Gaussian 09 GINC-KIMIK2030 CBGUSER 000234796 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.2747999999999 0 1 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" chk=000234796.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234796 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 32 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 4 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 5 6 10 11 8 12 12 9 21 12 13 14 9 10 15 11 16 17 18 19 20 22 23 24 25 26 27 1.4497 1.4441 1.7723 1.7734 1.8105 1.7789 1.6732 1.4115 0.9955 1.3406 1.4827 1.4801 1.558 1.5073 1.1291 1.5277 1.1176 1.1202 1.1077 1.1076 1.1106 1.1097 1.1095 1.0998 1.1032 1.1066 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 10 8 9 12 12 13 2 2 2 9 9 10 4 4 4 8 8 11 1 1 1 8 8 17 1 1 1 9 9 19 2 2 3 7 7 7 22 22 23 7 7 7 25 25 26 1 1 1 1 1 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 10 11 10 11 11 12 21 13 14 14 9 10 15 10 15 15 8 11 16 11 16 16 8 17 18 17 18 18 9 19 20 19 20 20 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 118.9204 108.7554 108.3015 110.9386 109.7944 98.0924 111.9044 112.8037 120.1684 122.8587 116.9721 110.3496 115.7818 101.3666 111.1152 108.3797 109.2139 111.2107 112.4246 102.0556 108.3766 110.61 112.1093 105.5053 111.0263 112.8923 112.9139 112.3192 102.3965 108.5044 111.5605 112.1332 111.3115 110.4137 102.8791 125.4201 113.3817 121.1212 110.5689 110.8451 111.4266 106.8279 108.5527 108.4693 111.2371 111.28 111.1235 107.5156 107.0054 108.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 12 12 12 8 8 21 21 21 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 4 4 4 8 8 8 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 12 12 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 10 15 3 7 8 11 16 2 3 2 3 22 23 24 22 23 24 25 26 27 25 26 27 4 11 16 4 11 16 4 11 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 -93.1222 144.2272 29.8989 134.2876 11.637 -102.6913 19.4125 -103.2381 142.4336 109.4786 -13.5002 -128.2996 -119.1922 117.829 3.0296 -3.4194 -126.3982 118.8024 -66.8562 60.434 178.4612 -21.2439 161.9332 74.3386 -47.3962 -167.693 176.245 -0.7309 -3.4198 179.6044 61.0663 -57.2118 -178.1142 -119.2497 122.4723 1.5699 -173.3836 66.7565 -54.2721 6.9415 -112.9183 126.0531 34.4104 158.4731 -78.2525 -95.42 28.6427 151.9172 144.5763 -91.361 31.9134 -157.0238 -35.5898 79.5905 -30.1167 91.3172 -153.5025 89.3903 -149.1758 -33.9954 109.9622 -126.9087 -13.3008 -13.3717 109.7574 -136.6347 -135.737 -12.608 101.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6700 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.80D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00148 0.00190 0.00420 0.00708 0.01116 0.01226 0.02096 0.02244 0.02653 0.03887 0.04238 0.04804 0.04984 0.05153 0.05419 0.05687 0.06224 0.06570 0.07067 0.07133 0.07175 0.07294 0.07378 0.07430 0.07470 0.07660 0.08119 0.08763 0.09891 0.10191 0.11646 0.13353 0.15897 0.15976 0.16050 0.16060 0.16249 0.17292 0.18124 0.19024 0.20093 0.22459 0.23250 0.24231 0.24827 0.25821 0.26332 0.27519 0.28917 0.30020 0.30260 0.30418 0.31498 0.31753 0.32298 0.32644 0.32682 0.32765 0.32769 0.32908 0.32989 0.33512 0.33680 0.33834 0.34654 0.36003 0.38884 0.45636 0.46352 0.49094 0.61442 0.65605 0.94251 1.16350 RFO step: Lambda=-1.08279536D-06. 1 2 3 0.00324959 0.00000943 0.00000000 0.00000625 0.00000102 0.00000102 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 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 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 3.10130 3.07695 3.74495 3.72334 3.62185 3.50738 3.24628 2.73696 1.90628 2.58785 2.80434 2.80085 2.95411 2.87235 2.09619 2.90306 2.09913 2.07489 2.07447 2.07713 2.07464 2.08345 2.08836 2.08142 2.08452 2.07864 2.09024 2.11363 1.84999 1.85874 1.96670 1.98235 1.62631 1.89144 1.95111 2.07647 2.18788 2.01883 2.01177 2.04117 1.70849 1.91034 1.87524 1.89642 1.99325 1.84201 1.94359 1.86537 1.89874 1.91789 1.73572 1.85122 1.81540 2.01094 2.01382 1.99467 1.82349 1.81630 1.84881 2.01774 1.94206 1.99326 2.16096 1.97953 2.14106 1.91936 1.93126 1.89751 1.88011 1.91846 1.91724 1.89982 1.92767 