Gaussian 09 GINC-KIMIK2124 CBGUSER 000033521 EM64L-G09RevD.01 2-May-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 138.1057 0 1 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21655.inp" -scrdir="/scratch/" chk=000033521.chk nprocshared=8 mem=31GB #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 000033521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 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 12.0000000 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 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 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 4 5 6 6 7 9 11 12 13 14 15 16 17 18 8 9 10 19 20 11 21 22 1.456 1.4562 1.3833 1.2963 1.4053 1.3519 1.352 1.0945 1.0951 1.0951 1.0949 1.0952 1.0946 1.1063 1.3858 1.3809 1.3906 1.0863 1.0854 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 9 1 1 1 12 12 13 1 1 1 15 15 16 1 1 2 2 2 8 7 7 10 3 3 7 8 8 11 3 3 10 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 12 13 14 13 14 14 15 16 17 16 17 17 2 18 18 8 9 9 10 19 19 7 20 20 11 21 21 10 22 22 116.6925 121.0565 121.2099 116.0085 116.3664 110.064 110.9361 111.5082 108.6376 108.3733 107.2134 111.3053 111.1257 110.015 107.2291 108.5601 108.5001 128.1708 111.3248 120.4966 120.706 120.7487 118.5453 119.4162 120.8868 119.697 123.7283 114.7925 121.4791 117.9105 121.0076 121.0819 124.0332 115.177 120.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 6 6 11 11 9 9 2 2 9 9 2 2 8 8 7 7 19 19 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 9 9 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 13 14 12 13 14 15 16 17 15 16 17 2 18 2 18 1 18 8 9 7 20 10 22 10 19 10 19 3 20 3 20 11 21 11 21 3 22 3 22 -89.446 150.2882 30.86 79.0201 -41.2457 -160.6739 -37.4996 -156.9397 82.8761 154.0532 34.6131 -85.571 0.1004 -178.8707 168.0444 -10.9267 179.9905 -1.1218 90.006 -90.0042 -0.0125 -179.9533 -0.0009 -179.9953 179.9804 0.0214 -0.0096 -179.9686 -179.9721 -0.0351 0.0179 179.9549 -0.0026 -179.9922 179.9569 -0.0327 0.0082 -179.9977 179.9978 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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= 3659 LenP2D= 12800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.55D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00134 0.00898 0.01157 0.01907 0.02215 0.02238 0.02248 0.02264 0.02325 0.02337 0.02554 0.02637 0.03022 0.04661 0.07246 0.07391 0.07464 0.07580 0.14562 0.15160 0.15913 0.15997 0.16022 0.16059 0.16071 0.16109 0.16336 0.16502 0.17005 0.19369 0.22177 0.22706 0.23517 0.23834 0.25823 0.25933 0.27337 0.32916 0.34208 0.34246 0.34259 0.34325 0.34447 0.34598 0.35260 0.35386 0.35471 0.35607 0.37753 0.38390 0.42575 0.44732 0.46716 0.48474 0.49394 0.50199 0.54370 0.55508 0.71394 RFO step: Lambda=-6.32153119D-08. 1 2 3 0.00119903 0.00000197 0.00000000 0.00000176 0.00000018 0.00000018 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 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 2.77696 2.77095 2.60480 2.48577 2.66003 2.57262 2.58193 2.09309 2.07997 2.09209 2.09264 2.08451 2.09454 2.09234 2.69094 2.70561 2.66217 2.06853 2.07583 2.67595 2.06971 2.07047 2.05218 2.11077 2.11896 2.11350 2.05560 1.93294 1.88545 1.92980 1.90691 1.89491 1.91375 1.93301 1.92172 1.94058 1.89023 1.88701 1.88984 2.14296 1.98233 2.15760 2.08242 2.16020 2.03938 2.08489 2.07318 2.12511 2.16501 2.02443 2.09309 2.08043 2.10769 2.09506 2.14009 2.02664 2.11640 -1.04326 -3.13098 1.05799 2.04499 -0.04273 -2.13695 -1.02535 -3.11552 1.07313 2.16986 0.07969 -2.01485 -0.04019 3.12700 3.04599 -0.07000 