Gaussian 09 GINC-KIMIK2067 CBGUSER 000253249 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19584.inp" -scrdir="/scratch/" chk=000253249.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 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 15.9949146 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 12 12 13 13 14 9 11 24 11 5 6 11 15 7 16 17 8 10 9 18 19 9 12 13 20 14 21 14 22 23 1.2126 1.3782 0.995 1.2055 1.5391 1.5135 1.5182 1.1265 1.5255 1.1101 1.1083 1.4053 1.4018 1.5114 1.1091 1.119 1.4953 1.4036 1.3977 1.0903 1.3961 1.0953 1.3988 1.0905 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 11 5 5 5 6 6 11 4 4 4 7 7 16 4 4 8 5 5 5 9 9 18 6 6 9 1 1 7 6 6 13 2 2 3 8 8 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 6 11 15 11 15 15 7 16 17 16 17 17 8 10 10 9 18 19 18 19 19 9 12 12 7 8 8 13 20 20 3 4 4 14 21 21 14 22 22 13 23 23 112.985 112.1482 110.2324 108.5044 108.6418 108.971 108.2604 111.4682 108.8709 110.3144 110.0484 110.0398 105.9441 121.0454 119.1002 119.8544 112.1416 111.0841 110.2343 109.9677 108.0782 105.0548 121.8692 119.6499 118.4806 121.4494 121.7938 116.7489 120.0336 120.0705 119.8948 119.9003 108.8238 131.273 120.3757 118.8974 120.7267 120.2927 119.7521 119.9552 119.7904 120.0425 120.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 24 24 6 6 6 11 11 11 15 15 15 5 5 11 11 15 15 5 5 6 6 15 15 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 18 18 19 19 6 6 12 12 6 6 9 9 6 6 20 20 8 8 21 21 10 10 22 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 7 16 17 7 16 17 7 16 17 8 10 8 10 8 10 2 3 2 3 2 3 9 18 19 9 18 19 9 18 19 9 12 9 12 13 20 13 20 1 8 1 8 1 8 1 7 1 7 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 1.5306 -179.0151 50.1347 -71.4474 172.6977 -71.0524 167.3655 51.5106 170.5557 48.9736 -66.8813 -21.9929 157.9665 100.105 -79.9356 -142.1429 37.8165 -137.6358 41.7347 99.1083 -81.5212 -19.0943 160.2762 -56.2984 -179.8035 64.1688 64.5978 -58.9074 -174.9351 -179.019 57.4759 -58.5518 -0.9166 179.2713 179.1243 -0.6878 -179.4778 0.9139 0.4821 -179.1262 -147.6204 33.3818 -23.4913 157.5109 90.6701 -88.3277 176.1822 -4.8237 -4.0035 174.9906 0.4226 -179.6806 -179.3959 0.5009 -0.0061 -179.9894 179.6028 -0.3804 0.0516 179.9194 -179.8433 0.0246 -0.2614 179.8709 179.7218 -0.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5168 LenP2D= 18214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.83D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00587 0.00692 0.01188 0.01392 0.01703 0.01979 0.02077 0.02090 0.02093 0.02111 0.02115 0.02129 0.02699 0.03412 0.04128 0.04303 0.04584 0.04856 0.05422 0.05575 0.06709 0.08296 0.08471 0.09449 0.11701 0.14370 0.15483 0.15962 0.15999 0.16010 0.16128 0.17929 0.20653 0.21987 0.22481 0.22918 0.24084 0.24894 0.25470 0.26643 0.27198 0.28500 0.29163 0.31010 0.31278 0.31763 0.31981 0.32617 0.32744 0.32781 0.32889 0.34208 0.34765 0.34782 0.34960 0.40319 0.41552 0.44563 0.45568 0.45784 0.46503 0.48007 0.49466 0.76521 1.00812 RFO step: Lambda=-1.78103368D-08. 1 2 0.00024527 0.00000005 0.00000008 0.00000006 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 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 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 D61 D62 D63 D64 D65 D66 2.39308 2.65205 1.88238 2.36131 2.92327 2.90763 2.89588 2.08848 2.91828 2.09173 2.08819 2.69525 2.67459 2.87814 2.08549 2.09358 2.83875 2.68547 2.66685 2.07022 2.65754 2.06960 2.67806 2.07055 2.06967 1.90936 1.95270 1.95221 1.91673 1.90795 1.88316 1.84689 1.96419 1.88286 1.91851 1.91007 1.91290 1.87287 2.11132 2.09236 2.07950 1.96835 1.94737 1.90474 1.88826 1.88050 1.87099 2.12851 2.08863 