1.93674 1.89914 1.90025 1.89967 -1.47286 2.71890 0.60939 2.46097 0.36954 -1.73996 0.41503 -1.67640 2.49728 1.96748 -0.15590 -2.26313 -1.94526 2.21454 0.10731 0.08747 -2.03591 2.14004 -1.56829 0.71420 2.73254 0.58910 -2.61264 -0.56217 -2.60578 1.59698 -2.97918 0.10305 0.16529 -3.03566 0.74434 -1.33065 2.84555 -2.39985 1.80834 -0.29865 2.43735 0.35336 -1.75497 -0.70145 -2.78545 1.38942 1.30695 -2.94613 -0.87614 -1.03675 0.99336 3.06335 -3.09299 -1.06288 1.00711 3.11212 -1.20125 1.18300 -0.84236 1.12745 -2.77149 1.20058 -3.11279 -0.72854 1.56126 -2.73729 -0.42619 -0.56705 1.41759 -2.55450 -2.62453 -0.63990 1.67120 -0.00001 -0.00013 0.00004 0.00011 0.00025 0.00003 0.00009 -0.00014 0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00003 0.00013 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00006 -0.00002 0.00048 -0.00009 0.00010 -0.00008 -0.00002 0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00016 -0.00003 -0.00013 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00002 0.00001 0.00008 -0.00015 -0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00005 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00008 0.00015 0.00007 0.00011 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00007 -0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00005 -0.00020 0.00035 -0.00025 0.00024 -0.00015 -0.00017 -0.00007 0.00004 0.00003 0.00018 -0.00035 0.00005 0.00000 -0.00007 0.00004 -0.00002 0.00004 -0.00005 0.00000 0.00014 -0.00010 -0.00005 -0.00014 0.00014 0.00001 -0.00038 0.00013 -0.00078 -0.00025 0.00130 0.00002 0.00049 -0.00017 -0.00029 -0.00047 0.00076 0.00129 -0.00040 -0.00040 0.00000 -0.00048 -0.00019 0.00040 -0.00064 0.00032 -0.00059 0.00024 0.00021 0.00025 0.00059 -0.00030 0.00029 -0.00023 -0.00045 -0.00042 -0.00051 0.00065 0.00011 -0.00001 0.00014 0.00052 -0.00037 -0.00015 -0.00005 -0.00015 -0.00014 -0.00001 0.00007 0.00027 -0.00019 0.00035 -0.00037 0.00003 0.00039 -0.00020 -0.00147 -0.00211 -0.00173 -0.00087 -0.00151 -0.00112 -0.00227 -0.00290 -0.00252 0.00311 0.00341 0.00320 0.00299 0.00329 0.00308 0.00308 0.00338 0.00317 0.00318 0.00414 0.00350 -0.00214 -0.00205 -0.00492 -0.00400 -0.00404 -0.00129 -0.00118 -0.00211 -0.00199 0.00220 0.00234 0.00218 0.00293 0.00307 0.00291 0.00835 0.00823 0.00848 0.00756 0.00744 0.00770 0.00313 0.00218 0.00223 0.00249 0.00155 0.00159 0.00299 0.00204 0.00208 -0.00073 0.00021 -0.00045 0.00079 0.00173 0.00107 0.00011 0.00105 0.00039 -0.00319 -0.00402 -0.00371 -0.00301 -0.00384 -0.00353 -0.00307 -0.00390 -0.00359 -0.00005 -0.00009 0.00036 0.00030 0.00071 -0.00013 0.00026 -0.00021 0.00013 0.00002 0.00019 -0.00003 -0.00011 -0.00019 0.00004 0.00032 -0.00002 0.00003 0.00001 0.00006 -0.00001 -0.00007 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00017 -0.00013 -0.00001 0.00018 0.00015 0.00004 0.00039 -0.00022 0.00051 0.00008 -0.00059 0.00046 -0.00061 -0.00054 0.00026 0.00020 0.00021 -0.00019 0.00032 -0.00002 0.00001 0.00002 -0.00012 0.00016 -0.00018 -0.00024 0.00012 -0.00010 0.00016 -0.00017 -0.00012 0.00005 0.00036 -0.00009 -0.00007 0.00015 0.00005 -0.00020 0.00012 -0.00005 0.00000 -0.00002 0.00005 -0.00010 0.00017 -0.00006 -0.00013 0.00004 -0.00029 0.00026 -0.00086 -0.00099 -0.00098 -0.00065 -0.00079 -0.00077 -0.00088 -0.00102 -0.00100 0.00071 0.00044 0.00055 0.00058 0.00031 0.00042 0.00084 0.00057 0.00068 0.00135 0.00160 0.00127 0.00067 0.00076 -0.00050 -0.00061 -0.00065 -0.00074 -0.00064 -0.00089 -0.00078 0.00219 0.00217 0.00233 0.00232 0.00230 0.00246 -0.00265 -0.00276 -0.00297 -0.00279 -0.00290 -0.00311 -0.00047 -0.00018 -0.00031 -0.00027 0.00001 -0.00011 -0.00078 -0.00049 -0.00062 0.00026 0.00019 0.00048 0.00062 0.00054 0.00084 0.00112 0.00105 0.00134 -0.00061 -0.00069 -0.00053 -0.00056 -0.00064 -0.00048 -0.00052 -0.00060 -0.00044 0.00004 -0.00014 0.00016 0.00065 0.00047 0.00011 0.00011 -0.00038 0.00006 0.00006 0.00022 0.00015 -0.00046 -0.00013 0.00004 0.00025 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00007 -0.00010 -0.00006 -0.00005 0.00008 -0.00002 -0.00055 0.00000 -0.00079 -0.00007 0.00145 0.00005 0.00089 -0.00039 0.00022 -0.00039 