.673943210980e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 3.04D+02 1.39D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 1.08D+02 2.17D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 4.14D-01 9.98D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.54D-04 1.64D-03. 41 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 3.00D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 2.40D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 4.42D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.591 -4.299 94.735 -0.057 7.531 60.790 273.700 -9.511 199.125 1.295 30.568 96.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.800S 2017-09-23T16:54:10.000+02:00 -18.80109 -14.01248 -14.00185 -14.00082 -9.99437 -9.97113 -9.94963 -9.94599 -9.93858 -9.89166 -9.87889 -0.97783 -0.91751 -0.83961 -0.81403 -0.72052 -0.68319 -0.62119 -0.60932 -0.58574 -0.53665 -0.51162 -0.49732 -0.46454 -0.41964 -0.41005 -0.39858 -0.38939 -0.37449 -0.36204 -0.34333 -0.33608 -0.33132 -0.32821 -0.30562 -0.29757 -0.28018 -0.25770 -0.24772 -0.19511 -0.17564 -0.07217 -0.02679 0.02110 0.07726 0.08411 0.09493 0.10097 0.11786 0.12099 0.13105 0.14994 0.15319 0.16027 0.16506 0.17052 0.18406 0.18931 0.19582 0.20836 0.21820 0.25207 0.25611 0.26252 0.27642 0.27938 0.28267 0.29845 0.30709 0.31608 0.32681 0.33183 0.33692 0.35437 0.36678 0.37376 0.38224 0.39616 0.40846 0.42104 0.42820 0.44294 0.46390 0.48174 0.52747 0.56601 0.56914 0.59829 0.61308 0.64981 0.65043 0.67480 0.67955 0.69918 0.71420 0.76543 0.77585 0.78539 0.82496 0.86962 0.88968 0.91861 0.93154 0.95494 0.99318 1.01342 1.03234 1.04521 1.06597 1.10667 1.12682 1.13607 1.15252 1.19007 1.21597 1.27192 1.32533 1.39177 1.45740 1.49837 1.70457 22.32957 22.43378 22.51319 22.56408 22.63200 22.64038 22.64548 31.48111 31.52961 31.54513 41.50607 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 O N N N C C C C C C C H H H H H H H H H H H -0.428148 -0.347603 -0.065023 -0.059471 -0.019936 -0.717286 -0.674711 0.047344 -0.339360 -0.383188 0.268920 0.236656 0.316075 0.222467 0.204748 0.232336 0.250878 0.205936 0.201088 0.258557 0.233345 0.356375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.071773 -0.031527 -0.065023 -0.059471 0.216720 -0.057735 -0.016808 0.047344 -0.080803 -0.149844 0.268920 0.00000 -3.11016608e-01 -6.31101056e-01 -1.97705616e-01 1.54591178e+02 -4.29889485e+00 9.47345485e+01 -5.70792674e-02 7.53078078e+00 6.07899774e+01 -9.2482 -6.2203 -0.0006 0.0002 0.0006 8.9406 46.3640 67.2308 118.8791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2527 67.1972 118.8744 131.6769 213.5696 247.6929 282.4899 302.2581 326.2485 351.5692 385.4412 412.9255 424.4269 470.0605 502.8302 528.8584 565.1303 633.4321 759.1675 779.7392 822.5316 859.9810 886.3293 917.6094 921.9149 944.2712 983.2948 991.3611 1108.9978 1136.2148 1150.8302 1185.0778 1205.7386 1256.0090 1280.1665 1306.9725 1347.3829 1355.7237 1370.4832 1372.1851 1391.7568 1441.2994 1461.6509 1468.3224 1478.9131 1487.1369 1512.5413 1534.1816 1592.1993 2975.5275 2980.1500 3014.2204 3069.0244 3079.2870 3092.4762 3093.0660 3096.7808 3150.0495 3563.2542 3573.9841 3.1336 4.5734 4.2383 4.3439 1.0263 1.1105 3.1308 1.1362 3.3671 5.8986 3.2508 4.2612 3.1855 2.8751 1.3532 1.8799 6.3016 8.6638 8.6555 9.8977 3.1858 3.2426 1.5219 1.2192 1.4138 1.4252 2.2081 3.4559 2.1930 1.9805 1.7323 2.1186 2.4998 1.9358 3.0175 1.5328 1.2945 2.2987 1.5206 1.2272 1.2392 1.8512 1.0663 1.0468 1.0825 1.0548 6.5442 3.8280 6.5523 1.0372 1.0363 1.0844 1.0987 1.0991 1.0997 1.0919 1.0998 1.0931 1.0767 1.0663 0.0039 0.0122 0.0353 0.0444 0.0276 0.0401 0.1472 0.0612 0.2112 0.4296 0.2846 0.4281 0.3381 0.3743 0.2016 0.3098 1.1858 2.0481 2.9391 3.5455 1.2699 1.4129 0.7044 0.6049 0.7080 0.7487 1.2579 2.0011 1.5891 1.5064 1.3517 1.7531 2.1412 1.7992 2.9136 1.5427 1.3847 2.4893 1.6827 1.3614 1.4143 2.2657 1.3423 1.3298 1.3950 1.3744 8.8211 5.3085 9.7868 5.4107 5.4228 5.8048 6.0969 6.1401 6.1964 6.1549 6.2140 6.3909 8.0548 8.0249 0.3813 1.4367 0.7643 0.4450 0.1043 0.1255 5.0025 157.2544 6.3853 4.4212 6.3642 2.1886 5.2573 15.8887 66.9745 36.3956 5.3274 3.1551 35.1011 13.9207 3.0828 0.7231 19.8684 4.5244 8.5260 1.4966 1.3745 1.0298 138.7800 88.7046 72.1732 22.6012 57.3084 13.9337 49.7312 4.6812 24.2297 49.8585 2.1247 25.1109 24.5907 31.3694 17.7866 4.3541 31.3572 19.8110 299.7363 329.1260 149.5986 25.8844 36.4350 4.3441 10.2383 67.6173 31.3174 41.9189 29.9891 16.4253 59.5930 30.2723 8 7 7 7 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