2.06605 2.12017 2.11505 2.04776 2.10737 2.08043 2.09537 2.12548 1.93020 2.22751 2.10774 2.05197 2.12347 2.09706 2.09028 2.09585 2.08607 2.09954 2.09757 0.04592 -3.09660 0.85763 -1.25126 2.99501 -1.28974 2.88455 0.84764 2.94831 0.83942 -1.19750 -0.38997 2.74687 1.78228 -1.36406 -2.50023 0.63661 -2.67455 0.46604 1.43609 -1.70650 -0.58783 2.55276 -0.93940 -3.06894 1.14989 1.15383 -0.97572 -3.04008 -3.07994 1.07371 -0.99065 -0.01353 3.13095 3.13278 -0.00593 -3.13315 0.01530 0.00378 -3.13096 -2.63415 0.52869 -0.47163 2.69120 1.54581 -1.57453 3.10654 -0.05623 -0.03790 3.08251 0.00530 -3.13867 -3.13352 0.00570 -0.00090 3.13770 3.13378 -0.01081 -0.00239 3.13885 -3.14150 -0.00027 0.00016 -3.14107 -3.13842 0.00353 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00005 0.00004 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00009 0.00008 0.00004 0.00008 0.00006 0.00002 0.00013 0.00011 0.00008 -0.00008 -0.00005 -0.00011 -0.00008 -0.00014 -0.00010 -0.00081 -0.00078 -0.00080 -0.00078 -0.00081 -0.00078 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00005 0.00006 0.00005 -0.00004 0.00001 -0.00008 -0.00003 0.00000 0.00002 0.00004 0.00005 -0.00011 -0.00013 -0.00012 -0.00014 -0.00012 -0.00014 0.00013 0.00015 0.00009 0.00011 0.00000 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00007 0.00001 -0.00003 0.00004 -0.00013 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00014 0.00002 -0.00015 -0.00009 0.00014 0.00012 -0.00004 -0.00007 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00017 -0.00024 0.00007 0.00010 0.00009 -0.00002 0.00001 0.00000 0.00018 0.00020 0.00019 -0.00008 -0.00010 -0.00015 -0.00018 -0.00006 -0.00009 0.00043 0.00036 0.00041 0.00033 0.00022 0.00015 -0.00001 -0.00005 -0.00002 -0.00001 -0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00005 0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00006 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 0.00009 0.00002 -0.00001 0.00001 -0.00017 -0.00001 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00018 0.00003 -0.00020 -0.00005 0.00018 0.00012 -0.00007 -0.00009 0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00021 0.00017 0.00017 0.00013 0.00006 0.00007 0.00002 0.00030 0.00031 0.00027 -0.00016 -0.00015 -0.00027 -0.00026 -0.00020 -0.00019 -0.00037 -0.00042 -0.00040 -0.00044 -0.00059 -0.00064 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00013 -0.00015 -0.00013 -0.00014 -0.00015 -0.00016 0.00018 0.00020 0.00015 0.00017 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00005 -0.00001 -0.00006 -0.00003 2.39305 2.65214 1.88240 2.36130 2.92329 2.90746 2.89586 2.08854 2.91824 2.09173 2.08818 2.69524 2.67460 2.87815 2.08549 2.09359 2.83877 2.68545 2.66682 2.07022 2.65753 2.06960 2.67804 2.07054 2.06966 1.90918 1.95272 1.95201 1.91668 1.90813 1.88329 1.84682 1.96410 1.88289 1.91851 1.91009 1.91292 1.87289 2.11132 2.09242 2.07944 1.96837 1.94734 1.90476 1.88829 1.88047 1.87097 2.12847 2.08867 2.06604 2.12015 2.11507 2.04777 2.10739 2.08043 2.09534 2.12541 1.93019 2.22758 2.10773 2.05197 2.12348 2.09706 2.09025 2.09587 2.08607 2.09953 2.09759 0.04576 -3.09681 0.85780 -1.25109 2.99514 -1.28968 2.88462 0.84766 2.94861 0.83973 -1.19723 -0.39014 2.74672 1.78201 -1.36432 -2.50043 0.63642 -2.67492 0.46562 1.43570 -1.70695 -0.58842 2.55212 -0.93939 -3.06897 1.14988 1.15383 -0.97575 -3.04009 -3.07988 1.07373 -0.99061 -0.01356 3.13095 3.13274 -0.00594 -3.13316 0.01533 0.00378 -3.13091 -2.63428 0.52854 -0.47176 2.69106 1.54566 -1.57470 3.10672 -0.05604 -0.03775 3.08268 0.00529 -3.13867 -3.13349 0.00573 -0.00087 3.13775 3.13377 -0.01080 -0.00235 3.13885 -3.14148 -0.00027 0.00012 -3.14109 -3.13849 0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001007 0.000245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.471077e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 12 12 13 13 14 9 11 24 11 5 6 11 15 7 16 17 8 10 9 18 19 9 12 13 20 14 21 14 22 23 1.2664 1.4034 0.9961 1.2496 1.5469 1.5386 1.5324 1.1052 1.5443 1.1069 1.105 1.4263 1.4153 1.523 1.1036 1.1079 1.5022 1.4211 1.4112 1.0955 1.4063 1.0952 1.4172 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 11 5 5 5 6 6 11 4 4 4 7 7 16 4 4 8 5 5 5 9 9 18 6 6 9 1 1 7 6 6 13 2 2 3 8 8 14 10 10 14 12 12 13 2 4 4 4 4 4 4 5 5 5 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 24 24 6 6 6 11 11 11 15 15 15 5 5 11 11 15 15 5 5 6 6 15 15 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 18 18 19 19 6 6 12 12 6 6 9 9 6 6 20 20 8 8 21 21 10 10 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 7 16 17 7 16 17 7 16 17 8 10 8 10 8 10 2 3 2 3 2 3 9 18 19 9 18 19 9 18 19 9 12 9 12 13 20 13 20 1 8 1 8 1 8 1 7 1 7 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 2.6312 -177.4223 49.1385 -71.692 171.6015 -73.8969 165.2726 48.5662 168.9255 48.095 -68.6114 -22.3437 157.3841 102.1173 -78.1549 -143.2527 36.475 -153.2405 26.7021 82.2821 -97.7754 -33.6804 146.2621 -53.8234 -175.8371 65.8837 66.1093 -55.9044 -174.1835 -176.4673 61.519 -56.7602 -0.7749 179.3901 179.4953 -0.3396 -179.5161 0.8767 0.2166 -179.3905 -150.9256 30.2917 -27.0227 154.1946 88.5687 -90.2141 177.9916 -3.2219 -2.1714 176.6151 0.3035 -179.8328 -179.5373 0.3264 -0.0514 179.7769 179.5524 -0.6193 -0.1367 179.8428 -179.9948 -0.0152 0.0094 -179.9702 -179.8184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175035 0.000000 4.806058 2.238105 0.000000 4.186381 2.356888 2.484522 0.000000 3.595731 3.577341 3.008606 1.539112 0.000000 3.635041 3.215180 3.212317 1.513535 2.533004 0.000000 2.380644 4.425048 3.073442 2.532729 1.525523 2.923654 0.000000 2.370040 4.417068 3.767732 2.541532 2.871042 1.405276 2.560220 0.000000 1.212643 4.993578 3.788802 2.975513 2.519858 2.535667 1.511431 1.495295 0.000000 4.797919 3.407867 4.048200 2.513834 3.804320 1.401761 4.323997 2.429181 3.813773 0.000000 4.887593 1.378230 1.205479 1.518247 2.508022 2.462707 3.099829 3.397755 3.727306 3.184236 0.000000 2.811962 5.470738 4.918461 3.824692 4.256022 2.428254 3.841185 1.403597 2.491517 2.797469 4.593714 0.000000 5.022944 4.692615 5.130303 3.803162 4.928253 2.424772 5.178278 2.800871 4.295622 1.397650 4.433980 2.417946 0.000000 4.207227 5.587014 5.501510 4.318175 5.112615 2.804836 4.987805 2.429225 3.783059 2.425375 5.017872 1.396142 1.398817 0.000000 5.132186 2.360532 3.301449 1.126469 2.176766 2.160611 3.489321 3.375343 3.943932 2.671072 2.155407 4.528991 4.031130 4.791933 0.000000 3.745361 4.354361 4.088372 2.169446 1.110124 2.868173 2.172722 3.110445 2.814996 4.021410 3.453298 4.361933 5.047563 5.189344 2.420647 0.000000 4.473723 3.612015 3.076114 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4.196692 2.171679 5.002663 3.441164 4.728363 1.095515 3.201042 3.914533 2.177239 3.444254 2.497670 4.404827 4.877543 6.017286 5.253417 0.000000 2.466880 6.311403 5.834147 4.737850 4.897215 3.438360 4.176085 2.158604 2.665101 3.913705 5.515916 1.095186 3.445101 2.189571 5.490016 4.959048 5.957954 4.731611 4.606402 5.009161 0.000000 6.155345 5.006405 6.198354 4.731065 5.952815 3.445816 6.305350 3.927263 5.428748 2.174247 5.263290 3.433520 1.095688 2.183018 4.764004 6.021842 6.863141 7.268719 6.614711 2.503869 4.357445 0.000000 4.898997 6.427218 6.794430 5.480360 6.232799 3.941824 6.012497 3.450780 4.685609 3.443908 6.163269 2.175124 2.183692 