Gaussian 09 GINC-KIMIK2080 CBGUSER 000253508 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23002.inp" -scrdir="/scratch/" chk=000253508.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253508 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 7 15 8 16 15 16 7 9 13 8 10 14 11 12 15 17 16 18 12 23 24 19 25 20 26 21 27 22 28 21 29 22 30 31 32 1.418 1.4372 1.418 1.4372 1.1935 1.1935 1.4724 1.4225 1.385 1.4724 1.4226 1.385 1.3425 1.3426 1.4813 1.3838 1.4813 1.3838 1.4504 1.0974 1.0974 1.4092 1.0888 1.4092 1.0888 1.4085 1.0908 1.4085 1.0908 1.3954 1.0919 1.3954 1.0919 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 7 7 12 8 8 11 5 5 19 6 6 20 1 1 3 2 2 4 9 9 21 10 10 22 13 13 21 14 14 22 17 17 19 18 18 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 9 13 13 10 14 14 5 11 11 6 12 12 15 17 17 16 18 18 12 23 23 11 24 24 19 25 25 20 26 26 3 9 9 4 10 10 21 27 27 22 28 28 21 29 29 22 30 30 19 31 31 20 32 32 109.5785 109.5795 107.7263 131.54 120.7337 107.7267 131.5401 120.7331 107.8764 119.9844 132.1392 107.8753 119.9854 132.1393 108.1748 121.4515 130.3737 108.1748 121.4516 130.3736 122.9469 120.2725 116.7806 122.9477 120.273 116.7794 117.8062 121.5076 120.6862 117.8064 121.5075 120.6861 117.5885 106.644 135.7675 117.589 106.6437 135.7673 117.7348 121.2281 121.0371 117.7348 121.2281 121.0371 121.3635 118.9685 119.668 121.3636 118.9685 119.6678 120.9104 119.2328 119.8568 120.9104 119.2328 119.8568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 15 15 7 7 16 16 8 8 9 9 13 13 7 7 13 13 7 7 9 9 10 10 14 14 8 8 14 14 8 8 10 10 1 1 5 5 2 2 6 6 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 23 23 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 15 15 8 8 16 16 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 11 3 9 6 12 4 10 1 11 1 11 15 17 15 17 19 25 19 25 2 12 2 12 16 18 16 18 20 26 20 26 12 23 12 23 11 24 11 24 1 3 1 3 21 27 21 27 2 4 2 4 22 28 22 28 8 24 8 24 21 29 21 29 22 30 22 30 19 31 19 31 20 32 20 32 17 31 17 31 18 32 18 32 -0.0059 179.9947 179.9933 0.009 -0.0071 179.9934 179.991 0.0114 0.0003 179.9995 -179.9984 0.0008 0.0052 -179.9963 -179.9959 0.0025 179.9946 0.001 -0.0039 -179.9975 -0.0002 179.9992 -179.9977 0.0017 0.0072 -179.9949 -179.995 0.0028 179.9944 -0.0004 -0.0027 -179.9976 -0.0019 179.9976 179.999 -0.0016 -0.0022 179.9982 179.9984 -0.0012 -0.0087 -179.9888 179.993 0.013 0.0006 179.997 179.9986 -0.0049 -0.0115 -179.9856 179.991 0.0168 -0.0013 179.9977 179.996 -0.005 179.9999 -0.0005 0.0004 -179.9999 0.0024 -179.9973 179.9961 -0.0036 0.0013 -179.998 179.9962 -0.0032 -0.0021 179.9979 -179.9985 0.0015 -0.0002 179.9987 -179.9992 -0.0003 0.0006 -179.9994 -179.9997 0.0003 0.0002 -179.9987 179.9995 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9437 LenP2D= 30399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01062 0.01062 0.01244 0.01244 0.01423 0.01543 0.01543 0.01722 0.01722 0.01788 0.01788 0.01952 0.01952 0.02027 0.02027 0.02070 0.02070 0.02072 0.02072 0.02133 0.02133 0.02134 0.02134 0.02166 0.02166 0.02188 0.02188 0.02849 0.02849 0.12615 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16140 0.21512 0.22000 0.22000 0.22004 0.22602 0.22875 0.23368 0.24524 0.24788 0.24975 0.25000 0.25000 0.25000 0.25000 0.25002 0.28501 0.32010 0.33021 0.33276 0.33966 0.33998 0.34595 0.34609 0.34641 0.34725 0.34725 0.34769 0.34785 0.34957 0.34959 0.36953 0.37125 0.37819 0.39684 0.39688 0.41512 0.41525 0.41818 0.42566 0.43500 0.43564 0.45482 0.45627 0.46977 0.46985 0.47956 0.48897 0.56640 0.57063 1.03152 1.08161 RFO step: Lambda=-4.75518720D-06. 1 2 0.00063564 0.00000059 0.00000052 0.00000023 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 R30 R31 R32 R33 R34 R35 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 A53 A54 A55 A56 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 D77 D78 D79 D80 D81 D82 D83 D84 2.69085 2.77500 2.69085 2.77500 2.34162 2.34162 2.76060 2.68897 2.67078 2.76060 2.68897 2.67078 2.60119 2.60119 2.79096 2.66110 2.79096 2.66110 2.71187 2.06940 2.06940 2.66862 2.06858 2.66862 2.06858 2.66919 2.06833 2.66919 2.06833 2.69027 2.06990 2.69027 2.06990 2.06902 2.06902 1.89954 1.89954 1.88235 2.30089 2.09995 1.88235 2.30089 2.09995 1.89367 2.10332 2.28619 1.89367 2.10332 2.28619 1.90305 2.12757 2.25257 1.90305 2.12757 2.25257 2.16095 2.05906 2.06317 2.16095 2.05906 2.06317 2.05861 2.12059 2.10399 2.05861 2.12059 2.10399 2.11408 1.84617 2.32294 2.11408 1.84617 2.32294 2.05469 2.10506 2.12343 2.05469 2.10506 2.12343 2.11972 2.08274 2.08073 2.11972 2.08274 2.08073 2.10583 2.09194 2.08542 2.10583 2.09194 2.08542 0.00006 -3.14155 -3.14148 -0.00009 0.00009 -3.14153 -3.14144 -0.00012 -0.00001 -3.14158 3.14156 -0.00001 -0.00005 3.14155 3.14156 -0.00002 -3.14157 0.00002 0.00000 3.14159 -0.00001 -3.14158 3.14155 -0.00002 -0.00006 3.14154 3.14155 -0.00003 -3.14155 0.00003 0.00001 3.14159 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14158 -0.00002 0.00009 3.14144 -3.14152 -0.00016 0.00003 -3.14159 -3.14156 0.00001 0.00011 3.14138 -3.14149 -0.00022 0.00003 -3.14159 -3.14155 0.00002 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14159 -3.14159 0.00001 -0.00021 0.00035 -0.00021 