Gaussian 09 GINC-KIMIK2132 CBGUSER 000044837 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17090.inp" -scrdir="/scratch/" chk=000044837.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 000044837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 12 13 14 15 15 16 6 10 10 9 14 13 16 6 7 9 17 18 12 19 10 11 13 20 15 21 14 22 23 24 16 25 26 1.4317 1.369 1.2393 1.3519 1.352 1.3518 1.352 1.5006 1.3837 1.3788 1.097 1.0969 1.3905 1.0861 1.4523 1.3904 1.3858 1.0852 1.3906 1.0866 1.3856 1.084 1.0853 1.085 1.3855 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 9 13 6 6 7 1 1 1 5 5 17 5 5 12 10 10 11 3 3 5 1 1 2 8 8 15 7 7 14 4 4 8 3 3 12 11 11 16 4 4 15 1 3 4 5 5 5 6 6 6 6 6 6 7 7 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 10 14 16 7 9 9 5 17 18 17 18 18 12 19 19 11 13 13 5 20 20 2 8 8 15 21 21 14 22 22 8 23 23 12 24 24 16 25 25 15 26 26 116.9449 116.3685 116.3701 120.5436 120.6238 118.8326 109.0516 109.6482 109.65 110.2229 110.2372 108.0174 119.2738 121.1141 119.612 121.0404 121.0572 117.9024 123.5815 114.7234 121.695 123.8206 111.6568 124.5226 119.7356 121.2128 119.0516 117.9112 121.0149 121.0739 124.0449 113.0932 122.862 124.0324 115.18 120.7876 117.9097 121.016 121.0743 124.0373 115.173 120.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 6 6 14 14 9 9 16 16 13 13 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 19 19 11 11 13 13 10 10 13 13 10 10 11 11 8 8 21 21 7 7 22 22 11 11 25 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 6 6 6 10 10 9 9 14 14 13 13 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 5 17 18 2 8 5 20 12 24 8 23 15 26 1 17 18 1 17 18 12 19 12 19 3 20 3 20 14 22 14 22 1 2 1 2 15 21 15 21 4 23 4 23 16 25 16 25 3 24 3 24 4 26 4 26 179.9977 -59.2311 59.2079 0.0072 -179.9456 0.0006 -179.8629 -0.0083 179.9859 -0.0142 -179.9896 0.0007 -179.9978 -89.9922 149.5891 30.4374 89.9334 -30.4852 -149.6369 179.9312 0.0604 0.0042 -179.8666 -179.9257 -0.0714 0.0012 179.8556 -0.0111 -179.9602 179.8617 -0.0875 179.9454 -0.0071 -0.084 179.9636 179.9609 -0.0322 -0.0106 179.9963 -179.9522 0.0208 0.0193 179.9923 -0.0014 -179.9991 179.9918 -0.0059 0.0136 -179.9803 179.9628 -0.0311 0.0068 -179.9947 -179.9955 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5994 LenP2D= 20085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.31D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00007524 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.82772 2.64274 2.37294 2.58026 2.58017 2.57825 2.58519 2.85030 2.67871 2.67758 2.08729 2.09011 2.66557 2.06971 2.81731 2.68028 2.68452 2.07441 2.66259 2.06887 2.67473 2.06815 2.06719 2.07088 2.67541 2.06741 2.07107 2.02753 2.04531 2.04781 2.12578 2.10172 2.05531 1.88954 1.88404 1.88078 1.94926 1.96753 1.88980 2.07870 2.09544 2.10896 2.06963 2.14386 2.06969 2.16408 2.01684 2.10227 2.15188 1.95105 2.18025 2.07329 2.07944 2.13045 2.07336 2.11363 2.09620 2.14965 2.03330 2.10023 2.14955 2.02208 2.11154 2.06992 2.11445 2.09882 2.15600 2.01810 2.10908 2.70747 -1.46288 0.57458 -0.00351 3.14135 0.00895 -3.13213 0.00080 3.13763 0.00203 -3.13660 0.00203 -3.14013 -0.88068 -2.95261 1.19822 2.29102 0.21909 -1.91327 -3.10834 0.04719 0.00392 -3.12374 3.10132 -0.04080 -0.01135 3.12971 0.00487 -3.13682 3.13242 -0.00927 3.11836 -0.01990 -0.02463 3.12029 -3.13961 0.00211 0.00333 -3.13813 3.13827 -0.00639 -0.00472 3.13380 0.00038 3.14156 -3.14135 -0.00017 -0.00759 3.13900 3.13409 -0.00250 -0.00323 3.13896 3.13877 -0.00222 -0.00009 0.00013 -0.00010 0.00002 -0.00005 0.00001 0.00001 -0.00018 0.00000 0.00002 0.00003 -0.00001 -0.00009 0.00002 0.00000 0.00002 0.00007 0.00001 -0.00004 0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00001 0.00003 -0.00018 0.00023 -0.00005 -0.00038 0.00024 0.00009 -0.00003 0.00018 -0.00008 0.00004 0.00002 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00011 -0.00002 -0.00011 -0.00009 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 0.00001 0.00004 0.00003 0.00006 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00005 0.00007 0.00005 -0.00005 -0.00003 0.00002 -0.00003 0.00009 -0.00003 