0.00017 0.00175 -0.00102 -0.00094 0.00026 -0.00028 0.00003 0.00021 -0.00032 0.00029 -0.00059 0.00026 0.00009 0.00041 0.00040 -0.00053 0.00041 -0.00033 -0.00029 -0.00059 -0.00063 0.00070 0.00047 -0.00010 0.00007 0.00067 -0.00031 -0.00035 0.00007 -0.00020 -0.00013 -0.00003 0.00013 0.00017 -0.00002 0.00028 -0.00049 0.00007 0.00010 0.00007 -0.00233 -0.00310 -0.00270 -0.00152 -0.00229 -0.00190 -0.00314 -0.00392 -0.00352 0.00382 0.00385 0.00375 0.00357 0.00360 0.00350 0.00393 0.00395 0.00385 0.00453 0.00573 0.00477 -0.00148 -0.00129 -0.00543 -0.00461 -0.00468 -0.00204 -0.00182 -0.00299 -0.00277 0.00439 0.00451 0.00451 0.00525 0.00537 0.00537 0.00571 0.00546 0.00551 0.00478 0.00454 0.00459 0.00266 0.00200 0.00192 0.00222 0.00156 0.00148 0.00221 0.00155 0.00146 -0.00047 0.00040 0.00004 0.00141 0.00227 0.00191 0.00123 0.00210 0.00173 -0.00379 -0.00471 -0.00425 -0.00356 -0.00448 -0.00401 -0.00359 -0.00450 -0.00404 3.10134 3.07681 3.74511 3.72398 3.62231 3.50749 3.24639 2.73659 1.90634 2.58791 2.80457 2.80100 2.95365 2.87221 2.09623 2.90331 2.09915 2.07490 2.07452 2.07713 2.07463 2.08353 2.08826 2.08136 2.08447 2.07873 2.09022 2.11308 1.84999 1.85795 1.96663 1.98380 1.62636 1.89232 1.95072 2.07669 2.18749 2.01900 2.01352 2.04015 1.70755 1.91060 1.87496 1.89644 1.99346 1.84169 1.94388 1.86479 1.89900 1.91798 1.73613 1.85162 1.81487 2.01136 2.01349 1.99438 1.82291 1.81567 1.84951 2.01821 1.94196 1.99334 2.16162 1.97922 2.14071 1.91943 1.93106 1.89738 1.88008 1.91858 1.91741 1.89980 1.92796 1.93625 1.89921 1.90034 1.89974 -1.47519 2.71579 0.60669 2.45945 0.36725 -1.74186 0.41189 -1.68031 2.49376 1.97130 -0.15205 -2.25938 -1.94169 2.21815 0.11081 0.09139 -2.03196 2.14389 -1.56376 0.71994 2.73731 0.58762 -2.61393 -0.56759 -2.61039 1.59230 -2.98121 0.10124 0.16230 -3.03843 0.74873 -1.32614 2.85006 -2.39460 1.81371 -0.29328 2.44306 0.35882 -1.74946 -0.69667 -2.78091 1.39400 1.30961 -2.94413 -0.87422 -1.03452 0.99492 3.06483 -3.09078 -1.06134 1.00857 3.11166 -1.20085 1.18304 -0.84096 1.12972 -2.76958 1.20182 -3.11069 -0.72681 1.55746 -2.74200 -0.43044 -0.57061 1.41311 -2.55851 -2.62812 -0.64440 1.66717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000063 0.009339 0.003251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072362e-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 1 1 1 1 2 2 3 4 4 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 5 6 10 11 8 12 12 9 21 12 13 14 9 10 15 11 16 17 18 19 20 22 23 24 25 26 27 1.6411 1.6283 1.9817 1.9703 1.9166 1.856 1.7179 1.4483 1.0088 1.3694 1.484 1.4821 1.5632 1.52 1.1093 1.5362 1.1108 1.098 1.0978 1.0992 1.0979 1.1025 1.1051 1.1014 1.1031 1.1 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 10 8 9 12 12 13 2 2 2 9 9 10 4 4 4 8 8 11 1 1 1 8 8 17 1 1 1 9 9 19 2 2 3 7 7 7 22 22 23 7 7 7 25 25 26 1 1 1 1 1 1 2 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 10 11 10 11 11 12 21 13 14 14 9 10 15 10 15 15 8 11 16 11 16 16 8 17 18 17 18 18 9 19 20 19 20 20 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 121.1023 105.9965 106.4982 112.6835 113.5803 93.1806 108.3714 111.7905 118.9732 125.356 115.6706 115.266 116.9503 97.8893 109.4541 107.4432 108.6566 114.2047 105.5394 111.3594 106.878 108.79 109.8871 99.4496 106.0669 104.0147 115.2186 115.3835 114.2861 104.4786 104.0666 105.9292 115.6079 111.2719 114.2056 123.8136 113.4188 122.6737 109.9712 110.6529 108.7195 107.7223 109.9195 109.8495 108.8515 110.4475 110.9669 108.8128 108.8761 108.8432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 12 12 12 8 8 21 21 21 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 4 4 4 8 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 12 12 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 10 15 3 7 8 11 16 2 3 2 3 22 23 24 22 23 24 25 26 27 25 26 27 4 11 16 4 11 16 4 11 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 -84.3888 155.7812 34.9154 141.0033 21.1734 -99.6925 23.7796 -96.0504 143.0838 112.7283 -8.9323 -129.668 -111.4554 126.884 6.1484 5.0114 -116.6492 122.6151 -89.8563 40.9208 156.5631 33.7527 -149.6932 -32.2098 -149.3 91.5001 -170.6942 5.9046 9.4705 -173.9307 42.6476 -76.2405 163.0379 -137.5014 103.6104 -17.1111 139.6501 20.2458 -100.5522 -40.19 -159.5943 79.6076 74.8827 -168.8008 -50.199 -59.4011 56.9154 175.5172 -177.2151 -60.8986 57.7032 178.3115 -68.8267 67.7809 -48.2638 64.598 -158.7944 68.7884 -178.3498 -41.7422 89.4536 -156.8353 -24.419 -32.4894 81.2217 -146.362 -150.3745 -36.6634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 242.2747999999999 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285488 0.000000 4.371733 3.068231 0.000000 3.597211 2.864945 3.054391 0.000000 1.449748 5.104399 5.711085 4.742304 0.000000 1.444058 5.156176 4.320141 4.161052 2.492368 0.000000 6.147117 2.618075 2.629711 3.755371 7.277897 6.551750 0.000000 2.615552 1.810478 3.483564 2.451697 3.344840 3.729229 4.145340 0.000000 2.682964 2.768925 3.769920 1.411473 3.561739 3.662290 4.549419 1.557988 0.000000 1.772260 2.814903 3.370787 3.298313 2.625814 2.656198 4.795513 1.507306 2.528095 0.000000 1.773384 4.084900 4.433031 2.443585 2.619411 2.639062 5.815376 2.502356 1.527666 2.677807 0.000000 4.821814 1.778875 1.673197 2.848850 5.973059 5.237044 1.340577 2.974086 3.472496 3.485761 4.624520 0.000000 7.087570 4.034849 2.954400 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74090 1.22758 0.97446 1.00721 1.15500 0.39551 1.80031 1.79994 1.80068 0.20802 0.20849 0.20711 0.75308 0.75243 0.76182 0.35078 0.47792 0.20764 0.74102 1.22738 0.97736 1.00746 1.08232 0.78925 1.79076 1.80950 1.79704 0.21139 0.20906 0.21098 0.61165 0.84357 0.68508 0.29993 0.87413 0.49801 0.74101 1.22740 0.97715 1.00890 1.05449 0.89598 1.80658 1.79975 1.79139 0.21001 0.21187 0.21306 0.79839 0.69904 0.59789 0.82537 0.81214 0.33311 1.13227 0.85951 0.94196 0.89051 1.14182 1.27985 1.05029 0.37650 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0.23716 0.50413 0.22695 -7.3593 1.4514 -4.4032 8.6979 -111.0879 -105.5307 -110.0390 11.2478 -2.9248 3.2215 -2.2020 3.3551 -1.1532 11.2478 -2.9248 3.2215 -316.9936 80.1166 33.1643 -8.1939 60.4896 -8.8069 -49.3981 39.7563 18.8340 0.2848 -4339.1479 -591.7617 -926.6103 110.3199 -78.1729 -90.4691 6.6477 -166.1930 12.9035 -747.6664 -857.6402 -242.6219 7.9812 -49.5782 -13.0822 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 0 242.2747999999999 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558794 0.000000 5.115261 3.153489 0.000000 3.372978 3.522250 3.166059 0.000000 1.641139 5.133072 6.380273 4.760579 0.000000 1.628252 5.785592 5.505290 3.920020 2.846977 0.000000 6.435659 2.709345 2.714105 5.144634 7.189811 7.258927 0.000000 2.688259 1.916598 3.563435 2.529427 3.387592 4.022596 4.226158 0.000000 2.784896 2.945287 3.887864 1.448339 3.801603 3.885585 5.198506 1.563250 0.000000 1.981743 2.936716 3.534943 2.994136 2.900548 3.011189 4.492487 1.519980 2.517305 0.000000 1.970305 4.261205 5.094849 2.376941 2.900344 3.016629 6.533429 2.489628 1.536233 2.871010 0.000000 5.253343 1.856024 1.717859 3.780850 6.157620 6.070324 1.369429 3.059493 3.889729 3.392747 5.231569 0.000000 7.474777 4.115363 3.022583 5.976383 8.371151 8.065084 1.483995 5.484469 6.312653 5.553715 7.638836 2.458942 0.000000 7.049127 3.015008 4.120580 6.145605 7.500410 8.072858 1.482147 4.721764 5.889450 5.123415 7.177160 2.533986 2.510902 0.000000 2.877521 2.342523 4.611609 3.443188 3.006462 4.433102 4.854646 1.109254 2.171126 2.149303 2.692893 3.860584 6.223617 5.043814 0.000000 3.739961 3.046167 4.458013 2.122151 4.501262 4.917696 5.468044 2.190046 1.110814 3.472284 2.180571 4.247547 6.639890 6.021383 2.472865 0.000000 2.517397 3.292238 2.810116 2.776107 3.759527 2.983742 4.286364 2.222176 2.862783 1.097984 3.340162 3.149417 5.106543 5.191407 3.109066 3.887086 0.000000 2.487181 3.285724 4.169841 4.083028 2.856005 3.492659 4.599591 2.223956 3.491174 1.097765 3.729620 3.753712 5.682329 4.998837 2.456348 4.343957 1.844490 0.000000 2.478511 4.672141 6.012239 3.351051 2.758098 3.690383 7.158376 2.974010 2.242282 3.529146 1.099169 5.922885 8.371351 7.619653 2.751162 2.473996 4.209653 4.192113 0.000000 2.504937 5.084891 5.380972 2.405872 3.634045 2.958458 7.173473 3.396632 2.188387 3.599079 1.097853 