0.00035 -0.00084 -0.00084 0.00011 0.00003 0.00011 0.00011 0.00003 0.00011 -0.00003 -0.00003 -0.00014 0.00014 -0.00014 0.00014 -0.00011 0.00004 0.00004 -0.00008 -0.00004 -0.00008 -0.00004 -0.00009 -0.00003 -0.00009 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00013 -0.00010 -0.00003 0.00013 -0.00010 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00003 -0.00039 -0.00003 0.00042 -0.00039 -0.00003 0.00042 0.00006 -0.00018 0.00013 0.00006 -0.00018 0.00013 0.00003 0.00012 -0.00014 0.00003 0.00012 -0.00014 -0.00004 0.00019 -0.00015 -0.00004 0.00019 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00028 -0.00004 0.00028 0.00023 0.00023 -0.00043 0.00004 0.00014 -0.00043 0.00004 0.00014 0.00028 0.00028 -0.00064 0.00009 -0.00064 0.00009 -0.00054 0.00002 0.00002 -0.00047 -0.00007 -0.00047 -0.00007 -0.00047 -0.00006 -0.00047 -0.00006 0.00021 -0.00004 0.00021 -0.00004 -0.00006 -0.00006 -0.00007 -0.00007 0.00006 0.00009 -0.00016 0.00006 0.00009 -0.00016 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00011 0.00009 0.00021 -0.00030 0.00009 0.00021 -0.00030 0.00018 -0.00058 0.00039 0.00018 -0.00058 0.00039 -0.00010 -0.00005 0.00015 -0.00010 -0.00005 0.00015 -0.00017 -0.00004 0.00021 -0.00017 -0.00004 0.00021 -0.00020 -0.00024 0.00044 -0.00020 -0.00024 0.00044 0.00019 0.00011 -0.00030 0.00019 0.00011 -0.00030 0.00005 0.00024 -0.00029 0.00005 0.00024 -0.00029 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00053 0.00097 -0.00053 0.00097 -0.00082 -0.00082 0.00047 0.00006 0.00030 0.00047 0.00006 0.00030 -0.00008 -0.00008 -0.00019 0.00038 -0.00019 0.00038 -0.00017 0.00013 0.00013 -0.00001 -0.00008 -0.00001 -0.00008 -0.00003 -0.00006 -0.00003 -0.00006 0.00001 0.00006 0.00001 0.00006 0.00003 0.00003 -0.00018 -0.00018 -0.00019 0.00055 -0.00036 -0.00019 0.00055 -0.00036 0.00026 0.00010 -0.00037 0.00026 0.00010 -0.00037 0.00017 -0.00010 -0.00007 0.00017 -0.00010 -0.00007 0.00038 -0.00032 -0.00007 0.00038 -0.00032 -0.00007 0.00038 -0.00060 0.00022 0.00038 -0.00060 0.00022 -0.00154 -0.00007 0.00160 -0.00154 -0.00007 0.00160 0.00036 -0.00111 0.00075 0.00036 -0.00111 0.00075 -0.00001 0.00082 -0.00081 -0.00001 0.00082 -0.00081 -0.00027 0.00121 -0.00093 -0.00027 0.00121 -0.00093 -0.00026 -0.00020 -0.00047 0.00037 -0.00036 -0.00027 -0.00063 0.00051 0.00004 -0.00003 0.00013 0.00005 0.00020 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0.00023 0.00025 -0.00048 0.00026 0.00011 -0.00037 0.00026 0.00011 -0.00037 0.00057 -0.00089 0.00033 0.00057 -0.00089 0.00033 0.00028 -0.00065 0.00037 0.00028 -0.00065 0.00037 -0.00170 -0.00011 0.00181 -0.00170 -0.00011 0.00181 0.00017 -0.00136 0.00119 0.00017 -0.00135 0.00119 0.00019 0.00093 -0.00111 0.00019 0.00093 -0.00111 -0.00022 0.00145 -0.00123 -0.00022 0.00145 -0.00123 -0.00026 -0.00019 -0.00045 0.00036 -0.00035 -0.00026 -0.00060 0.00049 0.00004 -0.00003 0.00012 0.00005 0.00019 0.00015 0.00012 0.00008 -0.00012 -0.00008 -0.00003 0.00001 0.00006 -0.00004 0.00017 0.00007 0.00025 0.00020 0.00016 0.00011 -0.00016 -0.00011 -0.00004 0.00002 -0.00004 -0.00003 0.00005 0.00005 -0.00005 -0.00005 0.00006 0.00007 -0.00034 0.00061 -0.00030 0.00065 -0.00008 0.00000 -0.00013 -0.00005 -0.00045 0.00083 -0.00040 0.00088 -0.00011 -0.00001 -0.00016 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00001 -0.00008 -0.00004 0.00003 0.00005 -0.00005 -0.00003 0.00004 0.00006 -0.00006 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00003 2.69028 2.77624 2.69028 2.77624 2.34103 2.34103 2.76065 2.68907 2.67121 2.76065 2.68907 2.67121 2.60139 2.60139 2.79013 2.66156 2.79013 2.66156 2.71116 2.06955 2.06955 2.66813 2.06843 2.66813 2.06843 2.66869 2.06820 2.66869 2.06820 2.69049 2.06993 2.69049 2.06993 2.06900 2.06900 1.89930 1.89930 1.88222 2.30153 2.09943 1.88222 2.30153 2.09943 1.89390 2.10357 2.28572 1.89390 2.10357 2.28572 1.90330 2.12768 2.25220 1.90330 2.12768 2.25220 2.16152 2.05817 2.06350 2.16152 2.05817 2.06350 2.05889 2.11994 2.10436 2.05889 2.11994 2.10436 2.11237 1.84606 2.32476 2.11237 1.84606 2.32476 2.05486 2.10370 2.12462 2.05486 2.10370 2.12462 2.11991 2.08367 2.07961 2.11991 2.08367 2.07961 2.10560 2.09339 2.08419 2.10560 2.09339 2.08419 -0.00019 3.14145 3.14126 0.00027 -0.00026 3.14140 3.14114 0.00036 0.00003 3.14157 -3.14150 0.00004 0.00014 -3.14148 -3.14151 0.00006 3.14150 -0.00006 -0.00002 -3.14158 0.00004 3.14156 -3.14147 0.00005 0.00019 -3.14144 -3.14148 0.00008 3.14147 -0.00008 -0.00003 -3.14158 -0.00003 3.14157 -3.14156 0.00004 -0.00004 3.14156 -3.14155 0.00005 -0.00025 -3.14113 3.14137 0.00049 -0.00006 3.14159 3.14150 -0.00004 -0.00034 -3.14098 3.14129 0.00066 -0.00008 3.14159 3.14147 -0.00005 -3.14159 0.00000 0.00000 -3.14159 -0.00001 -3.14158 3.14155 -0.00002 -0.00002 -3.14158 3.14153 -0.00003 0.00002 -3.14156 3.14156 -0.00002 0.00003 -3.14155 3.14155 -0.00003 0.00001 -3.14159 3.14158 -0.00002 0.00002 -3.14159 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000132 0.003053 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.463876e-06 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 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 7 15 8 16 15 16 7 9 13 8 10 14 11 12 15 17 16 18 12 23 24 19 