Gaussian 09 GINC-KIMIK2033 CBGUSER 000191939 EM64L-G09RevD.01 19-Oct-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 196.14019999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:7.2,9.1,11.1,12.1/rA:25SOO1O1O1NN2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000191939.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 000191939 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 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 1 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 (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 1 1 1 2 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 2 3 4 6 25 7 7 8 9 10 14 11 15 16 12 17 18 13 19 20 13 21 22 23 24 1.6873 1.4288 1.4212 1.7494 0.975 1.1917 1.3524 1.5158 1.5402 1.5404 1.1266 1.5347 1.1087 1.1055 1.5345 1.1066 1.1083 1.5352 1.1069 1.1072 1.5351 1.1075 1.107 1.1062 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 7 5 6 6 6 9 9 10 8 8 8 11 11 15 8 8 8 12 12 17 9 9 9 13 13 19 10 10 10 13 13 21 11 11 11 12 12 23 1 1 1 1 1 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 25 7 8 8 6 9 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 13 21 22 21 22 22 12 23 24 23 24 24 103.0472 107.0305 98.6488 124.0382 111.1434 109.5311 115.0441 122.3407 120.6395 116.9239 116.634 110.3658 110.0198 107.0794 111.2857 108.9097 109.0709 109.5861 110.4484 110.6027 109.8223 110.4811 105.8473 109.6244 110.6221 110.4303 110.3273 109.9173 105.8652 111.324 109.5503 110.0956 109.8964 109.9372 105.8931 111.3894 110.0257 109.5379 109.9798 109.9139 105.8438 111.5071 109.9052 109.6912 109.8983 109.6893 105.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 3 4 6 2 2 3 3 4 4 1 8 1 1 1 7 7 7 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 8 8 8 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 6 6 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 25 25 25 7 8 7 8 7 8 5 5 9 10 14 9 10 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 13 21 22 13 21 22 13 21 22 12 23 24 12 23 24 12 23 24 11 23 24 11 23 24 11 23 24 -12.1946 120.0203 -126.385 171.5678 -12.1049 63.8904 -119.7823 -76.8218 99.5055 -0.3051 -176.7611 125.7234 -111.0888 7.319 -57.7567 65.4311 -176.1611 -179.1159 59.7661 -57.0751 58.4362 -62.6818 -179.523 -61.8372 177.0448 60.2036 179.0198 57.1336 -59.7305 -58.3329 179.7808 62.9168 61.8453 -60.041 -176.905 -56.3334 -178.0894 65.8478 65.1621 -56.594 -172.6567 -178.4468 59.7971 -56.2656 56.1391 -66.0922 177.9519 178.2017 55.9703 -59.9855 -65.4193 172.3494 56.3935 55.2144 177.3384 -66.4975 176.7692 -61.1068 55.0573 -67.0583 55.0657 171.2297 -55.1251 -177.2531 66.5879 67.1327 -54.9952 -171.1542 -176.7197 61.1524 -55.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5282 LenP2D= 17714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.77D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00093 0.00466 0.00486 0.00505 0.00583 0.00605 0.01833 0.01863 0.02598 0.03180 0.03615 0.03792 0.03986 0.04449 0.04493 0.04748 0.04778 0.04905 0.05373 0.05537 0.05580 0.05998 0.06339 0.06898 0.07750 0.07949 0.08075 0.08119 0.08137 0.08239 0.08593 0.09471 0.10559 0.11960 0.12042 0.13275 0.14286 0.15809 0.16372 0.17676 0.18189 0.21125 0.22192 0.27264 0.27277 0.27768 0.27977 0.28759 0.28872 0.29244 0.30482 0.30535 0.32691 0.32782 0.32854 0.32885 0.32904 0.32918 0.32926 0.32945 0.32990 0.33067 0.36136 0.49061 0.52496 0.58506 1.04324 1.07204 RFO step: Lambda=-5.79383390D-08. 1 2 0.00056057 0.00000035 0.00000042 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A44 A45 A46 A47 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 D67 D68 D69 D70 D71 3.59235 3.06878 3.06803 4.49966 1.88992 2.38482 2.39459 2.82737 2.92797 2.92879 2.08664 2.92582 2.09433 2.08885 2.92576 2.08830 2.09504 2.92401 2.09063 2.09542 2.92316 2.09512 2.09038 2.09037 2.09595 1.85647 1.85844 1.47551 2.05565 2.05240 2.03931 1.87156 1.98882 2.12997 2.16392 2.28579 1.93912 1.93083 1.79624 1.95907 1.92012 1.91165 1.91068 1.89937 1.91977 1.92086 1.93157 1.88116 1.91272 1.91794 1.89925 1.93118 1.92041 1.88187 1.94776 1.90348 1.90885 1.92781 1.91177 1.86212 1.94673 1.90834 1.90408 1.91237 1.92784 1.86248 1.94199 1.91908 1.90770 1.92014 1.90849 1.86477 -1.06150 1.14466 -3.10680 -3.11221 -0.00284 1.32734 -1.84648 -1.26695 1.84242 -0.01747 -3.12613 2.16356 -1.93147 0.10923 -1.01355 1.17461 -3.06787 -3.11060 1.07255 -0.98462 1.00031 -1.09973 3.12629 -1.13309 3.05006 0.99289 3.10615 0.98050 -1.07639 -1.00018 -3.12582 1.10046 1.13802 -0.98762 -3.04452 -0.97322 -3.10789 1.14491 1.11366 -1.02101 -3.05140 -3.09209 1.05643 -0.97396 0.97119 -1.14668 3.10563 3.08887 0.97101 -1.05987 -1.11653 3.04879 1.01792 0.96968 3.10153 -1.13983 3.09030 -1.06102 0.98080 -1.14676 0.98510 3.02692 -0.96780 -3.09904 1.14125 1.14773 -0.98352 -3.02642 -3.08851 1.06343 -0.97947 