Gaussian 09 GINC-KIMIK2026 CBGUSER 000203468 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.15249999999997 1 1 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23106.inp" -scrdir="/scratch/" chk=000203468.chk nprocshared=4 mem=7GB #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 000203468 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 3 5 6 15 4 16 17 7 8 9 18 10 19 12 20 13 21 11 15 11 22 23 14 24 14 25 26 1.5065 1.3731 1.3774 1.1543 1.5048 1.1188 1.1191 1.4029 1.4029 1.4064 1.1064 1.3971 1.105 1.3974 1.0889 1.3974 1.0887 1.4072 1.4324 1.3977 1.1017 1.1014 1.3993 1.093 1.3994 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 1 1 4 4 16 3 3 7 1 1 9 1 1 10 4 4 12 4 4 13 5 5 11 6 6 11 9 9 10 7 7 14 8 8 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 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 5 6 6 4 16 17 16 17 17 7 8 8 9 18 18 10 19 19 12 20 20 13 21 21 11 15 15 11 22 22 10 23 23 14 24 24 14 25 25 13 26 26 119.653 119.918 120.3838 109.5228 109.5243 109.6107 111.5532 111.4984 105.036 119.8705 119.879 120.2428 120.2019 118.8846 120.9132 120.4698 118.3556 121.1744 119.701 120.9162 119.3742 119.6975 120.897 119.3963 119.9882 119.2065 120.8052 120.2961 119.3682 120.3356 118.6564 120.4655 120.878 120.1592 119.9354 119.904 120.1632 119.9478 119.8875 120.0356 119.9789 119.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 2 2 15 15 9 9 24 24 -1 -2 180.1714 estimate D2E/DX2|estimate D2E/DX2 180.209 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 D56 D57 D58 D59 D60 5 5 5 6 6 6 3 3 6 6 3 3 5 5 1 1 16 16 17 17 3 3 8 8 3 3 7 7 1 1 18 18 1 1 19 19 4 4 20 20 4 4 21 21 5 5 15 15 6 6 22 22 7 7 24 24 8 8 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 16 17 4 16 17 9 18 9 18 10 19 10 19 7 8 7 8 7 8 12 20 12 20 13 21 13 21 11 15 11 15 11 22 11 22 14 24 14 24 14 25 14 25 10 23 10 23 9 23 9 23 13 26 13 26 12 26 12 26 -88.7418 148.6235 33.8808 88.822 -33.8128 -148.5554 178.2589 -1.5515 0.7067 -179.1037 -178.27 1.5655 -0.7243 179.1112 90.2377 -90.7676 -148.3428 30.6518 -31.2546 147.7401 179.2248 0.3012 0.2339 -178.6897 -179.2133 -0.3239 -0.2225 178.6669 -0.3192 179.7752 179.4873 -0.4183 0.3503 -179.7595 -179.4805 0.4097 -0.0353 -179.603 178.9049 -0.6627 0.0125 179.5651 -178.8937 0.659 -0.0488 -179.9878 179.8553 -0.0837 0.0334 179.9721 -179.8557 0.083 -0.1738 -179.7546 179.394 -0.1868 0.1853 179.7661 -179.3676 0.2132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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= 6328 NPrTT= 32733 LenC2= 5852 LenP2D= 19977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00329 0.01450 0.01531 0.01779 0.01970 0.02020 0.02041 0.02065 0.02086 0.02086 0.02100 0.02104 0.02108 0.02112 0.02116 0.02130 0.02195 0.02212 0.02357 0.04223 0.04890 0.05527 0.07845 0.08846 0.12879 0.15508 0.15811 0.15939 0.15983 0.15999 0.16002 0.16018 0.16027 0.16049 0.18465 0.21616 0.21965 0.22123 0.22489 0.23037 0.23558 0.24231 0.25084 0.25358 0.26093 0.31748 0.31869 0.33123 0.33300 0.33510 0.33682 0.34407 0.34452 0.34499 0.34633 0.34961 0.35528 0.40633 0.41494 0.41603 0.41821 0.42575 0.44696 0.44985 0.45770 0.45998 0.46136 0.48103 0.48885 0.50176 1.12534 RFO step: Lambda=-1.42407875D-08. 1 2 0.00135408 0.00000092 0.00000038 0.00000015 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 A43 A44 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 D56 D57 D58 D59 D60 2.92532 2.58889 2.59368 2.25666 2.85146 2.08673 2.08492 2.68433 2.68234 2.66729 2.06474 2.65526 2.06295 2.66683 2.07374 2.67004 2.07363 2.69129 2.71598 2.66311 2.06377 2.06666 2.67538 2.06825 2.67260 2.06807 2.06872 2.06158 2.10612 2.11505 1.98300 1.83986 1.83493 1.94760 1.95224 1.89883 2.10055 2.09534 2.08711 2.10650 2.04856 2.12812 2.09883 2.03086 2.15349 2.09680 2.09822 2.08799 2.09779 2.09667 2.08845 2.07546 2.08589 2.12184 2.09336 2.07659 2.11323 2.07716 2.09354 2.11249 2.09487 2.09326 2.09495 2.09353 2.09326 2.09634 2.09624 2.09314 2.09372 3.14424 3.14945 -2.79377 1.35157 -0.65355 0.37920 -1.75865 2.51942 -3.10933 0.02998 0.00072 3.14003 3.10461 -0.04144 -0.00464 3.13250 1.41226 -1.75029 -2.79372 0.32692 -0.66191 2.45873 3.12797 0.00616 0.00724 -3.11458 -3.12391 -0.00757 -0.00311 3.11323 0.00211 -3.13708 -3.13710 0.00690 0.00567 -3.13929 -3.13115 0.00708 -0.00463 -3.13023 3.11730 -0.00830 -0.00362 3.12657 -3.12008 0.01011 -0.00101 -3.14105 3.13813 -0.00191 -0.00281 3.13721 -3.14096 -0.00094 -0.00214 -3.12991 3.12345 -0.00432 0.00626 3.13403 -3.12391 0.00386 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00008 -0.00002 -0.00008 0.00004 0.00005 -0.00005 0.00008 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00024 0.00138 0.00145 0.00146 0.00137 0.00145 0.00146 -0.00003 -0.00006 -0.00003 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00043 -0.00041 -0.00046 -0.00045 -0.00049 -0.00048 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00008 0.00004 0.00008 -0.00004 -0.00009 -0.00003 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00092 0.00033 0.00028 0.00022 0.00039 0.00034 0.00028 0.00017 0.00028 0.00011 0.00022 -0.00023 -0.00015 -0.00018 -0.00010 -0.00063 -0.00067 -0.00055 -0.00058 -0.00056 -0.00060 -0.00007 -0.00006 -0.00003 -0.00002 0.00008 -0.00002 0.00004 -0.00005 -0.00002 0.00009 -0.00013 -0.00003 0.00014 0.00015 0.00006 0.00007 0.00003 -0.00005 0.00002 -0.00006 -0.00005 0.00000 0.00004 0.00010 -0.00001 -0.00010 -0.00012 -0.00021 -0.00005 0.00004 -0.00005 0.00003 -0.00003 -0.00006 0.00004 0.00001 0.00005 0.00008 -0.00001 0.00002 -0.00012 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00016 0.00000 -0.00010 0.00011 0.00005 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00011 0.00009 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00116 0.00171 0.00174 0.00169 0.00176 0.00179 0.00174 0.00014 0.00022 0.00008 0.00017 -0.00020 -0.00016 -0.00016 -0.00011 -0.00106 -0.00108 -0.00101 -0.00103 -0.00106 -0.00108 -0.00007 -0.00004 -0.00005 -0.00002 0.00008 0.00000 0.00006 -0.00002 -0.00001 0.00008 -0.00011 -0.00001 0.00016 0.00015 0.00011 0.00011 0.00003 -0.00004 0.00000 -0.00007 -0.00006 0.00001 0.00002 0.00009 0.00002 -0.00002 -0.00008 -0.00012 -0.00009 -0.00005 -0.00008 -0.00004 -0.00003 -0.00007 0.00004 0.00000 0.00005 0.00009 -0.00002 0.00002 2.92520 2.58889 2.59367 2.25665 2.85147 2.08673 2.08491 2.68428 2.68237 2.66732 2.06474 2.65524 2.06297 2.66682 2.07374 2.67001 2.07364 2.69126 2.71597 2.66312 2.06377 2.06667 2.67535 2.06825 2.67261 2.06807 2.06872 2.06174 2.10596 2.11505 1.98290 1.83997 1.83498 1.94756 1.95225 1.89882 2.10057 2.09531 2.08711 2.10648 2.04858 2.12812 2.09884 2.03087 2.15346 2.09679 2.09825 2.08798 2.09779 2.09665 2.08847 2.07547 2.08578 2.12193 2.09335 2.07657 2.11326 2.07715 2.09354 2.11249 2.09488 2.09324 2.09495 2.09351 2.09330 2.09632 2.09625 2.09316 2.09370 3.14423 3.14829 -2.79206 1.35331 -0.65186 0.38096 -1.75686 2.52116 -3.10920 0.03021 0.00080 3.14020 3.10440 -0.04160 -0.00479 3.13239 1.41120 -1.75137 -2.79473 0.32589 -0.66296 2.45765 3.12790 0.00612 0.00719 -3.11459 -3.12383 -0.00757 -0.00304 3.11321 0.00210 -3.13700 -3.13720 0.00689 0.00583 -3.13914 -3.13103 0.00718 -0.00460 -3.13027 3.11730 -0.00838 -0.00368 3.12658 -3.12006 0.01020 -0.00099 -3.14107 3.13805 -0.00203 -0.00290 3.13716 -3.14104 -0.00098 -0.00217 -3.12998 3.12349 -0.00432 0.00631 3.13412 -3.12393 0.00387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.006264 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.472644e-08 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 3 5 6 15 4 16 17 7 8 9 18 10 19 12 20 13 21 11 15 11 22 23 14 24 14 25 26 1.548 1.37 1.3725 1.1942 1.5089 1.1042 1.1033 1.4205 1.4194 1.4115 1.0926 1.4051 1.0917 1.4112 1.0974 1.4129 1.0973 1.4242 1.4372 1.4093 1.0921 1.0936 1.4158 1.0945 1.4143 1.0944 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 1 1 1 4 4 16 3 3 7 1 1 9 1 1 10 4 4 12 4 4 13 5 5 11 6 6 11 9 9 10 7 7 14 8 8 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 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 5 6 6 4 16 17 16 17 17 7 8 8 9 18 18 10 19 19 12 20 20 13 21 21 11 15 15 11 22 22 10 23 23 14 24 24 14 25 25 13 26 26 118.1199 120.6716 121.1835 113.6174 105.4162 105.1336 111.5894 111.8553 108.7952 120.3526 120.0543 119.5824 120.6938 117.374 121.9321 120.2539 116.3597 123.3858 120.1379 120.2193 119.6331 120.1947 120.1303 119.6592 118.9151 119.5126 121.5722 119.9406 118.9801 121.079 119.0124 119.9507 121.0368 120.0273 119.9347 120.0317 119.9502 119.935 120.1116 120.1058 119.928 119.