3.00722 -0.16255 2.54068 -0.65491 0.01590 -3.08662 0.02045 -3.13277 3.12740 -0.01922 0.03611 -3.11051 -3.13282 -0.03175 -0.04400 3.05707 -0.00370 3.13633 -3.14011 -0.00008 -0.02646 3.12735 3.11668 -0.01269 0.00002 0.00002 -0.00002 0.00010 0.00002 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00006 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00017 0.00015 0.00006 -0.00006 0.00002 -0.00004 -0.00001 0.00007 -0.00001 -0.00002 -0.00007 0.00009 -0.00009 -0.00007 0.00001 -0.00001 0.00007 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00023 -0.00003 -0.00002 -0.00007 -0.00003 -0.00003 0.00001 0.00013 0.00020 -0.00007 -0.00019 0.00006 0.00000 0.00001 -0.00005 0.00010 -0.00005 -0.00008 0.00005 0.00002 -0.00002 -0.00014 0.00016 0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00163 -0.00153 -0.00164 0.00010 0.00019 0.00008 -0.00191 -0.00207 -0.00191 -0.00364 -0.00380 -0.00364 -0.00042 -0.00044 0.00137 0.00135 0.00043 0.00045 -0.00089 -0.00102 0.00005 -0.00005 0.00005 -0.00004 -0.00005 -0.00001 0.00008 0.00011 0.00002 0.00012 -0.00012 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00009 0.00001 -0.00012 -0.00002 0.00001 0.00006 -0.00009 0.00001 0.00000 0.00005 -0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00011 -0.00009 0.00000 -0.00022 0.00003 -0.00006 0.00000 0.00001 0.00011 0.00000 -0.00006 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 0.00008 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00005 0.00000 -0.00001 0.00010 -0.00009 0.00000 0.00010 -0.00011 0.00077 0.00067 0.00073 0.00118 0.00108 0.00114 -0.00028 -0.00026 -0.00028 -0.00069 -0.00067 -0.00069 -0.00038 -0.00001 0.00005 0.00042 0.00038 -0.00003 0.00027 0.00021 -0.00007 0.00003 0.00009 -0.00008 -0.00011 -0.00007 -0.00005 -0.00001 0.00011 0.00000 0.00005 -0.00006 0.00007 -0.00002 0.00003 -0.00006 -0.00010 0.00009 -0.00001 0.00018 0.00004 0.00003 -0.00007 0.00018 0.00015 0.00011 -0.00013 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00005 -0.00005 0.00012 -0.00014 -0.00011 0.00000 -0.00001 0.00012 0.00000 0.00001 0.00013 -0.00009 0.00007 -0.00045 0.00000 -0.00008 -0.00007 -0.00001 0.00008 0.00001 0.00008 0.00021 -0.00004 -0.00016 0.00002 -0.00003 -0.00001 -0.00010 0.00018 -0.00009 -0.00008 0.00001 0.00006 -0.00003 -0.00017 0.00020 -0.00004 0.00000 0.00004 -0.00003 0.00013 -0.00010 0.00004 0.00008 -0.00012 -0.00086 -0.00087 -0.00091 0.00127 0.00126 0.00122 -0.00219 -0.00233 -0.00219 -0.00433 -0.00447 -0.00433 -0.00079 -0.00045 0.00142 0.00177 0.00080 0.00043 -0.00062 -0.00081 -0.00002 -0.00002 0.00015 -0.00012 -0.00015 -0.00008 0.00003 0.00010 0.00013 0.00013 -0.00007 -0.00007 0.00009 0.00003 0.00001 -0.00004 -0.00018 0.00010 -0.00013 0.00016 2.77700 2.77098 2.60473 2.48595 2.66018 2.57273 2.58180 2.09308 2.07997 2.09208 2.09270 2.08448 2.09450 2.09230 2.69107 2.70546 2.66206 2.06853 2.07583 2.67607 2.06971 2.07048 2.05231 2.11068 2.11903 2.11306 2.05560 1.93286 1.88538 1.92979 1.90699 1.89492 1.91383 1.93322 1.92168 1.94042 1.89025 1.88698 1.88983 2.14286 1.98251 2.15751 2.08234 2.16021 2.03944 2.08486 2.07301 2.12531 2.16497 2.02443 2.09313 2.08040 2.10781 2.09497 2.14013 2.02671 2.11628 -1.04412 -3.13185 1.05708 2.04626 -0.04147 -2.13573 -1.02754 -3.11785 1.07094 2.16553 0.07522 -2.01918 -0.04099 3.12655 3.04742 -0.06823 3.00803 -0.16212 2.54006 -0.65572 0.01588 -3.08664 0.02060 -3.13290 3.12725 -0.01930 0.03614 -3.11040 -3.13269 -0.03162 -0.04407 3.05700 -0.00361 3.13637 -3.14010 -0.00012 -0.02664 3.12745 3.11656 -0.01254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.005448 