25 20 26 21 27 22 28 21 29 22 30 31 32 1.4239 1.4685 1.4239 1.4685 1.2391 1.2391 1.4608 1.4229 1.4133 1.4608 1.4229 1.4133 1.3765 1.3765 1.4769 1.4082 1.4769 1.4082 1.4351 1.0951 1.0951 1.4122 1.0946 1.4122 1.0946 1.4125 1.0945 1.4125 1.0945 1.4236 1.0953 1.4236 1.0953 1.0949 1.0949 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 7 7 12 8 8 11 5 5 19 6 6 20 1 1 3 2 2 4 9 9 21 10 10 22 13 13 21 14 14 22 17 17 19 18 18 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 9 13 13 10 14 14 5 11 11 6 12 12 15 17 17 16 18 18 12 23 23 11 24 24 19 25 25 20 26 26 3 9 9 4 10 10 21 27 27 22 28 28 21 29 29 22 30 30 19 31 31 20 32 32 108.8358 108.8358 107.8507 131.8311 120.3182 107.8507 131.8311 120.3182 108.4994 120.5114 130.9892 108.4994 120.5114 130.9893 109.0366 121.9009 129.0626 109.0366 121.9009 129.0626 123.8136 117.9755 118.2109 123.8136 117.9755 118.2109 117.9496 121.5007 120.5497 117.9496 121.5007 120.5497 121.1276 105.7776 133.0948 121.1276 105.7776 133.0948 117.7253 120.6109 121.6638 117.7253 120.6109 121.6638 121.451 119.3322 119.2168 121.451 119.3322 119.2168 120.655 119.8593 119.4857 120.655 119.8594 119.4857 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 D77 D78 D79 D80 D81 D82 D83 15 15 7 7 16 16 8 8 9 9 13 13 7 7 13 13 7 7 9 9 10 10 14 14 8 8 14 14 8 8 10 10 1 1 5 5 2 2 6 6 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 23 23 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 15 15 8 8 16 16 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 11 3 9 6 12 4 10 1 11 1 11 15 17 15 17 19 25 19 25 2 12 2 12 16 18 16 18 20 26 20 26 12 23 12 23 11 24 11 24 1 3 1 3 21 27 21 27 2 4 2 4 22 28 22 28 8 24 8 24 21 29 21 29 22 30 22 30 19 31 19 31 20 32 20 32 17 31 17 31 18 32 18 0.0036 180.0027 180.0065 -0.0052 0.005 180.0037 180.0088 -0.007 -0.0005 180.0005 -180.0018 -0.0007 -0.0028 -180.0023 -180.0017 -0.0012 180.0016 0.0013 0.0002 -180.0001 -0.0008 180.0007 -180.0024 -0.0009 -0.0036 -180.003 -180.0023 -0.0016 180.0022 0.0016 0.0005 -180.0002 0.0006 180.0005 -180.0006 -0.0007 0.0008 180.0007 -180.0009 -0.001 0.0049 -180.0088 180.0044 -0.0093 0.0015 180.0001 180.002 0.0006 0.0066 -180.012 180.0058 -0.0127 0.0017 180.0001 180.0025 0.0009 -180.0001 0.0 0.0 -179.9999 0.0005 -179.9999 180.0008 0.0004 0.0005 -180.0 180.0011 0.0006 -0.0007 -180.0009 180.0007 0.0005 -0.0007 -180.001 180.0009 0.0006 -0.0003 -180.0001 180.0002 0.0003 -0.0004 -180.0001 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.045857 0.000000 2.253643 7.296808 0.000000 7.296819 2.253653 9.549040 0.000000 2.336806 5.282219 3.535493 7.329718 0.000000 5.282176 2.336807 7.329650 3.535503 6.423696 0.000000 1.418040 4.182612 3.436201 6.368631 1.472408 5.023798 0.000000 4.182570 1.418047 6.368574 3.436225 5.023791 1.472421 3.680918 0.000000 2.340826 6.484593 2.480347 8.616222 1.422548 7.308011 2.338182 6.008842 0.000000 6.484567 2.340828 8.616173 2.480351 7.308035 1.422554 6.008868 2.338205 8.342531 0.000000 2.390827 2.840097 4.613131 5.036172 2.573495 3.880837 1.342522 2.454389 3.660613 4.738217 0.000000 2.840023 2.390874 5.036087 4.613189 3.880791 2.573538 2.454352 1.342555 4.738152 3.660666 1.450356 0.000000 3.698845 5.587370 4.821877 7.383206 1.385026 7.133251 2.605957 5.670369 2.440439 7.811083 3.291881 4.731229 0.000000 5.587321 3.698852 7.383121 4.821887 7.133242 1.385030 5.670371 2.605974 7.811047 2.440441 4.731271 3.291922 8.021168 0.000000 1.437243 6.380561 1.193495 8.614794 2.352108 6.719082 2.332898 5.601673 1.481290 7.915260 3.597669 4.260855 3.670093 6.981863 0.000000 6.380557 1.437246 8.614775 1.193496 6.719128 2.352117 5.601715 2.332920 7.915286 1.481295 4.260931 3.597725 6.981921 3.670103 7.752014 0.000000 3.700197 7.716348 3.240430 9.777280 2.448028 8.668437 3.659917 7.340453 1.383809 9.663692 4.939981 6.095130 2.852419 9.194338 2.600918 9.153431 0.000000 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5.862918 9.883538 3.975085 10.196144 2.903456 11.897930 1.094513 11.285347 3.465433 12.212522 2.194565 6.804191 6.307844 9.250336 5.069702 12.741434 0.000000 5.740969 7.505764 6.355944 9.185639 3.416586 9.222856 4.770517 7.763530 3.888787 9.806668 5.447857 6.882087 2.170136 10.179227 5.347366 8.867784 3.447857 11.212114 1.095344 11.532953 2.179172 12.002230 5.063965 7.435232 2.505173 9.991757 4.362529 11.753850 0.000000 7.505764 5.740969 9.185639 6.355944 9.222856 3.416586 7.763530 4.770517 9.806668 3.888787 6.882087 5.447857 10.179227 2.170136 8.867784 5.347366 11.212114 3.447857 11.532953 1.095344 12.002230 2.179172 7.435232 5.063965 9.991757 2.505173 11.753850 4.362529 12.329848 0.000000 5.747392 9.045001 5.367470 11.023320 3.912280 10.342995 5.346490 8.943971 3.413057 11.189002 6.466175 7.796165 3.455799 11.042325 4.761550 10.493279 2.175721 12.586294 2.181715 12.449830 1.094880 13.158758 6.484909 8.026314 4.356081 10.615319 2.532197 13.278628 2.497189 13.089635 0.000000 9.045001 5.747392 11.023321 5.367471 10.342995 3.912280 8.943971 5.346490 11.189003 3.413057 7.796165 6.466175 11.042325 3.455799 10.493279 4.761550 12.586294 2.175721 12.449830 2.181715 13.158758 1.094880 8.026314 6.484909 10.615319 4.356081 13.278628 2.532198 13.089635 