Gaussian 09 GINC-KIMIK2074 CBGUSER 000287241 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.1077095999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4493.inp" -scrdir="/scratch/" chk=000287241.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 000287241 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 2 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 9 9 9 7 15 10 10 25 26 8 9 10 11 12 13 17 14 18 16 19 16 20 21 22 23 24 1.3423 1.3375 1.3442 1.4278 1.4477 1.2084 1.3877 1.0051 1.0103 1.5146 1.5596 1.5723 1.4073 1.3994 1.3946 1.0944 1.4003 1.0888 1.3997 1.0898 1.3966 1.09 1.0993 1.092 1.0944 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 25 4 4 4 8 8 9 7 7 11 1 1 1 2 2 3 5 5 6 8 8 13 8 8 14 11 11 16 12 12 16 4 4 4 21 21 22 13 13 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 25 26 26 8 9 10 9 10 10 11 12 12 2 3 7 3 7 7 6 7 7 13 17 17 14 18 18 16 19 19 16 20 20 21 22 23 22 23 23 14 24 24 117.3302 124.0189 119.2554 116.592 112.314 107.6173 99.9514 115.7977 110.7962 109.1535 116.6551 123.8334 119.4695 104.0811 103.6818 115.5464 103.9724 112.9027 115.2863 121.8296 122.9015 115.2687 120.4019 119.2684 120.3296 119.9016 121.9688 118.1293 119.9878 119.9385 120.0736 120.4774 119.5243 119.9982 101.3274 112.7381 109.2103 111.0659 110.3078 111.7245 119.7565 120.071 120.1725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 7 25 25 26 26 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 8 8 9 9 7 7 12 12 7 7 11 11 8 8 17 17 8 8 18 18 11 11 19 19 12 12 20 20 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 15 15 15 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 8 9 10 21 22 23 5 7 5 7 11 12 11 12 11 12 1 2 3 1 2 3 1 2 3 5 6 5 6 5 6 13 17 13 17 14 18 14 18 16 19 16 19 16 20 16 20 14 24 14 24 13 24 13 24 -58.914 69.6873 -176.4079 159.4929 40.7144 -84.1076 176.2006 -3.9855 0.5533 -179.6328 -35.9399 146.4351 -160.117 22.258 74.8958 -102.7292 -81.5685 38.0791 157.3849 45.0123 164.6599 -76.0343 170.8396 -69.5129 49.7929 -18.2636 161.9247 -136.8825 43.3059 94.4563 -85.3553 -178.5387 1.5787 -0.8046 179.3128 178.3905 -1.807 0.8285 -179.369 0.2964 -179.825 -179.8223 0.0563 -0.3523 179.5143 179.8377 -0.2957 0.1874 -179.8739 -179.691 0.2477 -0.1601 179.9012 179.9739 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6351 LenP2D= 21734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00382 0.00627 0.00961 0.01508 0.01592 0.01774 0.01887 0.01967 0.02063 0.02107 0.02110 0.02117 0.02128 0.02162 0.02355 0.03291 0.04608 0.07063 0.07993 0.08154 0.09526 0.09932 0.10676 0.12904 0.14472 0.15460 0.15588 0.15939 0.15983 0.15998 0.16026 0.16049 0.16293 0.16362 0.17908 0.19885 0.21947 0.22130 0.22803 0.23189 0.23676 0.24542 0.24763 0.26339 0.28480 0.30724 0.31165 0.32948 0.33793 0.34274 0.34455 0.34509 0.34818 0.34847 0.34930 0.34975 0.36554 0.39441 0.41230 0.42807 0.43285 0.45231 0.45846 0.46069 0.46491 0.46646 0.47779 0.51302 0.53360 0.53567 0.88140 RFO step: Lambda=-2.50108792D-08. 1 2 3 0.00187744 0.00000322 0.00000000 0.00000199 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.69137 2.63705 2.68800 2.75885 2.79558 2.37186 2.59983 1.92553 1.92711 2.90946 2.96094 3.01354 2.68561 2.68225 2.66560 2.06955 2.67126 2.06663 2.67307 2.07012 2.67014 2.07002 2.07921 2.09017 2.08703 2.07004 2.03347 2.13198 2.05715 2.09405 1.95258 1.92259 1.78531 1.96314 1.97625 1.85383 2.04535 2.16066 2.07561 1.85108 1.84470 1.96812 1.86748 1.97280 1.95087 2.16100 2.11416 2.00802 2.10564 2.07256 2.10498 2.09882 2.10699 2.07738 2.09762 2.08862 2.09694 2.10339 2.08459 2.09519 1.81971 1.95193 1.93645 1.92183 1.91390 1.91785 2.08524 2.09935 2.09859 -1.15835 1.03888 3.00428 2.95605 0.87994 -1.26818 3.12132 -0.02614 -0.01522 3.12049 -0.55036 2.65206 -2.72520 0.47722 1.45605 -1.62472 -1.41941 0.68006 2.78830 0.77184 2.87132 -1.30364 2.94296 -1.24075 0.86749 -0.88408 2.26321 -2.98829 0.15900 1.13192 -2.00397 -3.09538 0.05012 -0.01153 3.13397 3.08875 -0.05503 0.00897 -3.13481 0.00725 -3.13687 -3.13832 0.00074 -0.00219 3.13541 3.14156 -0.00403 -0.00028 -3.14016 -3.13934 0.00397 -0.00223 3.13765 -3.13980 0.00008 -0.00002 0.00004 0.00002 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00010 0.00004 -0.00016 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00012 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00008 0.00008 -0.00008 -0.00010 -0.00009 0.00009 0.00000 0.00001 -0.00001 0.00011 -0.00005 -0.00008 0.00002 0.00015 0.00008 -0.00023 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00014 0.00026 0.00017 -0.00029 -0.00030 -0.00029 -0.00020 -0.00041 -0.00031 -0.00052 -0.00047 -0.00044 -0.00053 -0.00050 -0.00040 -0.00037 0.00030 0.00034 0.00023 0.00039 0.00042 0.00032 0.00027 0.00030 0.00019 0.00337 0.00357 0.00332 0.00353 0.00334 0.00355 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00010 -0.00001 -0.00007 0.00004 0.00004 0.00004 0.00004 0.00002 0.00001 0.00008 0.00007 