1.095223 5.904268 6.252200 7.296273 6.792374 6.383548 4.349387 2.533770 2.517008 0.000000 6.807899 0.996112 2.395935 3.286504 4.477045 3.951951 5.147928 5.062668 5.643729 4.046810 1.972408 6.019819 5.193612 6.081790 3.406454 5.325118 4.471502 6.133487 4.707364 3.593238 6.931890 5.635173 7.036773 0.000000 0.8983627 0.6929606 0.4438377 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5156 LenP2D= 18124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.748900372603 -649.713764448317 0.035135924286 -649.938398199222 -0.224633750905 -649.915424356949 0.022973842273 -650.012545129644 -0.097120772695 -650.030982704504 -0.018437574859 -650.031537911833 -0.000555207330 -650.031656299159 -0.000118387326 -650.031662088505 -0.000005789346 -650.031741553710 -0.000079465205 -650.031741230355 0.000000323355 -650.031741829838 -0.000000599483 -650.031741880709 -0.000000050871 -650.031741887234 -0.000000006525 -650.031741887777 -0.000000000543 -650.031741887832 -0.000000000055 -650.031741887839 -0.000000000007 -650.031741888 17 6.476668901688e+02 -3.261164214735e+03 1.092055120955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73183083e-01 -1.46501061e+00 6.27125870e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.051043700 0.056937538 -0.018043797 -0.007726544 -0.028094254 0.011407942 -0.008071166 0.045272112 -0.055131823 -0.007592438 0.000342782 0.016573781 -0.006185407 0.001495302 0.007378113 -0.006026069 -0.003615012 0.004123940 -0.011474821 0.011383713 -0.006892946 0.000350023 0.006328810 -0.000908259 -0.043078907 -0.043899933 0.014599818 -0.002172651 -0.005412419 0.000919518 0.004283517 -0.033225991 0.043160249 0.010542948 0.005266580 -0.003484215 0.001547342 -0.012464660 0.000985676 0.010565643 0.002208752 -0.003278503 0.001926764 0.005434034 -0.013670695 0.000736837 -0.000966155 -0.002074898 0.000914637 -0.001094086 -0.000781178 0.004327075 -0.002371362 0.000018792 0.003545507 -0.002070826 0.005725329 -0.002936435 -0.001812573 0.001504753 -0.001365372 0.000997448 0.000249123 0.001281286 -0.003423207 0.000324234 0.003967528 -0.001033427 -0.000994122 0.001597002 0.003816834 -0.001710833 0.056937538 0.017067644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.043624643912 -650.043650373429 -0.000025729517 -650.043650532231 -0.000000158802 -650.043650521912 0.000000010319 -650.043650581894 -0.000000059982 -650.043650585866 -0.000000003971 -650.043650585963 -0.000000000098 -650.043650586004 -0.000000000041 -650.043650585983 0.000000000022 -650.043650586 9 6.469373443332e+02 -3.237898170624e+03 1.080872878321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.825671 -18.783102 -18.751426 -10.053333 -9.987700 -9.945503 -9.941668 -9.926544 -9.925634 -9.920506 -9.920240 -9.918108 -9.918067 -9.902771 -1.031935 -0.952211 -0.945952 -0.805182 -0.759216 -0.707370 -0.689915 -0.672014 -0.604058 -0.573572 -0.569227 -0.533397 -0.498637 -0.462946 -0.459678 -0.443266 -0.427220 -0.421445 -0.407342 -0.395044 -0.389988 -0.378574 -0.367687 -0.360135 -0.355094 -0.348485 -0.333413 -0.325744 -0.308191 -0.303860 -0.299850 -0.290907 -0.256165 -0.240058 -0.232279 -0.199522 -0.098938 -0.072300 -0.047123 -0.009781 0.025861 0.078917 0.086096 0.095061 0.110060 0.115390 0.124152 0.124280 0.140291 0.149162 0.155388 0.161568 0.165011 0.180213 0.186060 0.195426 0.200596 0.210397 0.219339 0.228423 0.234608 0.258097 0.268978 0.275481 0.281790 0.290207 0.307381 0.311037 0.320498 0.328884 0.336663 0.348505 0.360603 0.361776 0.377068 0.379515 0.391142 0.397681 0.401411 0.416714 0.423697 0.432811 0.437785 0.450537 0.471352 0.480439 0.490754 0.494845 0.513594 0.535037 0.544381 0.566414 