2.497189 14.252152 0.000000 0.6865774 0.1150098 0.0985085 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= 228 228 228 228 229 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9385 LenP2D= 30151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -991.207192507248 -991.304437547256 -0.097245040009 -991.390843405967 -0.086405858711 -990.861020559661 0.529822846306 -991.518069706820 -0.657049147158 -991.556843389813 -0.038773682993 -991.559363753366 -0.002520363553 -991.559538958961 -0.000175205595 -991.559551389711 -0.000012430750 -991.559509914910 0.000041474801 -991.559517607994 -0.000007693084 -991.559514939824 0.000002668170 -991.559518155837 -0.000003216013 -991.559518279155 -0.000000123317 -991.559518279971 -0.000000000817 -991.559518280061 -0.000000000089 -991.559518280101 -0.000000000041 -991.559518280 17 9.878783851698e+02 -5.378606791097e+03 1.866413202937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.75170015e-05 -6.57087354e-06 7.15814959e-05 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013671522 0.008327789 0.000011966 -0.013677302 -0.008329282 0.000014692 -0.032969208 -0.070840936 0.000005157 0.032967739 0.070837067 0.000009308 0.013114331 -0.019169312 0.000001000 -0.013115962 0.019169383 -0.000000917 -0.029314740 -0.005267617 0.000001458 0.029294241 0.005256113 0.000003128 0.017605638 -0.003804784 0.000015149 -0.017610985 0.003805004 0.000018695 0.033247899 0.011361774 -0.000001166 -0.033212964 -0.011345830 -0.000000392 -0.002034473 0.015382642 -0.000008555 0.002031031 -0.015379741 -0.000007195 0.014657699 0.053788170 -0.000030153 -0.014657599 -0.053792062 -0.000041462 -0.014793560 -0.002512163 -0.000003616 0.014792603 0.002513206 0.000000972 0.008247797 0.015432446 0.000003326 -0.008247429 -0.015433875 0.000002579 -0.014696108 -0.008479132 -0.000000763 0.014697274 0.008478905 -0.000003402 -0.002488209 -0.001600807 0.000000723 0.002491303 0.001602513 0.000000243 0.002298612 0.003239360 0.000002635 -0.002298426 -0.003238867 0.000002060 -0.001410951 -0.002260368 0.000002438 0.001410614 0.002260040 0.000001690 -0.001150180 0.002111817 0.000000200 0.001149726 -0.002111407 0.000000360 -0.002930088 0.001238326 -0.000000220 0.002930158 -0.001238372 0.000000060 0.070840936 0.016808212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.574543652280 -991.574579842467 -0.000036190187 -991.574570456565 0.000009385902 -991.574584588630 -0.000014132065 -991.574584775226 -0.000000186596 -991.574584823384 -0.000000048158 -991.574584831734 -0.000000008350 -991.574584832827 -0.000000001094 -991.574584832910 -0.000000000082 -991.574584832885 0.000000000024 -991.574584833 10 9.868603874126e+02 -5.344943970168e+03 1.850157482652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826558 -18.826556 -18.779219 -18.779219 -10.041984 -10.041978 -9.992199 -9.992192 -9.952141 -9.952136 -9.946081 -9.946075 -9.941749 -9.941747 -9.941687 -9.941683 -9.940660 -9.940657 -9.937277 -9.937275 -9.937061 -9.936809 -1.024307 -1.024111 -0.964691 -0.964394 -0.815835 -0.815681 -0.765930 -0.734296 -0.729395 -0.723525 -0.711970 -0.686628 -0.623483 -0.604951 -0.604101 -0.583837 -0.564566 -0.561632 -0.534421 -0.518424 -0.482030 -0.479759 -0.456288 -0.450253 -0.443111 -0.442714 -0.428127 -0.425191 -0.424577 -0.420015 -0.415383 -0.398308 -0.391904 -0.388168 -0.371654 -0.352802 -0.351961 -0.350990 -0.350912 -0.346641 -0.337386 -0.336391 -0.334736 -0.331903 -0.324185 -0.273298 -0.265903 -0.260026 -0.260008 -0.259784 -0.247813 -0.246324 -0.199668 -0.133094 -0.099821 -0.089683 -0.069155 -0.022902 -0.017435 -0.000660 0.038049 0.048342 0.063922 0.071554 0.084290 0.087417 0.096904 0.097454 0.098876 0.101871 0.108760 0.119111 0.120191 0.122535 0.131217 0.154996 0.164349 0.165226 0.179748 0.184437 0.187127 0.202440 0.209968 0.212820 0.224610 0.224751 0.227955 0.234960 0.236153 0.242796 0.245529 0.256677 0.268808 0.272852 0.277745 0.279397 0.281355 0.290529 0.296158 0.296865 0.303997 0.307308 0.314667 0.319084 0.329602 0.330246 0.341194 0.343074 0.348683 0.351954 0.355955 0.360207 0.361768 0.368740 0.382485 0.383681 0.386993 0.388855 0.396742 0.396925 0.403566 0.406340 0.413822 0.417463 0.418017 0.425142 0.440062 0.451942 0.456150 0.474062 0.483921 0.487264 0.515961 0.523170 0.529852 0.542248 0.547180 0.550536 0.556928 0.576555 0.589673 0.594827 0.599880 0.606764 0.613255 0.646825 0.661333 0.670909 0.676474 0.709733 0.710686 0.716635 0.727439 0.744331 0.785137 0.786157 0.794165 0.802675 0.804864 0.827819 0.846649 0.859552 0.874532 0.886745 0.894311 0.910746 0.920772 0.926323 0.946079 0.967915 0.976653 0.978954 1.001150 1.008132 1.036652 1.074407 1.074992 1.089673 1.115094 1.125219 1.150514 1.160649 1.184198 1.186850 1.203174 1.234245 1.246456 1.255885 1.371882 1.389606 1.437162 1.446226 1.674396 1.674593 1.716207 1.728680 22.218872 22.351789 22.448979 22.455338 22.489846 22.499078 22.540893 22.550336 22.551370 22.582773 22.643055 22.649931 22.667542 22.681659 22.730706 22.742151 22.771557 22.773197 41.509219 41.512679 41.531120 41.532484 29.115548 29.115698 29.116677 29.116683 15.955447 15.956023 15.953445 15.954202 15.951335 15.951809 15.950960 15.951589 15.954273 