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043490e-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 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 4 5 6 6 7 9 11 12 13 14 15 16 17 18 8 9 10 19 20 11 21 22 1.4695 1.4663 1.3784 1.3154 1.4076 1.3614 1.3663 1.1076 1.1007 1.1071 1.1074 1.1031 1.1084 1.1072 1.424 1.4317 1.4088 1.0946 1.0985 1.4161 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 5 6 9 1 1 1 12 12 13 1 1 1 15 15 16 1 1 2 2 2 8 7 7 10 3 3 7 8 8 11 3 3 10 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 12 13 14 13 14 14 15 16 17 16 17 17 2 18 18 8 9 9 10 19 19 7 20 20 11 21 21 10 22 22 117.5813 120.9383 121.4077 121.0948 117.7771 110.7494 108.0282 110.5695 109.2578 108.5703 109.6499 110.7532 110.1064 111.1872 108.3024 108.1176 108.2797 122.7824 113.579 123.6212 119.3137 123.7705 116.848 119.4554 118.7844 121.7596 124.0459 115.9911 119.9254 119.2001 120.7615 120.0384 122.6182 116.1177 121.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 6 6 11 11 9 9 2 2 9 9 2 2 8 8 7 7 19 19 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 9 9 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 13 14 12 13 14 15 16 17 15 16 17 2 18 2 18 1 18 8 9 7 20 10 22 10 19 10 19 3 20 3 20 11 21 11 21 3 22 3 -59.7742 -179.3917 60.6182 117.1691 -2.4484 -122.4385 -58.7481 -178.5059 61.4859 124.3237 4.566 -115.4422 -2.3028 179.164 174.5226 -4.0106 172.3012 -9.3132 145.5703 -37.5237 0.9108 -176.8504 1.1716 -179.4947 179.1866 -1.1014 2.0692 -178.2189 -179.4972 -1.8191 -2.5209 175.1572 -0.2119 179.6987 -179.915 -0.0044 -1.5158 179.184 178.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1057 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410493 0.000000 5.715683 3.682491 0.000000 1.456027 2.944454 6.514158 0.000000 1.456239 3.702887 6.674578 2.479022 0.000000 1.383324 1.296316 4.379244 2.472194 2.474245 0.000000 3.630905 1.405265 2.409854 4.341093 4.736684 2.291904 0.000000 4.451027 2.425672 2.795236 5.184535 5.397268 3.157010 1.385764 0.000000 4.448183 2.421933 1.351879 5.182689 5.507345 3.153832 1.380858 2.378213 0.000000 5.734713 3.690205 2.417545 6.536528 6.600028 4.391115 2.397261 1.390556 2.728583 0.000000 6.218324 4.124664 1.352026 7.053298 7.111843 4.835669 2.719785 2.378457 2.297611 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112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 1.15911 0.83127 0.81892 0.64676 0.95236 1.18162 0.96597 0.05780 0.39773 0.06191 1.15952 0.83063 0.85748 0.77688 0.92479 0.96340 1.09917 -0.06989 0.30805 0.27104 1.15978 0.83032 0.89520 0.72328 0.98086 1.09764 0.84484 -0.00052 0.17549 0.27735 1.17421 0.81441 0.73568 0.68599 0.91930 0.96107 0.82852 0.17960 0.22684 0.10247 1.17423 0.81439 0.73652 0.68105 0.90481 0.94559 0.85462 0.16964 0.19797 0.13274 1.17442 0.81441 0.77405 0.40585 0.85166 0.78747 0.93719 -0.00673 0.21051 0.24251 1.17432 0.81394 0.76779 0.33384 0.87032 0.95286 0.79601 -0.11357 -0.11914 0.18646 1.17435 0.81406 0.75759 0.48963 0.92405 0.93309 0.78253 0.06033 0.17106 0.22332 1.17434 0.81404 0.76273 0.50780 0.87428 0.96040 0.78900 0.17565 0.20722 0.22164 1.17436 0.81413 0.75794 0.48063 0.91955 0.94255 0.77722 0.00217 0.09415 0.21364 1.17436 0.81421 0.76560 0.47991 0.94589 0.87914 0.79044 0.15763 0.12734 0.22350 0.51508 0.24673 0.51064 0.22382 0.51530 0.27067 0.51479 0.25546 0.51455 0.24863 0.51665 0.24894 0.51586 0.27636 0.51752 0.22404 0.51988 0.21814 0.51870 0.24704 0.52244 0.23474 4.8297 2.6940 1.3513 5.6929 -53.8639 -65.3973 -66.8037 -7.1571 