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00015 0.00012 -0.00001 -0.00020 -0.00002 -0.00012 0.00011 -0.00004 0.00001 0.00011 -0.00006 0.00011 -0.00005 0.00007 0.00006 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00022 -0.00010 0.00010 0.00000 0.00011 -0.00004 0.00011 -0.00002 -0.00006 -0.00011 -0.00009 0.00005 0.00002 0.00005 0.00002 0.00014 0.00001 -0.00022 0.00001 -0.00018 0.00002 0.00016 -0.00001 0.00004 -0.00003 -0.00003 -0.00004 0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00059 -0.00056 -0.00064 -0.00014 -0.00017 -0.00015 -0.00003 -0.00002 0.00002 0.00002 0.00063 0.00085 0.00061 0.00083 0.00080 0.00102 -0.00026 -0.00026 -0.00039 -0.00016 -0.00016 -0.00029 -0.00032 -0.00032 -0.00045 0.00030 0.00030 0.00014 0.00013 0.00027 0.00026 0.00013 0.00015 -0.00008 -0.00006 -0.00010 -0.00007 0.00013 0.00015 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00006 -0.00009 -0.00008 0.00008 0.00006 0.00008 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00017 0.00022 0.00003 -0.00036 0.00000 -0.00013 0.00011 -0.00006 0.00002 0.00012 -0.00012 -0.00001 -0.00009 0.00012 0.00004 0.00000 0.00002 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00024 -0.00006 0.00006 0.00000 0.00014 -0.00006 0.00020 0.00007 -0.00014 -0.00021 -0.00017 0.00014 0.00002 0.00005 0.00001 0.00025 -0.00004 -0.00030 0.00003 -0.00003 0.00010 -0.00007 0.00000 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00012 0.00003 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00045 -0.00030 -0.00047 -0.00043 -0.00046 -0.00043 -0.00023 -0.00043 -0.00029 -0.00049 0.00016 0.00040 0.00008 0.00032 0.00041 0.00065 0.00004 0.00008 -0.00016 0.00023 0.00026 0.00002 -0.00005 -0.00002 -0.00026 0.00367 0.00387 0.00346 0.00366 0.00361 0.00381 0.00013 0.00015 -0.00009 -0.00007 -0.00014 -0.00018 0.00011 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00000 2.69119 2.63726 2.68803 2.75849 2.79558 2.37173 2.59994 1.92547 1.92713 2.90958 2.96083 3.01353 2.68552 2.68238 2.66564 2.06955 2.67128 2.06660 2.67303 2.07011 2.67017 2.07002 2.07920 2.09015 2.08702 2.07003 2.03370 2.13192 2.05721 2.09405 1.95272 1.92253 1.78551 1.96320 1.97611 1.85362 2.04518 2.16080 2.07563 1.85113 1.84471 1.96837 1.86744 1.97250 1.95090 2.16097 2.11426 2.00794 2.10563 2.07260 2.10494 2.09878 2.10700 2.07741 2.09764 2.08860 2.09694 2.10339 2.08459 2.09520 1.81971 1.95193 1.93633 1.92185 1.91394 1.91789 2.08525 2.09937 2.09857 -1.15880 1.03858 3.00381 2.95562 0.87947 -1.26861 3.12109 -0.02658 -0.01551 3.12000 -0.55019 2.65246 -2.72512 0.47754 1.45646 -1.62407 -1.41937 0.68014 2.78814 0.77207 2.87158 -1.30361 2.94291 -1.24076 0.86723 -0.88041 2.26708 -2.98484 0.16266 1.13553 -2.00016 -3.09524 0.05028 -0.01162 3.13390 3.08861 -0.05521 0.00909 -3.13474 0.00726 -3.13686 -3.13833 0.00073 -0.00224 3.13536 3.14155 -0.00404 -0.00023 -3.14015 -3.13929 0.00398 -0.00226 3.13766 -3.13983 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.008472 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.628401e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 9 9 9 7 15 10 10 25 26 8 9 10 11 12 13 17 14 18 16 19 16 20 21 22 23 24 1.4242 1.3955 1.4224 1.4599 1.4794 1.2551 1.3758 1.0189 1.0198 1.5396 1.5669 1.5947 1.4212 1.4194 1.4106 1.0952 1.4136 1.0936 1.4145 1.0955 1.413 1.0954 1.1003 1.1061 1.1044 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 25 4 4 4 8 8 9 7 7 11 1 1 1 2 2 3 5 5 6 8 8 13 8 8 14 11 11 16 12 12 16 4 4 4 21 21 22 13 13 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 15 25 26 26 8 9 10 9 10 10 11 12 12 2 3 7 3 7 7 6 7 7 13 17 17 14 18 18 16 19 19 16 20 20 21 22 23 22 23 23 14 24 24 116.509 122.1533 117.8658 119.9802 111.8746 110.1561 102.2908 112.4796 113.231 106.2166 117.1901 123.7965 118.9239 106.059 105.6934 112.7647 106.9987 113.0332 111.7764 123.8159 121.1322 115.051 120.644 118.749 120.6066 120.2532 120.7215 119.0252 120.185 119.6692 120.1456 120.5156 119.4383 120.0457 104.2615 111.8374 110.9502 110.1126 109.6584 109.8845 119.4754 120.2841 120.2405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 15 15 15 7 7 7 25 25 26 26 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 8 8 9 9 7 7 12 12 7 7 11 11 8 8 17 17 8 8 18 18 11 11 19 19 12 12 20 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 15 15 15 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 8 9 10 21 22 23 5 7 5 7 11 12 11 12 11 12 1 2 3 1 2 3 1 2 3 5 6 5 6 5 6 13 17 13 17 14 18 14 18 16 19 16 19 16 20 16 20 14 24 14 24 13 24 13 -66.3687 59.5237 172.1324 169.3693 50.4166 -72.6615 178.8387 -1.4979 -0.8723 178.7911 -31.533 151.9518 -156.1424 27.3424 83.4255 -93.0897 -81.3265 38.9648 159.7577 44.223 164.5144 -74.6928 168.6191 -71.0896 49.7033 -50.6541 129.6726 -171.2166 9.1101 64.854 -114.8192 -177.352 2.8719 -0.6604 179.5635 176.9726 -3.153 0.5142 -179.6115 0.4154 -179.7295 -179.8127 0.0425 -0.1253 179.6455 179.9983 -0.231 -0.0163 -179.9182 -179.8708 0.2273 -0.1279 179.774 -179.