15.954442 15.954762 15.955256 15.955891 15.956255 15.955967 15.956146 15.953578 15.953601 2.444165 2.448256 2.734847 2.740594 1.578430 1.585133 1.678507 1.741404 1.692418 1.679598 1.644820 1.747014 1.856546 1.634526 1.608738 1.638149 1.692222 1.773669 1.349133 1.298186 1.580849 1.508100 1.532861 1.516496 1.449295 1.429892 1.327988 1.361165 1.492215 1.302384 1.269057 1.552299 2.205842 2.323529 1.548860 1.392324 1.506163 1.515090 1.237534 1.218969 1.458412 2.320837 1.585790 1.677658 2.089955 1.999889 1.525012 1.272101 1.296910 1.201034 2.429452 2.449408 1.646883 1.672162 1.783044 1.595260 1.444806 1.663342 1.815630 2.090627 1.878177 2.528138 2.032413 1.865911 1.251270 1.197010 1.926277 1.921813 1.853898 1.541615 1.292057 1.222122 1.238813 1.803328 2.228952 1.384581 1.565664 1.222244 0.994473 1.988689 1.662316 1.685979 1.644768 1.305688 1.215827 1.595817 1.205777 1.661659 1.217734 1.381503 1.108252 1.264896 1.281735 2.096139 1.299190 2.199908 1.266643 1.313306 1.552496 1.442798 1.882319 1.969679 2.119017 2.023472 1.362202 1.494826 1.507051 2.326905 1.560335 1.626310 1.914248 1.433052 1.435747 1.812066 1.433845 2.305258 1.496238 1.815665 2.008272 1.986588 2.124394 1.444284 1.463178 2.258730 2.264286 2.181214 1.501913 2.051275 2.180741 2.140686 2.660711 1.512190 2.912375 2.611119 1.540511 1.595513 2.675779 1.996094 2.179726 2.429341 3.252752 2.490388 2.301295 2.691896 2.083070 2.650481 2.444365 2.445053 2.062736 2.668808 2.793288 3.121308 2.709371 2.433226 2.482103 2.461443 2.627052 2.656880 2.675224 2.271816 2.657176 2.835296 2.733311 2.680903 2.863571 2.841520 2.739060 2.916212 2.855648 2.947461 2.719057 2.748452 2.889833 2.963615 3.091891 2.867568 2.963594 2.851051 2.787093 2.537258 2.848294 2.796790 3.003135 2.998386 2.952256 3.129616 2.719684 2.797113 2.993533 2.798401 2.866510 2.900659 5.169571 5.180166 5.433741 5.432985 57.410180 57.407027 57.403585 57.404210 57.408144 57.406963 57.406232 57.401528 57.401462 57.402069 57.398843 57.397776 57.398678 57.393916 57.403030 57.395913 57.383710 57.386625 105.845261 105.846011 105.841220 105.840857 9.868603874126D+02 PT1420.100S 2018-02-12T14:08:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.283280 -0.283279 -0.139208 -0.139208 0.198281 0.198283 0.329677 0.329645 0.107551 0.107553 -0.359287 -0.359275 -0.384770 -0.384770 0.072819 0.072822 -0.380025 -0.380026 -0.223506 -0.223504 -0.225048 -0.225048 0.276921 0.276922 0.258464 0.258464 0.268847 0.268847 0.240065 0.240064 0.242504 0.242503 0.00000 -10.04198 -9.99220 -9.99219 -9.95214 -9.95214 -9.94608 -9.94607 -9.94175 -9.94175 -9.94169 -9.94168 -9.94066 -9.94066 -9.93728 -9.93728 -9.93706 -9.93681 -1.02431 -1.02411 -0.96469 -0.96439 -0.81583 -0.81568 -0.76593 -0.73430 -0.72940 -0.72352 -0.71197 -0.68663 -0.62348 -0.60495 -0.60410 -0.58384 -0.56457 -0.56163 -0.53442 -0.51842 -0.48203 -0.47976 -0.45629 -0.45025 -0.44311 -0.44271 -0.42813 -0.42519 -0.42458 -0.42001 -0.41538 -0.39831 -0.39190 -0.38817 -0.37165 -0.35280 -0.35196 -0.35099 -0.35091 -0.34664 -0.33739 -0.33639 -0.33474 -0.33190 -0.32418 -0.27330 -0.26590 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0.01337 0.00341 0.01137 0.01220 0.01097 0.01491 0.01472 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13246 0.85919 0.95748 0.91158 1.09702 1.06126 1.23966 0.30050 0.25350 0.47102 1.13246 0.85919 0.95748 0.91158 1.09702 1.06126 1.23966 0.30050 0.25350 0.47102 1.13255 0.85910 0.98242 0.85127 1.26345 1.09182 1.01286 0.39962 0.22145 0.35793 1.13255 0.85910 0.98242 0.85127 1.26345 1.09182 1.01286 0.39962 0.22145 0.35793 1.17431 0.81376 0.75316 0.47750 0.90378 0.93846 0.78206 -0.11101 -0.15936 0.22576 1.17431 0.81376 0.75316 0.47750 0.90378 0.93846 0.78206 -0.11101 -0.15936 0.22576 1.17443 0.81370 0.77012 0.36675 0.97023 0.73720 0.82601 -0.10374 -0.06354 0.20610 1.17443 0.81370 0.77012 0.36675 0.97023 0.73720 0.82601 -0.10374 -0.06354 0.20610 1.17427 0.81384 0.74799 0.46681 0.93588 0.88829 0.81195 -0.11920 -0.07635 0.24326 1.17427 0.81384 0.74799 0.46681 0.93588 0.88829 0.81195 -0.11920 -0.07635 0.24326 1.17430 0.81400 0.74863 0.55213 0.90801 0.95368 0.77480 0.02299 0.14243 0.24026 1.17430 0.81400 0.74863 0.55213 0.90801 0.95368 0.77480 0.02299 0.14243 0.24026 1.17437 0.81403 0.75204 0.55924 0.93247 0.92538 0.75694 0.12326 0.10840 0.22693 1.17437 0.81403 0.75204 0.55924 0.93247 0.92538 0.75694 0.12326 0.10840 0.22693 1.17462 0.81380 0.80060 0.24845 0.77878 0.91670 0.74928 0.19001 0.08188 0.16551 1.17462 0.81380 0.80060 0.24845 0.77878 0.91670 0.74928 0.19001 0.08188 0.16551 1.17440 0.81400 0.75471 0.57491 0.92934 0.94206 0.73459 0.11431 0.11723 0.21257 1.17440 0.81400 0.75471 0.57491 0.92934 0.94206 0.73459 0.11431 0.11723 0.21257 1.17444 0.81410 0.75902 0.53033 0.91209 0.94457 0.73550 -0.02361 0.13616 0.23658 1.17444 0.81410 0.75902 0.53033 0.91209 0.94457 0.73550 -0.02361 0.13616 0.23658 1.17442 0.81415 0.75673 0.53352 0.94304 0.90778 0.74902 0.13899 -0.03638 0.24142 1.17442 0.81415 0.75673 0.53352 0.94304 0.90778 0.74902 0.13899 -0.03638 0.24142 0.50855 0.21940 0.50855 0.21940 0.51354 0.23294 0.51354 0.23294 0.51111 0.22011 0.51111 0.22011 0.51431 0.24797 0.51431 0.24797 0.51415 0.24545 