0.569280 0.583930 0.605237 0.617963 0.644005 0.673943 0.690719 0.704206 0.740030 0.764936 0.778054 0.799281 0.814073 0.819326 0.827662 0.857864 0.870399 0.920298 0.925657 0.946618 0.957722 0.975124 0.994521 1.014138 1.036747 1.079837 1.102689 1.124568 1.138258 1.171101 1.189542 1.213320 1.233150 1.317090 1.364141 1.372843 1.465423 1.589192 1.685428 1.704212 22.277017 22.433284 22.500889 22.565492 22.578471 22.581244 22.649437 22.672981 22.685950 22.694431 22.775583 41.443374 41.521191 41.557550 29.116009 29.116839 29.117020 15.957158 15.955597 15.955928 15.954259 15.952552 15.955752 15.955563 15.954140 15.954174 15.957735 15.955086 2.511149 2.855950 2.619185 1.491053 1.453603 1.625467 1.584128 1.640107 1.740208 1.493955 1.541947 1.610431 1.397993 1.332046 1.431034 1.382176 1.958437 1.541998 1.337348 1.383017 1.521319 1.430086 1.715969 1.540759 1.997665 1.458621 1.354294 1.328853 1.505921 1.598198 1.585993 2.328504 1.950676 1.368194 1.662410 2.332166 1.760945 2.033704 1.716682 1.735479 1.570480 1.279497 1.693706 1.424287 1.411366 1.592832 1.464006 1.190132 1.375151 1.252115 1.294621 1.566272 1.577216 1.377712 1.336251 1.690859 1.508830 1.665141 1.244161 1.236033 1.525079 1.319765 1.395785 1.644179 1.255908 1.613112 1.740075 1.644234 1.726843 1.892182 1.846690 1.699970 1.686199 1.848008 2.072016 1.596072 2.205029 1.998695 2.051007 1.920267 1.945765 2.247270 1.989969 2.278119 2.297214 2.274756 1.932780 2.083718 2.221455 2.164024 2.085951 1.848451 2.673953 2.090437 2.927990 2.847074 2.373027 2.470809 2.526892 2.487764 2.573740 2.504678 2.618881 2.526123 2.589167 2.415763 2.466500 2.788448 2.788475 3.051284 2.834519 2.910015 2.888549 2.839852 3.002877 3.061220 2.919348 2.902481 2.903454 2.669903 2.686971 2.811054 2.728490 2.686282 2.956177 2.823872 2.704744 2.949559 2.930103 4.872982 5.182912 5.205179 57.412837 57.398688 57.413764 57.403597 57.409111 57.409321 57.399500 57.379692 57.394511 57.395043 57.385427 105.853575 105.842133 105.842857 6.469373443332D+02 PT1549.300S 2018-02-15T07:02:53.000+01:00 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 O O O C C C C C C C C C C C H H H H H H H H H H -0.179869 -0.419640 -0.189972 -0.328158 -0.487464 0.397786 -0.549466 0.106008 0.061569 -0.403023 0.161863 -0.365957 -0.226089 -0.239283 0.276791 0.233785 0.225508 0.247048 0.285509 0.263659 0.280477 0.235603 0.240071 0.373243 0.00000 -9.94550 -9.94167 -9.92654 -9.92563 -9.92051 -9.92024 -9.91811 -9.91807 -9.90277 -1.03194 -0.95221 -0.94595 -0.80518 -0.75922 -0.70737 -0.68992 -0.67201 -0.60406 -0.57357 -0.56923 -0.53340 -0.49864 -0.46295 -0.45968 -0.44327 -0.42722 -0.42145 -0.40734 -0.39504 -0.38999 -0.37857 -0.36769 -0.36014 -0.35509 -0.34849 -0.33341 -0.32574 -0.30819 -0.30386 -0.29985 -0.29091 -0.25617 -0.24006 -0.23228 -0.19952 -0.09894 -0.07230 -0.04712 -0.00978 0.02586 0.07892 0.08610 0.09506 0.11006 0.11539 0.12415 0.12428 0.14029 0.14916 0.15539 0.16157 0.16501 0.18021 0.18606 0.19543 0.20060 0.21040 0.21934 0.22842 0.23461 0.25810 0.26898 0.27548 0.28179 0.29021 0.30738 0.31104 0.32050 0.32888 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0.85936 0.95451 0.89107 1.19952 1.07135 1.17189 0.43830 0.30213 0.39695 1.13254 0.85914 0.97822 0.84848 1.08360 1.20592 1.08604 0.36060 0.37570 0.28805 1.17425 0.81400 0.72052 0.67199 0.85945 0.91674 0.87806 0.05600 0.10161 0.13060 1.17427 0.81425 0.71979 0.66706 0.92959 0.83478 0.89932 0.23089 0.04548 0.16011 1.17441 0.81378 0.75477 0.43387 0.86895 0.92793 0.77664 -0.15018 -0.14547 0.17260 1.17422 0.81416 0.72196 0.66153 0.87187 0.91515 0.90958 0.09570 0.19011 0.17697 1.17435 0.81377 0.74989 0.50173 0.91239 0.89972 