3.2022 1.0845 8.1577 -3.3757 -4.7821 -7.1571 3.2022 1.0845 39.8955 6.8066 2.0750 -2.5632 25.5424 2.1492 4.8063 -0.7836 -6.3036 -0.9541 -2370.0125 -306.9366 -264.6887 -93.5938 2.4597 -25.7068 -3.7309 8.4326 -2.1491 -523.7209 -479.6912 -102.6691 18.3515 5.1077 1.3457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365118 0.000000 5.647720 3.760338 0.000000 1.469507 2.850715 6.476459 0.000000 1.466322 3.700587 6.564014 2.510955 0.000000 1.378402 1.315412 4.311535 2.478345 2.481264 0.000000 3.652593 1.407628 2.466922 4.249667 4.850598 2.371555 0.000000 4.775683 2.443740 2.841088 5.139338 6.036098 3.587361 1.423986 0.000000 4.295774 2.504369 1.361372 5.137635 5.255529 2.978183 1.431745 2.432932 0.000000 6.043749 3.727614 2.440857 6.502510 7.230300 4.768133 2.446482 1.408759 2.764184 0.000000 6.371419 4.207370 1.366300 7.040700 7.417275 5.021823 2.799840 2.436441 2.335336 1.416051 0.000000 2.130622 3.571839 7.293899 1.107615 2.804008 3.193242 4.969377 5.702536 5.974502 7.099993 7.760408 0.000000 2.090954 2.343379 5.982710 1.100675 3.420600 2.522904 3.666098 4.377385 4.708002 5.746540 6.399240 1.800688 0.000000 2.127972 3.646586 7.047519 1.107086 2.807132 3.221326 4.984072 5.955122 5.708176 7.274834 7.714297 1.798187 1.804618 0.000000 2.127705 4.388401 7.155619 2.795781 1.107376 3.235934 5.547522 6.796476 5.842161 7.981320 8.097796 3.178882 3.778847 2.637528 0.000000 2.116347 3.883208 6.172212 3.441976 1.103074 2.569198 4.789611 6.032748 4.953159 7.091362 7.110831 3.802722 4.205745 3.790762 1.791716 0.000000 2.133870 4.312913 7.364892 2.822787 1.108384 3.190625 5.511817 6.556138 6.072435 7.796977 8.110471 2.663487 3.793855 3.224011 1.793924 1.792277 0.000000 2.084928 2.137550 4.058827 3.437468 2.597451 1.107220 2.676014 3.948334 2.829903 4.917458 4.922974 4.077462 3.616941 4.089200 3.391246 2.197480 3.346557 0.000000 4.842499 2.653873 3.935561 4.954535 6.163717 3.854567 2.174172 1.094619 3.427813 2.192289 3.443073 5.354464 4.110533 5.836544 6.952447 6.315118 6.539652 4.410864 0.000000 3.985801 2.771003 2.090623 4.966014 4.750315 2.810307 2.196762 3.436617 1.098484 3.860857 3.311770 5.879511 4.725804 5.385747 5.202057 4.365055 5.680253 2.481056 4.348037 0.000000 6.947127 4.621905 3.420411 7.295647 8.164528 5.718870 3.446959 2.182309 3.858715 1.095243 2.181164 7.809464 6.475578 8.101189 8.945943 8.064713 8.658989 5.917532 2.545118 4.954652 0.000000 7.444279 5.302415 2.094090 8.133750 8.449312 6.087078 3.894863 3.439725 3.309691 2.194513 1.095648 8.855216 7.486079 8.792322 9.121836 8.084527 9.149104 5.916353 4.368663 4.178623 2.532930 0.000000 3.2915294 0.4886956 0.4423241 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= 131 131 131 131 131 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 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 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 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= 3638 LenP2D= 12728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.67D-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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.873566099611 -474.899467841216 -0.025901741605 -474.964037813188 -0.064569971972 -474.754873358361 0.209164454827 -475.011563180637 -0.256689822276 -475.026993807023 -0.015430626387 -475.028037574791 -0.001043767768 -475.028069498722 -0.000031923930 -475.028072721718 -0.000003222996 -475.028006835402 0.000065886316 -475.028006643445 0.000000191957 -475.028006999076 -0.000000355631 -475.028007014019 -0.000000014943 -475.028007041921 -0.000000027902 -475.028007042469 -0.000000000548 -475.028007042548 -0.000000000079 -475.028007042555 -0.000000000007 -475.028007043 17 4.733267368771e+02 -2.233815036090e+03 7.211050489675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 4160749568 MDV= 4122145824 LenX= 4122145824 LenY= 4122127959 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. 