0.51415 0.24545 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 29 30 31 32 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.283657 -0.283657 -0.172472 -0.172472 0.201584 0.201584 0.302740 0.302740 0.113247 0.113247 -0.331250 -0.331250 -0.373067 -0.373067 0.080384 0.080384 -0.368113 -0.368113 -0.219191 -0.219191 -0.222686 -0.222686 0.272047 0.272047 0.253520 0.253520 0.268783 0.268783 0.237727 0.237727 0.240404 0.240404 0.00000 -1.96522701e-07 -2.04790742e-07 -7.35618956e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0002 0.0002 -90.6364 -136.8603 -129.5405 -37.4978 -0.0004 -0.0004 28.3760 -17.8479 -10.5281 -37.4978 -0.0004 -0.0004 -0.0790 -0.0270 0.1271 -0.0447 -0.0278 0.0339 -0.0376 -0.0085 0.0443 0.0075 -9294.4035 -2069.5150 -135.6612 -605.9646 -0.0164 -441.3844 -0.0144 -0.0225 -0.0094 -2331.5517 -2097.3774 -350.8523 -0.0087 -0.0156 71.5136 0 -991.5745848 5.66E-9 2.726E-4 21.0968515,-13.2694905,-7.827361,-27.8787189,-0.0002885,-0.0003132 C01 [X(C18H10O4)] -0.0000002 -0.0000002 -0.0000736 @ 0.000419149 0.000143929 -0.000007675 -0.000419169 -0.000143980 -0.000010410 0.000601888 0.000683010 -0.000009622 -0.000601888 -0.000683021 -0.000013002 0.000149617 0.000101651 0.000000473 -0.000149550 -0.000101782 0.000000417 0.000030324 -0.000326691 -0.000000298 -0.000030409 0.000326778 -0.000000293 0.000325716 -0.000167708 -0.000007406 -0.000325668 0.000167686 -0.000010174 0.000064911 -0.000192868 -0.000000335 -0.000064910 0.000192852 -0.000000369 -0.000283041 0.000116686 0.000000530 0.000283063 -0.000116710 0.000001011 -0.001212156 -0.000563799 0.000026073 0.001212222 0.000563941 0.000035139 -0.000224798 0.000298962 -0.000003342 0.000224775 -0.000298985 -0.000003968 0.000235751 0.000054460 0.000000163 -0.000235784 -0.000054435 0.000000184 -0.000094660 -0.000247310 0.000000866 0.000094638 0.000247342 0.000000962 -0.000028544 0.000047721 0.000000207 0.000028529 -0.000047740 0.000000275 0.000022283 -0.000071412 -0.000000065 -0.000022291 0.000071402 -0.000000152 0.000130385 -0.000067986 0.000000189 -0.000130374 0.000067991 0.000000163 -0.000118928 -0.000019781 -0.000000188 0.000118922 0.000019783 -0.000000268 0.000044216 0.000167830 0.000000407 -0.000044214 -0.000167817 0.000000507 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000253508 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23434.inp" -scrdir="/scratch/" chk=000253508-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253508 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001212 0.000273 0.004629 0.001468 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.852325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.3514755062 240 568 240 75 75 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 32 32 32 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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154151 0.000000 2.360746 7.514715 0.000000 7.514714 2.360745 9.875365 0.000000 2.341306 5.340645 3.582341 7.526607 0.000000 5.340645 2.341305 7.526608 3.582339 6.437633 0.000000 1.423935 4.274658 3.521205 6.586364 1.460849 5.060152 0.000000 4.274658 1.423935 6.586364 3.521204 5.060152 1.460848 3.746373 0.000000 2.348844 6.560974 2.493466 8.821839 1.422942 7.346945 2.330932 6.071674 0.000000 6.560974 2.348844 8.821840 2.493466 7.346945 1.422942 6.071674 2.330932 8.400096 0.000000 2.431576 2.898236 4.749818 5.218270 2.581992 3.883886 1.376488 2.480451 3.683484 4.768905 0.000000 2.898237 2.431575 5.218271 4.749817 3.883886 2.581992 2.480451 1.376487 4.768905 3.683484 1.435059 0.000000 3.732151 5.627367 4.878742 7.567883 1.413315 7.144065 2.624025 5.696114 2.460204 7.844857 3.306333 4.734071 0.000000 5.627367 3.732150 7.567884 4.878740 7.144065 1.413315 5.696114 2.624024 7.844856 2.460203 4.734071 3.306333 8.039100 0.000000 1.468465 6.507349 1.239131 8.856935 2.361562 6.809107 2.352480 5.718639 1.476912 8.019905 3.657613 4.344066 3.701193 7.059326 0.000000 6.507349 1.468465 8.856937 1.239129 6.809107 2.361562 5.718640 2.352481 8.019906 1.476913 4.344066 3.657613 7.059326 3.701193 7.901816 0.000000 3.730978 7.806990 3.216426 10.000133 2.474987 8.728267 3.677671 7.421525 1.408192 9.740865 4.983696 6.146472 2.880651 9.252138 2.604898 9.274724 0.000000 7.806990 3.730977 10.000134 3.216425 8.728267 2.474987 7.421525 3.677671 9.740865 1.408192 6.146472 4.983696 9.252138 2.880651 9.274724 2.604898 11.098346 0.000000 4.703538 7.025353 5.265387 8.901310 2.421274 8.547234 3.841361 7.103367 2.793561 9.255973 4.688490 6.102784 1.412172 9.408270 4.253041 8.445543 2.464209 10.663514 0.000000 7.025353 4.703538 8.901311 5.265387 8.547234 2.421274 7.103367 3.841361 9.255973 2.793561 6.102784 4.688490 9.408271 1.412172 8.445543 4.253042 10.663514 2.464210 10.788532 0.000000 4.709350 7.993397 4.596672 10.021066 2.817595 9.250538 4.252987 7.856176 2.414296 10.111465 5.376813 6.701442 2.473638 9.949092 3.836940 9.449179 1.412476 11.505707 1.423628 11.356022 0.000000 7.993397 4.709350 10.021067 4.596672 9.250539 2.817595 7.856176 4.252987 10.111465 2.414296 6.701442 5.376813 9.949092 2.473638 9.449179 3.836941 11.505707 1.412477 11.356022 1.423628 12.065633 0.000000 3.411970 2.560263 