Gaussian 09 GINC-KIMIK2081 CBGUSER 000255451 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.1133999999999 0 1 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25857.inp" -scrdir="/scratch/" chk=000255451.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 R23 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 17 22 8 8 17 9 16 20 10 15 13 10 12 11 13 18 14 19 14 21 16 17 1.2054 1.3672 1.0011 1.2192 1.218 1.201 1.3953 1.4394 1.0273 1.4035 1.3003 1.4776 1.4314 1.4204 1.4135 1.3907 1.1018 1.379 1.0908 1.4208 1.0995 1.4961 1.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 16 10 3 3 4 6 6 10 7 7 9 10 10 13 9 9 14 8 8 11 12 12 13 7 7 16 1 1 6 2 2 5 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 16 20 20 15 4 13 13 10 12 12 9 11 11 13 18 18 14 19 19 11 14 14 13 21 21 16 17 17 6 15 15 5 15 15 112.4903 122.6718 119.8457 117.4823 118.7369 125.3849 117.2059 117.4092 118.0935 121.8392 120.0672 121.8462 118.4222 119.7315 118.8512 119.8986 121.2501 119.5098 120.0998 120.3904 119.6759 118.7386 121.5856 120.2546 121.0824 118.663 125.6368 117.8676 116.4899 118.2779 128.7077 113.0143 122.6636 108.8215 128.5132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 22 22 16 16 20 20 9 9 20 20 15 15 10 10 3 3 4 4 6 6 12 12 6 6 10 10 7 7 9 9 10 10 18 18 9 9 19 19 8 8 11 11 7 7 17 17 7 7 16 16 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 9 9 9 9 16 16 16 16 10 10 15 15 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 5 15 10 12 10 12 1 15 1 15 9 11 16 17 11 14 11 14 7 11 7 11 14 19 14 19 13 18 13 18 8 14 8 14 13 21 13 21 12 21 12 21 1 6 1 6 2 5 2 5 -0.167 179.3995 0.0333 -179.9852 179.903 -0.1155 -179.8449 0.0093 0.2825 -179.8634 0.2804 -179.8378 -0.2431 178.8502 179.92 -0.0913 -0.1052 179.8835 -0.178 179.9417 179.8401 -0.0402 -179.9498 0.0212 0.0314 -179.9976 -179.8443 0.1505 0.0401 -179.9652 179.9564 -0.0321 -0.0383 179.9732 -0.0228 179.9768 -179.9937 0.0059 -179.9649 0.0355 0.0237 -179.976 179.9365 0.101 0.8321 -179.0033 93.1536 -87.3128 -87.6698 91.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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= 6328 NPrTT= 33783 LenC2= 5533 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00666 0.01110 0.01475 0.01611 0.01646 0.01761 0.01777 0.01831 0.01961 0.02034 0.02078 0.02078 0.02100 0.02177 0.02531 0.04115 0.05299 0.09590 0.13118 0.15474 0.15996 0.16030 0.16040 0.17133 0.20156 0.22248 0.22813 0.24004 0.24601 0.24999 0.25002 0.25022 0.25053 0.25581 0.26200 0.27221 0.29920 0.32148 0.33470 0.33571 0.33732 0.34774 0.36824 0.37805 0.40493 0.41846 0.42964 0.43206 0.43651 0.45413 0.46893 0.47442 0.48919 0.50154 0.64514 0.69459 0.95908 1.00923 1.01570 RFO step: Lambda=-1.34994173D-07. 1 2 3 0.00128842 0.00000185 0.00000000 0.00000130 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.38151 2.62202 1.88268 2.44209 2.43728 2.35308 2.63064 2.67797 1.93969 2.65636 2.49603 2.80069 2.71864 2.68421 2.67251 2.65118 2.06456 2.64539 2.07003 2.68432 2.06528 2.82296 2.85807 1.92707 2.17325 2.09517 2.01460 2.07012 2.17061 2.05320 2.05937 2.04623 2.13625 2.10070 2.12277 2.07333 2.08705 2.07407 2.09055 2.11857 2.08849 2.09731 2.09739 2.08010 2.07173 2.13136 2.08470 2.12251 2.07597 2.18569 2.06107 2.03576 2.12596 2.18937 1.96776 2.17472 1.92550 2.18293 -0.05563 3.09519 -0.00811 3.13150 -3.12923 0.01038 -3.09829 0.02944 0.02368 -3.13177 0.00670 3.14000 0.01895 3.11975 3.14056 -0.00224 -0.00151 3.13888 -0.01223 3.13772 3.13130 -0.00193 -3.13759 0.00233 0.00197 -3.14130 -3.13292 0.00853 0.00055 -3.14119 3.14116 0.00081 -0.00029 -3.14064 -0.00062 3.14076 -3.14054 0.00084 -3.14114 0.00066 -0.00079 3.14101 3.09121 -0.03593 -0.01012 -3.13726 1.89968 -1.23264 -1.27919 1.87167 0.00007 0.00017 0.00002 -0.00004 0.00000 -0.00005 -0.00002 0.00005 0.00001 -0.00006 0.00010 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 0.00009 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00012 0.00004 -0.00001 0.00001 -0.00008 0.00005 -0.00003 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00010 -0.00016 -0.00021 -0.00001 0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00009 -0.00005 0.00004 0.00001 -0.00005 0.00000 0.00004 -0.00008 0.00001 0.00006 -0.00013 0.00007 0.00006 0.00053 0.00051 0.00004 0.00009 -0.00019 -0.00013 -0.00042 -0.00028 -0.00021 -0.00006 0.00007 0.00010 -0.00036 -0.00061 0.00001 0.00003 0.00000 0.00002 0.00009 0.00006 0.00004 0.00000 -0.00006 -0.00005 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00060 0.00045 0.00086 0.00070 -0.00387 -0.00388 -0.00410 -0.00412 0.00005 0.00031 0.00003 -0.00005 0.00000 -0.00003 -0.00008 0.00018 0.00002 -0.00013 0.00014 0.00002 0.00004 0.00000 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00009 0.00000 -0.00006 0.00003 0.00000 0.00008 0.00001 -0.00009 0.00010 -0.00007 0.00003 0.00005 -0.00006 0.00003 0.00003 0.00001 0.00004 -0.00004 0.00010 0.00000 -0.00010 -0.00005 0.00002 0.00002 0.00010 0.00006 -0.00016 0.00012 -0.00004 -0.00008 -0.00009 -0.00024 0.00034 -0.00008 0.00012 -0.00004 -0.00008 0.00002 0.00006 0.00044 0.00041 0.00011 -0.00020 0.00001 -0.00029 -0.00020 0.00000 -0.00011 0.00009 -0.00015 0.00008 0.00027 0.00074 -0.00001 0.00005 0.00012 0.00018 -0.00004 -0.00026 0.00026 0.00003 0.00029 0.00020 -0.00002 -0.00011 -0.00031 -0.00011 -0.00009 0.00011 0.00020 0.00014 0.00000 -0.00007 0.00006 -0.00008 0.00016 0.00001 -0.00019 -0.00005 -0.00012 0.00002 0.00001 -0.00020 -0.00044 -0.00064 0.00058 0.00055 0.00099 0.00097 0.00008 0.00043 0.00007 -0.00006 0.00001 -0.00011 -0.00003 0.00014 0.00001 -0.00017 0.00015 0.00005 0.00006 -0.00003 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00015 -0.00013 -0.00022 0.00007 0.00005 -0.00011 0.00015 -0.00007 0.00004 0.00003 -0.00010 0.00004 0.00006 0.00000 0.00007 -0.00007 0.00005 0.00005 -0.00010 -0.00004 0.00001 0.00004 0.00005 0.00002 -0.00007 0.00007 0.00000 -0.00006 -0.00014 -0.00024 0.00039 -0.00016 0.00014 0.00003 -0.00021 0.00010 0.00011 0.00096 0.00093 0.00014 -0.00011 -0.00017 -0.00042 -0.00062 -0.00028 -0.00032 0.00003 -0.00008 0.00018 -0.00009 0.00013 0.00000 0.00008 0.00012 0.00020 0.00005 -0.00021 0.00030 0.00004 0.00023 0.00015 -0.00002 -0.00011 -0.00034 -0.00015 -0.00008 0.00010 0.00020 0.00012 0.00001 -0.00007 0.00006 -0.00008 0.00014 0.00000 -0.00019 -0.00005 -0.00010 0.00003 0.00061 0.00026 0.00042 0.00006 -0.00329 -0.00333 -0.00311 -0.00315 2.38158 2.62245 1.88275 2.44203 2.43729 2.35297 2.63061 2.67811 1.93970 2.65619 2.49617 2.80074 2.71870 2.68418 2.67257 2.65120 2.06456 2.64540 2.07002 2.68436 2.06528 2.82281 2.85794 1.92686 2.17332 2.09522 2.01448 2.07028 2.17054 2.05324 2.05940 2.04613 2.13629 2.10076 2.12277 2.07340 2.08698 2.07412 2.09060 2.11847 2.08844 2.09732 2.09742 2.08015 2.07174 2.13129 2.08477 2.12251 2.07590 2.18554 2.06083 2.03614 2.12580 2.18951 1.96779 2.17450 1.92560 2.18304 -0.05466 3.09611 -0.00797 3.13140 -3.12941 0.00996 -3.09891 0.02917 0.02336 -3.13174 0.00662 3.14018 0.01887 3.11988 3.14056 -0.00216 -0.00139 3.13908 -0.01218 3.13752 3.13160 -0.00190 -3.13736 0.00248 0.00194 -3.14141 -3.13326 0.00838 0.00046 -3.14108 3.14136 0.00093 -0.00028 -3.14071 -0.00056 3.14068 -3.14040 