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 2 15 9 24 -1 180.1519 -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 D55 D56 D57 D58 D59 5 5 5 6 6 6 3 3 6 6 3 3 5 5 1 1 16 16 17 17 3 3 8 8 3 3 7 7 1 1 18 18 1 1 19 19 4 4 20 20 4 4 21 21 5 5 15 15 6 6 22 22 7 7 24 24 8 8 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 4 16 17 4 16 17 9 18 9 18 10 19 10 19 7 8 7 8 7 8 12 20 12 20 13 21 13 21 11 15 11 15 11 22 11 22 14 24 14 24 14 25 14 25 10 23 10 23 9 23 9 23 13 26 13 26 12 26 12 -160.071 77.4392 -37.4456 21.7267 -100.7631 144.3521 -178.1516 1.7179 0.041 179.9105 177.8809 -2.3741 -0.2658 179.4792 80.9164 -100.2842 -160.0682 18.7312 -37.9245 140.8749 179.2197 0.353 0.4146 -178.4521 -178.9868 -0.4335 -0.1781 178.3752 0.121 -179.7414 -179.7425 0.3951 0.3247 -179.8682 -179.4016 0.4054 -0.2653 -179.3491 178.6081 -0.4757 -0.2073 179.1393 -178.7675 0.5791 -0.0581 -179.9689 179.8014 -0.1094 -0.1608 179.749 -179.9637 -0.0538 -0.1225 -179.3304 178.9603 -0.2476 0.3588 179.5664 -178.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812783 0.000000 1.506517 5.955431 0.000000 2.459501 6.503971 1.504786 0.000000 1.373128 3.497382 2.490377 3.254298 0.000000 1.377395 5.363701 2.497345 3.261533 2.386617 0.000000 3.292116 6.331782 2.517022 1.402921 3.572946 4.315749 0.000000 3.297087 7.556049 2.517144 1.402940 4.314894 3.586855 2.432914 0.000000 2.409683 2.586647 3.789337 4.478385 1.406446 2.777484 4.777129 5.363444 0.000000 2.408436 4.842845 3.787855 4.477651 2.780447 1.397062 5.355966 4.784674 2.412520 0.000000 2.800716 3.519462 4.306824 4.991494 2.436511 2.423981 5.563026 5.568625 1.407162 1.397750 0.000000 4.515796 7.253656 3.799505 2.421507 4.787166 5.363640 1.397421 2.801925 5.850718 6.330920 6.556755 0.000000 4.519415 8.340165 3.799511 2.421434 5.361777 4.798907 2.801832 1.397369 6.336881 5.857393 6.561585 2.424176 0.000000 5.018675 8.205154 4.300283 2.795567 5.558967 5.565495 2.423984 2.424046 6.548879 6.549182 7.002644 1.399315 1.399380 0.000000 3.709095 1.154276 4.937616 5.541272 2.448641 4.209510 5.541822 6.541156 1.432378 3.733335 2.469061 6.537394 7.400697 7.399224 0.000000 2.155939 6.828058 1.118849 2.180188 3.352191 2.652734 3.399086 2.687263 4.528907 4.026303 4.806395 4.558304 4.057144 4.821158 5.770845 0.000000 2.157220 5.856985 1.119075 2.179674 2.647192 3.359192 2.688751 3.396769 4.029907 4.528687 4.810265 4.057815 4.556112 4.820231 4.956888 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15934 0.83087 0.85311 0.67223 1.01814 1.00888 1.02294 0.15528 0.03049 0.26910 1.16048 0.82948 0.96224 0.76680 0.91484 0.98648 0.79966 0.15585 0.14277 0.17933 1.17432 0.81410 0.73132 0.78285 0.77242 0.98620 0.88205 0.05541 0.33197 0.12774 1.17431 0.81405 0.75243 0.33767 0.85308 0.92812 0.83882 -0.02636 -0.25979 0.05720 1.17440 0.81398 0.76816 0.54626 0.85193 0.88406 0.83894 0.06090 0.14169 0.14345 1.17443 0.81414 0.77522 0.47736 0.92616 0.85244 0.79508 0.08969 0.07855 0.10883 1.17436 0.81403 0.75418 0.53972 0.87161 0.91996 0.83793 0.18082 0.07200 0.20444 1.17436 0.81403 0.75414 0.53928 0.86249 0.93786 0.82905 0.11120 0.19134 0.16030 1.17429 0.81402 0.76051 0.39883 0.88269 0.90723 0.85016 -0.07751 -0.11484 0.03346 1.17438 0.81410 0.76130 0.54157 0.86461 0.94535 0.81311 -0.01919 0.11292 0.15139 1.17445 0.81394 0.76846 0.56910 0.91114 0.88680 0.79165 0.16181 -0.00223 0.15918 1.17440 0.81410 0.75901 0.52490 0.84822 0.95935 0.80838 0.06258 0.14341 0.12461 1.17440 0.81411 0.75896 0.52396 0.86171 0.93695 0.81746 0.12990 0.02627 0.17394 1.17442 0.81412 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AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863042 0.000000 1.548014 6.009638 0.000000 2.558282 7.322535 1.508927 0.000000 1.369983 3.548177 2.504456 3.787128 0.000000 1.372517 5.432078 2.539255 2.900078 2.389111 0.000000 3.327185 7.807125 2.541821 1.420486 4.436591 3.540561 0.000000 3.494122 8.318771 2.537122 1.419434 4.786393 3.530208 2.454252 0.000000 2.417273 2.631402 3.821319 4.957729 1.411472 2.801409 5.511360 5.878918 0.000000 2.408617 4.919949 3.835800 4.294772 2.790123 1.405104 4.796857 4.878356 2.441530 0.000000 2.800222 3.586528 4.347602 5.163392 2.442211 2.436580 5.662276 5.915970 1.424168 1.409258 0.000000 4.596999 9.141381 3.837176 2.454039 5.780983 4.537480 1.411223 2.829824 6.777752 5.723739 6.751819 0.000000 4.722335 9.584750 3.835904 2.455298 6.056273 4.533766 2.831345 1.412923 7.083138 5.796829 6.970041 2.452182 0.000000 5.171526 9.950999 4.341721 2.832891 6.474257 4.958999 2.448569 2.447813 7.472088 6.168356 7.337530 1.415751 1.414278 0.000000 3.720834 1.194176 4.961886 6.221619 2.461005 4.238062 6.733776 7.193712 1.437234 3.770527 2.497450 8.047229 8.438777 8.814222 0.000000 2.127093 6.198689 1.104248 2.173110 2.867073 