1.90013725e+00 1.05990048e+00 5.31642933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006411869 -0.012965405 -0.006574028 0.009570205 -0.002988118 -0.015792478 -0.003926160 -0.006947541 0.002277757 -0.002144159 -0.001382413 -0.007010040 -0.004881970 0.002439210 0.004561272 0.017547299 0.006058112 0.024469714 0.023852763 0.001748518 -0.011575149 -0.002119109 0.026410376 -0.004420324 -0.013428402 -0.029344252 0.008176445 -0.000895583 0.011842804 -0.002474374 -0.022523499 -0.009011779 0.007443299 0.001224196 0.005942217 -0.008609624 -0.005751297 -0.001368937 -0.002714841 0.004811543 -0.000828002 0.004522310 0.003931232 -0.003637831 -0.002086500 -0.003882967 -0.000407598 0.004851113 0.004846210 0.009806578 0.002909472 0.000544508 0.000398490 0.003223966 0.005446900 0.003243104 -0.002438383 0.006365618 -0.005293868 -0.001243248 -0.004204927 0.005662250 0.000386683 -0.007970531 0.000624086 0.002116956 0.029344252 0.009285520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.043487957569 -475.043504033038 -0.000016075469 -475.043503997600 0.000000035438 -475.043504074773 -0.000000077173 -475.043504098125 -0.000000023352 -475.043504100574 -0.000000002449 -475.043504100644 -0.000000000070 -475.043504100656 -0.000000000012 -475.043504100657 -0.000000000001 -475.043504101 9 4.727174636252e+02 -2.219366725638e+03 7.143094305834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 4160749568 MDV= 4122145824 LenX= 4122145824 LenY= 4122127959 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.044326 -13.987034 -13.982552 -9.975413 -9.946182 -9.938818 -9.929130 -9.921063 -9.919201 -9.905919 -9.905417 -0.897569 -0.853646 -0.825454 -0.715545 -0.682139 -0.670888 -0.637873 -0.566357 -0.553189 -0.515015 -0.480823 -0.460946 -0.443790 -0.431888 -0.418409 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0.00469 -0.08152 -0.04808 0.00046 0.05314 -0.04592 -0.01061 -0.01819 -0.10193 -0.05639 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 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 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 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 1.15915 0.83124 0.82174 0.65481 0.95470 1.18052 0.95111 0.05872 0.41123 0.05359 1.15954 0.83059 0.86269 0.73129 0.92461 0.95759 1.09975 -0.01101 0.31574 0.27142 1.15979 0.83033 0.89286 0.73542 0.95365 1.01588 0.94371 -0.06202 0.24836 0.28553 1.17424 0.81441 0.73292 0.70496 0.95749 0.94143 0.79396 0.20580 0.19977 0.10274 1.17426 0.81441 0.73548 0.68840 0.88095 0.95223 0.85409 0.13993 0.21629 0.13288 1.17443 0.81438 0.77610 0.39548 0.84790 0.77611 0.94139 -0.00351 0.20010 0.22334 1.17441 0.81410 0.76842 0.35648 0.85796 0.88319 0.83378 -0.05314 0.01644 0.09569 1.17441 0.81410 0.75790 0.52331 0.91777 0.86096 0.82692 0.01636 0.20538 0.21255 1.17439 0.81412 0.76060 0.51033 0.87974 0.88978 0.82343 0.16600 0.20741 0.22670 1.17441 0.81417 0.75785 0.50092 0.92491 0.85979 0.82517 0.02295 0.13084 0.15254 1.17441 0.81425 0.76456 0.50107 0.93311 0.83305 0.82002 0.14500 0.16770 0.19909 0.51028 0.26633 0.50267 0.20577 0.51041 0.26534 0.51035 0.25803 0.51139 0.26184 0.50992 0.25854 0.51357 0.26382 0.51299 0.23403 0.51648 0.24090 0.51430 