0.00085 -3.14132 0.00060 -0.00089 3.14104 3.09182 -0.03567 -0.00970 -3.13720 1.89639 -1.23597 -1.28230 1.86853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000027 0.006963 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 17 22 8 8 17 9 16 20 10 15 13 10 12 11 13 18 14 19 14 21 16 17 1.2602 1.3875 0.9963 1.2923 1.2898 1.2452 1.3921 1.4171 1.0264 1.4057 1.3208 1.4821 1.4386 1.4204 1.4142 1.4029 1.0925 1.3999 1.0954 1.4205 1.0929 1.4938 1.5124 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 17 9 9 16 10 3 3 4 6 6 10 7 7 9 10 10 13 9 9 14 8 8 11 12 12 13 7 7 16 1 1 6 2 2 5 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 16 20 20 15 4 13 13 10 12 12 9 11 11 13 18 18 14 19 19 11 14 14 13 21 21 16 17 17 6 15 15 5 15 15 110.4132 124.5183 120.0444 115.4278 118.6094 124.3668 117.6398 117.9934 117.2405 122.3983 120.3612 121.6259 118.7932 119.5793 118.8352 119.7798 121.3849 119.6615 120.167 120.1714 119.1808 118.7012 122.118 119.4447 121.6111 118.9441 125.2306 118.0908 116.6402 121.8088 125.4416 112.7443 124.6021 110.3232 125.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 22 22 16 16 20 20 9 9 20 20 15 15 10 10 3 3 4 4 6 6 12 12 6 6 10 10 7 7 9 9 10 10 18 18 9 9 19 19 8 8 11 11 7 7 17 17 7 7 16 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 17 17 9 9 9 9 16 16 16 16 10 10 15 15 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 5 15 10 12 10 12 1 15 1 15 9 11 16 17 11 14 11 14 7 11 7 11 14 19 14 19 13 18 13 18 8 14 8 14 13 21 13 21 12 21 12 21 1 6 1 6 2 5 2 -3.1871 177.3411 -0.4649 179.4218 -179.2919 0.5949 -177.5191 1.687 1.3566 -179.4374 0.384 179.9086 1.0858 178.7486 179.9409 -0.1281 -0.0865 179.8445 -0.7007 179.7783 179.4101 -0.1108 -179.7706 0.1336 0.1127 -179.9831 -179.5033 0.4886 0.0312 -179.9768 179.9751 0.0466 -0.0168 -179.9453 -0.0355 179.9524 -179.9398 0.0482 -179.974 0.0378 -0.0451 179.9666 177.1133 -2.0586 -0.58 -179.7518 108.8435 -70.6252 -73.2922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.427300 0.000000 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85921 0.97584 0.82809 1.14616 1.24618 1.01924 0.24263 0.35803 0.34745 1.13234 0.85941 0.95524 0.87233 1.12256 1.20204 1.13429 0.34821 0.44250 0.32825 1.13260 0.85893 0.98225 0.90526 1.08108 1.22343 1.04655 0.25550 0.34173 0.35410 1.13260 0.85892 0.98298 0.90534 1.38038 0.92453 1.04505 0.43025 0.16217 0.35072 1.13249 0.85917 0.98003 0.83591 1.15374 1.07077 1.17553 0.33212 0.33519 0.28957 1.15921 0.83101 0.82932 0.76719 0.97669 0.99343 1.13141 0.06516 0.22491 0.46077 1.15977 0.83020 0.89233 0.76375 0.94044 1.18357 0.79959 -0.15218 0.25274 0.25265 1.15948 0.83052 0.90067 0.55529 1.01869 0.98267 0.98689 0.16169 0.07643 0.29259 1.17438 0.81392 0.77185 0.30097 0.86871 0.92642 0.78226 -0.10397 -0.11794 0.17933 1.17426 0.81400 0.75876 0.36540 0.89514 0.88617 0.84070 -0.06211 0.02431 0.22908 1.17437 0.81393 0.75550 0.61680 0.91486 0.97975 0.72306 0.16245 0.18402 0.18659 1.17429 0.81409 0.74690 0.55285 0.90679 0.94523 0.79887 0.02093 0.14314 0.24679 1.17433 0.81396 0.76563 0.35706 0.82556 0.91435 0.85773 -0.08827 -0.24874 0.23436 1.17439 0.81402 0.75744 0.56565 0.96836 0.91688 0.73052 0.13645 0.09106 0.20319 1.17433 0.81397 0.77370 0.42354 0.90792 0.89483 0.78924 -0.09147 0.14594 0.22033 1.17447 0.81402 0.79381 0.20457 0.84405 0.90970 0.77078 0.10249 0.13941 0.15278 1.17451 0.81383 0.80854 0.22315 0.86679 0.80159 0.81955 0.15451 0.17569 0.05468 0.49762 0.18577 0.51316 0.23630 0.48326 0.17363 0.50291 0.20559 0.46567 0.13985 -0.7258 3.8974 1.4074 4.2069 -122.3210 -87.9360 -97.7376 15.0465 -7.9582 -3.9590 -19.6561 14.7289 4.9273 15.0465 -7.9582 -3.9590 -120.8380 37.1550 -1.6632 -7.7512 -15.5250 42.5486 9.3024 -1.6782 9.2654 20.8335 -5287.6590 -953.4184 -183.8503 357.5535 -204.5695 69.5449 -17.9431 6.7824 -4.4102 -991.8189 -811.1292 -216.0809 -104.7789 -40.9363 -24.3549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191496 0.000000 8.616893 9.182416 0.000000 8.300996 8.131511 2.283687 0.000000 3.717514 2.331942 9.034415 7.808848 0.000000 2.340747 4.352612 6.378919 6.380264 4.679830 0.000000 3.653837 3.297732 6.044969 5.042015 3.119334 2.813264 0.000000 7.786718 8.075028 1.292300 1.289754 7.870507 5.674127 4.915476 0.000000 3.627014 4.969061 5.006056 5.028177 5.117316 1.392076 2.483239 4.283068 0.000000 4.115543 4.506861 4.800624 4.186386 4.436878 2.416803 1.405684 3.781276 1.438641 0.000000 5.529624 5.628248 3.641992 2.772800 5.429875 3.712648 2.427138 2.488434 2.465436 1.414230 0.000000 4.804879 6.353864 4.165223 4.812270 6.511491 2.464629 3.773861 3.781547 1.420422 2.480531 2.854699 0.000000 6.326134 6.850332 2.375623 2.377894 6.730283 4.192066 3.703664 1.482064 2.801098 2.425306 1.402942 2.435664 0.000000 6.043403 7.176522 2.765600 3.654864 7.208886 3.727616 4.246030 2.497262 2.438300 2.840458 2.470842 1.399882 1.420478 0.000000 2.450126 2.381241 7.144781 6.324511 2.449945 2.424197 1.320840 6.092000 2.793308 2.344922 3.626242 4.212738 4.769983 5.023138 0.000000 1.260239 3.094289 7.417332 7.041727 3.467705 1.417122 2.500534 6.547728 2.486342 2.855812 4.270019 3.786996 5.098240 4.924593 1.493846 0.000000 2.920953 1.387512 8.473075 7.395270 1.245195 3.803539 2.431735 7.345028 4.305500 3.730738 4.857560 5.725048 6.119003 6.499303 1.512425 2.558342 0.000000 6.146267 5.717064 3.999700 2.463695 5.373723 4.588827 2.649143 2.718630 3.456909 2.174494 1.092519 3.947217 2.181353 3.463908 3.964603 4.904189 4.941263 0.000000 4.951760 6.929195 4.822688 5.781964 7.187466 2.726348 4.665138 4.663530 2.186626 3.473984 3.950112 1.095415 3.433010 2.168178 4.880945 4.142422 6.372271 5.042631 0.000000 2.526317 5.062083 6.824028 7.110897 5.483120 1.026438 3.839245 6.277882 2.102915 3.357820 4.557694 2.685118 4.814109 4.072644 3.353002 2.076279 4.620981 5.503318 2.514390 0.000000 6.977259 8.241850 2.407656 3.964359 8.291206 4.638223 5.337955 2.683231 3.441876 3.932633 3.444408 2.181266 2.171361 1.092897 6.100765 5.913290 7.584655 4.345850 2.523322 4.820248 0.000000 3.886641 0.996270 10.086586 8.924783 2.444420 5.287375 4.144591 8.947560 5.934126 5.423321 6.497318 7.329615 7.762616 8.140037 3.261573 3.970302 1.970286 6.492283 7.901993 5.963345 9.212074 0.000000 1.1008201 0.2374138 0.2016000 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= 173 173 173 173 173 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 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= 6328 NPrTT= 33783 LenC2= 5524 LenP2D= 18877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -884.751802620058 -884.345261455185 0.406541164873 -884.928939893674 -0.583678438489 -884.853043159788 0.075896733886 -885.163570193676 -0.310527033888 -885.181581135494 -0.018010941818 -885.185750347723 -0.004169212229 -885.187034902785 -0.001284555063 -885.187372070517 -0.000337167731 -885.187429659619 -0.000057589102 -885.187432892166 -0.000003232548 -885.187451247109 -0.000018354943 -885.187450733059 0.000000514051 -885.187451484987 -0.000000751929 -885.187451487482 -0.000000002495 -885.187451524377 -0.000000036895 -885.187451537737 -0.000000013359 -885.187451537925 -0.000000000188 -885.187451537944 -0.000000000019 -885.187451537955 -0.000000000010 -885.187451538 20 8.824574750642e+02 -4.319971481168e+03 1.428325309836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85553646e-01 1.53337409e+00 5.53722201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.076302640 0.030135682 -0.000043530 -0.006010445 -0.003455712 0.026760840 0.079927690 0.057777358 0.000963738 -0.000843999 -0.098467326 -0.001185148 -0.026897731 -0.021713077 -0.063193257 0.008672673 -0.018062980 0.000053892 0.017228712 -0.007232648 -0.000330161 -0.064268125 0.032616802 0.000169605 -0.002822324 0.008178858 -0.000019006 0.000342906 -0.003967003 -0.000323564 -0.003632256 -0.010133998 -0.000042802 -0.013093142 0.004249516 0.000048666 -0.007148462 0.011510988 0.000098469 0.020834676 -0.003537408 0.000046231 -0.013684397 0.010648709 -0.002700601 0.070038387 -0.015263704 -0.000162546 0.021115758 0.019469215 0.042391907 -0.000917266 0.005990025 0.000073651 -0.000432341 0.003040889 0.000022121 -0.003110437 -0.002155145 -0.000031498 -0.003139674 -0.002606149 -0.000039803 0.004142435 0.002977108 -0.002557205 0.098467326 0.026758679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.206883882958 -885.210230727485 -0.003346844527 -885.210218034252 0.000012693233 -885.210239693306 -0.000021659054 -885.210241233640 -0.000001540334 -885.210252550900 -0.000011317260 -885.210263476403 -0.000010925503 -885.210284511861 -0.000021035458 -885.210284633280 -0.000000121419 -885.210284560427 0.000000072854 -885.210284675289 -0.000000114863 -885.210284686686 -0.000000011396 -885.210284689854 -0.000000003168 -885.210284689972 -0.000000000119 -885.210284690008 -0.000000000036 -885.210284690008 0.000000000000 -885.210284690 16 8.814969827279e+02 -4.296040387794e+03 1.417000765556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835288 -18.815687 -18.815552 -18.795357 -18.784726 -14.227328 -14.105608 -14.066114 -10.068058 -10.056645 -10.023744 -10.008139 -10.000679 -9.999935 -9.971852 -9.970317 -9.967773 -1.125425 -1.044168 -1.004618 -0.970377 -0.965518 -0.946095 -0.902306 -0.842874 -0.769071 -0.749532 -0.692239 -0.679718 -0.648178 -0.607319 -0.597803 -0.559025 -0.539901 -0.515527 -0.501881 -0.485420 -0.477681 -0.467217 -0.453463 -0.448959 -0.442685 -0.433642 -0.419922 -0.409614 -0.397997 -0.389172 -0.378784 -0.366033 -0.360420 -0.328574 -0.299875 -0.287906 -0.285552 -0.278813 -0.272243 -0.262119 -0.253972 -0.251651 -0.239148 -0.155393 -0.146644 -0.084352 -0.082333 -0.073064 -0.007820 0.016840 0.026795 0.034772 0.069099 0.074358 0.103922 0.109558 0.116273 0.121854 0.128036 0.138052 0.148429 0.160435 0.181926 0.186660 0.210390 0.212619 0.214665 0.227835 0.245981 0.250995 0.261942 0.270649 0.275170 0.278560 0.282858 0.289789 0.309460 0.312088 0.322499 0.327484 0.331946 0.334919 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0.76437 0.08557 0.15381 0.16413 1.17461 0.81386 0.80773 0.25442 0.84726 0.79595 0.80091 0.15371 0.17123 0.05608 0.50057 0.17706 0.51065 0.23879 0.48347 0.16909 0.50438 0.19819 0.46915 0.13468 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 O O O O N N N C C C C C C C C C H H H H H -0.193778 -0.392161 -0.203332 -0.193138 -0.191259 -0.407919 0.057512 0.021869 0.406005 0.071333 -0.494642 -0.347636 0.426656 -0.358245 -0.027691 0.088209 0.124250 0.322369 0.250558 0.347440 0.297427 0.396172 0.00000 -3.78625429e-01 1.74002818e+00 6.08724490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9624 4.4227 1.5472 4.7833 -122.9382 -90.0489 -98.2281 14.8376 -6.9740 -4.4167 -19.1998 13.6895 5.5103 14.8376 -6.9740 -4.4167 -154.3898 47.7639 -2.6582 -0.8637 -11.6678 