5.640562 4.675396 2.851604 4.183750 2.123231 2.724591 4.178381 4.768206 1.095079 2.178152 3.082706 5.265391 4.473229 4.015397 5.324751 6.176368 4.490882 6.553018 5.434409 6.940518 0.000000 2.560264 3.411969 4.675398 5.640560 4.183751 2.851603 2.724592 2.123229 4.768207 4.178380 2.178153 1.095079 5.265391 3.082705 4.015398 4.473229 6.176369 5.324750 6.553018 4.490881 6.940519 5.434408 3.134916 0.000000 4.286605 5.000619 5.774826 6.746208 2.193726 6.782894 2.963637 5.322879 3.461525 7.307338 3.175434 4.587466 1.094646 7.823928 4.554764 6.369615 3.975239 8.711065 2.182642 9.139520 3.464814 9.533276 2.599575 5.315505 0.000000 5.000619 4.286604 6.746209 5.774825 6.782894 2.193726 5.322879 2.963636 7.307338 3.461524 4.587466 3.175434 7.823928 1.094646 6.369615 4.554764 8.711065 3.975239 9.139519 2.182641 9.533275 3.464813 5.315504 2.599575 7.758676 0.000000 4.261679 8.734575 3.080395 10.974727 3.465147 9.480843 4.507596 8.238404 2.179591 10.568929 5.862918 6.915776 3.975086 9.883538 2.903456 10.196144 1.094513 11.897931 3.465433 11.285347 2.194564 12.212522 6.307844 6.804192 5.069702 9.250336 0.000000 8.734575 4.261679 10.974728 3.080395 9.480843 3.465147 8.238404 4.507597 10.568929 2.179592 6.915776 5.862918 9.883538 3.975086 10.196144 2.903456 11.897931 1.094513 11.285347 3.465434 12.212522 2.194565 6.804191 6.307844 9.250336 5.069702 12.741434 0.000000 5.740969 7.505763 6.355944 9.185638 3.416586 9.222856 4.770517 7.763530 3.888787 9.806667 5.447857 6.882087 2.170136 10.179226 5.347366 8.867784 3.447857 11.212114 1.095344 11.532953 2.179172 12.002230 5.063965 7.435232 2.505173 9.991757 4.362529 11.753849 0.000000 7.505763 5.740968 9.185639 6.355944 9.222856 3.416586 7.763530 4.770516 9.806667 3.888786 6.882087 5.447857 10.179226 2.170136 8.867784 5.347366 11.212114 3.447857 11.532953 1.095343 12.002230 2.179171 7.435232 5.063964 9.991757 2.505173 11.753849 4.362529 12.329847 0.000000 5.747393 9.045001 5.367470 11.023320 3.912280 10.342995 5.346491 8.943971 3.413058 11.189002 6.466175 7.796166 3.455799 11.042325 4.761549 10.493279 2.175721 12.586295 2.181715 12.449830 1.094880 13.158758 6.484910 8.026315 4.356082 10.615319 2.532197 13.278628 2.497190 13.089635 0.000000 9.045001 5.747393 11.023321 5.367471 10.342995 3.912280 8.943971 5.346491 11.189002 3.413058 7.796166 6.466175 11.042325 3.455799 10.493279 4.761550 12.586295 2.175721 12.449830 2.181715 13.158758 1.094880 8.026314 6.484909 10.615319 4.356082 13.278628 2.532198 13.089635 2.497189 14.252153 0.000000 C18H10O4 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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,11,12,5,6,9,10,7,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s7;s8s11;s5;s6;s1s3s9;s2s4s10;s9;s10;s13;s14;s17s19;s18s20;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6865773 0.1150098 0.0985085 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= 11628 NPrTT= 61218 LenC2= 9385 LenP2D= 30151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -991.230313223820 -991.307908427793 -0.077595203973 -991.351100055070 -0.043191627277 -990.877538258739 0.473561796332 -991.546500155366 -0.668961896627 -991.569866730640 -0.023366575274 -991.574262982525 -0.004396251884 -991.574614115120 -0.000351132595 -991.574629186129 -0.000015071010 -991.574636190527 -0.000007004397 -991.574579558100 0.000056632427 -991.574586832268 -0.000007274168 -991.574583715825 0.000003116444 -991.574587142489 -0.000003426664 -991.574587291670 -0.000000149182 -991.574587293311 -0.000000001640 -991.574587293359 -0.000000000049 -991.574587293422 -0.000000000063 -991.574587293 18 9.868603704824e+02 -5.344943877602e+03 1.850157444320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 4.34D+03 6.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 6.74D+02 6.18D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 3.21D+00 2.48D-01. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 2.30D-03 4.37D-03. 88 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 5.37D-07 6.88D-05. 23 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 2.39D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 3.71D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 597.680 7.224 237.315 -0.002 -0.002 77.261 1420.913 181.058 589.986 -0.008 -0.007 115.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2730S 2018-02-12T14:20:03.000+01:00 -18.82656 -18.82656 -18.77922 -18.77922 -10.04198 -10.04198 -9.99220 -9.99219 -9.95214 -9.95214 -9.94608 -9.94608 -9.94175 -9.94175 -9.94169 -9.94168 -9.94066 -9.94066 -9.93728 -9.93728 -9.93706 -9.93681 -1.02431 -1.02411 -0.96469 -0.96439 -0.81583 -0.81568 -0.76593 -0.73430 -0.72940 -0.72352 -0.71197 -0.68663 -0.62348 -0.60495 -0.60410 -0.58384 -0.56457 -0.56163 -0.53442 -0.51842 -0.48203 -0.47976 -0.45629 -0.45025 -0.44311 -0.44271 -0.42813 -0.42519 -0.42458 -0.42001 -0.41538 -0.39831 -0.39190 -0.38817 -0.37165 -0.35280 -0.35196 -0.35099 -0.35091 -0.34664 -0.33739 -0.33639 -0.33474 -0.33190 -0.32418 -0.27330 -0.26590 -0.26003 -0.26001 -0.25978 -0.24781 -0.24632 -0.19967 -0.13309 -0.09982 -0.08968 -0.06915 -0.02290 -0.01744 -0.00066 0.03805 0.04834 0.06392 0.07155 0.08429 0.08742 0.09690 