0.25981 0.51676 0.24630 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 N N N C C C C C C C C H H H H H H H H H H H -0.076802 -0.142218 -0.003496 -0.627720 -0.588917 -0.145723 0.252684 -0.309681 -0.452490 -0.163560 -0.352247 0.223395 0.291561 0.224248 0.231621 0.226772 0.231541 0.222610 0.252978 0.242616 0.225883 0.236943 0.00000 1.92171696e+00 5.36804747e-01 8.02262687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8845 1.3644 0.2039 5.0756 -50.5367 -67.6951 -65.4329 -6.7956 7.4212 -0.6901 10.6848 -6.4735 -4.2113 -6.7956 7.4212 -0.6901 23.7253 -12.4800 -15.2599 -1.2075 13.5853 -11.7622 9.3799 -1.5823 -12.2047 -1.9107 -2442.1459 -245.8898 -344.4848 -45.7369 21.4230 -4.8433 65.6566 -8.5232 70.4709 -516.2565 -519.7878 -96.7551 24.5181 8.9301 -10.8970 0 -475.0435041 4.208E-9 4.046E-5 7.9439225,-4.8128962,-3.1310263,-5.0523863,5.5174916,-0.5130521 C01 [X(C8H11N3)] 1.921717 0.5368047 0.0802263 @ -0.000013212 0.000031649 0.000002246 -0.000026874 0.000026685 -0.000129572 -0.000075676 0.000041562 -0.000026134 -0.000008365 -0.000015194 -0.000056495 0.000006255 -0.000005157 0.000027854 0.000079895 -0.000054080 0.000101252 0.000000059 -0.000052123 0.000086862 -0.000108402 0.000041346 -0.000020237 0.000046116 0.000016198 -0.000021736 0.000078611 0.000037033 -0.000057347 0.000038144 -0.000080310 0.000091378 -0.000001001 -0.000002866 0.000001677 -0.000007209 -0.000001644 0.000011341 -0.000001756 0.000000787 0.000014872 0.000002371 -0.000001762 0.000006403 -0.000001087 0.000009679 -0.000007997 0.000004082 -0.000000203 -0.000006850 -0.000015482 0.000012157 -0.000013736 0.000023342 -0.000011079 -0.000001411 0.000001359 0.000006115 0.000003723 -0.000015233 -0.000007453 0.000004831 -0.000005935 0.000008660 -0.000010925 138.1057 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033521 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23322.inp" -scrdir="/scratch/" chk=000033521-Freq.chk nprocshared=8 mem=31GB #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 000033521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 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 12.0000000 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 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| 0.000154 0.000048 0.027830 0.006308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.2963000884 132 308 132 40 40 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 0 138.1057 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365117 0.000000 5.647720 3.760338 0.000000 1.469506 2.850715 6.476459 0.000000 1.466322 3.700587 6.564014 2.510955 0.000000 1.378402 1.315412 4.311535 2.478345 2.481264 0.000000 3.652593 1.407629 2.466922 4.249667 4.850598 2.371556 0.000000 4.775683 2.443741 2.841089 5.139338 6.036098 3.587361 1.423986 0.000000 4.295774 2.504368 1.361373 5.137635 5.255528 2.978183 1.431745 2.432933 0.000000 6.043750 3.727614 2.440858 6.502510 7.230300 4.768134 2.446482 1.408759 2.764185 0.000000 6.371420 4.207371 1.366300 7.040700 7.417275 5.021823 2.799841 2.436441 2.335337 1.416051 0.000000 2.130622 3.571838 7.293899 1.107615 2.804008 3.193241 4.969377 5.702536 5.974501 7.099993 7.760409 0.000000 2.090953 2.343380 5.982711 1.100675 3.420600 2.522904 3.666098 4.377385 4.708002 5.746541 6.399241 1.800687 0.000000 2.127973 3.646586 7.047519 1.107086 2.807132 3.221326 4.984073 5.955122 5.708176 7.274834 7.714298 1.798188 1.804618 0.000000 2.127705 4.388400 7.155618 2.795781 1.107377 3.235933 5.547522 6.796476 5.842160 7.981320 8.097796 3.178883 3.778847 2.637529 