0.00001 0.00003 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00009 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00004 0.00003 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00007 -0.00005 0.00007 0.00005 -0.00005 -0.00003 0.00002 -0.00003 0.00009 -0.00003 0.00001 0.00003 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00009 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00004 0.00003 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.82766 2.64269 2.37301 2.58031 2.58012 2.57822 2.58520 2.85027 2.67880 2.67754 2.08730 2.09015 2.66550 2.06972 2.81734 2.68030 2.68455 2.07441 2.66259 2.06887 2.67482 2.06816 2.06720 2.07088 2.67543 2.06743 2.07107 2.02755 2.04529 2.04779 2.12575 2.10175 2.05532 1.88957 1.88404 1.88078 1.94924 1.96754 1.88977 2.07869 2.09540 2.10901 2.06960 2.14385 2.06974 2.16409 2.01685 2.10225 2.15191 1.95102 2.18025 2.07324 2.07941 2.13054 2.07336 2.11365 2.09618 2.14964 2.03337 2.10017 2.14957 2.02209 2.11151 2.06992 2.11445 2.09881 2.15603 2.01809 2.10907 2.70751 -1.46284 0.57459 -0.00352 3.14133 0.00895 -3.13211 0.00080 3.13764 0.00204 -3.13660 0.00202 -3.14014 -0.88065 -2.95258 1.19828 2.29106 0.21912 -1.91320 -3.10833 0.04721 0.00392 -3.12373 3.10131 -0.04084 -0.01136 3.12968 0.00487 -3.13681 3.13240 -0.00928 3.11841 -0.01987 -0.02459 3.12032 -3.13962 0.00211 0.00332 -3.13814 3.13827 -0.00638 -0.00472 3.13381 0.00039 3.14157 -3.14135 -0.00017 -0.00760 3.13899 3.13408 -0.00251 -0.00323 3.13896 3.13877 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000065 0.000269 0.000075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.296100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 12 13 14 15 15 16 6 10 10 9 14 13 16 6 7 9 17 18 12 19 10 11 13 20 15 21 14 22 23 24 16 25 26 1.4964 1.3985 1.2557 1.3654 1.3654 1.3644 1.368 1.5083 1.4175 1.4169 1.1045 1.106 1.4106 1.0952 1.4909 1.4183 1.4206 1.0977 1.409 1.0948 1.4154 1.0944 1.0939 1.0959 1.4158 1.094 1.096 -DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 9 13 6 6 7 1 1 1 5 5 17 5 5 12 10 10 11 3 3 5 1 1 2 8 8 15 7 7 14 4 4 8 3 3 12 11 11 16 4 4 15 1 3 4 5 5 5 6 6 6 6 6 6 7 7 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 10 14 16 7 9 9 5 17 18 17 18 18 12 19 19 11 13 13 5 20 20 2 8 8 15 21 21 14 22 22 8 23 23 12 24 24 16 25 25 15 26 26 116.1688 117.1875 117.3308 121.7982 120.4196 117.7607 108.2625 107.9474 107.7608 111.6844 112.731 108.2773 119.1008 120.0596 120.8348 118.5809 122.8344 118.5847 123.9925 115.5565 120.4511 123.2934 111.7869 124.9193 118.7906 119.1433 122.0661 118.7948 121.1019 120.1033 123.1659 116.4997 120.3342 123.1601 115.8567 120.9826 118.5975 121.1491 120.2535 123.5299 115.6287 120.8414 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 6 6 14 14 9 9 16 16 13 13 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 19 19 11 11 13 13 10 10 13 13 10 10 11 11 8 8 21 21 7 7 22 22 11 11 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 6 6 6 10 10 9 9 14 14 13 13 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 5 17 18 2 8 5 20 12 24 8 23 15 26 1 17 18 1 17 18 12 19 12 19 3 20 3 20 14 22 14 22 1 2 1 2 15 21 15 21 4 23 4 23 16 25 16 25 3 24 3 24 4 26 4 155.1268 -83.8168 32.9208 -0.2009 179.9862 0.5129 -179.458 0.0456 179.7729 0.1165 -179.7137 0.1162 -179.9165 -50.4594 -169.1721 68.6529 131.2656 12.553 -109.6221 -178.0945 2.7039 0.2244 -178.9771 177.6926 -2.3378 -0.6505 179.319 0.279 -179.7264 179.4742 -0.5312 178.6691 -1.1401 -1.4113 178.7795 -179.8864 0.1211 0.1905 -179.8019 179.8098 -0.3662 -0.2706 179.5534 0.0218 179.9982 -179.986 -0.0096 -0.435 179.8513 179.5704 -0.1434 -0.1852 179.8492 179.8383 -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|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301882 0.000000 4.423244 6.356660 0.000000 4.022344 4.795422 7.355147 0.000000 2.388325 4.194099 2.406393 6.022532 0.000000 1.431704 2.718745 3.768592 5.449903 1.500588 0.000000 3.222745 5.033854 2.795182 6.505068 1.383734 2.505379 0.000000 2.334652 2.384328 6.558800 2.417646 4.709380 3.662972 5.408291 0.000000 3.219586 5.031622 1.351912 