0.09745 0.09888 0.10187 0.10876 0.11911 0.12019 0.12253 0.13122 0.15500 0.16435 0.16523 0.17975 0.18444 0.18713 0.20244 0.20997 0.21282 0.22461 0.22475 0.22795 0.23496 0.23615 0.24280 0.24553 0.25668 0.26881 0.27285 0.27774 0.27940 0.28135 0.29053 0.29616 0.29686 0.30400 0.30731 0.31467 0.31908 0.32960 0.33025 0.34119 0.34307 0.34868 0.35195 0.35595 0.36021 0.36177 0.36874 0.38249 0.38368 0.38699 0.38886 0.39674 0.39692 0.40356 0.40634 0.41382 0.41746 0.41802 0.42514 0.44006 0.45194 0.45615 0.47406 0.48392 0.48726 0.51596 0.52317 0.52985 0.54225 0.54718 0.55054 0.55693 0.57655 0.58967 0.59483 0.59988 0.60676 0.61325 0.64682 0.66133 0.67091 0.67647 0.70973 0.71069 0.71663 0.72744 0.74433 0.78514 0.78616 0.79417 0.80268 0.80486 0.82782 0.84665 0.85955 0.87453 0.88675 0.89431 0.91075 0.92077 0.92632 0.94608 0.96791 0.97665 0.97895 1.00115 1.00813 1.03665 1.07441 1.07499 1.08967 1.11509 1.12522 1.15051 1.16065 1.18420 1.18685 1.20317 1.23424 1.24646 1.25588 1.37188 1.38961 1.43716 1.44623 1.67439 1.67459 1.71621 1.72868 22.21887 22.35179 22.44898 22.45534 22.48985 22.49908 22.54089 22.55034 22.55137 22.58277 22.64305 22.64993 22.66754 22.68166 22.73071 22.74215 22.77156 22.77320 41.50922 41.51268 41.53112 41.53248 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 29 30 31 32 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.283657 -0.283657 -0.172472 -0.172471 0.201585 0.201586 0.302736 0.302736 0.113246 0.113245 -0.331247 -0.331247 -0.373066 -0.373066 0.080383 0.080383 -0.368114 -0.368114 -0.219190 -0.219191 -0.222686 -0.222686 0.272046 0.272046 0.253521 0.253521 0.268784 0.268784 0.237728 0.237728 0.240404 0.240404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.283657 -0.283657 -0.172472 -0.172471 0.201585 0.201586 0.302736 0.302736 0.113246 0.113245 -0.059201 -0.059201 -0.119545 -0.119545 0.080383 0.080383 -0.099331 -0.099331 0.018537 0.018537 0.017718 0.017718 0.00000 -2.63095514e-06 -2.41930847e-06 -7.38696273e-05 5.97679837e+02 7.22356576e+00 2.37314616e+02 -2.40319069e-03 -1.88637947e-03 7.72609531e+01 -0.0012 -0.0009 -0.0004 4.5759 8.0071 13.0764 33.0934 38.3731 39.8661 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 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|A|A|A|A|A|A|A|A|A|A|A|A 33.0934 38.3731 39.8661 91.1164 124.0085 142.8056 151.6925 156.8313 194.9168 203.2770 213.5569 261.7238 302.6183 319.9719 367.2405 416.0095 417.5138 455.8765 488.2249 521.0743 522.7369 537.1304 558.7857 576.3124 613.6314 617.4293 626.7705 640.2198 657.8862 660.4302 676.9002 721.5919 726.4201 760.9333 761.9366 780.4265 780.7001 810.0154 867.1110 868.2067 874.6159 888.5857 888.7504 890.3085 913.1293 970.8750 970.9471 997.7610 1002.8915 1002.9255 1005.7112 1024.5749 1031.4789 1085.3141 1091.0371 1171.2491 1172.3798 1179.4833 1182.7411 1208.1375 1233.2436 1269.0746 1273.6313 1295.3676 1302.6185 1343.4519 1408.0215 1412.1328 1448.0150 1453.5358 1458.4877 1464.3277 1591.8577 1592.0692 1612.1976 1613.9808 1636.0259 1641.4356 1712.9114 1715.5950 3139.4352 3139.4398 3148.9836 3150.7353 3151.1155 3159.7505 3162.0015 3162.1177 3174.6236 3174.7222 6.8331 6.2237 6.6811 5.3315 7.1179 5.1448 7.1315 8.7000 5.6950 6.3194 6.7699 6.6357 8.1202 3.4413 6.3919 3.0881 3.3059 4.8623 3.3239 6.7984 8.5733 7.0445 8.2892 9.0997 3.9834 9.8042 5.1030 6.7007 4.8778 4.9119 7.5572 6.4661 6.7016 4.1084 4.3972 1.4291 1.4136 8.2666 6.8135 9.4254 7.5851 1.3931 1.4264 1.6308 1.1445 1.3939 1.3927 6.4929 1.3425 1.3421 3.6948 2.2026 2.3052 2.6647 2.3972 1.2585 1.1470 1.8515 1.6069 2.5334 2.3506 2.2489 1.5392 1.6920 2.0420 2.0469 6.7793 6.2986 2.5908 2.6700 2.6175 2.8825 7.2590 7.3020 7.4488 6.9242 6.6206 9.6861 12.8148 12.9688 1.0863 1.0863 1.0925 1.0900 1.0904 1.0893 1.0959 1.0954 1.1005 1.1005 0.0044 0.0054 0.0063 0.0261 0.0645 0.0618 0.0967 0.1261 0.1275 0.1539 0.1819 0.2678 0.4381 0.2076 0.5079 0.3149 0.3395 0.5954 0.4668 1.0876 1.3803 1.1975 1.5249 1.7807 0.8837 2.2021 1.1811 1.6182 1.2439 1.2623 2.0401 1.9837 2.0836 1.4016 1.5041 0.5128 0.5076 3.1957 3.0184 4.1860 3.4186 0.6481 0.6638 0.7616 0.5623 0.7741 0.7736 3.8084 0.7956 0.7954 2.2019 1.3623 1.4450 1.8493 1.6813 1.0172 0.9288 1.5176 1.3244 2.1787 2.1063 2.1340 1.4711 1.6728 2.0414 2.1767 7.9187 7.4003 3.2006 3.3236 3.2805 3.6416 10.8377 10.9047 11.4070 10.6271 10.4406 15.3761 22.1529 22.4894 6.3082 6.3082 6.3827 6.3755 6.3794 6.4076 6.4559 6.4530 6.5350 6.5354 6.2104 1.1301 3.1766 0.0000 0.0000 1.4900 0.0000 0.0000 0.0000 0.4131 0.1406 13.3360 0.0000 0.0000 3.6353 3.5374 0.0000 4.4673 0.0000 0.0000 6.4713 12.9751 0.0000 0.0000 0.0000 6.2966 5.4630 6.0397 0.0000 58.7391 0.0000 38.6074 0.0000 0.0000 27.8749 0.0009 123.1414 34.2847 0.0001 691.5557 0.0000 0.1237 0.0000 0.0000 50.4520 0.0002 3.8502 0.0000 0.0000 0.0104 30.0122 0.0000 8.0414 38.6971 0.0000 0.0000 19.0737 35.6619 0.0000 0.0000 43.1768 0.0000 31.8786 46.7984 0.0000 0.0000 145.5920 0.0000 161.5308 0.0000 95.9135 0.0000 0.0000 5.1168 61.1594 0.0000 0.0000 88.8790 1200.7848 0.0015 1.1044 2.3143 0.0000 8.7252 0.0000 16.8128 0.0009 13.0078 59.1376 0.0070 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 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