0.000000 2.116348 3.883208 6.172212 3.441977 1.103074 2.569198 4.789611 6.032749 4.953159 7.091362 7.110831 3.802722 4.205745 3.790762 1.791715 0.000000 2.133870 4.312913 7.364892 2.822788 1.108384 3.190625 5.511817 6.556138 6.072435 7.796977 8.110471 2.663487 3.793855 3.224011 1.793924 1.792278 0.000000 2.084928 2.137550 4.058827 3.437467 2.597451 1.107221 2.676014 3.948334 2.829903 4.917459 4.922975 4.077462 3.616940 4.089200 3.391245 2.197480 3.346557 0.000000 4.842498 2.653874 3.935562 4.954535 6.163717 3.854567 2.174172 1.094619 3.427813 2.192289 3.443073 5.354463 4.110533 5.836543 6.952446 6.315118 6.539652 4.410864 0.000000 3.985801 2.771002 2.090624 4.966013 4.750315 2.810307 2.196762 3.436617 1.098484 3.860857 3.311770 5.879511 4.725804 5.385746 5.202056 4.365055 5.680253 2.481056 4.348037 0.000000 6.947127 4.621906 3.420412 7.295646 8.164527 5.718870 3.446959 2.182309 3.858715 1.095243 2.181164 7.809463 6.475578 8.101189 8.945943 8.064713 8.658989 5.917532 2.545118 4.954652 0.000000 7.444280 5.302415 2.094090 8.133750 8.449312 6.087079 3.894863 3.439725 3.309692 2.194512 1.095648 8.855216 7.486079 8.792322 9.121836 8.084527 9.149104 5.916353 4.368663 4.178623 2.532930 0.000000 C8H11N3 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 0 138.1057 AuxInfo=1/0/N:4,5,10,8,11,9,6,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s1s2;s2;s7;s3s7;s8;s3s10;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.2915289 0.4886955 0.4423241 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= 3638 LenP2D= 12728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.67D-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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.896214750842 -474.909912589912 -0.013697839070 -474.985600265847 -0.075687675935 -474.774431011033 0.211169254815 -475.026627299085 -0.252196288053 -475.042373282759 -0.015745983673 -475.043346112153 -0.000972829394 -475.043396426853 -0.000050314700 -475.043399474347 -0.000003047494 -475.043400999711 -0.000001525364 -475.043478618034 -0.000077618322 -475.043478736150 -0.000000118116 -475.043478689215 0.000000046935 -475.043478800755 -0.000000111540 -475.043478806398 -0.000000005643 -475.043478806505 -0.000000000108 -475.043478806552 -0.000000000047 -475.043478806568 -0.000000000015 -475.043478807 18 4.727176129851e+02 -2.219366948556e+03 7.143095566754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 4160749568 MDV= 4122145604 LenX= 4122145604 LenY= 4122127739 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= 4160749212 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= 5.33D-15 1.45D-09 XBig12= 4.99D+02 1.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 1.01D+02 1.81D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 5.77D-01 9.22D-02. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 2.40D-04 1.46D-03. 39 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 2.87D-08 1.82D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 2.20D-12 1.35D-07. 1 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 3.96D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.749 3.441 97.106 -3.936 -5.610 59.427 362.897 9.964 196.042 -8.533 -19.135 93.