0.79717 -0.10824 -0.06166 0.20117 1.17464 0.81373 0.79139 0.37567 0.89740 0.88464 0.67252 0.08750 0.07619 0.16880 1.17437 0.81402 0.75312 0.55232 0.91913 0.92523 0.77624 0.09970 0.12532 0.24186 1.17472 0.81384 0.81051 0.26156 0.77594 0.78137 0.85122 0.16176 0.06485 0.13246 1.17440 0.81399 0.75649 0.56194 0.91551 0.94351 0.74525 0.11756 0.11190 0.21307 1.17444 0.81412 0.75857 0.52983 0.90668 0.93796 0.75105 0.00732 0.13139 0.21518 1.17441 0.81414 0.75469 0.54114 0.92864 0.91159 0.76751 0.14428 -0.02397 0.22463 0.51046 0.21085 0.51261 0.25875 0.51213 0.26034 0.50857 0.24378 0.50097 0.21312 0.51403 0.22533 0.50928 0.20767 0.51529 0.25152 0.51502 0.24765 0.47184 0.14884 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 O O O C C C C C C C C C C C H H H H H H H H H H -0.219385 -0.417458 -0.218297 -0.323226 -0.475540 0.372695 -0.531247 0.119721 0.057541 -0.381329 0.171766 -0.353609 -0.226537 -0.237060 0.278697 0.228641 0.227529 0.247650 0.285911 0.260642 0.283055 0.233186 0.237328 0.379326 0.00000 -5.02270575e-01 -1.59769691e+00 6.47360010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2766 -4.0609 1.6454 4.5638 -75.8040 -83.0433 -81.5622 -4.3339 -2.5821 5.8071 4.3325 -2.9068 -1.4257 -4.3339 -2.5821 5.8071 25.8248 -53.3994 -6.2840 -20.2415 -35.3459 -7.5747 -2.0492 -3.8175 -0.6133 -10.8468 -1569.8561 -1343.1065 -283.6055 51.4028 -20.9820 -61.6861 36.9372 -3.3764 6.4640 -459.6039 -341.3475 -255.0407 52.3536 39.5123 30.7415 0 -650.0436506 5.106E-9 1.806E-5 3.2211298,-2.161136,-1.0599938,-3.222175,-1.9197182,4.3174632 C01 [X(C11H10O3)] -0.5022706 -1.5976969 0.64736 @ -0.000012001 -0.000014015 0.000013208 0.000000038 -0.000037746 0.000008172 0.000000206 -0.000004038 -0.000001143 0.000069950 -0.000035861 -0.000044131 -0.000014015 0.000017064 0.000003138 -0.000050593 0.000025383 0.000016920 0.000010272 -0.000000036 0.000009449 0.000019556 -0.000013174 -0.000000828 0.000016757 -0.000005900 -0.000005019 0.000014202 -0.000002689 -0.000007414 0.000003038 0.000076715 0.000001487 -0.000003195 -0.000008642 0.000002765 -0.000010062 0.000000651 -0.000001116 -0.000008639 -0.000005915 0.000005850 -0.000018638 -0.000003955 0.000010990 0.000000750 -0.000001183 -0.000000447 0.000002997 0.000001923 0.000000483 0.000003120 -0.000002225 0.000006197 0.000004588 0.000004452 -0.000004136 -0.000004203 -0.000001965 -0.000005632 0.000001317 -0.000004879 0.000005705 -0.000011497 -0.000002551 -0.000004255 -0.000005583 -0.000005891 0.000001933 -0.000008367 0.000024479 -0.000012177 180.11589999999995 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253249 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20221.inp" -scrdir="/scratch/" chk=000253249-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 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 15.9949146 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 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 (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| 0.000103 0.000037 0.011314 0.002426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.873883e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.0442580136 160 376 160 50 50 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 24 24 24 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.225038 0.000000 4.991359 2.319076 0.000000 4.279236 2.414687 2.499563 0.000000 3.690840 3.731673 2.957263 1.546930 0.000000 3.707127 3.122220 3.367589 1.538650 2.556279 0.000000 2.436707 4.560956 3.136387 2.570851 1.544287 2.960584 0.000000 2.414597 4.348013 3.959535 2.580737 2.902785 1.426266 2.583984 0.000000 1.266364 5.009130 3.928853 3.013448 2.554548 2.560999 