6.502919 1.378780 2.502133 2.378213 5.406363 0.000000 1.368981 1.239320 5.731528 3.735165 3.663890 2.387497 4.473590 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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|V|V|V|V -18.82235 -18.77211 -14.01067 -14.00651 -10.04187 -9.97117 -9.94918 -9.94741 -9.94234 -9.94229 -9.93989 -9.93780 -9.93259 -9.93193 -9.92875 -9.92437 -1.04361 -0.95865 -0.89198 -0.88682 -0.77557 -0.76339 -0.73495 -0.72276 -0.67192 -0.61408 -0.59223 -0.59162 -0.57048 -0.53830 -0.50931 -0.48690 -0.47252 -0.46937 -0.45436 -0.43596 -0.43189 -0.41572 -0.40859 -0.39357 -0.38834 -0.37359 -0.37084 -0.37006 -0.36038 -0.34378 -0.33909 -0.31812 -0.28027 -0.27592 -0.27251 -0.26217 -0.25969 -0.24383 -0.21321 -0.21007 -0.10246 -0.07215 -0.07069 -0.06025 -0.01007 0.05681 0.08461 0.08966 0.09339 0.09611 0.10290 0.12598 0.12682 0.13343 0.14028 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85932 0.94768 0.87769 0.98714 1.20689 1.26231 0.13287 0.38936 0.45567 1.13250 0.85918 0.97416 0.85521 1.31043 1.06292 1.01481 0.44993 0.20755 0.37623 1.15978 0.83031 0.89536 0.72709 0.92964 0.87499 1.11964 0.07959 0.17020 0.19547 1.15979 0.83027 0.89608 0.73485 0.94421 1.16649 0.81163 -0.11942 0.27377 0.28308 1.17429 0.81391 0.75782 0.34690 0.87309 0.82681 0.93809 -0.05988 0.06133 -0.21509 1.17428 0.81411 0.74275 0.68662 0.76233 0.87982 0.99890 0.03119 0.09852 0.23770 1.17438 0.81401 0.76060 0.50869 0.87058 0.81021 0.95001 0.10712 0.16374 0.17200 1.17423 0.81385 0.75902 0.40409 0.92533 0.93205 0.81129 -0.12398 -0.16407 0.23671 1.17436 0.81401 0.76556 0.52451 0.84148 0.80087 0.97217 0.19843 0.20052 0.20887 1.17451 0.81384 0.80671 0.18419 0.85758 0.88862 0.75008 0.06336 0.08806 0.15879 1.17438 0.81399 0.76088 0.51950 0.93002 0.97447 0.71789 0.00845 0.17707 0.20044 1.17435 0.81411 0.75821 0.48156 0.87304 0.82015 0.94843 0.07565 0.15314 0.08580 1.17438 0.81394 0.76643 0.55251 0.95679 0.91745 0.72891 0.17404 0.16512 0.19470 1.17439 0.81416 0.77106 0.48081 0.88967 0.82431 0.88967 0.17526 0.19348 0.12810 1.17434 0.81412 0.75784 0.48465 0.95450 0.92806 0.76122 0.14148 -0.07111 0.23821 1.17441 0.81413 0.77396 0.47975 0.90762 0.95563 0.73412 0.11974 0.16802 0.21032 0.51469 0.24914 0.51534 0.24964 0.51918 0.22745 0.52161 0.21658 0.51396 0.20431 0.51766 0.24003 0.51644 0.19092 0.52134 0.22683 0.51695 0.23708 0.52111 0.22514 -0.8625 -1.0983 -2.2973 2.6885 -77.0276 -102.6683 -90.8414 0.9985 -11.1307 -2.7089 13.1515 -12.4892 -0.6623 0.9985 -11.1307 -2.7089 -115.6118 3.3888 -9.5394 22.4341 5.5781 -49.5083 3.3306 -7.9084 -1.4462 -13.1334 -4882.9814 -972.5672 -318.5518 84.9655 -220.6086 10.5725 2.2172 -44.0525 -10.5801 -1040.7843 -1043.9189 -199.9828 -57.9027 -6.7845 -12.9007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336760 0.000000 4.768111 6.570448 0.000000 4.145720 4.883656 8.201927 0.000000 2.434888 4.168190 2.456682 6.235377 0.000000 1.496366 2.763313 3.818776 5.640519 1.508315 0.000000 2.951607 4.729602 2.843206 6.118038 1.417513 2.556866 0.000000 2.392921 2.437764 7.103117 2.449521 4.785801 3.776196 4.968237 0.000000 3.614366 5.300431 1.365415 7.337383 1.416912 2.539065 2.426523 5.997736 0.000000 1.398478 1.255704 6.090861 3.819364 3.684463 2.457769 4.114690 1.490859 4.886480 0.000000 3.701254 2.896331 8.453501 2.847478 6.080560 4.954022 6.248058 1.418343 7.311133 2.501510 0.000000 4.292476 6.138279 2.445759 7.132811 2.438012 3.836768 1.410557 6.268447 2.763589 5.504031 7.567625 0.000000 2.782323 3.717826 7.008079 1.364351 4.937120 4.277907 4.937976 1.420589 6.067088 2.556841 2.440869 6.059145 0.000000 5.007825 6.895300 1.365368 8.089359 2.781733 4.288470 2.432362 7.192087 2.330706 6.318456 8.540311 1.415406 6.979606 0.000000 4.825606 4.302907 9.494263 2.452659 7.198961 6.191529 7.238697 2.433482 8.422059 3.790625 1.408979 8.474506 2.776645 9.494573 0.000000 4.955514 5.082682 9.335828 1.368022 7.216877 6.430999 7.136524 2.769728 8.385468 4.260578 2.428833 8.238592 2.333844 9.248784 1.415764 0.000000 2.116066 3.055947 4.016491 6.071738 2.173979 1.104544 3.468063 4.203687 2.652430 2.900858 