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.1077095999999 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112879 0.000000 2.112423 2.112779 0.000000 3.073038 2.653622 3.600936 0.000000 4.565638 3.326395 3.752312 2.534748 0.000000 4.406194 3.969302 3.054304 3.566915 2.270444 0.000000 2.457628 2.417589 2.455652 1.427826 2.448766 2.502087 0.000000 2.969524 3.757855 3.215166 2.444378 3.575595 2.880363 1.514623 0.000000 1.342342 1.337455 1.344199 2.412270 3.307873 3.257105 1.559618 2.604333 0.000000 3.777553 3.030173 2.893622 2.299257 1.208441 1.387711 1.572259 2.541078 2.552154 0.000000 4.197118 4.841101 4.574350 2.803974 3.959003 3.554335 2.487367 1.407283 3.854097 3.176700 0.000000 3.032430 4.346012 3.200719 3.701006 4.681979 3.425382 2.571538 1.399433 3.022855 3.521174 2.424168 0.000000 5.161845 6.110369 5.596329 4.167543 5.257538 4.519841 3.785822 2.431367 5.015825 4.430927 1.394553 2.801574 0.000000 4.271533 5.729057 4.546798 4.816245 5.821819 4.419659 3.841650 2.423457 4.411818 4.684400 2.789918 1.400323 2.418729 0.000000 3.052051 3.231784 4.342281 1.447721 3.972832 4.863902 2.456148 2.978671 3.018806 3.690163 3.187961 4.036678 4.328727 4.985581 0.000000 5.193918 6.486150 5.587463 5.007493 6.067037 4.890578 4.318529 2.806341 5.243321 5.059964 2.419776 2.428020 1.399734 1.396610 5.110360 0.000000 4.644644 4.892064 5.019813 2.462842 3.565347 3.756769 2.652200 2.164296 4.151835 3.103989 1.094421 3.412224 2.164242 3.884310 2.938670 3.414413 0.000000 2.612570 4.034951 2.542870 4.099422 4.927508 3.572382 2.839190 2.181136 2.714585 3.751755 3.425927 1.088797 3.889799 2.141035 4.457509 3.399573 4.331064 0.000000 6.137926 6.981240 6.613802 4.798202 5.837030 5.293421 4.643439 3.418087 5.968259 5.163242 2.156239 3.891358 1.089792 3.407441 4.891489 2.162339 2.491089 4.979554 0.000000 4.764165 6.378859 4.978051 5.779401 6.725145 5.142939 4.724647 3.408264 5.046996 5.548991 3.879924 2.157171 3.407642 1.090009 5.899959 2.158906 4.974309 2.450831 4.309479 0.000000 4.137331 4.048254 5.324795 1.982284 4.263130 5.477714 3.272677 3.765989 4.008040 4.233578 3.617656 4.939602 4.697365 5.775270 1.099269 5.677733 3.063100 5.466814 5.039199 6.744372 0.000000 3.038228 3.847095 4.506506 2.123819 4.586116 5.027180 2.657837 2.592367 3.281810 4.062088 2.699706 3.458837 3.604662 4.200762 1.092044 4.265254 2.734171 4.000286 4.200006 5.090183 1.806637 0.000000 2.698915 2.803183 4.222790 2.082332 4.421588 5.363477 2.911327 3.651179 2.894310 4.175876 4.136561 4.508000 5.262309 5.559082 1.094356 5.883869 3.990844 4.691970 5.899120 6.363849 1.800288 1.809664 0.000000 6.184622 7.560093 6.600460 6.060822 7.099368 5.852265 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22.36930 22.49112 22.52835 22.54140 22.54976 22.61610 22.67689 22.68579 22.77790 31.45708 41.53855 41.59242 52.96657 52.98267 53.05702 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 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 -24.31147 -24.31062 -24.30385 -18.78339 -18.74947 -14.02619 -10.15372 -10.01903 -10.00719 -9.94084 -9.93952 -9.92630 -9.92439 -9.92353 -9.92318 -9.92223 -1.25039 -1.14359 -1.14017 -0.99846 -0.96920 -0.84191 -0.80864 -0.74877 -0.70149 -0.69251 -0.64598 -0.61041 -0.57902 -0.57296 -0.55891 -0.54148 -0.53885 -0.51972 -0.50158 -0.48629 -0.45014 -0.44174 -0.42618 -0.41668 -0.41287 -0.40971 -0.40037 -0.39359 -0.39125 -0.37956 -0.36752 -0.36328 -0.35964 -0.35678 -0.35011 -0.34701 -0.33028 -0.32131 -0.27810 -0.25857 -0.25076 -0.24130 -0.23268 -0.21619 -0.06518 -0.05971 -0.03421 0.02867 0.05137 0.06994 0.07670 0.08004 0.08854 0.10973 0.11487 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0.01092 -0.01254 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13094 0.86127 1.02709 0.89895 1.39464 1.15688 1.39837 0.47039 0.31437 0.48032 1.13095 0.86125 1.03024 0.89021 1.14658 1.42030 1.38077 0.30072 0.48446 0.45916 1.13094 0.86127 1.02702 0.89668 1.40252 1.41569 1.13115 0.48848 0.49016 0.29462 1.13235 0.85929 0.94338 0.92716 1.31349 1.17827 0.93970 0.44201 0.36482 0.14796 1.13246 0.85919 0.97769 0.82687 1.04293 1.14234 1.22078 0.27779 0.30623 0.36816 1.15911 0.83127 0.82668 0.71712 1.10134 1.05014 1.00012 0.37934 0.31759 0.23297 1.17434 0.81373 0.73511 0.58948 0.90771 0.88439 0.77200 0.01638 0.10949 0.00782 1.17431 0.81388 0.74809 0.41739 0.88118 0.86793 0.87051 -0.12259 -0.03539 0.06095 1.17465 0.81373 0.82273 0.24887 0.79760 0.84197 0.73216 0.09506 0.09278 0.09442 1.17448 0.81398 0.78825 0.22671 0.80506 0.86115 0.83912 0.11245 0.12978 0.09220 1.17434 0.81400 0.75161 0.54514 0.93167 0.84346 0.85674 0.00802 0.19838 0.20866 1.17433 0.81400 0.74913 0.55660 0.93622 0.84792 0.85567 0.07177 0.19635 0.21713 1.17438 0.81410 0.75472 0.53288 0.93343 0.84313 0.84706 0.04157 0.16103 0.14365 1.17438 0.81409 0.75546 0.52374 0.92317 0.84439 0.85367 0.00177 0.17226 0.17144 1.17431 0.81426 0.74975 0.68582 0.96054 0.86882 0.82942 0.18019 