0.00007 -0.00004 -0.00005 0.00000 0.00000 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00004 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 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00004 -0.00012 0.00013 -0.00001 -0.00013 0.00002 0.00015 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00017 0.00007 -0.00008 -0.00004 0.00001 0.00001 0.00063 -0.00035 -0.00028 0.00031 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00214 0.00212 0.00216 -0.00034 -0.00029 -0.00035 -0.00030 -0.00011 -0.00006 0.00012 0.00006 0.00015 0.00013 0.00015 0.00023 0.00021 0.00022 -0.00001 0.00000 -0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00003 0.00004 0.00008 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00017 0.00000 -0.00024 0.00016 -0.00011 0.00040 -0.00028 -0.00012 0.00023 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00054 -0.00054 -0.00033 0.00053 0.00055 0.00040 0.00041 0.00055 0.00056 0.00007 0.00006 -0.00003 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00007 0.00003 0.00006 0.00001 -0.00003 0.00000 0.00005 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00006 0.00003 0.00004 0.00007 0.00003 0.00004 0.00003 0.00000 0.00001 0.00067 0.00003 -0.00013 0.00019 -0.00001 -0.00011 0.00006 0.00022 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00010 0.00024 -0.00009 -0.00028 0.00017 -0.00011 0.00104 -0.00063 -0.00040 0.00054 -0.00006 -0.00004 0.00001 0.00001 0.00003 0.00005 -0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00160 0.00158 0.00183 0.00019 0.00026 0.00005 0.00011 0.00043 0.00050 0.00019 0.00012 0.00012 0.00006 0.00011 0.00022 0.00016 0.00021 -0.00003 -0.00002 -0.00004 0.00006 0.00007 0.00005 -0.00003 -0.00002 -0.00004 0.00007 0.00007 0.00006 -0.00003 -0.00003 -0.00004 0.00004 0.00005 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 3.59302 3.06881 3.06790 4.49986 1.88991 2.38472 2.39465 2.82759 2.92794 2.92876 2.08664 2.92580 2.09434 2.08885 2.92576 2.08830 2.09504 2.92401 2.09062 2.09542 2.92315 2.09511 2.09038 2.09037 2.09595 1.85650 1.85854 1.47575 2.05556 2.05212 2.03948 1.87145 1.98985 2.12933 2.16351 2.28633 1.93906 1.93078 1.79626 1.95908 1.92015 1.91170 1.91065 1.89942 1.91979 1.92084 1.93157 1.88115 1.91271 1.91796 1.89928 1.93117 1.92039 1.88186 1.94775 1.90346 1.90886 1.92782 1.91178 1.86212 1.94674 1.90833 1.90409 1.91236 1.92785 1.86248 1.94199 1.91909 1.90770 1.92015 1.90848 1.86476 -1.05990 1.14624 -3.10498 -3.11202 -0.00258 1.32738 -1.84636 -1.26652 1.84292 -0.01729 -3.12601 2.16368 -1.93140 0.10934 -1.01332 1.17478 -3.06766 -3.11063 1.07253 -0.98466 1.00037 -1.09966 3.12634 -1.13312 3.05004 0.99285 3.10621 0.98058 -1.07633 -1.00022 -3.12585 1.10042 1.13806 -0.98757 -3.04448 -0.97325 -3.10791 1.14489 1.11365 -1.02101 -3.05139 -3.09212 1.05640 -0.97398 0.97117 -1.14668 3.10564 3.08886 0.97101 -1.05986 -1.11656 3.04877 1.01790 0.96968 3.10155 -1.13982 3.09029 -1.06102 0.98079 -1.14677 0.98510 3.02692 -0.96776 -3.09902 1.14128 1.14775 -0.98351 -3.02640 -3.08850 1.06342 -0.97946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.002983 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.038935e-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 1 1 1 2 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 2 3 4 6 25 7 7 8 9 10 14 11 15 16 12 17 18 13 19 20 13 21 22 23 24 1.901 1.6239 1.6235 2.3811 1.0001 1.262 1.2672 1.4962 1.5494 1.5499 1.1042 1.5483 1.1083 1.1054 1.5482 1.1051 1.1086 1.5473 1.1063 1.1088 1.5469 1.1087 1.1062 1.1062 1.1091 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 7 5 6 6 6 9 9 10 8 8 8 11 11 15 8 8 8 12 12 17 9 9 9 13 13 19 10 10 10 13 13 21 11 11 11 12 12 23 1 1 1 1 1 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 25 7 8 8 6 9 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 13 21 22 21 22 22 12 23 24 23 24 24 106.3681 106.4806 84.5405 117.78 117.594 116.844 107.2323 113.9509 122.038 123.9833 130.9659 111.1033 110.6283 102.9171 112.2463 110.0149 109.5294 109.474 108.826 109.9947 110.0569 110.6707 107.7827 109.5907 109.8901 108.8192 110.6486 110.0311 107.8232 111.5982 109.0613 109.3693 110.4554 109.5362 106.6917 111.5397 109.3396 109.0956 109.5707 110.4571 106.7125 111.2677 109.9552 109.3029 110.0161 109.3485 106.8433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 3 4 6 2 2 3 3 4 4 1 8 1 1 1 7 7 7 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 8 8 8 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 6 6 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 25 25 25 7 8 7 8 7 8 5 5 9 10 14 9 10 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 13 21 22 13 21 22 13 21 22 12 23 24 12 23 24 12 23 24 11 23 24 11 23 24 11 23 -60.8197 65.584 -178.0067 -178.3164 -0.1626 76.0507 -105.7954 -72.5908 105.5631 -1.0012 -179.1138 123.9629 -110.6648 6.2587 -58.0719 67.3004 -175.7761 -178.2241 61.4525 -56.4146 57.3137 -63.0097 179.1233 -64.921 174.7556 56.8886 177.9691 56.1788 -61.6728 -57.3062 -179.0965 63.0519 65.2038 -56.5865 -174.4381 -55.7612 -178.0687 65.5984 63.808 -58.4995 -174.8324 -177.1637 60.5288 -55.804 55.6451 -65.6997 177.9397 176.9795 55.6346 -60.7259 -63.9722 174.6829 58.3224 55.5583 177.7047 -65.3077 177.0614 -60.7921 56.1954 -65.7044 56.442 173.4296 -55.4506 -177.5618 65.3887 65.7599 -56.3513 -173.4009 -176.9588 60.