5.316957 4.609010 4.732143 4.782951 6.561038 6.834132 0.000000 2.114747 2.391296 4.436349 6.104172 2.188056 1.106041 2.965437 3.986754 3.226423 2.543680 4.955878 4.260523 4.757497 4.817705 6.283347 6.723637 1.791540 0.000000 2.753771 4.318378 3.938397 5.489607 2.182708 2.781510 1.095242 4.359205 3.426913 3.665304 5.549039 2.184708 4.368296 3.434825 6.486818 6.416599 3.838565 2.986703 0.000000 3.930517 5.383853 2.088679 7.724498 2.188422 2.760163 3.431918 6.272056 1.097729 5.095701 7.532922 3.860684 6.438926 3.305555 8.685193 8.721237 2.415301 3.443281 4.351342 0.000000 4.057554 2.571053 8.770069 3.941997 6.341222 5.076803 6.606391 2.173176 7.563201 2.688009 1.094798 7.978588 3.432083 8.926324 2.195831 3.439470 5.382855 4.869646 5.923582 7.713796 0.000000 5.007431 6.795990 3.423099 7.376433 3.440537 4.738255 2.186844 6.732507 3.857279 6.123010 7.976914 1.094416 6.428501 2.180596 8.779440 8.470099 5.594866 5.072820 2.537289 4.953837 8.433171 0.000000 2.447216 4.051658 6.115397 2.095224 4.242207 3.853779 4.214183 2.187325 5.274379 2.798492 3.438855 5.224125 1.093912 6.067841 3.870281 3.311795 4.325195 4.526634 3.797419 5.704831 4.344746 5.624110 0.000000 6.077222 7.984675 2.090512 8.967222 3.877041 5.382988 3.435625 8.215924 3.306053 7.392625 9.569365 2.191168 7.921364 1.095861 10.477616 10.162481 5.846289 5.893301 4.358139 4.172726 9.983873 2.528458 6.974427 0.000000 5.820337 4.996118 10.529971 3.429516 8.197479 7.128661 8.242147 3.437182 9.432363 4.683840 2.185593 9.493263 3.869853 10.534977 1.094029 2.182207 7.470225 7.126494 7.456865 9.667454 2.556123 9.777063 4.963106 11.524335 0.000000 6.010502 6.166177 10.270982 2.090366 8.223060 7.495739 8.078688 3.865088 9.371358 5.355913 3.431806 9.111802 3.306691 10.133890 2.190079 1.095964 7.893647 7.809194 7.344905 9.722848 4.365852 9.273773 4.178641 11.005595 2.528829 0.000000 1.3328233 0.2242987 0.2028544 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5949 LenP2D= 19905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.34D-03 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.067597553252 -722.127089123255 -0.059491570003 -722.161599231222 -0.034510107967 -721.894786968538 0.266812262684 -722.248823717855 -0.354036749316 -722.270443512668 -0.021619794814 -722.271542562678 -0.001099050010 -722.271594360824 -0.000051798145 -722.271605703659 -0.000011342835 -722.271571525250 0.000034178409 -722.271571686426 -0.000000161177 -722.271571681330 0.000000005097 -722.271571804340 -0.000000123011 -722.271571819902 -0.000000015561 -722.271571820384 -0.000000000482 -722.271571820447 -0.000000000063 -722.271571820473 -0.000000000026 -722.271571820 17 7.200046717061e+02 -3.628866080740e+03 1.214326775977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. -3.39328086e-01 -4.32116061e-01 -9.03842685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004248648 0.023549657 -0.000419293 0.001198756 -0.026675465 0.000178774 0.004489111 0.003389108 0.009930381 0.000370954 0.009249424 -0.000156950 -0.025910443 -0.016605011 -0.005257911 0.024040643 -0.015357857 0.001304276 0.000844786 0.000507417 -0.021651933 0.001077083 -0.000431649 0.000055613 0.008117007 0.005958768 0.024192733 -0.003647841 -0.001624009 -0.000002781 -0.014015347 -0.020539907 0.000220502 0.002017033 0.001628104 -0.015255525 0.011149589 0.030314685 -0.000287202 0.015627272 0.011783763 0.010566300 -0.008606407 -0.009967966 0.000098612 -0.009202141 0.020918661 -0.000132211 -0.001994502 -0.005038491 0.004132701 -0.001800689 -0.005168084 -0.003863779 -0.003997391 -0.003037812 -0.005031878 -0.004660258 -0.003668074 0.006290646 0.003623426 -0.006620185 0.000063118 0.003788748 0.002627115 -0.005022888 0.007758036 -0.003773967 0.000066324 0.006558692 0.004753388 -0.000065840 -0.006308914 -0.001420666 0.000047628 -0.006268556 0.005249053 0.000000585 0.030314685 0.010206972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.285699136744 -722.285699428206 -0.000000291461 -722.285667032199 0.000032396006 -722.285667044794 -0.000000012594 -722.285667219064 -0.000000174270 -722.285667337357 -0.000000118293 -722.285667349661 -0.000000012304 -722.285667349791 -0.000000000130 -722.285667349801 -0.000000000010 -722.285667349824 -0.000000000023 -722.285667350 10 7.188829893262e+02 -3.595463302407e+03 1.198343076024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824517 -18.777653 -14.017672 -14.009487 -10.047936 -9.977454 -9.958133 -9.957321 -9.950296 -9.948070 -9.946842 -9.944994 -9.941033 -9.937133 -9.935924 -9.929157 -1.024592 -0.947767 -0.883830 -0.875104 -0.765843 -0.755296 -0.725692 -0.715771 -0.663532 -0.611372 -0.590524 -0.584468 -0.565382 -0.530242 -0.500175 -0.481255 -0.469532 -0.461667 -0.451045 -0.433296 -0.422765 -0.412580 -0.410871 -0.392585 -0.388481 -0.373406 -0.367632 -0.365885 -0.358437 -0.347007 -0.338838 -0.322506 -0.282295 -0.275897 -0.267633 -0.260745 -0.255451 -0.243117 -0.216643 -0.210769 -0.108385 -0.077329 -0.075496 -0.063182 -0.020556 0.033417 0.072679 0.078073 0.087331 0.089136 0.094305 0.117665 0.123483 0.125809 0.134093 0.138539 0.140548 0.148367 0.163387 0.168747 0.177163 0.179973 0.195225 0.207961 0.218623 0.220733 0.224817 0.235740 0.244276 0.249133 0.259248 0.268884 0.275232 0.286863 0.302798 0.308151 0.310313 0.319545 0.328799 0.333899 0.337009 0.340086 0.347186 0.356948 0.363847 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1.688978 1.739268 1.326954 1.066990 1.460750 1.338711 1.519590 1.496819 1.483663 1.421857 2.053684 1.415703 1.202627 1.377919 1.309858 1.210794 1.352772 1.486880 1.612412 2.065226 1.774658 1.653255 1.562869 1.287100 1.840523 1.812606 1.921737 1.882256 1.808599 1.598342 1.614317 1.518628 2.003520 2.242639 1.724768 1.870592 1.513370 1.246299 1.252372 1.347125 1.302252 1.346605 1.266514 1.661023 1.393918 1.815303 1.431680 1.487965 1.769584 1.341354 1.755571 1.243087 1.341585 1.331132 1.480675 1.316757 1.535306 1.324456 1.089780 1.186951 1.299485 1.545235 1.518946 1.427715 1.396893 1.588074 1.752046 1.694513 1.841146 1.855309 2.162406 1.428939 1.651297 1.996208 1.667718 2.173741 2.229247 1.892262 2.104869 2.149845 2.398452 1.772141 2.284893 1.688564 2.536592 2.120255 2.124818 1.934966 1.879616 2.450317 2.491564 2.744299 3.105638 2.502703 2.119005 2.011467 2.775124 2.116702 2.580947 2.241979 2.107815 2.079563 2.285029 2.583708 2.469622 2.282722 2.731369 2.548595 2.705439 2.669972 2.830781 2.824539 2.712116 2.839549 2.778237 2.919117 2.877855 2.864527 2.979675 2.939734 2.918720 2.699171 2.688831 2.623922 2.737361 2.730696 3.051458 2.751071 2.902609 3.047359 2.944246 2.981736 3.542968 3.549693 4.989380 5.375325 57.409233 57.407423 57.408267 57.409657 57.400233 57.400327 57.399341 57.400223 57.392428 57.391179 57.385168 57.384892 80.069457 80.069834 105.849777 105.839635 7.188829893262D+02 PT3745.700S 2017-05-10T23:52:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.251247 -0.242924 0.017935 0.019241 0.482727 -0.426213 -0.331339 0.231484 -0.500773 0.214260 -0.277091 -0.184426 -0.444277 -0.340922 -0.183310 -0.337709 0.236169 0.235019 0.253368 0.261806 0.281726 0.242314 0.292637 0.251826 0.245973 0.253749 0.00000 -9.97745 -9.95813 -9.95732 -9.95030 -9.94807 -9.94684 -9.94499 -9.94103 -9.93713 -9.93592 -9.92916 -1.02459 -0.94777 -0.88383 -0.87510 -0.76584 -0.75530 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0.92334 0.92948 0.94735 0.96537 0.99494 1.00849 1.05591 1.07950 1.10546 1.12812 1.16549 1.18270 1.21968 1.25076 1.28278 1.30027 1.33545 1.34304 1.45802 1.47084 1.64712 1.75575 22.27069 22.32279 22.44582 22.47620 22.53750 22.56627 22.56988 22.58054 22.62934 22.64317 22.70254 22.70612 31.49814 31.50234 41.49091 41.54257 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82452 -18.77765 -14.01767 -14.00949 -10.04794 -9.97745 -9.95813 -9.95732 -9.95030 -9.94807 -9.94684 -9.94499 -9.94103 -9.93713 -9.93592 -9.92916 -1.02459 -0.94777 -0.88383 -0.87510 -0.76584 -0.75530 -0.72569 -0.71577 -0.66353 -0.61137 -0.59052 -0.58447 -0.56538 -0.53024 -0.50017 -0.48126 -0.46953 -0.46167 -0.45105 -0.43330 -0.42276 -0.41258 -0.41087 -0.39258 -0.38848 -0.37341 -0.36763 -0.36589 -0.35844 -0.34701 -0.33884 -0.32251 -0.28230 -0.27590 -0.26763 -0.26074 -0.25545 -0.24312 -0.21664 -0.21077 -0.10839 -0.07733 -0.07550 -0.06318 -0.02056 0.03342 0.07268 0.07807 0.08733 0.08914 0.09431 0.11767 0.12348 0.12581 0.13409 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85925 0.95055 0.90866 0.97837 1.18403 1.24848 0.17527 0.38888 0.45903 1.13254 0.85914 0.97609 0.86138 1.29346 1.05012 1.02955 0.45488 0.21294 0.38331 1.15981 0.83030 0.89508 0.74267 1.05214 0.85342 1.00293 0.17990 0.13731 0.14689 1.15982 0.83028 0.89574 0.74696 0.92467 1.16293 0.81881 -0.10011 0.28615 0.27410 1.17437 0.81403 0.75669 0.39261 0.88809 0.82298 0.88700 -0.10349 0.05932 -0.14789 1.17438 0.81409 0.74262 0.69852 0.74216 0.87543 0.98396 0.03736 0.10569 0.23404 1.17442 0.81403 0.75796 0.54435 0.91433 0.80597 0.88218 0.13195 0.13634 0.14303 1.17433 0.81392 0.75458 0.46389 0.89940 0.91422 0.80398 -0.10036 -0.15836 0.22578 1.17441 0.81408 0.76272 0.54227 0.86082 0.81175 0.91309 0.17892 0.21859 0.21492 1.17460 0.81385 0.80595 0.23542 0.84385 0.87336 0.73572 0.05273 0.08036 0.16116 1.17443 0.81403 0.76135 0.53628 0.90835 0.96545 0.72132 0.00786 0.16837 0.20069 1.17441 0.81415 0.75825 0.50257 0.89020 0.82239 0.89870 -0.03684 0.19659 0.15643 1.17443 0.81399 0.76585 0.56674 0.93466 0.90189 0.73753 0.16502 0.15805 0.20009 1.17445 0.81420 0.77016 0.49973 0.93124 0.80548 0.83903 0.17511 0.18305 0.13418 1.17440 0.81416 0.75776 0.50678 0.93799 0.91395 0.76181 0.13492 -0.06176 0.23933 1.17447 0.81418 0.77366 0.49874 0.89514 0.93638 0.73592 0.11614 0.16052 0.21082 0.51229 0.25044 0.50544 0.23858 0.51316 0.23377 0.51632 0.23289 0.50900 0.21104 0.51312 0.25240 0.51221 0.20485 0.51574 0.23842 0.51251 0.24743 0.51522 0.23539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.284930 -0.253398 -0.000454 0.000644 0.456281 -0.408232 -0.304561 0.208617 -0.491580 0.223002 -0.258130 -0.176843 -0.418256 -0.326625 -0.179353 -0.315959 0.237267 0.255972 0.253062 0.250792 0.279961 0.234485 0.282943 0.245842 0.240064 0.249387 0.00000 -7.50727288e-01 -2.05506660e-01 -7.55426302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9082 -0.5223 -1.9201 2.7569 -86.7719 -100.7777 -90.0257 3.8385 -4.9398 -4.8433 5.7532 -8.2526 2.4994 3.8385 -4.9398 -4.8433 -188.0383 3.6524 4.4288 25.7372 12.6374 -61.7779 3.4854 -1.5376 -0.4719 -15.2777 -5608.3360 -963.6526 -309.3290 180.8121 -238.9670 91.3429 60.6601 -95.0823 46.7666 -1081.2156 -1077.7041 -184.4932 -46.1730 -21.2530 26.5262 0 -722.2856673 5.121E-9 8.035E-5 4.2773684,-6.1355916,1.8582232,2.853851,-3.6726081,-3.6008514 C01 [X(C12H10N2O2)] -0.7507273 -0.2055067 -0.7554263 @ 0.000301740 0.000139208 -0.000115797 0.000028713 0.000102586 -0.000043437 0.000009554 0.000022519 -0.000055133 -0.000002427 -0.000040432 -0.000008942 -0.000163842 -0.000105806 0.000199751 -0.000102676 0.000027177 -0.000125051 0.000082924 -0.000072618 0.000009322 0.000097974 -0.000040307 -0.000025097 -0.000031652 0.000186955 0.000032484 -0.000189100 -0.000211540 0.000035757 -0.000079329 0.000059758 0.000028941 -0.000074070 -0.000113697 -0.000030240 -0.000018550 0.000093612 0.000041023 0.000030414 -0.000047642 -0.000028337 0.000059464 -0.000055691 -0.000006036 -0.000049782 0.000021286 -0.000031498 0.000159251 -0.000086817 -0.000001375 -0.000064364 -0.000024546 0.000071418 -0.000023390 0.000086726 -0.000001047 0.000010304 0.000006429 0.000014663 0.000024069 -0.000012238 -0.000007687 0.000013366 0.000023020 0.000035017 0.000020311 -0.000009462 -0.000016533 -0.000029749 0.000035289 0.000013898 0.000001389 0.000025190 0.000000908 -0.000010544 -0.000008961 0.000013027 204.1405999999999 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000044837 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19569.inp" -scrdir="/scratch/" chk=000044837-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 000044837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000082 0.095806 0.031486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.236681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.9515617494 180 424 180 56 56 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336761 