Gaussian 09 GINC-KIMIK2077 CBGUSER 000097158 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29802.inp" -scrdir="/scratch/" chk=000097158.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097158 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 5 5 9 10 11 11 14 15 7 8 16 17 9 18 19 10 20 21 22 23 24 25 12 13 26 15 27 15 28 1.2561 1.256 1.4674 1.4699 1.4004 1.3681 1.3518 1.4173 1.5237 1.5239 1.0956 1.0967 1.528 1.0956 1.0973 1.5271 1.0974 1.0957 1.0972 1.096 1.0973 1.0971 1.4009 1.3905 1.0861 1.3904 1.0868 1.3856 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 9 9 10 11 1 1 2 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 3 3 4 11 11 13 12 12 15 4 4 15 5 5 13 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 14 2 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 12 12 13 26 26 15 27 27 15 28 28 13 14 14 116.3626 119.4442 117.427 117.5932 121.8188 119.088 119.0932 110.1721 109.8806 109.8156 109.8798 109.8211 107.2233 111.6343 109.8302 109.1916 109.7072 109.3225 107.0414 111.4166 109.2171 109.8853 109.4135 109.7367 107.0687 110.6151 109.1494 111.7546 110.0219 108.2191 107.0096 110.5732 110.719 109.6105 108.022 110.1916 107.669 119.935 118.4543 121.6106 119.1201 121.4518 119.4226 119.7321 118.3006 121.967 124.0395 113.5065 122.4541 121.036 121.0595 117.9045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 1 1 2 2 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 4 4 11 11 26 26 12 12 27 27 4 4 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 7 22 23 7 22 23 8 24 25 8 24 25 4 12 4 12 3 12 15 28 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 15 27 15 27 5 14 5 14 5 13 5 13 52.7189 -68.4696 173.3674 -156.8123 81.9992 -36.1639 -53.0368 -172.725 68.6385 155.8833 36.1951 -82.4414 -119.9808 59.9993 30.1802 -149.8397 179.9686 -0.0108 0.0006 -179.9991 0.0097 -179.9824 179.9753 -0.0168 55.3432 177.2584 -65.6516 176.5464 -61.5384 55.5516 -65.7448 56.1704 173.2604 -55.5682 65.4176 -177.4128 -176.7719 -55.7861 61.3836 65.5165 -173.4977 -56.328 -52.7381 67.9323 -175.4699 -174.7242 -54.0538 62.544 68.1805 -171.1491 -54.5513 53.2349 174.5334 -68.0971 -67.636 53.6625 171.032 175.1655 -63.536 53.8334 -179.9669 0.8912 0.0129 -179.129 -0.0045 -179.8236 179.1551 -0.664 -179.9975 -0.0051 -0.1852 179.8072 179.9997 0.0074 -0.0007 -179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6112 LenP2D= 20697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00480 0.00673 0.00730 0.01239 0.01447 0.01557 0.01995 0.02044 0.02157 0.02215 0.02232 0.02269 0.02342 0.02442 0.02823 0.04118 0.04369 0.04564 0.04972 0.05044 0.05648 0.05944 0.06206 0.06908 0.08055 0.08066 0.08107 0.08324 0.09100 0.09209 0.09338 0.10043 0.12031 0.12559 0.15601 0.15939 0.16030 0.16100 0.16769 0.22256 0.22412 0.23097 0.24489 0.25000 0.25020 0.25180 0.26923 0.28208 0.29093 0.29599 0.30115 0.33754 0.33899 0.33978 0.33997 0.34026 0.34062 0.34164 0.34170 0.34178 0.34262 0.34555 0.34802 0.35198 0.35284 0.35422 0.41476 0.41843 0.45046 0.45669 0.47341 0.48086 0.49756 0.53502 0.56189 0.78448 0.81046 RFO step: Lambda=-2.42600300D-07. 1 2 3 0.00163698 0.00000126 0.00000000 0.00000467 0.00000461 0.00000461 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A48 A49 A50 A51 A52 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 D72 D73 D74 D75 D76 2.45514 2.45290 2.79469 2.80650 2.61004 2.61993 2.54877 2.75187 2.92307 2.92386 2.08960 2.09747 2.92798 2.09141 2.09242 2.92086 2.09212 2.09071 2.09851 2.07744 2.07701 2.09883 2.72570 2.63741 2.06263 2.68231 2.06592 2.67541 2.06781 1.98308 2.17732 2.12176 2.08124 2.15909 2.06013 2.06397 1.93057 1.92396 1.90670 1.92974 1.90744 1.86407 1.93581 1.93206 1.91735 1.90002 1.90207 1.87524 1.93769 1.91927 1.92971 1.90190 1.90118 1.87267 1.93297 1.88919 1.93330 1.90668 1.92642 1.87376 1.93162 1.87971 1.88606 1.95156 1.91346 1.89985 2.02514 2.15120 2.10684 2.08220 2.12332 2.07763 2.07836 2.12344 2.08138 2.14194 2.04733 2.09391 2.10165 2.10578 2.07576 1.00277 -1.08702 -3.13691 -2.09062 2.10277 0.05287 -1.00265 -3.14075 1.09266 2.09246 -0.04564 -2.09540 3.07462 -0.07250 -0.01515 3.12092 -3.14127 0.00570 0.00171 3.14095 0.00204 3.14056 -3.14019 -0.00166 0.93620 3.04729 -1.16769 3.07584 -1.09626 0.97195 -1.16413 0.94696 3.01517 -0.93792 1.16824 -3.05014 -3.07418 -0.96802 1.09678 1.16197 -3.01505 -0.95025 -0.95683 1.12245 -3.10431 -3.08672 -1.00744 1.04898 1.15610 -3.04781 -0.99139 0.95578 3.05140 -1.12306 -1.16062 0.93500 3.04373 3.08471 -1.10285 1.00587 3.14016 -0.01016 -0.00721 3.12565 0.00130 3.13973 -3.13179 0.00663 -3.13886 0.00575 0.00582 -3.13275 3.13708 -0.00754 -0.00210 3.13647 0.00005 0.00006 -0.00014 0.00003 0.00006 0.00007 -0.00006 -0.00011 0.00003 0.00003 0.00000 0.00001 0.00007 0.00000 0.00003 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00007 0.00007 0.00001 -0.00004 0.00001 0.00014 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00036 0.00011 -0.00001 0.00014 -0.00009 -0.00032 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00007 -0.00029 0.00005 0.00003 0.00003 0.00006 0.00005 0.00001 -0.00009 0.00008 0.00000 -0.00008 0.00001 0.00014 0.00001 0.00049 -0.00033 -0.00018 0.00009 0.00000 0.00001 -0.00001 -0.00019 0.00002 0.00001 -0.00002 0.00017 0.00002 0.00019 0.00009 -0.00020 0.00009 -0.00008 -0.00010 0.00014 -0.00008 0.00007 0.00021 -0.00027 -0.00007 0.00013 0.00038 -0.00016 0.00000 -0.00026 -0.00010 0.00012 -0.00047 0.00020 0.00009 -0.00002 0.00007 0.00007 0.00007 -0.00014 0.00001 0.00022 -0.00024 0.00018 -0.00035 0.00017 0.00008 -0.00015 0.00007 0.00016 0.00006 -0.00022 -0.00105 -0.00138 -0.00140 -0.00222 -0.00255 -0.00257 0.00089 0.00101 0.00106 0.00202 0.00214 0.00219 0.00082 0.00079 -0.00043 -0.00046 -0.00069 -0.00066 0.00005 -0.00030 -0.00010 -0.00007 0.00009 0.00012 0.00007 0.00037 0.00018 -0.00007 0.00023 0.00004 -0.00003 0.00027 0.00009 -0.00022 0.00008 -0.00001 -0.00010 0.00020 0.00011 -0.00021 0.00008 0.00000 0.00051 0.00107 0.00079 0.00021 0.00077 0.00050 0.00032 0.00088 0.00061 -0.00029 -0.00073 -0.00059 -0.00040 -0.00085 -0.00071 -0.00029 -0.00074 -0.00060 0.00085 0.00083 0.00081 0.00080 -0.00034 -0.00015 -0.00033 -0.00013 -0.00022 -0.00024 -0.00041 -0.00043 0.00038 0.00041 0.00074 0.00077 0.00009 0.00011 -0.00013 0.00008 0.00011 0.00006 -0.00008 -0.00007 0.00007 0.00008 0.00000 0.00003 0.00022 0.00000 0.00005 0.00015 -0.00003 0.00005 0.00007 0.00004 0.00005 -0.00007 -0.00010 0.00009 0.00003 -0.00004 0.00001 0.00022 0.00002 0.00008 -0.00004 -0.00009 -0.00001 -0.00015 0.00005 0.00010 0.00007 -0.00019 0.00010 0.00006 -0.00011 0.00006 -0.00002 -0.00010 0.00016 -0.00005 -0.00001 0.00002 -0.00011 -0.00008 -0.00013 0.00014 0.00025 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0.00012 -0.00014 0.00001 0.00008 0.00010 0.00010 0.00010 -0.00005 -0.00020 0.00017 0.00003 -0.00012 0.00002 0.00036 0.00003 0.00058 -0.00033 -0.00024 0.00008 -0.00015 0.00006 0.00009 -0.00012 -0.00017 0.00012 0.00004 0.00006 0.00008 0.00018 -0.00001 -0.00004 0.00003 -0.00010 -0.00007 0.00004 -0.00017 -0.00006 0.00035 -0.00003 -0.00012 0.00017 0.00041 0.00004 -0.00005 -0.00034 -0.00022 0.00016 -0.00015 -0.00012 0.00018 -0.00020 0.00011 -0.00005 0.00018 -0.00013 0.00004 0.00026 -0.00031 0.00020 -0.00051 0.00031 0.00013 -0.00006 -0.00006 0.00024 0.00006 -0.00030 -0.00119 -0.00149 -0.00148 -0.00145 -0.00174 -0.00174 0.00092 0.00069 0.00070 0.00116 0.00093 0.00094 0.00040 0.00093 0.00010 0.00064 -0.00077 -0.00129 -0.00022 0.00023 -0.00012 0.00014 0.00006 0.00033 0.00007 0.00022 0.00011 -0.00008 0.00007 -0.00004 -0.00001 0.00015 0.00003 -0.00026 0.00009 -0.00021 0.00001 0.00036 0.00007 -0.00015 0.00020 -0.00009 0.00064 0.00122 0.00072 0.00052 0.00109 0.00059 0.00064 0.00121 0.00071 -0.00031 -0.00027 -0.00015 -0.00035 -0.00031 -0.00018 -0.00039 -0.00034 -0.00022 0.00110 0.00128 0.00166 0.00184 -0.00051 -0.00046 -0.00070 -0.00064 -0.00066 -0.00092 -0.00072 -0.00098 0.00108 0.00134 0.00063 0.00089 2.45520 2.45297 2.79420 2.80668 2.61015 2.62013 2.54860 2.75147 2.92313 2.92392 2.08960 2.09748 2.92822 2.09141 2.09254 2.92072 2.09214 2.09079 2.09861 2.07753 2.07711 2.09877 2.72551 2.63758 2.06266 2.68218 2.06594 2.67577 2.06784 1.98367 2.17698 2.12152 2.08132 2.15894 2.06019 2.06406 1.93045 1.92379 1.90682 1.92978 1.90750 1.86416 1.93599 1.93205 1.91731 1.90005 1.90197 1.87517 1.93773 1.91910 1.92965 1.90225 1.90115 1.87255 1.93314 1.88961 1.93334 1.90663 1.92608 1.87353 1.93178 1.87956 1.88594 1.95174 1.91326 1.89996 2.02509 2.15138 2.10671 2.08224 2.12359 2.07733 2.07856 2.12293 2.08169 2.14207 2.04726 2.09385 2.10189 2.10584 2.07545 1.00158 -1.08850 -3.13839 -2.09207 2.10103 0.05114 -1.00174 -3.14006 1.09336 2.09362 -0.04470 -2.09446 3.07502 -0.07157 -0.01504 3.12156 3.14115 0.00441 0.00150 3.14118 0.00192 3.14070 -3.14012 -0.00134 0.93627 3.04751 -1.16758 3.07576 -1.09619 0.97191 -1.16414 0.94710 3.01519 -0.93818 1.16833 -3.05035 -3.07417 -0.96766 1.09685 1.16183 -3.01485 -0.95035 -0.95619 1.12367 -3.10360 -3.08620 -1.00635 1.04957 1.15673 -3.04660 -0.99068 0.95546 3.05113 -1.12321 -1.16097 0.93469 3.04354 3.08433 -1.10319 1.00566 3.14125 -0.00888 -0.00555 3.12750 0.00079 3.13927 -3.13249 0.00599 -3.13953 0.00482 0.00510 -3.13373 3.13816 -0.00620 -0.00147 3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000028 0.006891 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.337071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 5 5 9 10 11 11 14 15 7 8 16 17 9 18 19 10 20 21 22 23 24 25 12 13 26 15 27 15 28 1.2992 1.298 1.4789 1.4851 1.3812 1.3864 1.3488 1.4562 1.5468 1.5472 1.1058 1.1099 1.5494 1.1067 1.1073 1.5457 1.1071 1.1064 1.1105 1.0993 1.0991 1.1107 1.4424 1.3957 1.0915 1.4194 1.0932 1.4158 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A48 A49 A50 A51 A52 9 9 10 11 1 1 2 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 3 3 4 11 11 13 12 12 15 4 4 15 5 5 13 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 14 2 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 12 12 13 26 26 15 27 27 15 28 28 13 14 14 113.6222 124.7512 121.5678 119.2461 123.7067 118.0366 118.2568 110.6135 110.2349 109.2459 110.5659 109.2883 106.8035 110.9138 110.6986 109.8562 108.8633 108.9807 107.4434 111.0217 109.9662 110.5641 108.971 108.9296 107.2963 110.7512 108.2429 110.7698 