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.14019999999994 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:7.2,9.1,11.1,12.1/rA:25SOO1O1O1NN2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.687298 0.000000 1.428787 2.444768 0.000000 1.421155 2.504249 2.516797 0.000000 2.852483 4.366330 3.089078 3.258205 0.000000 1.749442 2.606779 2.627773 2.596653 2.166528 0.000000 2.724092 3.910660 3.266624 3.330525 1.191669 1.352358 0.000000 2.839219 2.816665 3.798497 3.613064 3.529309 1.515814 2.446017 0.000000 3.943602 3.874044 4.503197 4.960327 4.084458 2.508946 2.962911 1.540181 0.000000 3.813207 3.886792 5.001969 4.090288 4.089640 2.503813 3.024739 1.540359 2.543095 0.000000 5.175738 4.719547 5.837056 6.094258 5.556690 3.858267 4.395644 2.512370 1.534651 2.968165 0.000000 5.078300 4.731748 6.230082 5.412257 5.560048 3.855217 4.436942 2.512975 2.967840 1.534488 2.537907 0.000000 5.771744 5.414639 6.689106 6.394783 5.954231 4.352418 4.765063 2.942425 2.534813 2.535580 1.535155 1.535051 0.000000 2.776321 2.097439 3.752610 3.566117 4.302292 2.137757 3.354361 1.126595 2.183123 2.185392 2.761686 2.765024 3.317257 0.000000 4.406166 4.693755 4.894877 5.344562 3.771209 2.763923 2.674995 2.189676 1.108750 2.820362 2.176804 3.382712 2.824049 3.111740 0.000000 3.866225 3.733103 4.088569 5.097036 4.202514 2.743565 3.252967 2.189213 1.105524 3.506179 2.182798 3.976755 3.496795 2.524773 1.766622 0.000000 3.636932 3.755169 4.984944 3.537002 4.215254 2.738212 3.352939 2.190404 3.507261 1.106570 3.976327 2.181484 3.496945 2.527184 3.827546 4.354439 0.000000 4.282208 4.702637 5.372334 4.510256 3.774235 2.756720 2.743694 2.189246 2.821856 1.108277 3.386678 2.177527 2.828396 3.112758 2.646327 3.826308 1.767287 0.000000 6.026677 5.619705 6.517537 7.039318 6.156854 4.671619 5.032460 3.475973 2.171963 3.966538 1.106947 3.495042 2.176849 3.777705 2.486203 2.515258 5.018331 4.202754 0.000000 5.195377 4.388404 5.845106 6.132832 6.109713 4.187104 4.990732 2.804235 2.179168 3.409380 1.107233 2.844681 2.177585 2.586885 3.093472 2.501292 4.244235 4.091061 1.767079 0.000000 5.092869 4.403470 6.263865 5.408640 6.113922 4.185223 5.030544 2.806089 3.411381 2.178295 2.846009 1.107451 2.178203 2.592030 4.089820 4.248413 2.496464 3.093115 3.853252 2.706870 0.000000 5.883061 5.636959 7.110852 6.012917 6.161290 4.666780 5.093242 3.476378 3.965669 2.171714 3.495251 1.107019 2.177035 3.781733 4.197360 5.017921 2.514389 2.485860 4.330591 3.852410 1.766736 0.000000 6.725717 6.185801 7.646800 7.330749 7.056908 5.397043 5.867433 3.936592 3.492355 3.492749 2.176429 2.176250 1.106236 4.116783 3.833068 4.335323 4.334286 3.837081 2.521180 2.483239 2.483366 2.521581 0.000000 6.187462 6.101564 7.062061 6.778202 5.845014 4.592521 4.686550 3.391979 2.832935 2.834663 2.174734 2.174619 1.107641 4.042015 2.671805 3.836636 3.839187 2.677966 2.479756 3.089024 3.089436 2.479620 1.768079 0.000000 2.278248 0.975002 2.486572 3.187370 4.951199 3.341926 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0.33713 -0.49024 0.52199 -1.51766 0.28178 -0.22285 0.32875 -0.03818 0.02142 0.06465 -0.34896 -0.03022 -0.02726 -0.01630 -0.06542 -0.03135 -0.04960 0.06418 0.08732 0.05446 -0.12933 0.12400 0.12744 -0.02259 0.15124 -0.09951 0.05861 -0.08125 -0.14942 -0.11078 -0.04289 -0.05683 -0.13006 0.00048 0.00567 0.00394 -0.00341 0.00002 -0.00436 0.01329 0.02642 -0.04692 0.00510 0.01496 -0.00409 -0.02692 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74098 1.22749 0.97523 1.00706 1.18964 0.27831 1.79876 1.79813 1.80077 0.20876 0.20861 0.20758 0.72891 0.72635 0.75528 0.42681 0.41169 0.24182 1.13233 0.85946 0.93877 0.93385 1.23586 1.14453 1.08279 0.51885 0.44966 0.33309 1.13255 0.85897 0.96538 1.00094 1.16057 1.17841 1.07369 0.36464 0.41830 0.34652 1.13257 0.85892 0.97074 0.99749 1.19734 1.16728 1.04152 0.38706 0.39974 0.29977 1.13258 0.85895 0.98644 0.90521 1.05421 1.26093 1.04248 0.20466 0.38946 0.34317 1.15961 0.83040 0.84937 0.81789 0.94433 0.91978 1.13082 0.25554 0.14256 0.40141 1.16026 0.82972 0.95620 0.80094 1.08264 0.87530 0.81186 0.05482 0.13052 0.19025 1.17443 0.81403 0.73529 0.57094 0.72374 0.92355 0.91901 -0.10083 0.10477 0.05421 1.17427 0.81421 0.72384 0.63137 0.87216 0.89457 0.90368 0.08888 0.15136 0.18068 1.17427 0.81422 0.72415 