1.523045 1.502202 0.000000 4.864545 3.242252 4.248451 2.557470 3.843574 1.415334 4.375383 2.450252 3.843855 0.000000 5.021275 1.403407 1.249550 1.532433 2.550714 2.505151 3.205058 3.472052 3.813918 3.230386 0.000000 2.838537 5.354360 5.165774 3.880476 4.305033 2.461769 3.879140 1.421092 2.511019 2.819036 4.680920 0.000000 5.082500 4.502496 5.384553 3.862188 4.982042 2.456995 5.237994 2.831589 4.333085 1.411234 4.500917 2.439316 0.000000 4.244678 5.424917 5.776609 4.385160 5.171705 2.846604 5.041128 2.457991 3.814287 2.451350 5.104823 1.406311 1.417167 0.000000 5.212343 2.438854 3.256138 1.105177 2.184900 2.152676 3.513462 3.389169 3.964681 2.685267 2.119699 4.558349 4.061566 4.831977 0.000000 3.854090 4.481046 4.036674 2.160937 1.106897 2.873330 2.178942 3.133738 2.852342 4.036093 3.474002 4.403158 5.080067 5.234455 2.417044 0.000000 4.555595 3.846115 2.909966 2.186093 1.105022 3.505319 2.179639 3.964810 3.499570 4.704867 2.714050 5.379697 5.939293 6.223750 2.579567 1.781590 0.000000 2.577397 5.564434 4.020133 3.533664 2.203673 3.972034 1.103596 3.455252 2.141719 5.382366 4.198016 4.626606 6.191375 5.879530 4.356778 2.513391 2.550325 0.000000 2.929685 4.315191 2.447483 2.857764 2.175719 3.340592 1.107873 3.067429 2.139059 4.690028 2.921174 4.310743 5.574925 5.422166 3.887260 3.088372 2.484853 1.779996 0.000000 5.832648 2.778996 4.353419 2.742605 4.196693 2.171680 5.002663 3.441165 4.728364 1.095515 3.201042 3.914533 2.177238 3.444254 2.497670 4.404827 4.877543 6.017287 5.253418 0.000000 2.466880 6.311404 5.834147 4.737851 4.897215 3.438360 4.176084 2.158605 2.665101 3.913706 5.515916 1.095186 3.445102 2.189571 5.490016 4.959048 5.957955 4.731611 4.606402 5.009162 0.000000 6.155345 5.006405 6.198355 4.731066 5.952816 3.445816 6.305350 3.927263 5.428748 2.174246 5.263291 3.433520 1.095688 2.183018 4.764004 6.021842 6.863142 7.268719 6.614711 2.503870 4.357445 0.000000 4.898997 6.427217 6.794430 5.480360 6.232799 3.941824 6.012496 3.450780 4.685609 3.443907 6.163269 2.175123 2.183692 1.095223 5.904267 6.252199 7.296273 6.792373 6.383547 4.349387 2.533770 2.517007 0.000000 6.807899 0.996112 2.395934 3.286505 4.477045 3.951951 5.147928 5.062667 5.643730 4.046810 1.972408 6.019819 5.193612 6.081790 3.406453 5.325118 4.471501 6.133488 4.707364 3.593237 6.931890 5.635174 7.036772 0.000000 C11H10O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,10,12,5,7,6,8,4,9,11,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.1,14.1/rA:24O1OO1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s6;s2s3s4;s8;s10;s12s13;s4;s5;s5;s7;s7;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8983625 0.6929605 0.4438377 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= 5460 NPrTT= 28290 LenC2= 5156 LenP2D= 18124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.759708481349 -649.656441900574 0.103266580775 -649.922439437525 -0.265997536952 -649.967463988668 -0.045024551143 -650.037497421973 -0.070033433305 -650.042562663474 -0.005065241500 -650.043516183404 -0.000953519930 -650.043617967022 -0.000101783618 -650.043629924424 -0.000011957402 -650.043631384148 -0.000001459725 -650.043675381085 -0.000043996937 -650.043675588968 -0.000000207883 -650.043675522818 0.000000066150 -650.043675621612 -0.000000098794 -650.043675630651 -0.000000009039 -650.043675630867 -0.000000000216 -650.043675630893 -0.000000000027 -650.043675630901 -0.000000000007 -650.043675631 18 6.469372284657e+02 -3.237898044050e+03 1.080872881940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 3.46D+02 1.