109.2447 110.3757 107.3585 110.6736 107.6993 108.0631 111.816 109.6329 108.8533 116.0319 123.2545 120.7129 119.3011 121.6575 119.0396 119.0814 121.6643 119.2541 122.7243 117.3031 119.9724 120.4156 120.6521 118.9321 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D72 D73 D74 D75 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 1 1 2 2 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 4 4 11 11 26 26 12 12 27 27 4 4 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 7 22 23 7 22 23 8 24 25 8 24 25 4 12 4 12 3 12 15 28 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 15 27 15 27 5 14 5 14 5 13 5 57.4548 -62.2815 -179.7319 -119.7839 120.4798 3.0294 -57.4479 -179.952 62.6051 119.8894 -2.6147 -120.0577 176.1627 -4.1539 -0.8678 178.8156 180.0188 0.3268 0.0981 179.9633 0.1167 179.9408 -179.9195 -0.0954 53.6406 174.5969 -66.9035 176.2327 -62.811 55.6886 -66.6996 54.2567 172.7563 -53.7388 66.9355 -174.7604 -176.1376 -55.4634 62.8408 66.5761 -172.7497 -54.4455 -54.8223 64.3115 -177.8641 -176.856 -57.7222 60.1022 66.2394 -174.6268 -56.8023 54.7619 174.8322 -64.3469 -66.4986 53.5717 174.3926 176.7411 -63.1887 57.6323 179.9177 -0.5824 -0.4132 179.0867 0.0747 179.8933 -179.4384 0.3801 -179.8435 0.3294 0.3335 -179.4936 179.7413 -0.4321 -0.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195247 0.000000 6.302890 6.269772 0.000000 4.721981 4.096014 2.396869 0.000000 1.256136 1.256014 5.579170 3.702187 0.000000 9.171456 9.108112 2.886146 5.075297 8.463284 0.000000 8.359789 8.597748 2.463060 4.811253 7.803620 1.523670 0.000000 8.559503 8.340095 2.463814 4.332363 7.777307 1.523855 2.499009 0.000000 7.027592 7.193060 1.467378 3.523850 6.425173 2.524454 1.527954 2.928790 0.000000 7.267910 6.886284 1.469899 2.837611 6.396791 2.520672 2.926313 1.527141 2.495865 0.000000 4.931261 4.895847 1.400382 1.368128 4.178821 4.285281 3.740985 3.723453 2.476800 2.453154 0.000000 4.135498 4.711072 2.406867 2.417322 3.710273 5.136186 4.256153 4.718699 3.058675 3.678657 1.400898 0.000000 2.746488 3.574054 3.676496 2.795111 2.444237 6.490269 5.632824 5.983800 4.366095 4.814176 2.406641 1.390502 0.000000 3.569716 2.744365 3.615062 1.351820 2.440297 6.394033 6.009314 5.639187 4.649495 4.162955 2.326478 2.728556 2.378320 0.000000 2.306031 2.305990 4.162108 2.417472 1.417337 7.046816 6.404804 6.387572 5.041384 5.023002 2.761870 2.405111 1.390442 1.385576 0.000000 10.112810 10.125125 3.880090 6.112132 9.448873 1.095562 2.158040 2.158192 3.471237 3.468393 5.276095 6.028891 7.403325 7.422788 8.032392 0.000000 9.513830 9.272029 3.291923 5.212385 8.725212 1.096705 2.158069 2.158300 2.814856 2.808713 4.621631 5.612789 6.910558 6.545955 7.327363 1.764807 0.000000 9.024584 9.335816 3.405764 5.649756 8.521050 2.157465 1.095650 3.451655 2.159664 3.917538 4.591928 4.999081 6.335462 6.807523 7.151585 2.501010 2.466301 0.000000 8.301223 8.747165 2.774584 5.142125 7.859449 2.150567 1.097326 2.775827 2.155999 3.338855 3.930544 4.181472 5.558525 6.256616 6.484516 2.453845 3.058201 1.763310 0.000000 8.506296 8.479653 2.771560 4.674330 7.828200 2.151073 2.774268 1.097350 3.335833 2.156469 3.909166 4.665489 5.923802 5.883266 6.462727 2.455877 3.058806 3.775486 2.599730 0.000000 9.340817 8.926833 3.407584 4.941685 8.480471 2.158348 3.452135 1.095678 3.922108 2.159347 4.568282 5.667231 6.865816 6.241802 7.125902 2.500994 2.468399 4.287741 3.776158 1.763663 0.000000 7.337986 7.289550 2.100806 3.638496 6.645126 2.837198 2.164842 3.386683 1.097222 2.820886 2.922053 3.680227 4.838940 4.759559 5.307366 3.832985 2.687194 2.458700 3.063111 4.052637 4.206705 0.000000 6.584723 7.048676 2.132259 3.846137 6.152928 3.456289 2.140793 3.899781 1.095993 3.437485 2.661339 2.720325 3.955131 4.743355 4.840028 4.277086 3.810084 2.485056 2.427976 4.114517 4.940812 1.763140 0.000000 6.999768 6.496413 2.122695 2.704376 6.089431 3.452461 3.891423 2.138463 3.428916 1.097272 2.608646 3.791206 4.741481 3.889187 4.793613 4.273951 3.808766 4.932171 4.107872 2.420554 2.489128 3.820492 4.240777 0.000000 7.591206 6.963059 2.108707 2.919332 6.618469 2.836469 3.388441 2.166174 2.829377 1.097081 2.905354 4.256563 5.284387 4.245710 5.291958 3.831806 2.683670 4.205433 4.058330 3.064637 2.459639 2.715550 3.831797 1.771536 0.000000 4.794462 5.672501 2.652423 3.403266 4.585010 4.974220 3.886685 4.751279 2.939988 4.017282 2.174810 1.086064 2.144008 3.814556 3.386408 5.745291 5.580565 4.546505 3.605329 4.553625 5.786555 3.756319 2.360249 4.262275 4.721333 0.000000 2.489465 3.959780 4.537349 3.881552 2.712408 7.236328 6.241263 6.809503 5.063310 5.753110 3.383921 2.132534 1.086846 3.382606 2.171338 8.086972 7.723852 6.868783 6.040721 6.644856 7.739967 5.602504 4.468546 5.697367 6.288065 2.439348 0.000000 3.963069 2.495540 4.439350 2.043831 2.715873 7.069958 6.840749 6.244344 5.494352 4.733519 3.275025 3.812274 3.385258 1.085797 2.171043 8.110201 7.114229 7.636250 7.166329 6.571662 6.703880 5.468997 5.686638 4.363924 4.635084 4.898069 4.318568 0.000000 2.1166641 0.2556834 0.2375010 -9.99244 -9.96722 -9.96015 -9.94531 -9.94318 -9.93258 -9.93176 -9.90595 -9.90176 -9.90151 -1.13560 -0.96442 -0.91844 -0.86823 -0.79242 -0.75464 -0.73058 -0.70918 -0.66483 -0.61359 -0.59859 -0.58007 -0.55669 -0.52184 -0.50159 -0.48347 -0.48343 -0.47898 -0.43423 -0.43392 -0.42637 -0.41888 -0.41482 -0.40140 -0.39265 -0.38030 -0.37795 -0.36915 -0.35548 -0.32394 -0.30441 -0.29679 -0.29395 -0.28540 -0.27530 -0.25875 -0.25577 -0.22859 -0.22539 -0.19813 -0.12440 -0.07770 -0.04102 0.06975 0.07430 0.07558 0.08299 0.09215 0.09869 0.11098 0.11569 0.12163 0.14009 0.14448 0.14808 0.15202 0.16395 0.16546 0.17003 0.17762 0.18212 0.18819 0.19405 0.19715 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AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290081 0.000000 6.378372 6.305846 0.000000 4.789140 4.142226 2.347456 0.000000 1.299202 1.298019 5.625729 3.746521 0.000000 9.067643 8.923607 2.931121 4.907210 8.319561 0.000000 8.196215 8.417546 2.492298 4.646215 7.628187 1.546820 0.000000 8.381003 7.896750 2.493089 3.870636 7.472337 1.547242 2.543972 0.000000 7.187529 7.478019 1.478885 3.751369 6.637385 2.550375 1.549422 2.949724 0.000000 7.395836 6.905454 1.485136 2.767245 6.465810 2.549266 2.951191 1.545652 2.480504 0.000000 5.010287 4.975478 1.381176 1.386409 4.247323 4.201078 3.598017 3.571557 2.534437 2.502188 0.000000 4.181015 4.791958 2.484546 2.458711 3.763708 5.132050 4.144029 4.795856 3.016392 3.848119 1.442381 0.000000 2.786575 3.658559 3.733273 2.833627 2.495642 6.424870 5.479205 5.930034 4.409460 4.949144 2.449226 1.395656 0.000000 3.656301 2.793526 3.588409 1.348750 2.495429 6.196563 5.816788 5.162994 4.888004 4.114169 2.359746 2.782761 2.442022 0.000000 2.363697 2.365413 4.170875 2.426537 1.456224 6.892540 6.210623 6.091162 5.199346 5.063461 2.791519 2.426591 1.419415 1.415767 0.000000 9.828649 9.670808 3.929283 5.757456 9.090825 1.105770 2.190559 2.195155 3.511436 3.512105 5.111425 5.990432 7.242592 7.003252 7.697337 0.000000 9.701325 9.555092 3.359569 5.450439 8.950011 1.109932 2.180926 2.181845 2.841312 2.840788 4.727862 5.669527 7.008277 6.781231 7.501470 1.778847 0.000000 8.927534 9.336597 3.436937 5.658575 8.468241 2.197194 1.106729 3.509734 2.175863 3.942850 4.512067 4.844935 6.190339 6.794755 7.067684 2.559523 2.492027 0.000000 7.781943 8.046817 2.786420 4.554808 7.252864 2.186819 1.107262 2.843905 2.177784 3.380969 3.569109 3.979095 5.187939 5.593399 5.901669 2.501520 3.096187 1.784814 0.000000 7.987974 7.465547 2.787638 3.706546 7.078551 2.188485 2.845812 1.107104 3.380997 2.174236 3.541041 4.692310 5.689727 4.865125 5.768041 2.507270 3.097736 3.868151 2.699465 0.000000 9.218739 8.523378 3.439326 4.551785 8.228670 2.195573 3.508349 1.106357 3.941502 2.173145 4.477608 5.785926 6.867174 5.821649 6.889170 2.562840 2.491978 4.358907 3.864508 1.782704 0.000000 7.870796 8.132795 2.109143 4.356062 7.315885 2.821820 2.183600 3.343211 1.110482 2.737342 3.232074 3.744057 5.113765 5.524452 5.884652 3.838791 2.660775 2.488171 3.091870 4.045094 4.145056 0.000000 6.689452 7.307770 2.132765 4.027707 6.324480 3.506818 2.189829 3.952067 1.099333 3.431578 2.658778 2.563953 3.919611 4.950402 4.953326 4.351758 3.840908 2.515352 2.496290 4.209419 4.988109 1.780490 0.000000 7.008685 6.213956 2.099089 2.221787 5.953744 3.515438 3.939365 2.204481 3.403966 1.099104 2.546152 3.987715 4.840824 3.485722 4.645279 4.366572 3.859458 4.977664 4.186993 2.494643 2.554042 3.714853 4.222444 0.000000 8.060087 7.595103 2.112359 3.523898 7.152995 2.827012 3.348878 2.185446 2.738770 1.110652 3.203145 4.449668 5.589816 4.835914 5.758251 3.845838 2.667040 4.150730 4.048818 3.092411 2.491066 2.525139 3.731493 1.797365 0.000000 4.834422 5.759389 2.781831 3.451817 4.641304 5.079714 3.853639 5.075663 2.736740 4.260827 2.219100 1.091499 2.148986 3.874195 3.414249 5.910514 5.557058 4.333786 3.743678 5.059175 6.123385 3.421935 1.935730 4.642556 4.747667 0.000000 2.455737 3.996027 4.652329 3.926445 2.707805 7.247669 6.155758 6.889289 5.105859 5.953100 3.456417 2.178285 1.093239 3.430843 2.174063 8.034911 7.826445 6.741138 5.821186 6.636253 7.865505 5.788199 4.425703 5.911338 6.556488 2.499492 0.000000 4.010222 2.479040 4.437802 2.090557 2.721975 6.875151 6.674347 5.677116 5.821088 4.680866 3.339474 3.876949 3.437229 1.094239 2.179369 7.638002 7.452280 7.697233 6.445249 5.335870 6.177934 6.416059 5.979650 3.851425 5.378610 4.968351 4.339190 0.000000 1.8401625 0.2640509 0.2399926 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6111 LenP2D= 20719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.205229731782 -702.328675279011 -0.123445547229 -702.465601380971 -0.136926101960 -700.154924423590 2.310676957381 -702.309254259767 -2.154329836177 -702.556434998880 -0.247180739112 -702.552002241529 0.004432757351 -702.540259019523 0.011743222006 -702.567603971342 -0.027344951819 -702.568517271642 -0.000913300300 -702.568555176302 -0.000037904660 -702.568556135141 -0.000000958839 -702.568635237468 -0.000079102327 -702.568635143416 0.000000094053 -702.568635393248 -0.000000249832 -702.568635461869 -0.000000068621 -702.568635503571 -0.000000041702 -702.568635510259 -0.000000006688 -702.568635511183 -0.000000000925 -702.568635511243 -0.000000000060 -702.568635511219 0.000000000024 -702.568635511 21 7.002403557972e+02 -3.580600015090e+03 1.206888162248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98844349e+00 6.92649861e-01 6.45322001e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019374220 0.047955115 0.015377598 0.017548489 -0.048066445 -0.015380828 0.013592428 -0.008108022 0.009413212 -0.005430224 -0.005419686 0.004379369 -0.002815214 -0.000969674 -0.000455696 -0.004317920 0.000298419 0.001274729 -0.003201166 0.004046011 -0.001476668 -0.002951492 -0.000512940 0.001113370 -0.005943012 0.007489650 0.006082568 -0.003623411 -0.004843390 -0.001917471 -0.017447780 0.000288203 -0.005069121 0.011885171 0.015309348 -0.000791190 -0.006838330 0.026655934 0.006900048 -0.012871332 -0.028127491 -0.006057682 -0.011438582 0.001612925 -0.000101768 -0.006769160 0.001006909 0.001420096 -0.001516688 -0.003689939 -0.007058818 -0.002059245 0.004948896 -0.005304982 0.001478805 0.003400757 0.005625009 0.001210210 0.002729900 0.006148516 -0.001227162 -0.007153562 0.001010025 -0.001421565 -0.004114300 -0.010415557 0.007339557 0.001762801 0.000847355 0.007639231 0.000273313 -0.001021291 -0.001388640 -0.007614746 -0.006793745 -0.004080488 0.002431343 0.002036645 0.006943203 0.000877934 0.001447073 0.008330097 -0.002467266 -0.001230799 0.048066445 0.010846202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -702.592469520052 -702.592602905181 -0.000133385129 -702.592601966442 0.000000938740 -702.592603639238 -0.000001672797 -702.592642862179 -0.000039222941 -702.592642669848 0.000000192331 -702.592642587973 0.000000081875 -702.592642928771 -0.000000340798 -702.592643327824 -0.000000399053 -702.592643358046 -0.000000030222 -702.592643358391 -0.000000000345 -702.592643358471 -0.000000000080 -702.592643358445 0.000000000026 -702.592643358 13 6.993206767520e+02 -3.564317725634e+03 1.199394217557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779742 -18.779603 -14.193162 -14.054031 -14.013558 -10.003917 -9.961143 -9.959978 -9.958416 -9.942851 -9.939872 -9.934271 -9.919188 -9.913684 -9.911751 -1.086946 -0.931129 -0.918522 -0.864953 -0.772094 -0.751516 -0.721895 -0.709923 -0.662047 -0.610398 -0.600892 -0.574905 -0.552915 -0.529684 -0.501754 -0.476147 -0.472958 -0.451509 -0.438305 -0.429212 -0.424577 -0.415987 -0.413447 -0.403273 -0.390557 -0.384646 -0.371474 -0.364660 -0.359797 -0.329968 -0.320405 -0.303526 -0.301780 -0.285154 -0.276390 -0.247928 -0.243602 -0.222307 -0.219600 -0.200715 -0.119825 -0.074752 -0.033613 0.059281 0.070245 0.071365 0.080377 0.081200 0.087101 0.095462 0.097345 0.103432 0.125299 0.129890 0.140251 0.145306 0.153862 0.156954 0.163471 0.169765 0.176690 0.179134 0.186182 0.193755 0.199094 0.203996 0.205272 0.216483 0.234958 0.256904 0.261595 0.267000 0.272488 0.276954 0.284990 0.306203 0.308226 0.313143 0.317965 0.322457 0.334469 0.336337 0.354333 0.366076 0.372527 0.380993 0.381241 0.391395 0.398541 0.404705 0.414747 0.428297 0.445473 0.451090 0.460392 0.474317 0.482563 0.513658 0.533603 0.543190 0.546516 0.560504 0.571382 0.591013 0.612508 0.635030 0.643335 0.665682 0.694707 0.702367 0.743149 0.746741 0.762863 0.785883 0.805174 0.835807 0.839212 0.865315 0.885027 0.910655 0.921264 0.932742 0.963631 0.973339 0.985496 1.003260 1.033575 1.051510 1.079288 1.090286 1.095527 1.130852 1.135376 1.162182 1.186985 1.214392 1.245912 1.279287 1.333858 1.378344 1.398118 1.434918 1.443629 1.533122 1.565250 1.748454 22.282723 22.462780 22.499042 22.553271 22.557742 22.583770 22.617476 22.641842 22.647521 22.720221 31.365867 31.490121 31.558504 41.467731 41.566593 29.117192 29.117254 22.046972 22.046113 22.045615 15.957465 15.953765 15.954431 15.958040 15.954508 15.957689 15.954487 15.957938 15.958459 15.957844 2.479007 2.807781 1.823747 1.835268 1.840211 1.524298 1.687286 1.489633 1.841364 1.598602 1.729088 1.567968 1.708600 1.332416 1.236686 1.734930 2.059548 1.656062 1.104885 1.581059 1.291241 1.353492 1.860382 1.291481 1.326426 1.396377 1.204399 1.379446 1.371682 1.139285 1.260818 1.233258 1.269393 1.366464 1.297706 2.445788 2.283191 2.157637 2.408616 1.747044 2.464711 1.567166 1.981164 1.492055 1.895437 1.639373 1.424627 1.605057 1.419045 1.569607 1.387112 1.473313 1.641386 1.018738 1.418503 1.809370 1.743966 1.636179 1.528776 1.438396 1.318460 1.451521 1.687233 1.541947 1.690455 1.505989 1.554500 1.709835 1.507062 1.295727 1.264789 1.462285 1.603745 1.661038 2.055393 1.380268 1.504011 1.862184 1.403012 1.568244 1.653892 1.616279 2.268820 1.742024 2.083292 2.206995 1.956956 2.416936 1.796699 2.442865 2.008319 2.290582 2.493199 1.979665 2.002946 2.098836 1.986935 2.452324 2.372354 2.367994 2.066141 2.351258 2.987548 2.857361 2.435762 1.937356 2.186401 1.953415 2.447478 2.258919 2.322010 2.381807 2.351611 2.414790 2.361422 2.684647 2.459066 2.792299 2.796910 2.798789 2.902270 2.906681 2.902189 2.859686 3.021124 2.953346 2.871350 2.794712 2.728369 2.630351 2.623872 2.766101 2.752486 2.718152 2.827434 2.709878 2.637681 2.705035 2.714961 3.434745 3.771863 2.929524 3.388723 4.436928 4.766626 5.351020 57.408767 57.415512 57.411335 57.397826 57.412496 