0.62957 0.88124 0.92521 0.86393 0.09868 0.20146 0.11528 1.17428 0.81426 0.72295 0.61965 0.86637 0.91122 0.88791 0.08983 0.18917 0.12492 1.17427 0.81426 0.72306 0.61969 0.86151 0.89491 0.90970 0.07528 0.16049 0.16721 1.17428 0.81429 0.72325 0.61813 0.89655 0.90323 0.86540 0.14888 0.17358 0.08089 0.49822 0.22789 0.51042 0.26250 0.51427 0.26826 0.51309 0.25908 0.51091 0.26786 0.51413 0.27397 0.51410 0.28413 0.51368 0.28111 0.51400 0.27351 0.51509 0.27629 0.51350 0.28383 0.46989 0.12259 4.9390 1.9402 2.2743 5.7733 -93.8791 -89.1158 -81.9833 -4.7120 -4.4799 3.8590 -5.5531 -0.7897 6.3428 -4.7120 -4.4799 3.8590 74.5438 4.3277 -5.6936 16.8929 10.2029 1.1488 12.3402 9.3022 10.1782 -13.3004 -2666.6760 -643.1725 -482.9826 -31.6541 34.3498 -31.2782 -16.8286 13.1743 8.6031 -536.0731 -525.3347 -167.9969 25.4961 -20.3527 -25.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.14019999999994 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5;2,3,4,1/E:(2,3)(4,5);(2,3)/CRV:7.2,8.2,9.1;2.1,3.1,4.3/rA:25S3OO1O1O1N2N2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.900991 0.000000 1.623927 2.826805 0.000000 1.623531 2.828557 2.780398 0.000000 3.296586 4.725885 3.925929 3.875071 0.000000 2.381120 2.902099 3.448052 3.434663 2.301124 0.000000 3.118522 4.083207 3.989342 3.950038 1.261994 1.267164 0.000000 3.418782 3.058303 4.482765 4.468206 3.660768 1.496182 2.442069 0.000000 4.519668 4.190049 5.198445 5.789860 4.225403 2.511690 3.036034 1.549414 0.000000 4.378333 3.982926 5.707392 4.986833 4.265079 2.504892 3.097873 1.549851 2.573126 0.000000 5.719373 4.947217 6.445700 6.924354 5.717909 3.864510 4.490446 2.529299 1.548279 2.993620 0.000000 5.610647 4.776371 6.861115 6.274875 5.747590 3.861383 4.532871 2.531450 2.996073 1.548248 2.554088 0.000000 6.348302 5.563363 7.357943 7.281995 6.143153 4.364906 4.894930 2.962893 2.560281 2.558995 1.547318 1.546869 0.000000 3.154461 2.226057 4.180193 4.245106 4.349081 2.048523 3.244508 1.104204 2.188856 2.182999 2.809634 2.807435 3.371608 0.000000 5.013813 5.020895 5.691026 6.194616 3.912474 2.762418 2.800883 2.176508 1.108270 2.830431 2.191435 3.396929 2.840962 3.092809 0.000000 4.356325 4.094797 4.692183 5.814277 4.308741 2.739483 3.281558 2.189470 1.105373 3.526671 2.197106 3.996107 3.521616 2.508472 1.788406 0.000000 4.102524 3.726008 5.603153 4.374090 4.373493 2.727198 3.376960 2.188293 3.525444 1.105080 3.992561 2.196577 3.520030 2.497717 3.831792 4.357173 0.000000 4.883321 4.845095 6.170173 5.431581 3.955728 2.755843 2.868947 2.177081 2.830936 1.108647 3.396041 2.191358 2.840689 3.088852 2.636516 3.832957 1.788935 0.000000 6.564578 5.877802 7.120675 7.857131 6.309438 4.677207 5.142829 3.488051 2.177125 3.994426 1.106311 3.515983 2.194220 3.817332 2.506423 2.527417 5.037744 4.216506 0.000000 5.638420 4.545837 6.301143 6.865860 6.243113 4.171360 5.029823 2.807666 2.183000 3.413651 1.108849 2.841989 2.184315 2.634824 3.101530 2.503298 4.233642 4.084344 1.777121 0.000000 5.523259 4.350579 6.746709 6.176349 6.272179 4.168992 5.070165 2.810475 3.417229 2.182472 2.842801 1.108691 2.184250 2.633294 4.086113 4.239082 2.501189 3.101113 3.854251 2.681913 0.000000 6.401519 5.631015 7.754371 6.861828 6.353790 4.671645 5.204542 3.489866 3.996009 2.177446 3.515929 1.106180 2.193748 3.814172 4.216167 5.040392 2.528647 2.505509 4.360919 3.853869 1.777129 0.000000 7.273804 6.296846 8.261925 8.194974 7.245149 5.408914 5.993678 3.960395 3.516885 3.516360 2.187717 2.188104 1.106175 4.186436 3.851119 4.359857 4.359272 3.851540 2.539013 2.498371 2.498787 2.540375 0.000000 6.789840 6.274381 7.801977 7.684548 6.021498 4.591374 4.836324 3.390265 2.842306 2.842176 2.181506 2.181702 1.109130 4.065949 2.673975 3.853258 3.853494 2.674685 2.501106 3.095373 3.095614 2.500888 1.778986 0.000000 2.395915 1.000101 2.989540 3.028347 5.531044 3.865247 5.003454 4.044335 5.123626 4.913973 5.792277 5.611055 6.425510 3.149684 5.989537 4.946557 4.569896 5.806751 6.700084 5.270246 5.060994 6.431197 7.082195 7.194768 0.000000 1.1180741 0.3721018 0.3417111 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5187 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1042.41616349852 -1042.58717065553 -0.171007157008 -1042.49837650306 0.088794152474 -1041.76719555301 0.731180950043 -1041.76724234284 -0.000046789828 -1042.19044249961 -0.423200156765 -1042.24397016466 -0.053527665055 -1039.02175598234 3.222214182325 -1042.85361924503 -3.831863262693 -1042.87607056078 -0.022451315747 -1043.04078637009 -0.164715809311 -1043.08954963846 -0.048763268367 -1043.09177340563 -0.002223767177 -1043.09321063602 -0.001437230385 -1043.09326043575 -0.000049799728 -1043.09329769773 -0.000037261987 -1043.09330136434 -0.000003666607 -1043.09330175603 -0.000000391688 -1043.09330180942 -0.000000053393 -1043.09330181167 -0.000000002246 -1043.09330181213 -0.000000000457 -1043.09330181215 -0.000000000021 -1043.09330181 22 1.041158447695e+03 -4.529864433080e+03 1.408188713349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94315520e+00 7.63344427e-01 8.94782074e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.111102212 0.003222366 0.027443185 0.040197915 0.049813131 0.009120009 -0.121729894 -0.097161851 0.140566793 -0.080707938 0.075740380 -0.179558698 -0.104991201 -0.050553496 -0.024440960 0.067238128 0.008115662 0.006759629 0.094346334 0.019596095 0.010597532 -0.000983155 0.002032733 0.000713597 -0.002813489 -0.005826729 0.004281492 -0.003506401 0.001365205 -0.006715514 0.005387929 -0.002063109 0.005683855 0.004647407 0.003744871 -0.006029262 0.008040022 0.001125165 -0.000222232 -0.000757264 -0.014035530 -0.007240526 -0.000789917 0.002258110 -0.002289011 -0.001402202 0.001620565 0.000885732 -0.001098764 0.001140589 0.001524511 -0.000196337 -0.001347968 0.003027067 -0.000380333 -0.000427059 0.000181861 -0.000885937 0.001931131 -0.000308432 -0.000747180 0.000664325 0.001684509 -0.000418989 -0.000112588 -0.000283486 0.000489906 0.000499758 0.000256723 -0.001323606 -0.001204043 -0.000418766 -0.008717247 -0.000137713 0.014780392 0.179558698 0.042414056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.20448839450 -1043.20458332872 -0.000094934224 -1043.20448492813 0.000098400595 -1043.20457861602 -0.000093687889 -1043.20458349111 -0.000004875095 -1043.20458760893 -0.000004117824 -1043.20460721320 -0.000019604267 -1043.20460696427 0.000000248933 -1043.20460663457 0.000000329701 -1043.20460588150 0.000000753069 -1043.20460750200 -0.000001620503 -1043.20460755372 -0.000000051716 -1043.20460755982 -0.000000006104 -1043.20460755996 -0.000000000138 -1043.20460755999 -0.000000000032 -1043.20460755998 0.000000000007 -1043.20460756000 -0.000000000020 -1043.20460756 17 1.039243417772e+03 -4.371232655180e+03 1.330985591102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.286252 -18.861652 -18.795001 -18.787743 -18.787598 -14.190984 -14.130803 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0.695859 0.699466 0.700754 0.735230 0.761834 0.799582 0.807539 0.825512 0.842996 0.886390 0.904066 0.930045 0.938519 0.954854 0.973172 0.979327 1.071188 1.083571 1.090063 1.140756 1.149930 1.160005 1.165022 1.182752 1.206647 1.276732 1.297757 1.324678 1.368614 1.399464 1.471930 1.568430 1.635638 5.029011 5.031796 5.083071 7.123378 22.425801 22.560694 22.565787 22.627181 22.643683 22.646758 31.223349 31.440338 41.350786 41.373879 41.434063 41.442998 191.317958 121.098131 29.116797 29.120111 29.118681 29.118663 22.045943 22.045354 15.958033 15.957322 15.957358 15.958290 15.958308 15.958407 18.406936 17.469170 17.474746 17.479566 2.553145 2.614313 2.428124 2.771642 2.899332 1.447323 1.597456 1.405486 2.106496 2.637496 1.369323 1.909688 1.662335 1.527767 1.874451 1.723689 2.236810 1.159887 1.017361 1.117537 2.626195 2.026074 1.372501 1.381081 2.110395 1.181803 1.376116 1.121663 1.807209 1.694955 1.130237 1.734264 2.090103 1.918955 2.330707 2.368507 2.484989 2.564478 2.847357 2.554921 3.231510 3.270492 2.997846 2.421011 1.584456 0.996797 1.285518 1.201669 1.440005 1.165783 1.174687 1.038225 1.492463 1.550466 1.856205 1.314593 1.429474 1.500331 1.233824 1.215941 1.035116 1.217052 2.350825 1.784919 1.211788 1.519241 1.538999 1.676389 1.546905 1.493240 1.563439 1.772952 2.235051 2.242713 2.095758 2.420904 2.285904 2.784042 2.461632 2.466078 2.706973 2.442619 2.641542 2.246950 2.372504 2.573568 2.508688 2.425848 2.449159 2.321404 2.381087 2.033968 2.495419 2.132339 2.560055 2.126250 2.220480 2.364785 2.745324 2.489814 2.789956 2.491117 3.061842 2.760592 2.953727 3.064043 3.110839 2.823633 2.903465 2.985521 3.150449 2.946170 2.567955 2.618203 2.853286 2.627047 2.808710 2.801802 2.767871 3.413646 4.140842 3.785736 4.599433 3.016580 3.004550 3.394425 4.831347 4.967074 13.815857 13.861803 13.852847 29.589040 57.422577 57.413478 57.412986 57.370103 57.386260 57.379476 80.096202 80.048564 105.860969 105.858998 105.846647 105.851215 495.040722 1.039243417772D+03 PT3759.800S 2017-10-19T14:59:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C H H H H H H H H H H H H 1.267816 -0.629192 -0.499968 -0.452425 -0.178086 -0.451701 0.107495 0.080861 -0.435018 -0.428018 -0.400552 -0.400384 -0.398488 0.273894 0.227076 0.217467 0.227830 0.221228 0.211897 0.201767 0.205206 0.212491 0.208619 0.202668 0.407517 0.00000 -14.19098 -14.13080 -9.98236 -9.92812 -9.92693 -9.91830 -9.91757 -9.91308 -7.87704 -5.89735 -5.89647 -5.89222 -1.12505 -0.98740 -0.95929 -0.90847 -0.89366 -0.79165 -0.72204 -0.70058 -0.63479 -0.61398 -0.57982 -0.54183 -0.52524 -0.49988 -0.48216 -0.47816 -0.46153 -0.44053 -0.42040 -0.41556 -0.40779 -0.40616 -0.39110 -0.37569 -0.36393 -0.36311 -0.33991 -0.32985 -0.31877 -0.30550 -0.30345 -0.29165 -0.28156 -0.27868 -0.27253 -0.25836 -0.24466 -0.23383 -0.18759 -0.12774 -0.10138 -0.02857 0.01970 0.03639 0.04998 0.07843 0.08027 0.08720 0.09836 0.09958 0.10256 0.12244 0.14692 0.15903 0.16283 0.16628 0.17127 0.17761 0.18517 0.18791 0.20381 0.20722 0.22004 0.24294 0.26287 0.26940 0.27830 0.29336 0.29664 0.32849 0.33850 0.34003 0.34934 0.37447 0.38892 0.40211 0.40455 0.42552 0.43270 0.43592 0.44683 0.46115 0.46929 0.47517 0.50923 0.52965 0.54013 0.54540 0.58439 0.60913 0.61548 0.64820 0.65333 0.66208 0.68138 0.69586 0.69947 0.70075 0.73523 0.76183 0.79958 0.80754 0.82551 0.84300 0.88639 0.90407 0.93005 0.93852 0.95485 0.97317 0.97933 1.07119 1.08357 1.09006 1.14076 1.14993 1.16000 1.16502 1.18275 1.20665 1.27673 1.29776 1.32468 1.36861 1.39946 1.47193 1.56843 1.63564 5.02901 5.03180 5.08307 7.12338 22.42580 22.56069 22.56579 22.62718 22.64368 22.64676 31.22335 31.44034 41.35079 41.37388 41.43406 41.44300 191.31796 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28625 -18.86165 -18.79500 -18.78774 -18.78760 -14.19098 -14.13080 -9.98236 -9.92812 -9.92693 -9.91830 -9.91757 -9.91308 -7.87704 -5.89735 -5.89647 -5.89222 -1.12505 -0.98740 -0.95929 -0.90847 -0.89366 -0.79165 -0.72204 -0.70058 -0.63479 -0.61398 -0.57982 -0.54183 -0.52524 -0.49988 -0.48216 -0.47816 -0.46153 -0.44053 -0.42040 -0.41556 -0.40779 -0.40616 -0.39110 -0.37569 -0.36393 -0.36311 -0.33991 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74125 1.22705 0.98081 1.00398 1.20543 0.58840 1.79558 1.79579 1.79454 0.21014 0.21074 0.20912 0.66775 0.66318 0.66966 0.42878 0.52279 0.27364 1.13262 0.85927 0.95936 0.96171 1.06022 1.01986 1.26241 0.46330 0.36045 0.54661 1.13290 0.85886 0.98681 1.01125 1.12392 1.14062 0.97867 0.43461 0.46930 0.36542 1.13290 0.85886 0.98695 1.01111 1.11075 1.12507 1.00732 0.42724 0.46122 0.37907 1.13283 0.85871 1.00617 0.92413 0.96430 1.15573 1.14345 0.24249 0.34857 0.37778 1.15998 0.83009 0.90377 0.77362 0.98273 0.87104 0.99030 0.24480 0.03501 0.26440 1.15988 0.83027 0.92143 0.69500 1.02490 0.93031 0.89924 0.12088 0.12095 0.22185 1.17443 0.81399 0.74318 0.59740 0.73106 0.92403 0.92222 -0.03876 0.12574 0.06620 1.17429 0.81423 0.72545 0.63907 0.86733 0.88459 0.90878 0.09480 0.14327 0.17122 1.17430 0.81423 0.72598 0.63521 0.88124 0.92269 0.85635 0.11344 0.18351 0.11555 1.17429 0.81427 0.72296 0.62941 0.85965 0.91023 0.88674 0.09185 0.18139 0.12343 1.17429 0.81428 0.72312 0.62886 0.85315 0.89206 0.91185 0.07423 0.15249 0.16921 1.17429 0.81429 0.72280 0.62806 0.89363 0.89968 0.86342 0.14593 0.16466 0.08812 0.50368 0.18769 0.51119 0.27629 0.51233 0.25575 0.51209 0.25100 0.51120 0.27855 0.51328 0.26992 0.51233 0.27916 0.51230 0.27822 0.51334 0.26984 0.51416 0.27249 0.51283 0.28861 0.47447 0.14968 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 S O O O O N N C C C C C C H H H H H H H H H H H H 1.011362 -0.625820 -0.502368 -0.500497 -0.154158 -0.055740 0.075280 -0.059482 -0.423041 -0.422483 -0.394241 -0.393529 -0.394877 0.308632 0.212517 0.231920 0.236911 0.210247 0.216801 0.208514 0.209487 0.216818 0.213349 0.198554 0.375843 0.00000 2.87527844e+00 3.66431765e-01 1.04853778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3082 0.9314 0.2665 7.3722 -99.3031 -83.4139 -87.4026 -3.5351 -0.5661 2.4719 -9.2632 6.6259 2.6373 -3.5351 -0.5661 2.4719 143.1690 21.8325 -33.6862 15.4754 5.4499 -8.7687 37.5805 3.5585 9.0619 -13.8443 -3354.5372 -683.5906 -559.2628 56.3263 97.4984 -20.3044 -12.5133 97.5234 -30.1970 -615.7136 -661.9372 -196.2255 28.5598 -18.4618 1.2402 0 -1043.2046076 4.93E-9 2.106E-5 -6.8869789,4.9262245,1.9607545,-2.6282233,-0.4208883,1.8378214 C01 [X(C6H12N2O4S1)] 2.8752784 0.3664318 0.1048538 @ -0.000081141 -0.000020582 -0.000014240 0.000045337 0.000063468 0.000029617 0.000044104 -0.000013154 -0.000012060 0.000026816 -0.000010546 0.000060617 -0.000031481 -0.000039488 -0.000006768 -0.000037952 -0.000037945 0.000012747 0.000049389 0.000014336 0.000013516 -0.000004449 0.000017224 0.000012595 0.000023809 0.000006001 0.000002449 0.000008269 0.000011867 0.000000588 -0.000013433 -0.000004743 -0.000009324 -0.000018381 -0.000004879 -0.000011577 0.000003420 0.000009437 -0.000011914 0.000002540 -0.000002024 -0.000000117 0.000003629 -0.000001572 -0.000003855 0.000005629 -0.000002536 -0.000000656 -0.000011972 -0.000001170 -0.000000902 -0.000007664 -0.000000273 -0.000003061 0.000008644 0.000005028 -0.000009481 0.000007655 0.000003324 -0.000006209 -0.000002056 0.000001388 -0.000006893 -0.000007570 0.000006925 -0.000010927 -0.000000411 0.000005365 -0.000014609 -0.000002006 0.000005578 -0.000012495 -0.000010725 -0.000011028 0.000002961 196.14019999999994 