0.000000 4.768111 6.570447 0.000000 4.145719 4.883656 8.201927 0.000000 2.434888 4.168190 2.456681 6.235376 0.000000 1.496366 2.763313 3.818776 5.640518 1.508315 0.000000 2.951606 4.729601 2.843206 6.118037 1.417512 2.556865 0.000000 2.392922 2.437765 7.103118 2.449520 4.785801 3.776197 4.968237 0.000000 3.614366 5.300430 1.365415 7.337382 1.416912 2.539064 2.426523 5.997736 0.000000 1.398478 1.255704 6.090861 3.819364 3.684463 2.457769 4.114689 1.490860 4.886479 0.000000 3.701254 2.896331 8.453500 2.847478 6.080560 4.954022 6.248058 1.418343 7.311133 2.501510 0.000000 4.292475 6.138278 2.445760 7.132810 2.438011 3.836767 1.410558 6.268447 2.763589 5.504031 7.567625 0.000000 2.782323 3.717827 7.008079 1.364351 4.937120 4.277907 4.937976 1.420589 6.067088 2.556841 2.440870 6.059144 0.000000 5.007825 6.895300 1.365368 8.089360 2.781733 4.288470 2.432363 7.192087 2.330706 6.318456 8.540311 1.415407 6.979607 0.000000 4.825606 4.302908 9.494263 2.452659 7.198961 6.191529 7.238697 2.433482 8.422059 3.790625 1.408980 8.474506 2.776645 9.494574 0.000000 4.955514 5.082682 9.335828 1.368022 7.216877 6.430999 7.136524 2.769727 8.385467 4.260579 2.428833 8.238591 2.333844 9.248784 1.415765 0.000000 2.116066 3.055947 4.016490 6.071738 2.173979 1.104545 3.468062 4.203688 2.652429 2.900859 5.316957 4.609010 4.732143 4.782951 6.561039 6.834132 0.000000 2.114747 2.391295 4.436349 6.104171 2.188055 1.106040 2.965437 3.986755 3.226423 2.543680 4.955879 4.260523 4.757497 4.817705 6.283347 6.723637 1.791540 0.000000 2.753770 4.318378 3.938398 5.489606 2.182708 2.781510 1.095242 4.359205 3.426913 3.665303 5.549039 2.184708 4.368295 3.434826 6.486818 6.416599 3.838565 2.986703 0.000000 3.930517 5.383852 2.088678 7.724498 2.188422 2.760162 3.431917 6.272056 1.097728 5.095700 7.532922 3.860684 6.438926 3.305555 8.685194 8.721237 2.415301 3.443281 4.351341 0.000000 4.057553 2.571053 8.770069 3.941996 6.341222 5.076803 6.606391 2.173176 7.563200 2.688009 1.094797 7.978587 3.432083 8.926324 2.195831 3.439470 5.382855 4.869646 5.923581 7.713796 0.000000 5.007431 6.795990 3.423100 7.376433 3.440537 4.738255 2.186846 6.732508 3.857280 6.123010 7.976915 1.094417 6.428502 2.180596 8.779441 8.470099 5.594866 5.072821 2.537290 4.953837 8.433172 0.000000 2.447216 4.051658 6.115397 2.095224 4.242208 3.853778 4.214183 2.187324 5.274379 2.798492 3.438855 5.224125 1.093912 6.067842 3.870281 3.311794 4.325195 4.526634 3.797418 5.704831 4.344745 5.624111 0.000000 6.077223 7.984676 2.090513 8.967222 3.877041 5.382988 3.435626 8.215925 3.306054 7.392625 9.569366 2.191169 7.921365 1.095862 10.477616 10.162482 5.846289 5.893301 4.358140 4.172726 9.983874 2.528459 6.974428 0.000000 5.820337 4.996119 10.529971 3.429516 8.197479 7.128661 8.242147 3.437182 9.432362 4.683840 2.185593 9.493262 3.869853 10.534978 1.094029 2.182207 7.470225 7.126494 7.456865 9.667455 2.556123 9.777063 4.963106 11.524336 0.000000 6.010501 6.166177 10.270981 2.090366 8.223059 7.495738 8.078687 3.865086 9.371357 5.355913 3.431806 9.111801 3.306691 10.133890 2.190079 1.095963 7.893647 7.809193 7.344904 9.722848 4.365851 9.273773 4.178640 11.005595 2.528828 0.000000 C12H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:12,15,7,11,14,16,9,13,6,5,8,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:26OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;;s3s5;s1s2s8;s8;s7;s4s8;s3s12;s11;s4s15;s6;s6;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3328233 0.2242987 0.2028544 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= 6786 NPrTT= 35346 LenC2= 5949 LenP2D= 19905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.34D-03 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.093604565808 -722.018978426213 0.074626139595 -722.195741476630 -0.176763050417 -722.214911582029 -0.019170105399 -722.280905936205 -0.065994354176 -722.285200877459 -0.004294941254 -722.285573832815 -0.000372955356 -722.285713895585 -0.000140062770 -722.285722662772 -0.000008767187 -722.285639026871 0.000083635901 -722.285639159261 -0.000000132390 -722.285639361854 -0.000000202593 -722.285639475870 -0.000000114016 -722.285639530877 -0.000000055008 -722.285639532514 -0.000000001637 -722.285639532583 -0.000000000069 -722.285639532593 -0.000000000010 -722.285639533 17 7.188831825246e+02 -3.595463732895e+03 1.198343349088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 3.58D+02 8.84D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.32D+02 1.81D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 9.74D-01 1.22D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 9.32D-04 3.37D-03. 