5.823599 8.149603 7.964291 3.757622 2.774736 3.796935 4.530788 1.844722 0.000000 3.899382 3.086053 2.190395 1.008763 5.277104 4.420666 4.279440 2.592357 2.049389 2.995018 3.231799 2.937391 5.012307 5.395740 3.641363 2.638100 2.571391 4.015438 4.182588 3.378652 0.000000 7.635857 4.380620 2.728229 5.689707 8.689913 8.134433 2.129651 5.665972 6.234033 5.818699 7.605129 2.655735 1.102516 3.341038 6.511366 6.518448 5.259162 6.137574 8.402159 7.993987 4.688811 0.000000 7.373840 4.615540 3.125785 6.202576 8.291171 7.797623 2.140181 5.708648 6.600044 5.476681 7.795112 2.890039 1.105111 3.135830 6.482758 7.088584 4.918616 5.511190 8.581331 8.270718 5.254885 1.782859 0.000000 8.430769 4.779747 4.097082 6.964417 9.224608 9.093829 2.112950 6.326946 7.213608 6.479686 8.572819 3.341928 1.101437 2.521344 6.963780 7.447688 6.119150 6.519533 9.243375 9.133543 6.011464 1.804485 1.805837 0.000000 7.676864 3.989488 4.741927 7.020198 8.072495 8.613662 2.114259 5.548353 6.802294 5.724009 8.018340 3.322106 2.627357 1.103080 5.852917 7.022764 5.738744 5.442749 8.477171 8.806074 6.243904 3.646611 2.993694 2.375018 0.000000 6.408315 2.513917 4.373595 5.899189 6.674972 7.567606 2.132088 4.101608 5.403868 4.563123 6.583139 2.686848 3.425171 1.099970 4.230579 5.528102 4.848909 4.334012 6.911915 7.463129 5.288550 4.214701 3.913010 3.589144 1.791446 0.000000 7.801299 3.437498 4.696881 6.586412 8.246440 8.890135 2.143245 5.304411 6.322352 5.934133 7.694276 3.141277 2.951584 1.106109 5.575007 6.270937 6.029847 5.904517 8.082834 8.471620 5.841939 3.580286 3.807678 2.696478 1.797148 1.794252 0.000000 0.9291610 0.2531348 0.2402604 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6578 LenP2D= 20280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.43D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1747.45908788117 -1747.40113667167 0.057951209496 -1747.83284890233 -0.431712230657 -1747.87961936577 -0.046770463445 -1747.95200615969 -0.072386793913 -1747.95596537172 -0.003959212037 -1747.95770518263 -0.001739810901 -1747.95784547576 -0.000140293132 -1747.95785433657 -0.000008860818 -1747.95778951797 0.000064818608 -1747.95778876343 0.000000754535 -1747.95778987536 -0.000001111933 -1747.95779002754 -0.000000152175 -1747.95779009389 -0.000000066347 -1747.95779009614 -0.000000002256 -1747.95779009619 -0.000000000045 -1747.95779009622 -0.000000000029 -1747.95779009623 -0.000000000013 -1747.95779010 18 1.744277580172e+03 -6.932816850040e+03 2.040462822842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89538069e+00 5.71018801e-01 -1.73235173e+00 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 16 16 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.091188546 0.028138161 -0.048042855 -0.017026763 -0.013240416 -0.044104093 0.013521361 -0.004778762 0.036048705 -0.017768990 0.022499785 0.016959179 0.156486265 -0.037040948 -0.107874297 0.008513810 -0.020288309 0.197145546 -0.037131108 0.003211998 -0.012126096 0.015310608 0.004009613 -0.016492143 0.003998891 0.011518163 -0.016138742 -0.049687229 -0.052242790 -0.008302658 -0.010466922 0.070638130 -0.013596982 0.003755235 0.001716565 0.006185845 0.001328560 -0.001228801 0.011204837 -0.001866147 0.003051571 -0.009682187 -0.006393485 0.001674281 0.011530611 0.004984804 -0.009792909 0.004321278 0.007201266 0.013901500 -0.001298677 0.010474624 0.008845718 -0.000964219 0.002153480 -0.011545594 -0.001195555 -0.001531530 -0.010942336 0.000325651 -0.002860765 -0.004763339 -0.000782721 0.001176383 -0.002519025 -0.002103653 0.001393397 0.002574528 -0.001816809 0.001568319 0.000121389 -0.005474960 0.002099368 -0.001091782 0.004607861 0.000885650 0.000643571 -0.000206278 0.001069465 -0.003069962 0.001873410 0.197145546 0.036470977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1748.05898869528 -1748.05908009978 -0.000091404499 -1748.05907872818 0.000001371603 -1748.05908072350 -0.000001995320 -1748.05915025248 -0.000069528985 -1748.05914830717 0.000001945314 -1748.05915058382 -0.000002276648 -1748.05915052866 0.000000055156 -1748.05915063172 -0.000000103058 -1748.05915063386 -0.000000002139 -1748.05915063412 -0.000000000258 -1748.05915063416 -0.000000000039 -1748.05915063413 0.000000000030 -1748.05915063 13 1.742338520112e+03 -6.784076676872e+03 1.967487982581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -88.276246 -88.133721 -88.071854 -18.759436 -18.757357 -18.750869 -14.093761 -10.029843 -9.992479 -9.986458 -9.967689 -9.959829 -9.955687 -9.949852 -7.868808 -7.734598 -7.674042 -5.888846 -5.886944 -5.885458 -5.758118 -5.752453 -5.744184 -5.697568 -5.689661 -5.685697 -0.955814 -0.937524 -0.927534 -0.864958 -0.795880 -0.756228 -0.716804 -0.701300 -0.681238 -0.650257 -0.639575 -0.567778 -0.555328 -0.523945 -0.488726 -0.481878 -0.466673 -0.460683 -0.449613 -0.437857 -0.413780 -0.400733 -0.398385 -0.393416 -0.388463 -0.383003 -0.379927 -0.376865 -0.365887 -0.358857 -0.336986 -0.318665 -0.294275 -0.251638 -0.241476 -0.232525 -0.229746 -0.228591 -0.224707 -0.218995 -0.211757 -0.097428 -0.081321 -0.047618 -0.034965 -0.019471 -0.014319 0.018795 0.034647 0.047316 0.057538 0.071526 0.080464 0.098286 0.103898 0.109367 0.112126 0.119384 0.122461 0.134272 0.140413 0.145190 0.146801 0.161145 0.177462 0.184701 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15.957890 15.957260 15.957365 15.954541 15.953569 18.405009 18.392938 18.390981 17.467164 17.472513 17.476221 17.452124 17.461731 17.472531 17.450187 17.463961 17.467272 2.540241 2.490272 1.898709 2.846643 1.734997 1.876864 1.741416 1.491939 1.870144 1.964286 2.273287 1.884306 1.860175 1.606712 1.373654 1.320491 1.305545 1.080368 1.518208 1.717944 1.584528 1.814547 1.042639 1.649972 1.536605 1.412284 1.319914 1.538997 2.071245 1.589946 1.593205 1.809908 2.156064 1.885292 2.163172 2.210765 2.217630 1.986703 2.265682 2.103503 2.052882 2.233708 2.624448 2.683555 2.402782 2.477695 2.189649 2.609530 2.012257 1.627110 1.711519 1.220654 1.311564 1.198380 1.430550 1.155026 1.383011 1.350886 1.360802 1.416849 1.413312 1.413760 1.648113 1.414834 1.149455 1.676310 1.751543 1.610889 1.368721 1.781613 1.660646 1.514156 1.537847 1.376275 1.479077 1.545826 1.826963 2.052718 2.013020 2.588443 1.680346 2.142575 2.292440 2.309834 2.031799 2.142791 2.208262 2.433357 2.036168 1.964766 2.515016 2.807753 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74106 1.22734 0.97796 1.00569 1.14238 0.59179 1.79731 1.79774 1.79592 0.20990 0.20974 0.20795 0.69546 0.70278 0.69960 0.49660 0.50476 0.23879 0.74109 1.22728 0.97872 1.00686 1.08671 0.82980 1.78867 1.80907 1.79646 0.21214 0.20938 0.21140 0.57802 0.83313 0.67132 0.31925 0.90245 0.55183 0.74104 1.22735 0.97775 1.00863 1.06496 0.89978 1.80512 1.80058 1.79017 0.21027 0.21148 0.21307 0.77755 0.71245 0.58392 0.83623 0.79345 0.33890 1.13232 0.85949 0.94176 0.91636 1.10700 1.30195 1.03898 0.30095 0.50990 0.32627 1.13287 0.85895 0.97570 1.02352 1.15845 1.16661 0.93196 0.47961 0.47967 0.36362 1.13289 0.85888 0.98133 1.02283 1.18507 1.21962 0.84678 0.48326 0.50139 0.30729 1.15924 0.83112 0.83001 0.65034 0.97852 1.10724 0.97034 0.07021 0.33053 0.06366 1.17444 0.81404 0.71292 0.76939 0.76947 0.87999 0.92953 0.19665 0.09620 0.19613 1.17447 0.81414 0.74241 0.52149 0.84947 0.89636 0.79204 0.02132 0.16525 0.01328 1.17438 0.81405 0.72472 0.75511 0.75314 0.91737 0.95271 0.09261 0.15395 0.19684 1.17440 0.81398 0.73111 0.75660 0.90165 0.75435 0.96668 0.10522 0.10432 0.28451 1.17463 0.81419 0.77212 0.61245 0.82082 0.76978 0.90583 0.16120 0.26191 0.13309 1.17427 0.81438 0.73790 0.70105 0.83518 0.97358 0.87532 0.13078 0.23408 0.12947 1.17425 0.81440 0.73542 0.70997 0.96833 0.93601 0.78642 0.21022 0.19557 0.08595 0.50457 0.17935 0.51137 0.24236 0.49838 0.19555 0.50406 0.20553 0.50490 0.20071 0.49933 0.19620 0.45940 0.20143 0.50417 0.22223 0.50593 0.22676 0.51268 0.25834 0.51057 0.24329 0.50656 0.22899 0.50792 0.23869 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 S S S O O O N C C C C C C C H H H H H H H H H H H H H 0.957240 0.246433 0.007298 -0.434971 -0.570936 -0.539332 0.008793 -0.538767 0.009769 -0.534873 -0.592827 -0.426021 -0.606008 -0.616538 0.316078 0.246272 0.306069 0.290406 0.294393 0.304468 0.339171 0.273607 0.267314 0.228978 