0.14953 0.13112 1.17439 0.81412 0.75660 0.53048 0.94806 0.83238 0.83824 0.14298 0.10457 0.09705 0.51213 0.20831 0.51809 0.21498 0.51794 0.24306 0.51787 0.24508 0.51405 0.24700 0.51633 0.25153 0.51717 0.24356 0.51792 0.24224 0.49661 0.16128 0.49233 0.16956 -5.3851 -0.3916 1.5319 5.6125 -94.6660 -94.9381 -80.5869 -3.7342 1.2148 5.1143 -4.6023 -4.8744 9.4768 -3.7342 1.2148 5.1143 -52.8741 18.8455 -3.9647 -10.4480 -4.0205 5.9052 2.0602 12.8109 15.2011 21.8155 -1943.7185 -874.0751 -728.6874 -16.8997 34.5265 -2.1646 28.7200 26.4866 30.6348 -518.2424 -480.9693 -231.1505 -19.1176 30.0557 16.6367 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 0 223.1077095999999 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252832 0.000000 2.268834 2.265221 0.000000 3.151166 2.762891 3.710503 0.000000 4.424397 2.972251 3.342068 2.787602 0.000000 4.650612 4.269586 3.387557 3.471076 2.321661 0.000000 2.492070 2.472526 2.476295 1.459921 2.487586 2.508732 0.000000 2.897703 3.806926 3.158532 2.485295 3.779933 2.797568 1.539619 0.000000 1.424210 1.395465 1.422428 2.482515 3.038576 3.496918 1.566864 2.582682 0.000000 3.818731 3.043639 2.815034 2.380256 1.255135 1.375772 1.594695 2.617317 2.528579 0.000000 4.093750 4.910793 4.550110 2.825418 4.453784 3.356834 2.527797 1.421162 3.849066 3.355955 0.000000 2.980851 4.392255 3.076094 3.781814 4.718805 3.419624 2.610791 1.419388 3.004689 3.532098 2.446543 0.000000 5.045206 6.187244 5.548944 4.214334 5.761586 4.309696 3.841236 2.460280 5.015836 4.604961 1.410575 2.826801 0.000000 4.195473 5.786144 4.423445 4.906208 5.968082 4.356166 3.895662 2.456538 4.402832 4.733541 2.819032 1.413569 2.442194 0.000000 3.006760 3.192311 4.398835 1.479359 4.179439 4.825600 2.499565 3.087768 3.002855 3.783776 3.298134 4.196742 4.485052 5.181589 0.000000 5.092654 6.561462 5.503270 5.087097 6.416822 4.741704 4.383028 2.846174 5.245207 5.181537 2.448890 2.454193 1.414530 1.412976 5.307855 0.000000 4.543468 4.964998 5.032454 2.442490 4.229343 3.534368 2.683448 2.171691 4.151822 3.337527 1.095158 3.433793 2.182232 3.914137 2.986561 3.444945 0.000000 2.618016 4.051407 2.364064 4.173901 4.745957 3.663263 2.855357 2.190126 2.682658 3.678219 3.445923 1.093615 3.920239 2.166632 4.593390 3.436370 4.347076 0.000000 6.012247 7.062671 6.581984 4.831549 6.454328 5.049380 4.699867 3.449047 5.972299 5.369747 2.172441 3.922240 1.095458 3.437471 5.033259 2.181124 2.510425 5.015696 0.000000 4.708008 6.429479 4.832922 5.880178 6.781736 5.122252 4.779587 3.444681 5.039459 5.566863 3.914425 2.172594 3.437000 1.095408 6.107973 2.178610 5.009509 2.482567 4.346347 0.000000 4.087633 4.002550 5.406809 2.049646 4.651015 5.460514 3.369280 3.949214 4.012423 4.419128 3.844071 5.157297 4.974801 6.046629 1.100268 5.976648 3.251003 5.639395 5.316902 7.020141 0.000000 2.963010 3.848325 4.588884 2.151557 4.858160 5.021077 2.741412 2.741016 3.297265 4.205608 2.803350 3.684737 3.761024 4.456389 1.106070 4.494668 2.732103 4.214997 4.316165 5.365156 1.808573 0.000000 2.591958 2.664600 4.198664 2.139296 4.417445 5.340038 2.889190 3.679139 2.789614 4.176583 4.190668 4.573346 5.359570 5.664830 1.104411 6.005753 4.017977 4.728869 5.999732 6.478736 1.802191 1.809441 0.000000 6.081124 7.638794 6.512677 6.146394 7.473974 5.697998 5.478228 3.941583 6.312041 6.235250 3.442400 3.446575 2.182572 2.180705 6.296844 1.095417 4.352685 4.337842 2.517077 2.513122 6.911609 5.420825 7.002648 0.000000 4.610520 4.720798 3.559301 3.739879 3.236792 1.018946 2.657945 2.350427 3.695929 2.103111 2.829275 2.743602 3.541530 3.469755 4.928250 3.821172 3.267254 3.151354 4.330964 4.228786 5.622880 4.895246 5.512242 4.736491 0.000000 5.561939 4.935884 4.062618 4.291146 2.554889 1.019783 3.448651 3.811967 4.327879 2.060152 4.269677 4.361616 5.140471 5.214451 5.708915 5.564658 4.353796 4.534308 5.791578 5.910866 6.267350 5.980867 6.206168 6.453079 1.765415 0.000000 0.7744491 0.4310792 0.4116282 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6340 LenP2D= 21625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.426752657182 -890.257206910908 0.169545746274 -890.621275062699 -0.364068151791 -890.583808807988 0.037466254711 -890.708434257089 -0.124625449101 -890.749256020142 -0.040821763053 -890.749650086383 -0.000394066242 -890.749839497413 -0.000189411030 -890.749853761061 -0.000014263648 -890.749958377231 -0.000104616170 -890.749957284723 0.000001092509 -890.749958960163 -0.000001675440 -890.749958955825 0.000000004337 -890.749958979143 -0.000000023318 -890.749958983580 -0.000000004437 -890.749958983693 -0.000000000114 -890.749958983700 -0.000000000006 -890.749958984 17 8.879582232927e+02 -4.539763535837e+03 1.538314539433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11867793e+00 -1.54084532e-01 6.02696257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.039971984 -0.057537237 -0.026456332 0.057988364 0.015786419 -0.033696409 -0.002007880 0.009640016 