3.075126 3.443274 2.659108 4.155350 4.295189 4.740969 4.609140 4.058928 4.853422 5.204579 0.000000 2.122586 5.832651 1.103292 2.175682 2.590359 3.317158 2.743530 3.380770 3.974307 4.485177 4.757138 4.115420 4.565634 4.857718 4.900303 1.794899 0.000000 2.108831 3.560471 2.632013 4.069675 1.092616 3.357202 4.710379 5.126302 2.194867 3.881691 3.449258 6.112119 6.439964 6.855842 2.716711 2.855835 2.334270 0.000000 2.099066 6.520353 2.670784 2.446511 3.348219 1.091668 3.071876 2.785196 3.891125 2.203224 3.447898 3.817403 3.595763 4.038727 5.326787 3.200321 3.589047 4.205758 0.000000 3.337063 7.314087 2.758100 2.188869 4.186903 3.727518 1.097377 3.451229 5.215637 4.841277 5.496342 2.174218 3.928515 3.440585 6.311271 3.795438 2.584362 4.371012 3.540187 0.000000 3.627085 8.255298 2.749244 2.186917 4.822594 3.710071 3.450729 1.097318 5.885475 4.984148 5.952315 3.926952 2.175979 3.439995 7.156076 2.427464 3.688649 5.134880 3.090439 4.361852 0.000000 3.387947 5.768004 4.695706 4.897620 3.881680 2.157304 5.312836 5.292511 3.442582 1.092100 2.183499 6.027153 6.014357 6.347229 4.673987 5.145408 5.423143 4.972652 2.535337 5.451434 5.416724 0.000000 3.893836 3.585996 5.441116 6.228267 3.435457 3.434379 6.673330 6.941888 2.186201 2.184329 1.093631 7.708893 7.946786 8.290140 2.736712 5.809134 5.826926 4.363007 4.370100 6.474594 6.958467 2.536885 0.000000 5.378413 9.670349 4.714976 3.445410 6.467913 5.301482 2.175064 3.924226 7.397587 6.374900 7.355309 1.094469 3.443461 2.180183 8.612811 5.569332 4.832470 6.779875 4.644940 2.499988 5.021264 6.631609 8.259577 0.000000 5.566235 10.402079 4.711896 3.446140 6.898652 5.294551 3.925640 2.176521 7.887055 6.489625 7.706336 3.444154 1.094377 2.179636 9.251846 4.748478 5.501812 7.296690 4.318860 5.022710 2.502057 6.609790 8.648654 4.347985 0.000000 6.234882 10.995980 5.436367 3.927583 7.542850 5.932006 3.439475 3.439487 8.500243 7.070370 8.289078 2.179274 2.178307 1.094718 9.853871 5.926876 5.930697 7.941767 4.964270 4.342346 4.342905 7.139249 9.202063 2.509681 2.510035 0.000000 1.8421144 0.2661811 0.2562772 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= 167 167 167 167 168 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 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= 32733 LenC2= 5758 LenP2D= 19628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.13D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.186222231070 -609.826932811960 0.359289419109 -610.185406146366 -0.358473334406 -610.351308946525 -0.165902800159 -610.378817789667 -0.027508843142 -610.383487601399 -0.004669811732 -610.384945306018 -0.001457704619 -610.385023291060 -0.000077985042 -610.385040452523 -0.000017161462 -610.385042738394 -0.000002285872 -610.385112244314 -0.000069505920 -610.385111840923 0.000000403391 -610.385112807393 -0.000000966470 -610.385112914330 -0.000000106937 -610.385112961303 -0.000000046972 -610.385112975064 -0.000000013761 -610.385112975412 -0.000000000349 -610.385112975479 -0.000000000067 -610.385112975510 -0.000000000030 -610.385112976 19 6.076744080091e+02 -3.114511069847e+03 1.039784841113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22130435e-01 2.07947970e+00 -3.01523231e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010207028 0.002577340 -0.002683798 -0.055551927 -0.070548167 0.004706109 0.007403794 0.002963041 -0.019054979 -0.001713164 0.002544342 -0.007173505 0.004683007 -0.005023466 -0.005748837 0.007878195 0.006916359 -0.002369742 -0.002624871 -0.004069544 -0.001688824 -0.000198181 0.005013618 0.000643626 -0.001813760 -0.009543568 -0.001910493 0.000176296 0.014843421 0.007449571 -0.011062640 0.002898480 0.008011111 0.001680921 -0.014135002 0.001581521 0.007937147 0.008943463 0.007598839 0.009545240 -0.004548088 0.007646419 0.052879495 0.065884734 -0.005005758 -0.006139858 -0.005651198 0.007952756 -0.003766763 0.003436923 0.010409808 0.000187410 0.009954578 0.003207466 -0.004051725 -0.008742251 -0.002162013 -0.002959086 -0.003378452 -0.003740847 -0.000587938 0.005743618 -0.001388086 0.002327072 -0.004734083 -0.003625746 0.004248976 -0.000846696 -0.003230468 0.000270021 -0.001100191 -0.000124859 0.000849651 0.000831043 0.000438765 0.000609715 -0.000230258 0.000261966 0.070548167 0.015133020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.394388131563 -610.394405556872 -0.000017425309 -610.394405308208 0.000000248664 -610.394405683774 -0.000000375567 -610.394405703744 -0.000000019970 -610.394405707790 -0.000000004046 -610.394405708239 -0.000000000448 -610.394405708276 -0.000000000038 -610.394405708292 -0.000000000016 -610.394405708 9 6.072422850691e+02 -3.084899912569e+03 1.025293668490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -14.286380 -14.174821 -10.159839 -10.151526 -10.148057 -10.124569 -10.119283 -10.114762 -10.101200 -10.061649 -10.044233 -10.043826 -10.035172 -10.035061 -10.034565 -1.120720 -0.993595 -0.957315 -0.918795 -0.916629 -0.861146 -0.815249 -0.808277 -0.795651 -0.766943 -0.703262 -0.682432 -0.665173 -0.662208 -0.648678 -0.612360 -0.609684 -0.600065 -0.584614 -0.553383 -0.545360 -0.542249 -0.526079 -0.515566 -0.507553 -0.504357 -0.489733 -0.458072 -0.455443 -0.450053 -0.446972 -0.437272 -0.430975 -0.424173 -0.362921 -0.359533 -0.282337 -0.264825 -0.189715 -0.171414 -0.168882 -0.158186 -0.100044 -0.080546 -0.070016 -0.062649 -0.052217 -0.042541 -0.039978 -0.025838 -0.019570 -0.008380 -0.001735 0.010353 0.013333 0.025137 0.029728 0.033919 0.050956 0.058623 0.063770 0.075905 0.088161 0.094818 0.104784 0.114841 0.118144 0.131824 0.137118 0.146903 0.152698 0.157271 0.162034 0.173687 0.179328 0.181651 0.194958 0.201896 0.207814 0.212276 0.220637 0.224729 0.235472 0.240972 0.246535 0.255106 0.256511 0.263966 0.273201 0.276984 0.292101 0.297694 0.304818 0.317394 0.334463 0.344586 0.348738 0.358377 0.385232 0.396597 0.398005 0.423909 0.444444 0.449809 0.464581 0.487898 0.493009 0.505721 0.514560 0.537632 0.548341 0.556871 0.593009 0.620685 0.659894 0.682869 0.693892 0.735122 0.743945 0.786776 0.790703 0.798953 0.806366 0.818234 0.841598 0.858038 0.889136 0.909977 0.940972 0.953124 0.976618 0.991008 1.015651 1.039012 1.098679 1.147219 1.172399 1.184496 1.208001 1.237075 1.343739 1.370651 22.101968 22.204873 22.278567 22.380662 22.387483 22.420555 22.428635 22.462045 22.485852 22.517678 22.531410 22.539475 22.641174 31.257390 31.327654 22.045449 22.047944 15.953904 15.954874 15.954872 15.954561 15.956872 15.954434 15.947258 15.954865 15.954852 15.954850 15.955724 15.955445 15.956062 1.911325 2.146639 1.695280 1.658360 1.583423 1.558446 1.652991 1.610075 1.667802 1.552914 1.445318 1.407852 1.388510 1.547646 1.444297 1.354939 1.246003 1.150388 1.175230 1.192515 1.395542 1.446143 1.404551 1.291012 1.281593 1.209816 1.298226 1.048766 1.254812 1.492553 2.032042 1.427583 1.360714 1.441027 1.201464 1.143381 1.665231 1.554446 1.575133 1.399792 1.876542 1.813728 1.698966 1.838635 1.311217 1.685576 1.390449 1.616181 1.289237 1.518380 1.267075 1.483959 1.543016 1.321499 1.243421 1.301426 1.418349 1.369993 1.427337 1.451729 1.092186 1.242231 1.377360 1.199121 1.396937 1.457595 1.334992 1.280399 1.412784 2.014077 1.245541 1.459329 1.297190 1.493320 1.455527 1.584604 1.584758 2.033172 1.988680 1.703567 1.619999 2.161958 1.711126 1.668744 1.846445 1.635108 1.730886 1.739979 1.479328 1.657241 1.783091 1.867222 1.838504 1.765520 2.078869 2.020934 1.968673 1.965957 2.242487 1.783358 2.005865 2.681433 2.036250 1.996307 2.286232 2.172684 3.088844 1.856787 2.086925 1.859949 2.036048 2.179209 2.173126 2.513187 2.432616 3.675914 2.745437 2.966309 2.942488 3.067738 2.925735 2.919830 2.844002 2.911604 3.035804 2.840275 3.014496 3.192159 2.958721 2.694562 2.899721 2.758432 2.630052 2.543331 2.745116 2.785429 2.885387 2.666646 3.854871 2.802961 3.507247 3.038042 57.408199 57.406632 57.408465 57.407584 57.402455 57.406564 57.405980 57.402933 57.395096 57.387859 57.385949 57.394800 57.381178 80.071049 80.058610 6.072422850691D+02 PT4021.900S Mon Nov 6 13:24:09 2017 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 N N C C C C C C C C C C C C C H H H H H H H H H H H -0.020386 0.102061 -0.658363 0.530472 -0.223770 -0.091900 -0.369066 -0.374049 0.371167 -0.159548 -0.234293 -0.218963 -0.217657 -0.213843 -0.229054 0.278670 0.279485 0.313446 0.295745 0.233555 0.233374 0.286397 0.311036 0.256934 0.255983 0.262568 1.00000 -10.12457 -10.11928 -10.11476 -10.10120 -10.06165 -10.04423 -10.04383 -10.03517 -10.03506 -10.03456 -1.12072 -0.99360 -0.95732 -0.91879 -0.91663 -0.86115 -0.81525 -0.80828 -0.79565 -0.76694 -0.70326 -0.68243 -0.66517 -0.66221 -0.64868 -0.61236 -0.60968 -0.60006 -0.58461 -0.55338 -0.54536 -0.54225 -0.52608 -0.51557 -0.50755 -0.50436 -0.48973 -0.45807 -0.45544 -0.45005 -0.44697 -0.43727 -0.43097 -0.42417 -0.36292 -0.35953 -0.28234 -0.26482 -0.18971 -0.17141 -0.16888 -0.15819 -0.10004 -0.08055 -0.07002 -0.06265 -0.05222 -0.04254 -0.03998 -0.02584 -0.01957 -0.00838 -0.00173 0.01035 0.01333 0.02514 0.02973 0.03392 0.05096 0.05862 0.06377 0.07591 0.08816 0.09482 0.10478 0.11484 0.11814 0.13182 0.13712 0.14690 0.15270 0.15727 0.16203 0.17369 0.17933 0.18165 0.19496 0.20190 0.20781 0.21228 0.22064 0.22473 0.23547 0.24097 0.24653 0.25511 0.25651 0.26397 0.27320 0.27698 0.29210 0.29769 0.30482 0.31739 0.33446 0.34459 0.34874 0.35838 0.38523 0.39660 0.39800 0.42391 0.44444 0.44981 0.46458 0.48790 0.49301 0.50572 0.51456 0.53763 0.54834 0.55687 0.59301 0.62068 0.65989 0.68287 0.69389 0.73512 0.74395 0.78678 0.79070 0.79895 0.80637 0.81823 0.84160 0.85804 0.88914 0.90998 0.94097 0.95312 0.97662 0.99101 1.01565 1.03901 1.09868 1.14722 1.17240 1.18450 1.20800 1.23707 1.34374 1.37065 22.10197 22.20487 22.27857 22.38066 22.38748 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15937 0.83085 0.85174 0.68666 1.01342 1.01383 1.01252 0.08751 0.30892 0.10694 1.16058 0.82943 0.97009 0.78892 1.00814 0.80964 0.83974 0.14237 0.18892 0.18280 1.17437 0.81404 0.73834 0.73837 0.78130 0.98070 0.86596 0.05097 0.25880 0.12084 1.17432 0.81402 0.74628 0.41045 0.85950 0.91390 0.83767 -0.06845 -0.16204 0.08034 1.17439 0.81400 0.76849 0.53624 0.84957 0.79766 0.93528 0.05088 0.16863 0.14923 1.17444 0.81409 0.77873 0.48301 1.01401 0.75175 0.80576 0.09837 0.13810 0.04183 1.17440 0.81403 0.75349 0.55529 0.89123 0.90359 0.81315 0.13861 0.14307 0.15912 1.17441 0.81405 0.75377 0.55527 0.88104 0.90340 0.82233 0.08560 0.16934 0.21647 1.17431 0.81405 0.75924 0.40967 0.89629 0.82631 0.90444 -0.12408 0.12063 -0.15533 1.17439 0.81411 0.76219 0.54177 0.90189 0.78527 0.92937 -0.09180 0.19245 0.15894 1.17448 0.81395 0.76973 0.56940 0.97072 0.73208 0.87440 0.12070 0.14562 0.06455 1.17443 0.81413 0.75870 0.53900 0.86855 0.92225 0.81013 0.03554 0.11471 0.18164 1.17443 0.81413 0.75832 0.53707 0.88191 0.91896 0.79991 0.10111 0.10089 0.13120 1.17445 0.81413 0.76088 0.55253 0.90072 0.88586 0.80461 0.14990 -0.00567 0.17313 1.17449 0.81375 0.78033 0.31483 0.91081 0.81935 0.83148 0.14547 0.20248 0.22313 0.50753 0.19120 0.50890 0.22193 0.50470 0.18261 0.50153 0.17406 0.51355 0.24130 0.51351 0.23545 0.50400 0.20681 0.50385 0.18467 0.51211 0.23058 0.51204 0.22920 0.51170 0.22715 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 N N C C C C C C C C C C C C C H H H H H H H H H H H -0.071759 0.079357 -0.523704 0.394025 -0.244380 -0.100095 -0.345995 -0.375678 0.374462 -0.168587 -0.235625 -0.219090 -0.217913 -0.210543 -0.216110 0.301276 0.269165 0.312692 0.324406 0.245157 0.251033 0.289196 0.311479 0.257318 0.258761 0.261152 1.00000 1.20193891e-01 9.53005084e-01 3.94555374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3055 2.4223 1.0029 2.6394 -65.1291 -75.5720 -73.1547 -5.0430 -3.6843 2.2111 6.1562 -4.2868 -1.8694 -5.0430 -3.6843 2.2111 149.8650 -34.4882 28.1881 17.3577 28.1364 92.8110 -2.0270 -3.4131 15.7907 -17.0535 -4730.8292 -407.7921 -514.7330 -47.5285 -365.4520 45.4304 -42.2442 -274.5801 -14.1827 -781.6269 -869.1147 -141.2549 -43.0829 -86.8367 -14.9295 0 -610.3944057 5.163E-9 1.18E-5 4.5769759,-3.1870975,-1.3898784,-3.7493408,-2.7391917,1.643902 C01 [X(C13H11N2)] 0.1648288 0.6970932 0.6111559 @ 0.000001153 0.000011917 -0.000000305 0.000021850 0.000009785 -0.000031886 -0.000004572 0.000009106 0.000000469 -0.000011517 -0.000017247 0.000007109 -0.000001334 -0.000002080 -0.000008200 -0.000002864 -0.000009912 -0.000009363 -0.000002081 0.000009236 0.000002695 0.000014783 0.000006150 0.000015200 0.000007377 0.000022675 -0.000016750 -0.000001524 -0.000003919 -0.000002410 0.000003123 -0.000014787 -0.000002996 0.000008468 0.000013146 -0.000009265 -0.000010507 0.000005124 -0.000013326 -0.000011258 -0.000011520 0.000000074 -0.000026363 -0.000034497 0.000057935 0.000004907 -0.000002168 0.000000630 0.000004483 -0.000003417 -0.000000880 0.000003286 -0.000010172 0.000002767 0.000005649 -0.000001887 0.000004342 0.000003455 0.000001178 0.000003902 -0.000003675 0.000004773 -0.000003341 0.000001655 0.000002691 -0.000000964 -0.000002288 0.000003203 -0.000003072 -0.000000938 0.000003985 0.000002491 -0.000000450 0.000002768 0.000002059 -0.000000818 0.000005868 0.000003085 184.15249999999997 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000203468 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.15249999999997 1 1 