67 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.63D-07 6.15D-05. 13 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.12D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.47D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.006 -4.116 137.136 -14.470 -3.631 88.919 346.086 -15.781 301.638 -44.490 0.910 168.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.100S 2017-05-10T23:54:45.000+02:00 -18.82452 -18.77765 -14.01767 -14.00948 -10.04793 -9.97746 -9.95813 -9.95732 -9.95029 -9.94806 -9.94684 -9.94499 -9.94103 -9.93713 -9.93591 -9.92915 -1.02459 -0.94777 -0.88383 -0.87510 -0.76584 -0.75529 -0.72569 -0.71577 -0.66353 -0.61137 -0.59052 -0.58446 -0.56538 -0.53024 -0.50017 -0.48124 -0.46953 -0.46167 -0.45104 -0.43329 -0.42276 -0.41258 -0.41087 -0.39258 -0.38848 -0.37340 -0.36763 -0.36588 -0.35843 -0.34701 -0.33884 -0.32250 -0.28229 -0.27590 -0.26763 -0.26074 -0.25545 -0.24311 -0.21664 -0.21077 -0.10839 -0.07733 -0.07549 -0.06318 -0.02055 0.03341 0.07268 0.07807 0.08734 0.08915 0.09432 0.11767 0.12349 0.12581 0.13410 0.13854 0.14056 0.14837 0.16339 0.16876 0.17717 0.17998 0.19523 0.20797 0.21863 0.22075 0.22484 0.23573 0.24430 0.24915 0.25925 0.26889 0.27525 0.28690 0.30282 0.30816 0.31030 0.31957 0.32881 0.33394 0.33700 0.34009 0.34718 0.35694 0.36386 0.36867 0.37681 0.37890 0.38336 0.39225 0.39655 0.40205 0.41265 0.41904 0.43009 0.43847 0.44553 0.45219 0.46172 0.47154 0.49152 0.54288 0.54653 0.56148 0.58418 0.59871 0.60637 0.61151 0.61257 0.62572 0.62831 0.64629 0.65067 0.66843 0.68496 0.71406 0.75145 0.77226 0.81343 0.81741 0.83428 0.84803 0.87909 0.89280 0.90993 0.91072 0.92335 0.92949 0.94736 0.96537 0.99493 1.00850 1.05589 1.07952 1.10549 1.12813 1.16550 1.18271 1.21967 1.25076 1.28279 1.30026 1.33546 1.34301 1.45804 1.47085 1.64714 1.75575 22.27070 22.32279 22.44582 22.47620 22.53751 22.56627 22.56989 22.58054 22.62935 22.64318 22.70254 22.70613 31.49814 31.50234 41.49091 41.54257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.284909 -0.253411 -0.000409 0.000565 0.456271 -0.408390 -0.304369 0.208614 -0.491631 0.223067 -0.258140 -0.176858 -0.418300 -0.326687 -0.179399 -0.315899 0.237284 0.256024 0.253006 0.250799 0.279991 0.234495 0.282985 0.245832 0.240069 0.249400 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 O O N N C C C C C C C C C C C C -0.284909 -0.253411 -0.000409 0.000565 0.456271 0.084918 -0.051363 0.208614 -0.240832 0.223067 0.021851 0.057637 -0.135315 -0.080855 0.060670 -0.066500 0.00000 -7.67762500e-01 5.15071744e-02 7.64546706e-01 2.08005831e+02 -4.11558780e+00 1.37135945e+02 -1.44697719e+01 -3.63082355e+00 8.89193060e+01 -16.0958 -10.9244 -1.9783 -0.0006 -0.0002 0.0006 4.7516 18.0525 42.7205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3590 17.7336 42.6740 54.6012 113.1944 142.0666 194.9816 229.1287 239.8551 298.5963 373.7463 377.1132 395.3191 429.6499 445.5504 513.0232 582.6235 608.4485 622.8702 688.1155 696.3843 719.3738 720.9914 784.7758 800.2531 833.3204 843.4203 896.6183 922.1344 938.5984 942.5451 968.3755 983.9650 994.2554 998.1250 1007.2411 1011.8834 1022.4875 1029.0741 1069.7533 1108.0089 1114.7999 1193.6537 1196.5488 1204.9617 1240.0219 1246.7868 1309.7196 1311.4283 1327.7012 1332.0739 1362.7154 1408.3879 1417.5276 1455.5702 1463.3828 1474.0068 1550.4836 1559.4695 1585.0359 1591.1826 1618.7526 3004.9735 3067.8618 3114.1744 3134.3310 3137.0734 3145.5059 3155.2210 3164.1659 3169.6846 3175.5543 4.9975 4.8224 6.1029 5.9707 4.7997 5.1405 4.4441 7.4585 3.6973 3.7155 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