39.8452 7.9381 0.2671 11.4681 20.8613 -5341.3125 -978.1826 -183.5476 384.6391 -150.7323 34.6068 -32.6537 34.3743 -19.0681 -1042.6639 -835.1356 -220.3650 -109.7713 -33.0268 -28.3015 0 -885.2102847 4.402E-9 5.312E-5 -14.2745661,10.1778099,4.0967562,11.0313566,-5.1849678,-3.2836844 C01 [X(C9H5N3O5)] -0.3786254 1.7400282 0.6087245 @ -0.000047538 0.000049645 0.000014057 -0.000079566 0.000018651 0.000144585 -0.000030969 -0.000027815 -0.000005374 0.000007237 -0.000002893 -0.000006559 -0.000002684 0.000027755 0.000039799 0.000071090 -0.000006893 -0.000003208 0.000127309 -0.000002743 -0.000016460 0.000010811 0.000044673 0.000013647 0.000004957 0.000039866 0.000022344 -0.000074546 -0.000071508 0.000016799 -0.000029993 0.000023881 0.000005439 0.000000644 0.000018108 -0.000006294 0.000086421 -0.000056842 -0.000010677 -0.000042446 0.000021950 0.000004379 -0.000157327 0.000104988 -0.000004346 0.000035182 -0.000095628 -0.000037076 0.000128633 -0.000062891 -0.000168875 0.000010406 0.000001640 -0.000001052 -0.000001104 -0.000000952 -0.000000245 -0.000010780 0.000004618 0.000002514 0.000002116 -0.000001870 0.000000089 -0.000007853 -0.000025740 -0.000003485 230.1133999999999 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000255451 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H5N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26581.inp" -scrdir="/scratch/" chk=000255451-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 000255451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000161 0.000053 0.011539 0.002378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.727872e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.3323770681 180 428 180 60 60 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 0 230.1133999999999 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191495 0.000000 8.616894 9.182416 0.000000 8.300995 8.131510 2.283688 0.000000 3.717514 2.331942 9.034415 7.808847 0.000000 2.340748 4.352611 6.378918 6.380263 4.679829 0.000000 3.653837 3.297732 6.044969 5.042015 3.119333 2.813264 0.000000 7.786719 8.075027 1.292300 1.289754 7.870506 5.674127 4.915476 0.000000 3.627015 4.969060 5.006056 5.028177 5.117316 1.392076 2.483240 4.283068 0.000000 4.115544 4.506861 4.800624 4.186386 4.436877 2.416803 1.405685 3.781276 1.438641 0.000000 5.529625 5.628248 3.641992 2.772799 5.429875 3.712647 2.427138 2.488434 2.465435 1.414230 0.000000 4.804880 6.353864 4.165223 4.812270 6.511491 2.464629 3.773861 3.781547 1.420422 2.480531 2.854699 0.000000 6.326134 6.850331 2.375624 2.377894 6.730283 4.192065 3.703664 1.482065 2.801098 2.425305 1.402941 2.435663 0.000000 6.043404 7.176521 2.765600 3.654864 7.208886 3.727616 4.246029 2.497262 2.438300 2.840458 2.470841 1.399882 1.420477 0.000000 2.450126 2.381240 7.144782 6.324511 2.449944 2.424196 1.320840 6.092001 2.793308 2.344923 3.626242 4.212739 4.769983 5.023138 0.000000 1.260239 3.094289 7.417333 7.041727 3.467705 1.417122 2.500534 6.547729 2.486342 2.855812 4.270020 3.786996 5.098240 4.924593 1.493846 0.000000 2.920952 1.387511 8.473075 7.395270 1.245195 3.803539 2.431735 7.345029 4.305500 3.730738 4.857560 5.725049 6.119003 6.499302 1.512425 2.558342 0.000000 6.146267 5.717064 3.999699 2.463694 5.373723 4.588827 2.649143 2.718630 3.456908 2.174494 1.092519 3.947216 2.181353 3.463907 3.964603 4.904189 4.941263 0.000000 4.951761 6.929195 4.822688 5.781963 7.187466 2.726348 4.665139 4.663530 2.186626 3.473984 3.950112 1.095415 3.433009 2.168178 4.880946 4.142422 6.372272 5.042630 0.000000 2.526318 5.062082 6.824029 7.110896 5.483119 