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.07D+02 1.96D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 3.91D-01 5.54D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.78D-04 9.42D-04. 54 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 2.94D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 5.00D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.06D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.619 -5.835 147.958 -8.107 -6.667 75.415 249.835 2.004 313.803 -23.473 -37.415 134.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043S 2018-02-15T07:07:19.000+01:00 -18.82566 -18.78310 -18.75143 -10.05333 -9.98770 -9.94551 -9.94167 -9.92655 -9.92564 -9.92051 -9.92024 -9.91811 -9.91807 -9.90277 -1.03193 -0.95221 -0.94595 -0.80519 -0.75922 -0.70737 -0.68991 -0.67201 -0.60406 -0.57357 -0.56923 -0.53340 -0.49864 -0.46295 -0.45968 -0.44327 -0.42722 -0.42144 -0.40734 -0.39504 -0.38999 -0.37857 -0.36769 -0.36014 -0.35509 -0.34848 -0.33341 -0.32574 -0.30819 -0.30386 -0.29985 -0.29090 -0.25616 -0.24006 -0.23228 -0.19952 -0.09894 -0.07230 -0.04712 -0.00978 0.02586 0.07891 0.08610 0.09505 0.11006 0.11539 0.12415 0.12428 0.14029 0.14917 0.15539 0.16157 0.16501 0.18021 0.18607 0.19544 0.20061 0.21040 0.21934 0.22843 0.23462 0.25812 0.26899 0.27549 0.28180 0.29024 0.30738 0.31105 0.32051 0.32888 0.33667 0.34851 0.36060 0.36177 0.37704 0.37953 0.39113 0.39767 0.40141 0.41672 0.42369 0.43282 0.43776 0.45052 0.47134 0.48044 0.49076 0.49485 0.51358 0.53505 0.54437 0.56642 0.56928 0.58391 0.60523 0.61797 0.64400 0.67395 0.69072 0.70419 0.74004 0.76494 0.77806 0.79929 0.81408 0.81930 0.82765 0.85787 0.87041 0.92030 0.92566 0.94662 0.95773 0.97514 0.99452 1.01414 1.03676 1.07982 1.10269 1.12457 1.13827 1.17112 1.18955 1.21332 1.23316 1.31711 1.36415 1.37284 1.46542 1.58919 1.68543 1.70421 22.27702 22.43329 22.50089 22.56549 22.57847 22.58124 22.64943 22.67298 22.68595 22.69443 22.77558 41.44338 41.52120 41.55755 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 O O O C C C C C C C C C C C H H H H H H H H H H -0.219379 -0.417471 -0.218300 -0.323508 -0.475407 0.372932 -0.531236 0.119690 0.057538 -0.381360 0.171865 -0.353732 -0.226549 -0.237053 0.278732 0.228625 0.227535 0.247635 0.285901 0.260629 0.283073 0.233190 0.237330 0.379322 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 O O O C C C C C C C C C C C -0.219379 -0.038149 -0.218300 -0.044776 -0.019247 0.372932 0.002301 0.119690 0.057538 -0.120731 0.171865 -0.070660 0.006640 0.000276 0.00000 -5.76217761e-01 -1.56807341e+00 6.58015959e-01 1.38619442e+02 -5.83484872e+00 1.47957864e+02 -8.10729907e+00 -6.66711062e+00 7.54154985e+01 -13.6771 0.0006 0.0008 0.0009 6.7639 12.2101 33.0785 50.7743 91.5378 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 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 33.0494 50.7332 91.5344 129.6635 188.3687 224.4729 283.6465 291.6855 330.4876 398.2949 429.8300 445.6271 490.8902 504.5632 541.5151 564.3912 607.1329 622.9781 668.8099 687.1138 721.6597 761.7465 777.3475 813.9500 836.3496 888.4848 902.6000 929.7219 980.3031 1007.9849 1027.3878 1034.7110 1040.4855 1044.5455 1102.3319 1122.4336 1161.6671 1173.2812 1193.0319 1201.5209 1237.1474 1247.5111 1289.1298 1305.5602 1309.2396 1341.3006 1363.3625 1387.3233 1436.7680 1441.4448 1467.2730 1473.6879 1572.6881 1590.2487 1616.6698 1660.3688 2997.1588 3001.3544 3028.2302 3061.5135 3074.6106 3130.2348 3142.1778 3153.4471 3167.2711 3508.1852 10.8563 6.2599 5.0670 5.1314 3.4734 3.6286 4.0425 4.2122 6.1020 3.0525 4.3043 4.9282 3.6507 4.4971 4.0884 3.1473 2.1389 1.9914 4.6879 3.6049 3.5131 2.8224 1.6599 2.8477 3.2504 2.2193 1.6710 2.7134 1.3956 1.3499 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