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5;2,3,4,1/E:(2,3)(4,5);(2,3)/CRV:7.2,8.2,9.1;2.1,3.1,4.3/rA:25S3OO1O1O1N2N2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000191939 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.14019999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5;2,3,4,1/E:(2,3)(4,5);(2,3)/CRV:7.2,8.2,9.1;2.1,3.1,4.3/rA:25S3OO1O1O1N2N2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14886.inp" -scrdir="/scratch/" chk=000191939-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 000191939 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 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 1 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 (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| 0.000352 0.000105 0.062392 0.022546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.401791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.7990259638 162 372 162 55 55 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 25 25 25 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 0 196.14019999999994 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5;2,3,4,1/E:(2,3)(4,5);(2,3)/CRV:7.2,8.2,9.1;2.1,3.1,4.3/rA:25S3OO1O1O1N2N2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.900992 0.000000 1.623926 2.826805 0.000000 1.623531 2.828557 2.780398 0.000000 3.296586 4.725886 3.925929 3.875071 0.000000 2.381120 2.902099 3.448052 3.434663 2.301125 0.000000 3.118522 4.083207 3.989342 3.950038 1.261995 1.267164 0.000000 3.418781 3.058303 4.482765 4.468206 3.660768 1.496181 2.442068 0.000000 4.519668 4.190049 5.198446 5.789860 4.225403 2.511690 3.036034 1.549414 0.000000 4.378334 3.982927 5.707393 4.986833 4.265080 2.504892 3.097874 1.549851 2.573126 0.000000 5.719373 4.947217 6.445700 6.924353 5.717909 3.864510 4.490445 2.529299 1.548279 2.993620 0.000000 5.610648 4.776372 6.861115 6.274875 5.747590 3.861383 4.532871 2.531450 2.996073 1.548247 2.554087 0.000000 6.348303 5.563364 7.357943 7.281995 6.143153 4.364906 4.894930 2.962894 2.560280 2.558995 1.547317 1.546870 0.000000 3.154462 2.226058 4.180193 4.245106 4.349082 2.048523 3.244507 1.104204 2.188856 2.182998 2.809633 2.807435 3.371608 0.000000 5.013813 5.020895 5.691026 6.194616 3.912475 2.762418 2.800883 2.176508 1.108270 2.830431 2.191434 3.396928 2.840962 3.092809 0.000000 4.356325 4.094797 4.692183 5.814277 4.308742 2.739483 3.281558 2.189470 1.105373 3.526671 2.197106 3.996106 3.521615 2.508472 1.788406 0.000000 4.102524 3.726008 5.603153 4.374089 4.373493 2.727198 3.376960 2.188293 3.525444 1.105081 3.992561 2.196577 3.520031 2.497717 3.831792 4.357172 0.000000 4.883321 4.845095 6.170172 5.431581 3.955728 2.755843 2.868946 2.177081 2.830936 1.108647 3.396040 2.191357 2.840689 3.088851 2.636516 3.832957 1.788935 0.000000 6.564577 5.877801 7.120675 7.857131 6.309438 4.677206 5.142828 3.488051 2.177124 3.994425 1.106311 3.515983 2.194219 3.817332 2.506423 2.527417 5.037744 4.216506 0.000000 5.638421 4.545837 6.301143 6.865860 6.243114 4.171360 5.029823 2.807667 2.183000 3.413651 1.108849 2.841990 2.184315 2.634825 3.101530 2.503298 4.233643 4.084344 1.777121 0.000000 5.523260 4.350579 6.746709 6.176349 6.272178 4.168992 5.070165 2.810475 3.417228 2.182471 2.842800 1.108691 2.184250 2.633294 4.086113 4.239081 2.501188 3.101112 3.854250 2.681913 0.000000 6.401519 5.631015 7.754371 6.861827 6.353789 4.671644 5.204541 3.489866 3.996008 2.177445 3.515929 1.106180 2.193748 3.814171 4.216167 5.040391 2.528647 2.505509 4.360919 3.853869 1.777129 0.000000 7.273804 6.296846 8.261925 8.194973 7.245148 5.408914 5.993678 3.960395 3.516884 3.516360 2.187717 2.188103 1.106175 4.186435 3.851119 4.359857 4.359271 3.851539 2.539013 2.498371 2.498786 2.540374 0.000000 6.789840 6.274381 7.801976 7.684547 6.021498 4.591373 4.836323 3.390265 2.842305 2.842175 2.181506 2.181702 1.109130 4.065949 2.673975 3.853257 3.853494 2.674685 2.501106 3.095373 3.095614 2.500888 1.778986 0.000000 2.395916 1.000101 2.989540 3.028347 5.531045 3.865247 5.003455 4.044336 5.123626 4.913974 5.792277 5.611056 6.425511 3.149685 5.989538 4.946558 4.569896 5.806751 6.700084 5.270247 5.060995 6.431197 7.082195 7.194768 0.000000 C6H12N2O4S 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 0 196.14019999999994 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5;2,3,4,1/E:(2,3)(4,5);(2,3)/CRV:7.2,8.2,9.1;2.1,3.1,4.3/rA:25S3OO1O1O1N2N2CCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s6;s8;s8;s9;s10;s11s12;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1180741 0.3721018 0.3417111 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= 5671 NPrTT= 28274 LenC2= 5187 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1042.47247209413 -1042.17746893744 0.295003156692 -1038.08783337470 4.089635562734 -1041.73442159986 -3.646588225151 -1042.50769013460 -0.773268534748 -1042.84416403170 -0.336473897099 -1042.56147518627 0.282688845436 -1043.05224218511 -0.490766998844 -1043.15344090171 -0.101198716598 -1043.18893043746 -0.035489535755 -1043.20014761324 -0.011217175775 -1043.20380364347 -0.003656030230 -1043.20429595797 -0.000492314506 -1043.20451314709 -0.000217189121 -1043.20452086858 -0.000007721486 -1043.20452658023 -0.000005711650 -1043.20459668346 -0.000070103227 -1043.20455997253 0.000036710930 -1043.20459442400 -0.000034451471 -1043.20459719383 -0.000002769827 -1043.20459736306 -0.000000169235 -1043.20459742292 -0.000000059857 -1043.20459744148 -0.000000018561 -1043.20459744206 -0.000000000576 -1043.20459744222 -0.000000000166 -1043.20459744225 -0.000000000031 -1043.20459744226 -0.000000000012 -1043.20459744224 0.000000000025 -1043.20459744 28 1.039243329709e+03 -4.371232371633e+03 1.330985418518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338959. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 1.72D+03 3.68D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 2.19D+03 1.47D+01. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 1.29D+01 7.71D-01. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 2.22D-02 4.19D-02. 50 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 7.70D-06 3.61D-04. 10 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 6.01D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 7.54D-15 1.28D-09 XBig12= 8.02D-14 5.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.858 -12.428 139.108 0.368 -2.445 102.470 539.905 -221.007 659.757 14.587 -33.727 254.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.500S 2017-10-19T15:04:18.000+02:00 -88.28627 -18.86165 -18.79501 -18.78775 -18.78760 -14.19099 -14.13081 -9.98235 -9.92812 -9.92693 -9.91829 -9.91756 -9.91308 -7.87705 -5.89736 -5.89648 -5.89223 -1.12505 -0.98740 -0.95929 -0.90848 -0.89367 -0.79164 -0.72204 -0.70058 -0.63480 -0.61399 -0.57982 -0.54183 -0.52524 -0.49988 -0.48216 -0.47816 -0.46154 -0.44051 -0.42040 -0.41556 -0.40779 -0.40617 -0.39110 -0.37569 -0.36394 -0.36311 -0.33990 -0.32985 -0.31877 -0.30550 -0.30345 -0.29165 -0.28157 -0.27868 -0.27253 -0.25836 -0.24466 -0.23383 -0.18759 -0.12774 -0.10139 -0.02857 0.01966 0.03640 0.04998 0.07843 0.08026 0.08720 0.09836 0.09959 0.10256 0.12246 0.14692 0.15903 0.16284 0.16628 0.17128 0.17762 0.18517 0.18791 0.20381 0.20722 0.22004 0.24294 0.26287 0.26940 0.27830 0.29337 0.29663 0.32851 0.33854 0.34002 0.34934 0.37449 0.38893 0.40211 0.40449 0.42552 0.43270 0.43591 0.44682 0.46115 0.46925 0.47514 0.50921 0.52965 0.54012 0.54541 0.58439 0.60912 0.61548 0.64819 0.65332 0.66208 0.68138 0.69588 0.69946 0.70076 0.73523 0.76183 0.79959 0.80752 0.82552 0.84293 0.88638 0.90405 0.93006 0.93852 0.95485 0.97314 0.97933 1.07116 1.08357 1.09007 1.14076 1.14993 1.16000 1.16502 1.18274 1.20665 1.27673 1.29777 1.32464 1.36862 1.39948 1.47193 1.56839 1.63565 5.02897 5.03179 5.08304 7.12334 22.42581 22.56070 22.56579 22.62719 22.64369 22.64676 31.22334 31.44033 41.35078 41.37387 41.43406 41.44299 191.31794 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 S O O O O N N C C C C C C H H H H H H H H H H H H 1.011103 -0.625767 -0.502294 -0.500426 -0.154147 -0.055676 0.075263 -0.059516 -0.422944 -0.422508 -0.394285 -0.393298 -0.395074 0.308667 0.212477 0.231882 0.236936 0.210227 0.216827 0.208520 0.209421 0.216769 0.213381 0.198606 0.375853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N N C C C C C C 1.011103 -0.249913 -0.502294 -0.500426 -0.154147 -0.055676 0.075263 0.249151 0.021415 0.024656 0.031062 0.032893 0.016913 0.00000 -2.84571611e+00 -5.52195524e-01 9.39616412e-02 1.83857716e+02 -1.24276431e+01 1.39108293e+02 3.67784509e-01 -2.44527115e+00 1.02470020e+02 -22.0685 -0.0025 -0.0014 -0.0008 2.6844 7.3160 15.7487 26.4185 39.9403 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 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 8.0659 23.8536 39.9341 65.9164 76.5214 91.3605 110.8969 137.3696 149.1416 217.8911 230.6713 275.2255 281.5753 327.4139 345.1093 362.2653 396.1847 406.1458 451.6478 473.0640 493.2455 499.2761 687.2873 772.9510 786.4536 828.9582 840.6826 862.6700 892.7071 894.0991 922.1179 927.5401 991.4675 1014.5390 1043.6104 1057.3327 1072.1897 1109.3074 1144.4655 1190.7088 1194.0688 1245.7223 1252.3946 1256.9980 1310.6236 1315.5388 1320.3760 1335.1051 1343.4474 1344.0616 1357.8434 1461.1929 1462.5002 1463.5245 1470.4390 1477.9457 1578.8879 2976.9125 2980.5676 2981.1676 2984.6883 2986.2725 3040.4373 3042.0530 3044.9736 3051.7666 3058.6570 3069.6348 3488.9020 6.4610 4.1617 8.2916 6.8077 5.8489 3.1511 6.8120 1.6146 4.9769 1.7868 3.5440 7.1051 8.4929 2.2004 6.3805 4.4646 5.0475 4.8917 5.3094 4.9408 1.6954 8.5298 5.1433 2.7373 1.4296 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