1.026439 3.839244 6.277883 2.102915 3.357820 4.557694 2.685119 4.814108 4.072645 3.353002 2.076278 4.620981 5.503318 2.514391 0.000000 6.977259 8.241849 2.407657 3.964359 8.291205 4.638222 5.337955 2.683230 3.441876 3.932632 3.444407 2.181266 2.171360 1.092897 6.100765 5.913290 7.584655 4.345850 2.523321 4.820249 0.000000 3.886640 0.996271 10.086586 8.924783 2.444420 5.287375 4.144591 8.947560 5.934126 5.423321 6.497318 7.329615 7.762615 8.140037 3.261573 3.970302 1.970285 6.492283 7.901993 5.963345 9.212073 0.000000 C9H5N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:14,12,11,13,9,10,15,16,17,7,6,8,1,2,5,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1,17.1/rA:22O1OO1O1O1NN2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s4;s6;s7s9;s10;s9;s8s11;s12s13;s7;s1s6s15;s2s5s15;s11;s12;s6;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1008203 0.2374138 0.2016000 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= 6328 NPrTT= 33783 LenC2= 5524 LenP2D= 18877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -884.742740456494 -884.674924696815 0.067815759679 -878.265321802005 6.409602894810 -884.585090398194 -6.319768596189 -885.097720904683 -0.512630506489 -884.778082309998 0.319638594685 -885.135617062077 -0.357534752079 -885.159851128376 -0.024234066299 -885.206819502562 -0.046968374186 -885.209798640103 -0.002979137540 -885.210183558693 -0.000384918591 -885.210231497126 -0.000047938433 -885.210257285702 -0.000025788576 -885.210271840305 -0.000014554603 -885.210279876989 -0.000008036684 -885.210282428208 -0.000002551219 -885.210275182499 0.000007245709 -885.210282992138 -0.000007809639 -885.210283227297 -0.000000235159 -885.210283267244 -0.000000039947 -885.210283331055 -0.000000063811 -885.210283335629 -0.000000004574 -885.210283335807 -0.000000000178 -885.210283335836 -0.000000000029 -885.210283335835 0.000000000001 -885.210283336 25 8.814969959645e+02 -4.296040461480e+03 1.417000805112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661788. 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= 16290 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= 1.04D-14 1.45D-09 XBig12= 1.11D+03 2.33D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.04D-14 1.45D-09 XBig12= 4.93D+02 4.78D+00. 66 vectors produced by pass 2 Test12= 1.04D-14 1.45D-09 XBig12= 1.46D+00 1.17D-01. 66 vectors produced by pass 3 Test12= 1.04D-14 1.45D-09 XBig12= 2.18D-03 5.24D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.45D-09 XBig12= 6.14D-07 8.84D-05. 24 vectors produced by pass 5 Test12= 1.04D-14 1.45D-09 XBig12= 8.55D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.45D-09 XBig12= 2.68D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.014 -7.040 138.679 1.657 2.583 62.429 604.101 -26.533 348.612 11.600 14.403 116.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1038.300S 2018-02-13T09:06:54.000+01:00 -18.83529 -18.81569 -18.81555 -18.79536 -18.78472 -14.22733 -14.10561 -14.06612 -10.06806 -10.05664 -10.02374 -10.00814 -10.00068 -9.99994 -9.97185 -9.97032 -9.96777 -1.12542 -1.04417 -1.00462 -0.97038 -0.96552 -0.94609 -0.90231 -0.84287 -0.76907 -0.74953 -0.69224 -0.67972 -0.64818 -0.60732 -0.59780 -0.55902 -0.53990 -0.51553 -0.50188 -0.48542 -0.47768 -0.46722 -0.45346 -0.44896 -0.44268 -0.43364 -0.41992 -0.40961 -0.39800 -0.38917 -0.37878 -0.36603 -0.36042 -0.32857 -0.29987 -0.28791 -0.28555 -0.27881 -0.27224 -0.26212 -0.25397 -0.25165 -0.23915 -0.15539 -0.14664 -0.08435 -0.08233 -0.07306 -0.00782 0.01684 0.02680 0.03477 0.06910 0.07436 0.10392 0.10956 0.11627 0.12186 