57.396688 57.394947 57.377419 57.380964 57.388398 80.066547 80.069434 80.070589 105.851941 105.839304 6.993206767520D+02 PT2945.300S 2017-06-21T15:06:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.215288 -0.213168 -0.134182 0.001209 0.037463 -0.412093 -0.395144 -0.400435 -0.410412 -0.386526 0.185857 -0.306086 -0.287707 -0.466219 0.371325 0.227598 0.202155 0.208250 0.210566 0.208277 0.211920 0.226692 0.229251 0.238293 0.221289 0.256044 0.292838 0.298232 0.00000 -10.00392 -9.96114 -9.95998 -9.95842 -9.94285 -9.93987 -9.93427 -9.91919 -9.91368 -9.91175 -1.08695 -0.93113 -0.91852 -0.86495 -0.77209 -0.75152 -0.72190 -0.70992 -0.66205 -0.61040 -0.60089 -0.57490 -0.55291 -0.52968 -0.50175 -0.47615 -0.47296 -0.45151 -0.43830 -0.42921 -0.42458 -0.41599 -0.41345 -0.40327 -0.39056 -0.38465 -0.37147 -0.36466 -0.35980 -0.32997 -0.32040 -0.30353 -0.30178 -0.28515 -0.27639 -0.24793 -0.24360 -0.22231 -0.21960 -0.20071 -0.11982 -0.07475 -0.03361 0.05928 0.07025 0.07137 0.08038 0.08120 0.08710 0.09546 0.09735 0.10343 0.12530 0.12989 0.14025 0.14531 0.15386 0.15695 0.16347 0.16977 0.17669 0.17913 0.18618 0.19376 0.19909 0.20400 0.20527 0.21648 0.23496 0.25690 0.26159 0.26700 0.27249 0.27695 0.28499 0.30620 0.30823 0.31314 0.31796 0.32246 0.33447 0.33634 0.35433 0.36608 0.37253 0.38099 0.38124 0.39140 0.39854 0.40470 0.41475 0.42830 0.44547 0.45109 0.46039 0.47432 0.48256 0.51366 0.53360 0.54319 0.54652 0.56050 0.57138 0.59101 0.61251 0.63503 0.64334 0.66568 0.69471 0.70237 0.74315 0.74674 0.76286 0.78588 0.80517 0.83581 0.83921 0.86532 0.88503 0.91065 0.92126 0.93274 0.96363 0.97334 0.98550 1.00326 1.03358 1.05151 1.07929 1.09029 1.09553 1.13085 1.13538 1.16218 1.18698 1.21439 1.24591 1.27929 1.33386 1.37834 1.39812 1.43492 1.44363 1.53312 1.56525 1.74845 22.28272 22.46278 22.49904 22.55327 22.55774 22.58377 22.61748 22.64184 22.64752 22.72022 31.36587 31.49012 31.55850 41.46773 41.56659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85885 0.98868 0.93371 1.22310 0.98723 1.07677 0.38728 0.25822 0.38924 1.13276 0.85885 0.98910 0.93464 1.28264 0.95931 1.04459 0.41775 0.24319 0.36990 1.15916 0.83109 0.81737 0.71671 0.95809 0.96445 1.15625 0.06515 0.07479 0.37639 1.15968 0.83038 0.88025 0.74604 0.99168 1.07439 0.87946 0.04582 0.19942 0.28200 1.15965 0.83048 0.89213 0.64857 0.99967 0.94293 0.97047 0.17717 0.04940 0.30160 1.17430 0.81429 0.72335 0.62420 0.88522 0.85115 0.91965 0.14863 0.05545 0.20877 1.17429 0.81427 0.72505 0.61697 0.87580 0.89164 0.89122 0.09135 0.13631 0.15500 1.17429 0.81427 0.72481 0.61618 0.87411 0.89613 0.89075 0.08818 0.14372 0.15651 1.17431 0.81421 0.73198 0.64463 0.87539 0.84484 0.91834 0.09859 0.11982 0.16705 1.17430 0.81421 0.73214 0.64871 0.90332 0.81708 0.92073 0.11212 0.11670 0.16442 1.17442 0.81418 0.77678 0.27413 0.85365 0.90409 0.78729 -0.04982 0.05656 0.17054 1.17430 0.81416 0.74760 0.50663 0.91168 0.91042 0.81903 0.02580 0.11131 0.25287 1.17442 0.81403 0.75951 0.54527 0.93208 0.93640 0.73521 0.05992 0.11763 0.19553 1.17442 0.81405 0.76876 0.53804 0.87357 0.96549 0.74470 0.19911 0.16438 0.19281 1.17428 0.81410 0.76004 0.34767 0.78659 0.94331 0.87898 -0.07136 -0.18313 0.20992 0.51445 0.25684 0.51265 0.29367 0.51270 0.27919 0.51190 0.27415 0.51190 0.27127 0.51269 0.27812 0.51193 0.26719 0.51896 0.26970 0.50632 0.20654 0.51264 0.28058 0.51540 0.25930 0.50663 0.20513 0.50904 0.20186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.235830 -0.232726 -0.119434 -0.089119 0.027927 -0.405000 -0.371897 -0.378951 -0.389143 -0.403728 0.238176 -0.273805 -0.270008 -0.435329 0.339600 0.228715 0.193680 0.208112 0.213952 0.216838 0.209192 0.220875 0.211341 0.287139 0.206777 0.225301 0.288241 0.289102 0.00000 -3.56549011e+00 7.21980881e-01 -6.72295150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0626 1.8351 -1.7088 9.4031 -107.4631 -85.6802 -88.3850 -0.2908 -3.7753 -0.9343 -13.6203 8.1625 5.4578 -0.2908 -3.7753 -0.9343 -160.9943 7.5994 -15.3326 0.3672 -0.9183 -37.4733 8.1446 0.3319 -11.0326 3.1423 -5403.4062 -661.9474 -253.1285 -12.5698 -287.1678 -2.8152 39.4733 -144.7948 55.2890 -927.6822 -824.8849 -162.2298 27.2084 -55.3084 -0.3108 0 -702.5926434 7.04E-9 6.765E-5 -10.1263792,6.0686502,4.0577291,-0.2162056,-2.8068235,-0.694617 C01 [X(C10H13N3O2)] -3.5654901 0.7219809 -0.6722951 @ 0.000039028 0.000047202 0.000002297 0.000045750 -0.000044392 -0.000002261 -0.000188889 0.000104375 -0.000093319 0.000090532 -0.000062590 0.000040327 -0.000182363 0.000000366 -0.000060908 -0.000032321 -0.000013156 -0.000002245 -0.000066319 0.000003870 0.000029953 0.000064553 -0.000024589 -0.000028789 0.000197543 -0.000155106 0.000016766 0.000006155 -0.000047293 0.000005829 0.000051562 0.000144550 -0.000048245 -0.000111539 -0.000061043 -0.000002803 0.000087899 -0.000088582 0.000039861 -0.000175061 -0.000080379 -0.000012050 0.000226521 0.000161231 0.000000740 0.000006523 -0.000001410 0.000012867 -0.000003256 -0.000011790 -0.000001868 -0.000009740 -0.000007655 0.000024049 0.000016810 0.000001277 0.000041493 -0.000019656 -0.000016041 0.000007999 -0.000011243 -0.000027412 -0.000007245 -0.000023095 0.000046986 -0.000017168 -0.000006685 0.000040266 0.000023544 0.000033460 -0.000009306 -0.000007721 -0.000013962 0.000027891 0.000010948 0.000006424 0.000035334 0.000040613 -0.000041258 0.000041086 0.000002126 0.000012630 -0.000003692 -0.000014790 194.12589999999994 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097158 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9014.inp" -scrdir="/scratch/" chk=000097158-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 000097158 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000437 0.000102 0.067479 0.018016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.419557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.0101791164 176 412 176 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290082 0.000000 6.378371 6.305846 0.000000 4.789140 4.142226 2.347456 0.000000 1.299202 1.298020 5.625729 3.746521 0.000000 9.067643 8.923608 2.931122 4.907211 8.319562 0.000000 8.196215 8.417546 2.492299 4.646216 7.628187 1.546820 0.000000 8.381003 7.896750 2.493089 3.870636 7.472337 1.547242 2.543972 0.000000 7.187528 7.478020 1.478885 3.751369 6.637385 2.550375 1.549422 2.949724 0.000000 7.395836 6.905455 1.485136 2.767246 6.465810 2.549266 2.951190 1.545651 2.480503 0.000000 5.010287 4.975478 1.381175 1.386410 4.247323 4.201078 3.598017 3.571556 2.534436 2.502188 0.000000 4.181015 4.791958 2.484545 2.458711 3.763708 5.132050 4.144029 4.795855 3.016392 3.848119 1.442381 0.000000 2.786575 3.658560 3.733273 2.833628 2.495642 6.424870 5.479205 5.930033 4.409459 4.949145 2.449226 1.395656 0.000000 3.656301 2.793526 3.588409 1.348750 2.495429 6.196564 5.816788 5.162995 4.888004 4.114169 2.359747 2.782760 2.442022 0.000000 2.363697 2.365414 4.170874 2.426536 1.456225 6.892540 6.210623 6.091162 5.199346 5.063461 2.791519 2.426591 1.419415 1.415766 0.000000 9.828649 9.670808 3.929284 5.757456 9.090825 1.105770 2.190559 2.195155 3.511437 3.512105 5.111425 5.990432 7.242591 7.003252 7.697336 0.000000 9.701325 9.555092 3.359569 5.450439 8.950010 1.109931 2.180926 2.181844 2.841312 2.840788 4.727862 5.669527 7.008277 6.781231 7.501470 1.778847 0.000000 8.927533 9.336597 3.436937 5.658575 8.468241 2.197193 1.106728 3.509733 2.175863 3.942849 4.512067 4.844935 6.190339 6.794755 7.067684 2.559523 2.492026 0.000000 7.781943 8.046818 2.786421 4.554809 7.252864 2.186819 1.107262 2.843904 2.177785 3.380969 3.569109 3.979095 5.187939 5.593399 5.901669 2.501520 3.096187 1.784813 0.000000 7.987974 7.465548 2.787638 3.706547 7.078551 2.188485 2.845812 1.107104 3.380998 2.174236 3.541041 4.692310 5.689727 4.865125 5.768041 2.507269 3.097736 3.868151 2.699465 0.000000 9.218739 8.523378 3.439327 4.551786 8.228670 2.195574 3.508350 1.106357 3.941503 2.173145 4.477609 5.785926 6.867174 5.821650 6.889170 2.562840 2.491978 4.358907 3.864509 1.782704 0.000000 7.870796 8.132795 2.109143 4.356062 7.315884 2.821820 2.183600 3.343210 1.110481 2.737342 3.232074 3.744056 5.113765 5.524451 5.884651 3.838791 2.660775 2.488170 3.091870 4.045094 4.145057 0.000000 6.689452 7.307771 2.132765 4.027707 6.324480 3.506818 2.189829 3.952066 1.099333 3.431577 2.658778 2.563952 3.919611 4.950402 4.953326 4.351758 3.840908 2.515352 2.496290 4.209419 4.988109 1.780490 0.000000 7.008685 6.213956 2.099089 2.221787 5.953744 3.515439 3.939366 2.204481 3.403966 1.099104 2.546152 3.987714 4.840824 3.485722 4.645279 4.366571 3.859458 4.977664 4.186993 2.494643 2.554042 3.714853 4.222444 0.000000 8.060087 7.595104 2.112359 3.523898 7.152995 2.827013 3.348878 2.185446 2.738771 1.110652 3.203144 4.449668 5.589816 4.835914 5.758250 3.845838 2.667040 4.150730 4.048818 3.092411 2.491066 2.525140 3.731494 1.797365 0.000000 4.834422 5.759389 2.781830 3.451816 4.641304 5.079713 3.853638 5.075662 2.736740 4.260827 2.219099 1.091499 2.148986 3.874195 3.414248 5.910513 5.557057 4.333786 3.743677 5.059175 6.123385 3.421934 1.935729 4.642555 4.747667 0.000000 2.455737 3.996028 4.652329 3.926446 2.707805 7.247669 6.155758 6.889289 5.105858 5.953100 3.456418 2.178285 1.093239 3.430843 2.174063 8.034911 7.826445 6.741138 5.821186 6.636253 7.865505 5.788198 4.425703 5.911338 6.556488 2.499492 0.000000 4.010222 2.479040 4.437801 2.090557 2.721975 6.875152 6.674347 5.677116 5.821088 4.680867 3.339474 3.876949 3.437229 1.094239 2.179369 7.638002 7.452280 7.697233 6.445250 5.335870 6.177935 6.416059 5.979650 3.851425 5.378610 4.968351 4.339190 0.000000 C10H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:6,7,8,13,12,9,10,14,15,11,4,3,5,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:28O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s3s7;s3s8;s3s4;s11;s12;s4;s5s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8401625 0.2640509 0.2399926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6111 LenP2D= 20719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.231989933494 -702.359595960073 -0.127606026579 -702.549123970652 -0.189528010579 -702.576012976158 -0.026889005506 -702.590963476759 -0.014950500601 -702.590038791189 0.000924685570 -702.591427135295 -0.001388344106 -702.592646073679 -0.001218938384 -702.592652378689 -0.000006305010 -702.592654162808 -0.000001784119 -702.592653878701 0.000000284107 -702.592654371785 -0.000000493083 -702.592654583607 -0.000000211822 -702.592654705603 -0.000000121996 -702.592654731420 -0.000000025817 -702.592654732942 -0.000000001522 -702.592654733035 -0.000000000093 -702.592654733052 -0.000000000016 -702.592654733 18 6.993206493808e+02 -3.564317607569e+03 1.199394124338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 1.30D+03 3.34D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 6.41D+02 9.09D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 1.70D+00 1.21D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 2.05D-03 5.05D-03. 