0.073797727 0.000750606 0.010444012 -0.006297981 0.044341745 0.039078448 -0.033620860 -0.001016576 -0.003534430 -0.004535235 0.006045973 0.001881116 0.001828333 0.006245041 -0.001994300 0.000535621 -0.016578225 0.029022123 -0.007000259 -0.033396345 -0.023706488 0.046836499 0.003463709 0.007351708 -0.007011457 0.001548768 -0.006733241 0.007144346 -0.005028425 0.005789208 -0.005294918 -0.003860737 -0.006188556 0.007605667 0.006487812 0.004870580 -0.011090988 -0.011670777 -0.000357994 0.001355966 0.000992892 0.000103996 -0.000316576 0.004302897 -0.002627577 0.000872026 -0.002039234 0.002317323 -0.002154938 -0.001531221 -0.002309399 0.002502743 -0.002325171 -0.005999939 -0.005651895 -0.007332656 -0.004285187 -0.000229311 0.001631340 -0.008201534 -0.002807923 -0.004053931 -0.000323411 0.000586000 -0.009027316 -0.009892002 0.002619442 0.006041331 0.007406350 0.000480712 0.073797727 0.018653985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.775942673725 -890.775962598171 -0.000019924447 -890.775961956476 0.000000641696 -890.775962794994 -0.000000838519 -890.775962814656 -0.000000019661 -890.775962829733 -0.000000015078 -890.775962830203 -0.000000000469 -890.775962830222 -0.000000000019 -890.775962830237 -0.000000000015 -890.775962830 9 8.867411429902e+02 -4.504268045908e+03 1.521446610029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -24.311931 -24.310229 -24.309559 -18.791812 -18.749784 -14.037493 -10.157220 -10.024352 -10.016370 -9.946154 -9.945805 -9.930300 -9.929729 -9.929298 -9.929151 -9.928150 -1.197885 -1.121318 -1.118011 -0.975889 -0.953074 -0.847102 -0.803006 -0.744906 -0.698628 -0.688979 -0.644429 -0.607030 -0.572555 -0.570887 -0.551191 -0.528560 -0.524473 -0.515264 -0.495424 -0.482128 -0.449046 -0.439051 -0.421197 -0.413896 -0.403482 -0.400946 -0.392574 -0.389145 -0.386024 -0.374913 -0.365571 -0.361021 -0.356340 -0.353697 -0.350653 -0.345917 -0.331397 -0.321877 -0.286530 -0.256661 -0.252438 -0.242943 -0.236645 -0.214298 -0.070844 -0.061932 -0.050748 0.010071 0.024971 0.040672 0.054611 0.061487 0.068819 0.083170 0.100378 0.112505 0.116493 0.118164 0.136289 0.141370 0.149272 0.157586 0.163395 0.174464 0.183123 0.189961 0.203690 0.204644 0.225995 0.233749 0.238234 0.252630 0.259651 0.268745 0.279831 0.283921 0.290228 0.300694 0.321690 0.323604 0.338039 0.342771 0.358811 0.370841 0.378893 0.385140 0.389221 0.398892 0.420127 0.425557 0.440960 0.447457 0.456001 0.470038 0.486929 0.488741 0.505940 0.529404 0.537612 0.549410 0.573664 0.595942 0.619067 0.631003 0.641278 0.653288 0.691751 0.711654 0.731974 0.744387 0.773912 0.785549 0.798092 0.820274 0.845496 0.871114 0.887230 0.894916 0.903686 0.920508 0.934731 0.959147 0.978268 0.987253 1.008180 1.032445 1.041761 1.058523 1.073546 1.085553 1.109145 1.119218 1.126720 1.152200 1.171644 1.197487 1.210126 1.257043 1.273924 1.302393 1.360474 1.394126 1.495292 1.697094 1.759589 1.902612 1.917743 2.164968 22.249308 22.365177 22.477154 22.521087 22.535425 22.538822 22.608385 22.663961 22.673731 22.757421 31.445017 41.550776 41.551290 52.945580 52.958289 53.048124 37.166465 37.166416 37.165941 29.117049 29.116981 22.045349 15.964388 15.957094 15.957808 15.954158 15.958021 15.954239 15.955600 15.955568 15.955935 15.954446 3.289852 3.868043 3.879542 2.407748 2.587449 2.108249 1.548988 1.796830 1.614206 1.813645 2.137045 2.004199 1.635410 1.601283 1.862201 2.229096 2.534606 1.767850 1.502286 1.612588 1.532895 1.656444 1.475269 1.472132 2.080450 2.439779 1.828484 2.004899 2.189407 2.465972 2.605359 2.515307 2.629028 2.353251 3.115737 1.368533 1.628753 1.501064 2.235856 1.338190 1.301399 1.904621 2.272207 2.308960 1.550614 1.442477 2.274555 2.991660 2.974709 3.797120 1.736881 2.131806 1.792496 1.345552 1.353824 1.254193 1.361564 1.355145 1.517763 1.300630 1.793747 2.135644 2.216524 1.929339 1.681945 1.884090 1.046554 1.620320 1.488525 1.250147 1.383057 1.672219 1.437532 1.495973 1.788857 1.387780 1.543814 1.778209 2.027002 1.442905 2.200612 1.790379 1.692132 1.801795 1.615897 1.858347 1.871528 1.719841 2.154838 2.169414 2.342785 2.138298 2.196599 1.976200 2.414712 2.338281 2.382487 2.106750 2.176713 2.025346 2.252025 3.232475 2.081272 2.046440 2.009945 2.551960 2.569131 2.845890 2.423614 2.884187 2.841689 2.802077 2.794169 2.997158 2.907407 3.019333 3.061458 2.946837 2.930629 2.992330 3.123929 3.042106 2.960688 3.181862 3.160480 3.105780 3.120820 3.077808 3.119524 3.015252 2.733492 2.820004 2.918608 2.921661 3.179449 3.001862 3.033287 3.234693 3.219535 3.059275 3.212196 3.426977 2.959719 5.258013 5.446347 6.376461 6.412433 6.466672 57.401461 57.394672 57.401655 57.391363 57.406157 57.403620 57.403916 57.397262 57.397302 57.381926 80.073798 105.843753 105.842224 135.434437 135.432858 135.433416 8.867411429902D+02 PT7786.700S 2018-04-15T15:37:04.000+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 F F F O O N C C C C C C C C C C H H H H H H H H H H -0.133228 -0.104651 -0.138539 -0.248441 -0.154434 -0.615681 -0.010447 0.323725 0.286038 0.156806 -0.332028 -0.419123 -0.245949 -0.234370 -0.543761 -0.238877 0.279558 0.266930 0.238998 0.237046 0.238952 0.232138 0.239275 0.239836 0.342113 0.338115 0.00000 -14.03749 -10.15722 -10.02435 -10.01637 -9.94615 -9.94581 -9.93030 -9.92973 -9.92930 -9.92915 -9.92815 -1.19788 -1.12132 -1.11801 -0.97589 -0.95307 -0.84710 -0.80301 -0.74491 -0.69863 -0.68898 -0.64443 -0.60703 -0.57256 -0.57089 -0.55119 -0.52856 -0.52447 -0.51526 -0.49542 -0.48213 -0.44905 -0.43905 -0.42120 -0.41390 -0.40348 -0.40095 -0.39257 -0.38914 -0.38602 -0.37491 -0.36557 -0.36102 -0.35634 -0.35370 -0.35065 -0.34592 -0.33140 -0.32188 -0.28653 -0.25666 -0.25244 -0.24294 -0.23665 -0.21430 -0.07084 -0.06193 -0.05075 0.01007 0.02497 0.04067 0.05461 0.06149 0.06882 0.08317 0.10038 0.11250 0.11649 0.11816 0.13629 0.14137 0.14927 0.15759 0.16339 0.17446 0.18312 0.18996 0.20369 0.20464 0.22600 0.23375 0.23823 0.25263 0.25965 0.26875 0.27983 0.28392 0.29023 0.30069 0.32169 0.32360 0.33804 0.34277 0.35881 0.37084 0.37889 0.38514 0.38922 0.39889 0.42013 0.42556 0.44096 0.44746 0.45600 0.47004 0.48693 0.48874 0.50594 0.52940 0.53761 0.54941 0.57366 0.59594 0.61907 0.63100 0.64128 0.65329 0.69175 0.71165 0.73197 0.74439 0.77391 0.78555 0.79809 0.82027 0.84550 0.87111 0.88723 0.89492 0.90369 0.92051 0.93473 0.95915 0.97827 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13103 0.86122 1.02991 0.91580 1.35876 1.17435 1.37560 0.46913 0.36508 0.48256 1.13103 0.86119 1.03390 0.90792 1.12829 1.41918 1.36227 0.32541 0.48469 0.46368 1.13103 0.86122 1.03018 0.91454 1.40509 1.41044 1.09276 0.49738 0.49557 0.32604 1.13243 0.85927 0.94757 0.93287 1.33437 1.14459 0.92091 0.45954 0.36724 0.15973 1.13254 0.85913 0.97927 0.85199 1.03965 1.16925 1.16185 0.22498 0.38349 0.39793 1.15913 0.83127 0.82744 0.72919 1.01423 1.06624 1.06194 0.22401 0.34873 0.34326 1.17444 0.81373 0.73427 0.61569 0.89671 0.86152 0.76552 0.00986 0.07728 0.01603 1.17436 0.81388 0.74500 0.46277 0.87271 0.85913 0.86432 -0.12616 0.02901 0.05775 1.17493 0.81366 0.81641 0.34423 0.75006 0.82290 0.69406 0.08117 0.09580 0.08874 1.17455 0.81401 0.78985 0.24049 0.84713 0.81989 0.80417 0.04393 0.14638 0.13251 1.17438 0.81402 0.75176 0.54936 0.92046 0.83858 0.85444 0.00502 0.20726 0.21586 1.17437 0.81400 0.75088 0.56620 0.93140 0.83566 0.84977 0.05741 0.18853 0.19390 1.17441 0.81413 0.75433 0.53923 0.92409 0.83643 0.84539 0.04978 0.16147 0.13827 1.17441 0.81411 0.75517 0.53583 0.91409 0.83686 0.85360 -0.00085 0.17977 0.17072 1.17435 0.81430 0.74757 0.69625 0.96209 0.85493 0.81808 0.18651 0.14831 0.13265 1.17443 0.81415 0.75642 0.54461 0.94224 0.82279 0.83483 0.13524 0.11461 0.09623 0.51103 0.21293 0.51421 0.22048 0.51514 0.24892 0.51484 0.24972 0.51281 0.24836 0.51121 0.25703 0.51238 0.24508 0.51492 0.24878 0.48568 0.15946 0.48663 0.17324 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 F F F O O N C C C C C C C C C C H H H H H H H H H H -0.163459 -0.117581 -0.164251 -0.258507 -0.200092 -0.605429 0.034961 0.247220 0.318038 0.187086 -0.331137 -0.362135 -0.237547 -0.233719 -0.535031 -0.235551 0.276034 0.265307 0.235939 0.235440 0.238832 0.231762 0.242538 0.236298 0.354858 0.340125 0.00000 -2.43203960e+00 2.10035272e-01 2.70426962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1816 0.5339 0.6874 6.2426 -97.9940 -91.9387 -81.3090 -4.6651 -1.7362 4.3902 -7.5801 -1.5248 9.1049 -4.6651 -1.7362 4.3902 -74.3306 40.0782 -19.7822 -8.8454 -5.8004 1.4454 1.1874 14.0664 14.3924 16.6240 -2071.7409 -837.9682 -750.0682 -39.9833 39.6551 13.0736 15.0500 44.4102 11.0707 -530.5697 -490.1360 -230.0954 -34.9492 27.0998 16.0687 0 -890.7759628 4.572E-9 1.466E-5 -5.635636,-1.1336526,6.7692886,-3.4683942,-1.2908033,3.2639963 C01 [X(C10H10F3N1O2)] -2.4320396 0.2100353 0.270427 @ 0.000017790 0.000017023 0.000007997 0.000031431 0.000006470 -0.000024785 0.000006755 0.000004343 0.000011868 -0.000001632 -0.000015075 0.000036209 -0.000027849 -0.000011426 -0.000006138 -0.000031459 -0.000010111 0.000003639 0.000005472 0.000037250 -0.000023479 -0.000005713 -0.000001172 -0.000007894 -0.000051347 -0.000006746 -0.000021735 0.000048825 -0.000003999 -0.000027533 0.000015462 -0.000000483 0.000008598 0.000000366 -0.000012644 0.000022330 -0.000011674 -0.000005666 0.000011276 0.000000755 -0.000003867 0.000007200 -0.000005036 0.000002099 -0.000008980 0.000000234 0.000001187 0.000000082 -0.000005849 -0.000002132 -0.000001789 -0.000004019 0.000008185 -0.000001257 -0.000001625 -0.000003882 0.000006747 0.000006760 -0.000001430 0.000005383 -0.000008784 -0.000000066 -0.000002454 -0.000000044 -0.000000094 -0.000000846 -0.000003447 0.000005049 0.000000219 0.000003919 -0.000004417 0.000010208 0.000015855 -0.000001334 -0.000002554 0.000004855 0.000002937 -0.000002314 223.1077095999999 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000287241 