0.246145 0.264450 0.253391 0.00000 -3.63601664e+00 2.18330977e-01 -1.86167519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2418 0.5549 -4.7319 10.3976 -107.8579 -110.5000 -112.3575 22.2396 0.0469 -2.3995 2.3806 -0.2616 -2.1191 22.2396 0.0469 -2.3995 -281.2841 15.2643 44.0381 -44.1493 54.9710 -10.8949 -56.6188 12.8157 13.4056 -15.7591 -4600.9182 -717.8175 -926.1342 391.9736 -39.3693 18.3210 -60.8338 -97.1461 -35.1995 -923.3708 -982.8820 -279.8942 -22.9736 -29.7110 49.1364 0 -1748.0591506 9.701E-9 7.734E-5 1.7699221,-0.1944595,-1.5754626,16.5346298,0.0348413,-1.7839503 C01 [X(C7H13N1O3S3)] -3.6360166 0.218331 -1.8616752 @ 0.000065589 -0.000096468 0.000187826 -0.000178600 -0.000131228 -0.000029249 -0.000093972 0.000056776 0.000099004 0.000073407 0.000014121 -0.000086054 -0.000006656 -0.000000377 0.000005839 -0.000010963 -0.000024675 -0.000141939 -0.000104620 0.000068245 0.000085750 0.000295487 0.000146488 0.000126845 -0.000174309 0.000000350 0.000126938 -0.000085372 0.000013043 -0.000048513 0.000112294 0.000062940 -0.000126053 0.000082129 0.000002127 -0.000176513 -0.000071969 -0.000059181 0.000054288 0.000065067 0.000003579 -0.000060000 -0.000046605 -0.000000007 0.000008948 -0.000010819 0.000006263 0.000061007 0.000022985 -0.000037796 -0.000037001 0.000040517 0.000005458 -0.000033746 0.000033939 -0.000011320 0.000029733 -0.000021188 0.000028837 -0.000001562 -0.000029587 -0.000047749 -0.000027124 0.000009406 0.000009595 0.000010557 0.000009212 0.000016385 -0.000027067 0.000029843 -0.000035777 -0.000034533 -0.000012902 -0.000026781 -0.000006690 0.000004709 -0.000009389 -0.000041784 0.000002976 0.000046541 0.000081094 242.2747999999999 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000234796 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H13NO3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2747999999999 0 1 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2612.inp" -scrdir="/scratch/" chk=000234796-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234796 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 32 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000338 0.000092 0.109378 0.024451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.384447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.1910444617 190 424 190 67 67 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 27 27 27 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 0 242.2747999999999 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558793 0.000000 5.115260 3.153489 0.000000 3.372978 3.522250 3.166059 0.000000 1.641139 5.133071 6.380272 4.760578 0.000000 1.628252 5.785592 5.505289 3.920020 2.846977 0.000000 6.435659 2.709345 2.714105 5.144634 7.189810 7.258927 0.000000 2.688259 1.916598 3.563435 2.529426 3.387591 4.022596 4.226158 0.000000 2.784896 2.945286 3.887864 1.448340 3.801602 3.885585 5.198506 1.563249 0.000000 1.981743 2.936716 3.534942 2.994135 2.900548 3.011189 4.492487 1.519980 2.517305 0.000000 1.970306 4.261205 5.094849 2.376941 2.900344 3.016629 6.533429 2.489628 1.536233 2.871011 0.000000 5.253342 1.856024 1.717859 3.780849 6.157620 6.070324 1.369429 3.059492 3.889728 3.392746 5.231569 0.000000 7.474776 4.115363 3.022583 5.976383 8.371151 8.065085 1.483995 5.484469 6.312653 5.553715 7.638837 2.458943 0.000000 7.049127 3.015009 4.120581 6.145605 7.500410 8.072859 1.482148 4.721765 5.889450 5.123415 7.177160 2.533987 2.510902 0.000000 2.877521 2.342524 4.611608 3.443188 3.006462 4.433101 4.854645 1.109255 2.171126 2.149303 2.692893 3.860584 6.223618 5.043815 0.000000 3.739962 3.046167 4.458013 2.122151 4.501261 4.917696 5.468043 2.190045 1.110814 3.472284 2.180570 4.247546 6.639890 6.021383 2.472865 0.000000 2.517396 3.292238 2.810115 2.776106 3.759527 2.983742 4.286364 2.222176 2.862783 1.097984 3.340162 3.149417 5.106544 5.191408 3.109066 3.887086 0.000000 2.487181 3.285725 4.169841 4.083028 2.856005 3.492659 4.599591 2.223957 3.491174 1.097765 3.729620 3.753713 5.682330 4.998838 2.456348 4.343957 1.844490 0.000000 2.478511 4.672141 6.012238 3.351051 2.758098 3.690383 7.158376 2.974010 