0.12804 0.13805 0.14843 0.16044 0.18193 0.18666 0.21040 0.21262 0.21467 0.22783 0.24598 0.25100 0.26195 0.27065 0.27517 0.27856 0.28285 0.28979 0.30947 0.31209 0.32249 0.32749 0.33195 0.33492 0.35268 0.36114 0.36438 0.38010 0.38886 0.40570 0.41478 0.42324 0.44285 0.45610 0.46231 0.46559 0.48565 0.49814 0.50459 0.51843 0.53467 0.54540 0.56115 0.57155 0.58399 0.59816 0.61099 0.61973 0.63567 0.63931 0.65505 0.66559 0.67270 0.70237 0.72181 0.72676 0.75707 0.76126 0.79001 0.79833 0.80012 0.81954 0.84402 0.85286 0.85541 0.88287 0.89700 0.91765 0.94325 0.95130 0.95751 1.01492 1.04550 1.07209 1.07798 1.08982 1.12846 1.17450 1.27207 1.30701 1.39859 1.41709 1.45281 1.53542 1.56693 1.62046 1.67813 1.74535 22.20839 22.32352 22.47218 22.49858 22.52735 22.55354 22.58676 22.65166 22.71693 31.32519 31.43759 31.50165 41.41946 41.43374 41.48742 41.52006 41.54561 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 O O O O N N N C C C C C C C C C H H H H H -0.193783 -0.392165 -0.203336 -0.193138 -0.191257 -0.407894 0.057517 0.021868 0.405975 0.071305 -0.494644 -0.347630 0.426682 -0.358250 -0.027666 0.088211 0.124236 0.322374 0.250559 0.347437 0.297425 0.396173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C -0.193783 0.004008 -0.203336 -0.193138 -0.191257 -0.060456 0.057517 0.021868 0.405975 0.071305 -0.172270 -0.097071 0.426682 -0.060825 -0.027666 0.088211 0.124236 0.00000 -3.67255913e-01 1.76301618e+00 5.46365436e-01 2.63013508e+02 -7.04016857e+00 1.38678873e+02 1.65683575e+00 2.58307246e+00 6.24286900e+01 -7.5305 -2.7808 -0.0007 -0.0006 -0.0004 3.6168 21.4364 52.1589 69.4806 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 21.4106 52.1526 69.4802 79.8150 109.4083 162.1126 182.2004 198.0820 273.3174 292.6277 308.3196 354.9174 377.0865 448.4941 468.8862 500.1076 513.5553 531.6159 550.9249 563.0351 589.2774 619.4595 682.3268 689.5249 698.9174 723.0917 744.1013 755.1243 768.1736 800.2114 846.1288 860.1144 932.8975 953.1076 987.3484 1014.3904 1068.0991 1093.2719 1141.8259 1194.2603 1211.1081 1230.9062 1258.5814 1273.6197 1323.1377 1364.5687 1380.2603 1424.6938 1464.8515 1470.6870 1542.3076 1580.4018 1617.1047 1631.2475 1665.8240 3146.0895 3188.3623 3193.3475 3496.7954 3510.2250 10.4569 11.8885 12.0521 7.3528 8.4884 7.9455 9.4958 6.1992 10.7727 11.6509 8.4518 8.2318 4.9853 4.9616 3.3693 5.9122 5.1054 6.2086 5.4785 5.6120 2.0154 3.4735 5.7387 5.3648 5.7757 6.2665 2.2332 2.3186 10.4966 5.9750 1.6014 4.6309 5.8693 1.4655 1.3416 5.5694 2.1125 2.5664 1.5095 4.0747 8.1584 2.1325 2.0212 2.1270 3.9182 4.8296 4.3640 6.0256 3.1138 4.2476 10.8766 7.8057 6.6029 6.7518 10.2944 1.0911 1.0948 1.0935 1.0773 1.0641 0.0028 0.0191 0.0343 0.0276 0.0599 0.1230 0.1857 0.1433 0.4741 0.5878 0.4734 0.6109 0.4177 0.5880 0.4364 0.8712 0.7933 1.0338 0.9797 1.0482 0.4123 0.7853 1.5742 1.5028 1.6623 1.9305 0.7285 0.7790 3.6494 2.2542 0.6755 2.0185 3.0096 0.7844 0.7706 3.3765 1.4200 1.8073 1.1595 3.4240 7.0505 1.9037 1.8864 2.0328 4.0415 5.2985 4.8984 7.2060 3.9366 5.4130 15.2435 11.4867 10.1733 10.5855 16.8309 6.3631 6.5573 6.5701 7.7608 7.7250 1.7430 0.2431 4.5779 2.0257 0.3468 0.1488 8.4995 1.3993 0.7146 1.0870 3.7313 1.3288 0.6605 11.2619 8.6850 5.2462 4.6160 7.5708 90.2892 3.7940 96.0835 40.8644 6.9550 10.9823 10.5816 21.5872 45.3863 30.7031 24.5590 3.9883 71.6153 2.1161 12.7758 21.8261 0.3620 302.7466 25.3243 81.9732 34.0321 20.0839 445.3338 1.2845 10.6515 8.3693 66.9741 36.1948 59.4179 6.6080 14.4275 18.3860 6.6629 13.3320 290.9010 324.5202 212.5168 5.1801 4.0667 10.2614 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