53 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 4.54D-07 9.80D-05. 11 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 5.34D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 7.81D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.573 -1.078 132.332 12.151 0.280 77.755 592.915 0.452 313.809 56.012 2.178 129.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1373.400S 2017-06-23T21:30:35.000+02:00 -18.77974 -18.77960 -14.19316 -14.05402 -14.01357 -10.00391 -9.96115 -9.95999 -9.95842 -9.94286 -9.93986 -9.93428 -9.91920 -9.91368 -9.91174 -1.08695 -0.93113 -0.91852 -0.86496 -0.77210 -0.75152 -0.72190 -0.70992 -0.66205 -0.61040 -0.60089 -0.57491 -0.55292 -0.52969 -0.50175 -0.47615 -0.47296 -0.45151 -0.43831 -0.42921 -0.42457 -0.41599 -0.41345 -0.40327 -0.39056 -0.38465 -0.37148 -0.36466 -0.35980 -0.32997 -0.32040 -0.30352 -0.30178 -0.28515 -0.27639 -0.24793 -0.24360 -0.22231 -0.21960 -0.20071 -0.11982 -0.07475 -0.03361 0.05927 0.07025 0.07136 0.08038 0.08121 0.08711 0.09546 0.09735 0.10344 0.12530 0.12991 0.14024 0.14530 0.15386 0.15695 0.16347 0.16978 0.17669 0.17915 0.18618 0.19375 0.19910 0.20399 0.20528 0.21649 0.23495 0.25693 0.26160 0.26696 0.27249 0.27694 0.28499 0.30619 0.30826 0.31313 0.31797 0.32243 0.33447 0.33634 0.35432 0.36605 0.37251 0.38098 0.38123 0.39136 0.39854 0.40471 0.41478 0.42831 0.44547 0.45112 0.46038 0.47433 0.48256 0.51366 0.53360 0.54320 0.54654 0.56050 0.57137 0.59101 0.61254 0.63502 0.64338 0.66566 0.69471 0.70236 0.74315 0.74673 0.76286 0.78592 0.80518 0.83583 0.83922 0.86534 0.88504 0.91067 0.92126 0.93273 0.96364 0.97332 0.98548 1.00328 1.03360 1.05151 1.07927 1.09028 1.09552 1.13086 1.13538 1.16217 1.18699 1.21438 1.24590 1.27928 1.33387 1.37834 1.39811 1.43490 1.44360 1.53314 1.56528 1.74846 22.28272 22.46278 22.49904 22.55327 22.55775 22.58377 22.61747 22.64184 22.64753 22.72021 31.36587 31.49012 31.55850 41.46773 41.56659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.235824 -0.232720 -0.119543 -0.089078 0.027948 -0.405043 -0.371765 -0.379087 -0.389434 -0.403402 0.238356 -0.274001 -0.269942 -0.435395 0.339634 0.228716 0.193683 0.208129 0.213947 0.216825 0.209197 0.220939 0.211349 0.287106 0.206702 0.225353 0.288237 0.289113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.235824 -0.232720 -0.119543 -0.089078 0.027948 0.017356 0.050311 0.046934 0.042855 0.090406 0.238356 -0.048648 0.018295 -0.146282 0.339634 0.00000 -3.60397913e+00 7.96343924e-01 -2.51977677e-01 2.66573498e+02 -1.07750532e+00 1.32332145e+02 1.21513365e+01 2.79566574e-01 7.77552381e+01 -22.5300 -1.4396 -0.0009 -0.0007 -0.0004 5.2989 28.6905 44.6474 74.8005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9032 44.4201 74.7959 87.2588 121.2845 195.8874 234.8943 253.1852 285.9224 295.9443 395.8686 416.6454 421.0687 428.5820 470.0604 490.9128 522.6548 526.0350 609.4556 626.8015 670.5368 711.1032 756.7278 786.1084 799.0516 812.2937 826.2247 845.5673 898.8325 927.5780 946.4815 953.7949 970.5473 986.8040 1011.1974 1042.2646 1083.1704 1103.7536 1116.5514 1138.6915 1142.6532 1157.6493 1211.4364 1231.0557 1249.5542 1260.9215 1275.2080 1286.1606 1321.0028 1330.1526 1337.2400 1342.7782 1346.7499 1355.6244 1357.1770 1392.0621 1422.8684 1457.4549 1463.8402 1465.2332 1469.2516 1476.8266 1499.1665 1548.2028 1600.4181 2959.5455 2963.5122 2972.4169 2989.5709 2992.3004 3041.5488 3051.3254 3059.9078 3103.8375 3108.2524 3160.4481 3168.8627 3188.2496 4.2531 4.5202 5.7800 6.3689 3.9734 3.2808 3.5517 4.1350 3.1713 3.4083 1.8988 3.4607 4.0928 3.1622 4.6110 2.4893 3.7575 3.0700 3.4245 7.8562 6.3064 5.9297 4.6810 9.3627 1.5833 1.6532 2.7004 1.4990 2.5116 2.9932 1.3368 1.4265 3.8021 1.3262 2.5091 2.0596 1.5249 2.3099 2.7832 2.1351 1.6467 1.3265 1.9043 4.2563 1.3919 1.3880 1.1739 1.7184 1.8470 1.5724 1.4481 1.4828 1.6274 2.3312 1.9080 2.7522 3.4289 1.0918 1.1009 1.1176 1.0891 1.1720 3.5418 5.8440 6.7790 1.0701 1.0710 1.0643 1.0610 1.0612 1.0963 1.1027 1.1033 1.0916 1.0931 1.0925 1.0879 1.0972 0.0017 0.0053 0.0191 0.0286 0.0344 0.0742 0.1155 0.1562 0.1527 0.1759 0.1753 0.3540 0.4275 0.3422 0.6003 0.3535 0.6048 0.5005 0.7494 1.8185 1.6706 1.7666 1.5793 3.4089 0.5956 0.6427 1.0861 0.6315 1.1955 1.5173 0.7056 0.7646 2.1101 0.7609 1.5116 1.3182 1.0541 1.6580 2.0444 1.6311 1.2668 1.0474 1.6466 3.8005 1.2805 1.3002 1.1247 1.6748 1.8990 1.6392 1.5257 1.5752 1.7390 2.5241 2.0706 3.1423 4.0902 1.3664 1.3899 1.4136 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