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26914.inp" -scrdir="/scratch/" chk=000203468-Freq.chk nprocshared=4 mem=7GB #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 000203468 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000041 0.113826 0.033472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.609366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.9695619783 172 404 172 51 51 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 0 184.15249999999997 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863043 0.000000 1.548014 6.009638 0.000000 2.558281 7.322535 1.508927 0.000000 1.369983 3.548177 2.504456 3.787127 0.000000 1.372517 5.432078 2.539255 2.900078 2.389110 0.000000 3.327185 7.807126 2.541822 1.420486 4.436591 3.540561 0.000000 3.494121 8.318771 2.537122 1.419434 4.786393 3.530208 2.454251 0.000000 2.417274 2.631402 3.821319 4.957729 1.411472 2.801410 5.511361 5.878918 0.000000 2.408617 4.919949 3.835800 4.294772 2.790122 1.405104 4.796857 4.878356 2.441530 0.000000 2.800223 3.586528 4.347602 5.163392 2.442211 2.436581 5.662276 5.915970 1.424168 1.409258 0.000000 4.596999 9.141381 3.837176 2.454039 5.780982 4.537480 1.411223 2.829824 6.777752 5.723739 6.751819 0.000000 4.722335 9.584750 3.835905 2.455298 6.056272 4.533766 2.831344 1.412922 7.083138 5.796830 6.970042 2.452182 0.000000 5.171525 9.950999 4.341721 2.832891 6.474256 4.958999 2.448568 2.447812 7.472088 6.168356 7.337530 1.415751 1.414278 0.000000 3.720834 1.194176 4.961885 6.221618 2.461005 4.238062 6.733776 7.193712 1.437233 3.770527 2.497450 8.047229 8.438776 8.814222 0.000000 2.127093 6.198689 1.104248 2.173110 2.867074 3.075126 3.443274 2.659108 4.155351 4.295189 4.740969 4.609140 4.058928 4.853422 5.204579 0.000000 2.122586 5.832651 1.103292 2.175681 2.590359 3.317158 2.743531 3.380770 3.974307 4.485177 4.757138 4.115421 4.565634 4.857718 4.900303 1.794899 0.000000 2.108832 3.560470 2.632013 4.069675 1.092616 3.357202 4.710380 5.126302 2.194866 3.881690 3.449258 6.112119 6.439964 6.855842 2.716710 2.855836 2.334270 0.000000 2.099066 6.520352 2.670785 2.446512 3.348218 1.091668 3.071876 2.785196 3.891125 2.203223 3.447898 3.817403 3.595763 4.038727 5.326786 3.200322 3.589047 4.205758 0.000000 3.337063 7.314087 2.758100 2.188869 4.186903 3.727518 1.097377 3.451229 5.215637 4.841277 5.496343 2.174218 3.928515 3.440585 6.311271 3.795438 2.584363 4.371012 3.540187 0.000000 3.627084 8.255298 2.749244 2.186916 4.822593 3.710071 3.450728 1.097318 5.885475 4.984148 5.952315 3.926952 2.175979 3.439995 7.156075 2.427464 3.688649 5.134880 3.090439 4.361852 0.000000 3.387947 5.768004 4.695706 4.897620 3.881680 2.157304 5.312837 5.292511 3.442582 1.092100 2.183498 6.027153 6.014357 6.347229 4.673986 5.145408 5.423143 4.972652 2.535337 5.451434 5.416723 0.000000 3.893836 3.585997 5.441116 6.228266 3.435457 3.434378 6.673330 6.941888 2.186201 2.184329 1.093631 7.708893 7.946786 8.290139 2.736712 5.809134 5.826926 4.363007 4.370100 6.474594 6.958466 2.536885 0.000000 5.378413 9.670349 4.714977 3.445410 6.467913 5.301482 2.175064 3.924226 7.397587 6.374900 7.355310 1.094469 3.443461 2.180182 8.612811 5.569332 4.832471 6.779875 4.644940 2.499988 5.021264 6.631610 8.259577 0.000000 5.566234 10.402079 4.711896 3.446140 6.898651 5.294551 3.925640 2.176521 7.887055 6.489624 7.706336 3.444154 1.094377 2.179636 9.251846 4.748478 5.501812 7.296690 4.318860 5.022710 2.502057 6.609790 8.648653 4.347985 0.000000 6.234882 10.995980 5.436366 3.927583 7.542850 5.932006 3.439475 3.439486 8.500243 7.070370 8.289078 2.179273 2.178307 1.094718 9.853871 5.926876 5.930697 7.941767 4.964270 4.342346 4.342904 7.139249 9.202063 2.509681 2.510035 0.000000 C13H11N2(1+) 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 0 184.15249999999997 AuxInfo=1/0/N:14,12,13,10,7,8,11,6,15,3,5,4,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.1/rA:26NN1CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s2s9;s3;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8421143 0.2661811 0.2562772 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= 32733 LenC2= 5758 LenP2D= 19628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.13D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.211876473923 -609.816233579613 0.395642894310 -610.170875711125 -0.354642131512 -610.360870787551 -0.189995076426 -610.387063120282 -0.026192332731 -610.390917031291 -0.003853911009 -610.394199598699 -0.003282567408 -610.394291726079 -0.000092127380 -610.394347032641 -0.000055306563 -610.394358554830 -0.000011522189 -610.394363071779 -0.000004516949 -610.394346293676 0.000016778103 -610.394346410625 -0.000000116949 -610.394346429572 -0.000000018947 -610.394346521445 -0.000000091873 -610.394346557070 -0.000000035626 -610.394346559072 -0.000000002001 -610.394346559111 -0.000000000039 -610.394346559140 -0.000000000029 -610.394346559 19 6.072426624562e+02 -3.084900553675e+03 1.025293982681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 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= 7.62D-15 1.23D-09 XBig12= 4.66D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 2.08D+02 5.29D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 1.40D+00 1.99D-01. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 5.99D-04 2.89D-03. 58 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 1.76D-07 1.12D-04. 7 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 2.02D-11 5.13D-07. 1 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 1.96D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.863 23.917 114.021 -2.680 -1.535 101.472 403.415 74.496 234.019 -10.691 -5.220 199.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.300S Mon Nov 6 13:29:27 2017 -14.28638 -14.17482 -10.15983 -10.15152 -10.14805 -10.12456 -10.11928 -10.11476 -10.10120 -10.06164 -10.04422 -10.04381 -10.03516 -10.03505 -10.03456 -1.12072 -0.99360 -0.95731 -0.91879 -0.91662 -0.86114 -0.81525 -0.80827 -0.79565 -0.76694 -0.70326 -0.68243 -0.66517 -0.66220 -0.64868 -0.61236 -0.60968 -0.60006 -0.58460 -0.55338 -0.54536 -0.54225 -0.52608 -0.51556 -0.50755 -0.50436 -0.48974 -0.45807 -0.45544 -0.45005 -0.44697 -0.43727 -0.43097 -0.42418 -0.36292 -0.35953 -0.28234 -0.26483 -0.18970 -0.17141 -0.16888 -0.15819 -0.10003 -0.08054 -0.07000 -0.06265 -0.05221 -0.04254 -0.03997 -0.02583 -0.01956 -0.00838 -0.00173 0.01036 0.01335 0.02515 0.02973 0.03392 0.05096 0.05863 0.06382 0.07591 0.08820 0.09482 0.10483 0.11486 0.11816 0.13185 0.13715 0.14692 0.15270 0.15728 0.16205 0.17371 0.17935 0.18168 0.19497 0.20191 0.20783 0.21228 0.22063 0.22474 0.23548 0.24099 0.24655 0.25514 0.25651 0.26398 0.27321 0.27701 0.29213 0.29773 0.30485 0.31739 0.33447 0.34460 0.34875 0.35839 0.38526 0.39661 0.39800 0.42391 0.44447 0.44982 0.46459 0.48790 0.49302 0.50575 0.51455 0.53766 0.54833 0.55688 0.59299 0.62069 0.65989 0.68288 0.69390 0.73514 0.74393 0.78679 0.79072 0.79896 0.80638 0.81824 0.84160 0.85803 0.88914 0.91003 0.94101 0.95314 0.97661 0.99102 1.01566 1.03902 1.09868 1.14724 1.17242 1.18450 1.20800 1.23709 1.34377 1.37066 22.10197 22.20488 22.27857 22.38067 22.38749 22.42057 22.42864 22.46205 22.48585 22.51769 22.53142 22.53949 22.64119 31.25739 31.32766 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 N N C C C C C C C C C C C C C H H H H H H H H H H H -0.071800 0.079346 -0.523484 0.394161 -0.244345 -0.100258 -0.345861 -0.375897 0.374521 -0.168619 -0.235639 -0.219049 -0.217995 -0.210533 -0.216087 0.301199 0.269133 0.312665 0.324485 0.245112 0.251038 0.289199 0.311479 0.257299 0.258792 0.261137 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.071800 0.079346 0.046848 0.394161 0.068319 0.224227 -0.100748 -0.124859 0.374521 0.120580 0.075840 0.038251 0.040797 0.050604 -0.216087 1.00000 2.23380715e-01 8.77746859e-01 -2.57234511e-01 2.21862992e+02 2.39170698e+01 1.14020790e+02 -2.67961311e+00 -1.53515284e+00 1.01471925e+02 -14.9343 -6.8473 -0.0006 -0.0004 0.0001 2.1526 6.6512 45.4986 64.6794 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 -6.9535 45.4923 64.6680 125.8420 136.8929 180.3651 233.3954 276.3420 318.4705 369.0793 400.4431 429.2900 453.2051 463.3137 538.8316 554.7228 584.4449 615.1786 633.1466 685.5853 700.6684 711.8649 771.4378 821.8443 835.1603 858.8864 872.3490 918.5521 937.3543 944.0627 972.4334 988.2959 989.7533 1015.1701 1016.2313 1016.5429 1025.6265 1086.8251 1094.0718 1118.3435 1185.2399 1194.3060 1202.6280 1218.4257 1226.8285 1227.4459 1300.5743 1334.1488 1336.8048 1372.6704 1388.7480 1425.5319 1445.0932 1458.3924 1483.6465 1489.9442 1567.8760 1592.6616 1607.7433 1617.7098 2202.5395 3024.1801 3092.2850 3123.6366 3126.0351 3152.9418 3165.9865 3180.3508 3181.4036 3188.0421 3191.9225 3206.3601 5.2153 3.8781 5.2355 8.5864 5.6735 3.9151 4.4609 6.2043 2.1128 4.4874 2.7928 3.3868 3.8403 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