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452S Tue May 2 16:00:24 2017 -14.04433 -13.98703 -13.98254 -9.97541 -9.94618 -9.93881 -9.92913 -9.92105 -9.91920 -9.90591 -9.90541 -0.89757 -0.85364 -0.82545 -0.71554 -0.68214 -0.67089 -0.63787 -0.56635 -0.55319 -0.51502 -0.48082 -0.46094 -0.44379 -0.43189 -0.41841 -0.40131 -0.38301 -0.37136 -0.36971 -0.35015 -0.34736 -0.34293 -0.32302 -0.31013 -0.26120 -0.23812 -0.21484 -0.18206 -0.17893 -0.05130 -0.04515 -0.00149 0.06605 0.08312 0.08510 0.10127 0.11253 0.11743 0.12747 0.14018 0.14714 0.15170 0.16000 0.16838 0.17584 0.17797 0.18681 0.19933 0.20673 0.22209 0.23123 0.25573 0.26004 0.26893 0.27967 0.28493 0.29925 0.30656 0.31334 0.33543 0.34217 0.34794 0.35960 0.37148 0.38842 0.39322 0.39659 0.40483 0.41842 0.43102 0.43950 0.45432 0.47243 0.50343 0.51589 0.55134 0.58572 0.60926 0.62221 0.62530 0.63538 0.64592 0.65433 0.66958 0.69307 0.73571 0.78558 0.84542 0.85857 0.86714 0.90614 0.92223 0.93772 0.94874 0.99255 1.00968 1.03204 1.03348 1.08758 1.09684 1.11432 1.13184 1.18693 1.19896 1.23188 1.26479 1.34118 1.37283 1.45198 1.49018 22.32860 22.44851 22.50676 22.51253 22.56681 22.59443 22.63509 22.72163 31.46132 31.52696 31.56254 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 N N N C C C C C C C C H H H H H H H H H H H -0.076641 -0.142274 -0.003557 -0.627813 -0.588956 -0.145898 0.252793 -0.309716 -0.452418 -0.163618 -0.352233 0.223412 0.291586 0.224261 0.231623 0.226800 0.231545 0.222662 0.252975 0.242612 0.225902 0.236952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.076641 -0.142274 -0.003557 0.111446 0.101011 0.076764 0.252793 -0.056741 -0.209806 0.062284 -0.115281 0.00000 -1.91590398e+00 2.90605646e-01 -4.82437560e-01 1.99748590e+02 3.44075878e+00 9.71058416e+01 -3.93609016e+00 -5.61019416e+00 5.94268903e+01 -11.4032 -7.6370 -3.0426 -0.0007 -0.0006 0.0007 51.1013 76.9265 84.1180 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 50.8430 76.9107 84.1074 99.4116 129.6193 212.1135 222.4857 272.3793 340.3401 367.6154 412.3077 430.4721 487.9817 538.0747 607.5564 645.2445 716.8399 812.7894 823.7373 874.4884 893.3804 917.1363 950.9626 977.1942 995.3995 1026.5143 1057.3597 1088.1582 1095.4531 1101.1242 1143.6939 1193.1156 1213.5120 1241.6729 1305.7415 1324.5015 1373.0919 1396.2454 1405.0178 1414.5964 1439.5454 1458.9277 1462.0186 1476.2888 1484.7608 1508.0866 1534.0120 1577.3430 1644.2658 2956.2745 2965.0086 2990.5505 3028.0635 3039.8980 3089.3718 3103.3544 3112.5919 3129.4672 3147.3085 3167.0607 2.6311 2.8182 2.4579 1.8763 1.1871 2.6863 2.4294 3.8351 3.0541 3.1959 3.2155 3.0157 5.2242 3.9801 7.7701 6.3828 1.9097 1.7746 6.0187 3.3343 1.4991 1.4894 1.4951 1.3639 3.7359 2.8529 1.3744 1.8009 1.2541 1.4660 1.3732 1.4266 2.5748 3.5678 4.3314 1.5804 1.3812 2.2041 2.3420 1.1539 1.2040 1.0559 1.6121 1.2339 1.0470 1.3389 5.2798 6.3330 5.9110 1.0358 1.0361 1.0873 1.1011 1.1014 1.0980 1.0904 1.0979 1.0868 1.0928 1.0999 0.0040 0.0098 0.0102 0.0109 0.0118 0.0712 0.0709 0.1676 0.2084 0.2545 0.3221 0.3292 0.7330 0.6789 1.6899 1.5657 0.5782 0.6907 2.4062 1.5023 0.7049 0.7381 0.7966 0.7674 2.1809 1.7712 0.9054 1.2564 0.8867 1.0473 1.0583 1.1965 2.2340 3.2409 4.3510 1.6336 1.5342 2.5317 2.7240 1.3605 1.4700 1.3241 2.0303 1.5845 1.3599 1.7941 7.3202 9.2835 9.4158 5.3334 5.3666 5.7292 5.9484 5.9967 6.1745 6.1875 6.2670 6.2713 6.3776 6.5000 2.2723 1.7570 0.8962 1.8551 0.0220 1.9099 0.7177 3.4674 16.4910 11.2438 1.4854 4.2802 7.2525 2.2878 2.2602 0.3958 34.2123 51.5621 4.4214 1.0341 5.7170 4.4040 35.0577 0.7896 5.0932 8.4229 6.7204 224.5562 6.2814 10.6885 0.7135 1.2974 7.6665 26.2266 3.3666 3.6695 54.6231 38.0470 12.5715 26.1531 15.8973 8.9664 25.9151 32.5834 25.9189 16.9864 4.3529 185.1566 845.0661 84.0513 133.6689 44.3514 45.9137 32.1154 25.3541 29.4446 1.1050 2.4014 30.4831 22.2145 7 7 7 6 6 6 6 6 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