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.1077095999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6222.inp" -scrdir="/scratch/" chk=000287241-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 000287241 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 2 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 (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| 0.000169 0.000054 0.090065 0.025172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.311611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.3043663111 180 424 180 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1077095999999 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252832 0.000000 2.268834 2.265220 0.000000 3.151166 2.762891 3.710503 0.000000 4.424398 2.972251 3.342068 2.787603 0.000000 4.650613 4.269585 3.387557 3.471077 2.321661 0.000000 2.492071 2.472525 2.476294 1.459922 2.487585 2.508731 0.000000 2.897703 3.806926 3.158531 2.485296 3.779933 2.797568 1.539619 0.000000 1.424209 1.395464 1.422428 2.482515 3.038576 3.496919 1.566865 2.582683 0.000000 3.818731 3.043638 2.815033 2.380256 1.255135 1.375772 1.594694 2.617316 2.528579 0.000000 4.093751 4.910793 4.550110 2.825418 4.453784 3.356834 2.527798 1.421162 3.849066 3.355955 0.000000 2.980852 4.392255 3.076094 3.781814 4.718805 3.419624 2.610791 1.419388 3.004690 3.532098 2.446542 0.000000 5.045206 6.187244 5.548943 4.214334 5.761586 4.309696 3.841236 2.460280 5.015836 4.604960 1.410574 2.826800 0.000000 4.195473 5.786143 4.423445 4.906208 5.968082 4.356166 3.895662 2.456538 4.402832 4.733540 2.819031 1.413568 2.442194 0.000000 3.006761 3.192311 4.398835 1.479358 4.179439 4.825599 2.499565 3.087768 3.002855 3.783775 3.298134 4.196742 4.485052 5.181589 0.000000 5.092654 6.561461 5.503270 5.087097 6.416822 4.741704 4.383028 2.846174 5.245208 5.181537 2.448889 2.454193 1.414530 1.412976 5.307854 0.000000 4.543469 4.964998 5.032454 2.442490 4.229343 3.534368 2.683448 2.171691 4.151823 3.337527 1.095159 3.433793 2.182232 3.914138 2.986561 3.444946 0.000000 2.618017 4.051407 2.364064 4.173901 4.745957 3.663263 2.855357 2.190125 2.682658 3.678219 3.445922 1.093615 3.920238 2.166632 4.593391 3.436370 4.347076 0.000000 6.012248 7.062672 6.581984 4.831550 6.454329 5.049380 4.699868 3.449048 5.972300 5.369747 2.172441 3.922240 1.095459 3.437472 5.033259 2.181124 2.510426 5.015696 0.000000 4.708008 6.429479 4.832922 5.880178 6.781736 5.122253 4.779587 3.444681 5.039460 5.566863 3.914424 2.172594 3.437000 1.095409 6.107974 2.178610 5.009510 2.482567 4.346347 0.000000 4.087634 4.002550 5.406808 2.049645 4.651015 5.460514 3.369279 3.949214 4.012423 4.419127 3.844071 5.157297 4.974800 6.046629 1.100268 5.976648 3.251002 5.639395 5.316902 7.020141 0.000000 2.963011 3.848325 4.588883 2.151556 4.858160 5.021077 2.741412 2.741016 3.297265 4.205608 2.803350 3.684737 3.761023 4.456388 1.106070 4.494668 2.732103 4.214997 4.316165 5.365156 1.808573 0.000000 2.591958 2.664600 4.198664 2.139296 4.417445 5.340038 2.889190 3.679139 2.789614 4.176583 4.190668 4.573346 5.359569 5.664829 1.104411 6.005753 4.017978 4.728869 5.999732 6.478735 1.802192 1.809441 0.000000 6.081124 7.638794 6.512677 6.146395 7.473974 5.697998 5.478229 3.941583 6.312042 6.235250 3.442400 3.446575 2.182573 2.180706 6.296844 1.095418 4.352686 4.337842 2.517078 2.513122 6.911609 5.420825 7.002648 0.000000 4.610520 4.720798 3.559301 3.739879 3.236792 1.018945 2.657945 2.350427 3.695930 2.103111 2.829275 2.743602 3.541530 3.469756 4.928250 3.821172 3.267255 3.151354 4.330965 4.228787 5.622880 4.895246 5.512242 4.736491 0.000000 5.561939 4.935883 4.062618 4.291147 2.554888 1.019783 3.448650 3.811967 4.327879 2.060152 4.269676 4.361615 5.140471 5.214451 5.708914 5.564657 4.353795 4.534308 5.791579 5.910867 6.267349 5.980867 6.206168 6.453079 1.765414 0.000000 C10H10F3NO2 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 0 223.1077095999999 AuxInfo=1/0/N:15,16,13,14,11,12,8,10,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s7;s8;s8;s11;s12;s4;s13s14;s11;s12;s13;s14;s15;s15;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7744491 0.4310793 0.4116282 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= 35346 LenC2= 6340 LenP2D= 21625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.447226785962 -889.989897591187 0.457329194775 -890.497235537167 -0.507337945980 -890.756626157841 -0.259390620674 -890.767946096973 -0.011319939132 -890.775068759585 -0.007122662611 -890.775683031976 -0.000614272391 -890.775741077219 -0.000058045244 -890.775759012375 -0.000017935155 -890.775968759466 -0.000209747092 -890.775967592919 0.000001166547 -890.775969523773 -0.000001930854 -890.775969507463 0.000000016310 -890.775969597050 -0.000000089587 -890.775969601740 -0.000000004690 -890.775969601987 -0.000000000247 -890.775969602057 -0.000000000070 -890.775969602036 0.000000000021 -890.775969602 18 8.867409033671e+02 -4.504267851939e+03 1.521446612659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 2.82D+02 7.98D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 1.02D+02 2.22D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 4.31D-01 7.13D-02. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 3.74D-04 1.73D-03. 64 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 6.65D-08 2.84D-05. 8 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 4.84D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.59D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.555 -6.528 92.547 -7.760 3.697 112.099 288.303 -15.489 149.711 -21.773 23.860 219.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381.700S 2018-04-15T15:42:57.000+02:00 -24.31193 -24.31025 -24.30956 -18.79182 -18.74977 -14.03750 -10.15722 -10.02435 -10.01637 -9.94615 -9.94581 -9.93030 -9.92973 -9.92930 -9.92915 -9.92815 -1.19789 -1.12132 -1.11802 -0.97589 -0.95307 -0.84710 -0.80301 -0.74490 -0.69862 -0.68897 -0.64443 -0.60703 -0.57256 -0.57089 -0.55119 -0.52856 -0.52447 -0.51527 -0.49543 -0.48213 -0.44905 -0.43905 -0.42120 -0.41389 -0.40348 -0.40095 -0.39257 -0.38914 -0.38603 -0.37492 -0.36557 -0.36102 -0.35634 -0.35370 -0.35065 -0.34592 -0.33140 -0.32187 -0.28653 -0.25665 -0.25243 -0.24294 -0.23665 -0.21429 -0.07084 -0.06192 -0.05075 0.01006 0.02496 0.04067 0.05462 0.06148 0.06882 0.08316 0.10038 0.11251 0.11649 0.11816 0.13629 0.14137 0.14927 0.15758 0.16339 0.17445 0.18311 0.18995 0.20367 0.20466 0.22600 0.23372 0.23823 0.25262 0.25965 0.26875 0.27984 0.28388 0.29023 0.30070 0.32168 0.32360 0.33804 0.34276 0.35881 0.37084 0.37890 0.38513 0.38923 0.39885 0.42009 0.42554 0.44097 0.44747 0.45601 0.47002 0.48689 0.48872 0.50596 0.52934 0.53761 0.54929 0.57367 0.59594 0.61908 0.63102 0.64130 0.65329 0.69174 0.71166 0.73197 0.74440 0.77389 0.78559 0.79810 0.82029 0.84550 0.87113 0.88722 0.89491 0.90368 0.92052 0.93473 0.95916 0.97825 0.98725 1.00816 1.03247 1.04176 1.05853 1.07356 1.08554 1.10914 1.11923 1.12672 1.15221 1.17167 1.19750 1.21014 1.25709 1.27390 1.30238 1.36048 1.39414 1.49529 1.69706 1.75956 1.90256 1.91768 2.16491 22.24931 22.36518 22.47715 22.52108 22.53543 22.53882 22.60839 22.66396 22.67373 22.75742 31.44501 41.55078 41.55128 52.94557 52.95829 53.04812 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 F F F O O N C C C C C C C C C C H H H H H H H H H H -0.163426 -0.117545 -0.164243 -0.258375 -0.200068 -0.605478 0.034608 0.247333 0.318098 0.187155 -0.331216 -0.362066 -0.237546 -0.233724 -0.535173 -0.235578 0.276030 0.265276 0.235927 0.235447 0.238849 0.231802 0.242597 0.236310 0.354873 0.340133 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 F F F O O N C C C C C C C C C C -0.163426 -0.117545 -0.164243 -0.258375 -0.200068 0.089528 0.034608 0.247333 0.318098 0.187155 -0.055187 -0.096790 -0.001619 0.001723 0.178074 0.000732 0.00000 2.45436331e+00 7.75161667e-02 -3.67712967e-02 1.50555200e+02 -6.52839481e+00 9.25468508e+01 -7.76016724e+00 3.69729385e+00 1.12098538e+02 -12.5888 -6.6399 -0.0002 0.0007 0.0012 7.7963 12.9553 49.7170 80.6295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9803 49.6873 80.6166 91.3226 122.4747 139.4058 146.7323 176.8699 194.7488 254.8096 263.7344 290.4052 294.2852 328.4118 337.4418 373.8379 404.4082 442.6399 467.5151 514.7454 518.1777 544.2884 585.3788 600.8011 615.0816 628.3743 668.6862 701.7281 707.8797 763.1729 864.3807 898.9964 906.2412 926.7883 943.3443 988.3525 990.6397 1005.5903 1011.9064 1032.5370 1042.2174 1044.3086 1068.2281 1092.8390 1116.0889 1138.0737 1165.3113 1175.2444 1201.1515 1208.8835 1307.2598 1328.4948 1375.8798 1430.7567 1436.8619 1462.5291 1474.6944 1480.8256 1581.3491 1587.1392 1609.0017 1669.5031 2978.7237 3076.2704 3124.4907 3131.7790 3141.6492 3154.1459 3164.3838 3174.7585 3514.8265 3666.9781 5.5161 3.9782 8.1568 6.3128 3.5167 2.6485 7.6099 2.3943 2.0665 5.5115 5.5144 8.7982 6.7314 7.3039 8.2666 3.7699 2.8705 7.8501 10.9717 4.2033 2.6832 1.4876 2.0702 2.5684 6.3306 5.4119 7.4530 3.8897 1.9520 1.7304 1.2506 8.7484 4.7941 3.6999 1.9706 5.9197 1.4260 1.4399 4.6676 2.4330 7.1365 6.2323 2.0662 1.7174 1.3234 5.8288 1.4668 1.0587 1.1416 4.6999 3.8346 1.3487 7.4602 1.2113 1.9658 1.0597 1.0518 2.1101 1.2808 5.9730 5.8643 5.9359 1.0311 1.1038 1.1021 1.0853 1.0887 1.0934 1.0966 1.0992 1.0449 1.1045 0.0004 0.0058 0.0312 0.0310 0.0311 0.0303 0.0965 0.0441 0.0462 0.2108 0.2260 0.4372 0.3435 0.4641 0.5546 0.3104 0.2766 0.9062 1.4129 0.6562 0.4245 0.2597 0.4180 0.5462 1.4111 1.2590 1.9635 1.1285 0.5763 0.5938 0.5505 4.1658 2.3198 1.8724 1.0332 3.4070 0.8245 0.8579 2.8160 1.5283 4.5672 4.0046 1.3892 1.2085 0.9713 4.4481 1.1736 0.8616 0.9704 4.0468 3.8610 1.4025 8.3207 1.4609 2.3913 1.3355 1.3476 2.7263 1.8871 8.8648 8.9449 9.7479 5.3903 6.1544 6.3394 6.2716 6.3313 6.4088 6.4695 6.5276 7.6052 8.7504 7.0358 2.7909 0.1196 0.4120 5.0134 0.7161 0.3339 2.8227 1.2877 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