2.242282 3.529146 1.099168 5.922885 8.371352 7.619654 2.751162 2.473996 4.209653 4.192113 0.000000 2.504938 5.084892 5.380972 2.405873 3.634046 2.958458 7.173473 3.396632 2.188388 3.599080 1.097854 5.823599 8.149604 7.964292 3.757622 2.774736 3.796935 4.530789 1.844722 0.000000 3.899382 3.086054 2.190396 1.008762 5.277104 4.420667 4.279440 2.592357 2.049390 2.995018 3.231799 2.937391 5.012308 5.395741 3.641363 2.638100 2.571391 4.015439 4.182588 3.378652 0.000000 7.635857 4.380621 2.728229 5.689707 8.689913 8.134433 2.129651 5.665972 6.234033 5.818699 7.605129 2.655736 1.102516 3.341038 6.511366 6.518448 5.259162 6.137575 8.402159 7.993988 4.688811 0.000000 7.373839 4.615540 3.125785 6.202576 8.291171 7.797623 2.140181 5.708649 6.600044 5.476681 7.795113 2.890040 1.105111 3.135830 6.482758 7.088584 4.918617 5.511190 8.581332 8.270719 5.254885 1.782859 0.000000 8.430768 4.779747 4.097082 6.964416 9.224607 9.093829 2.112951 6.326946 7.213608 6.479685 8.572819 3.341928 1.101437 2.521344 6.963780 7.447688 6.119150 6.519533 9.243375 9.133544 6.011464 1.804485 1.805836 0.000000 7.676864 3.989488 4.741928 7.020198 8.072494 8.613662 2.114259 5.548353 6.802293 5.724008 8.018340 3.322106 2.627356 1.103080 5.852917 7.022764 5.738745 5.442749 8.477171 8.806074 6.243904 3.646612 2.993694 2.375018 0.000000 6.408314 2.513916 4.373594 5.899189 6.674971 7.567605 2.132087 4.101608 5.403868 4.563122 6.583139 2.686847 3.425171 1.099971 4.230579 5.528101 4.848909 4.334012 6.911915 7.463129 5.288549 4.214701 3.913010 3.589144 1.791446 0.000000 7.801298 3.437498 4.696881 6.586412 8.246439 8.890135 2.143245 5.304410 6.322351 5.934132 7.694276 3.141277 2.951583 1.106108 5.575006 6.270937 6.029847 5.904517 8.082834 8.471620 5.841939 3.580286 3.807677 2.696478 1.797147 1.794252 0.000000 C7H13NO3S3 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 0 242.2747999999999 AuxInfo=1/0/N:13,14,11,10,9,8,12,7,4,5,6,3,2,1/E:(1,2)(10,11)/CRV:7.3,10.1,11.1,12.1/rA:27SSS1OO1O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;s2;s4s8;s1s8;s1s9;s2s3s7;s7;s7;s8;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9291611 0.2531349 0.2402604 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= 7503 NPrTT= 35841 LenC2= 6578 LenP2D= 20280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.43D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1747.51028242555 -1745.20720624754 2.303076178010 -1746.97547185293 -1.768265605388 -1747.92810629273 -0.952634439806 -1748.02170720262 -0.093600909886 -1748.03523859633 -0.013531393712 -1748.05323051109 -0.017991914755 -1748.05745579360 -0.004225282516 -1748.05858866613 -0.001132872525 -1748.05889477918 -0.000306113054 -1748.05891615834 -0.000021379157 -1748.05892034944 -0.000004191102 -1748.05913099111 -0.000210641669 -1748.05913114833 -0.000000157225 -1748.05913098792 0.000000160414 -1748.05913126026 -0.000000272335 -1748.05913129715 -0.000000036894 -1748.05913130062 -0.000000003466 -1748.05913130102 -0.000000000404 -1748.05913130106 -0.000000000042 -1748.05913130105 0.000000000011 -1748.05913130106 -0.000000000012 -1748.05913130 22 1.742338737531e+03 -6.784077338180e+03 1.967488424886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121566. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.81D-15 1.19D-09 XBig12= 4.14D+02 8.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.81D-15 1.19D-09 XBig12= 2.76D+02 3.67D+00. 81 vectors produced by pass 2 Test12= 9.81D-15 1.19D-09 XBig12= 1.32D+00 1.54D-01. 81 vectors produced by pass 3 Test12= 9.81D-15 1.19D-09 XBig12= 8.79D-04 3.21D-03. 63 vectors produced by pass 4 Test12= 9.81D-15 1.19D-09 XBig12= 1.07D-07 3.18D-05. 9 vectors produced by pass 5 Test12= 9.81D-15 1.19D-09 XBig12= 8.74D-12 3.41D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.19D-09 XBig12= 1.21D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.985 -8.544 146.987 -7.447 -9.083 117.262 376.492 -40.381 387.133 1.674 -48.081 230.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.900S 2017-12-18T06:52:34.000+01:00 -88.27623 -88.13372 -88.07185 -18.75942 -18.75735 -18.75086 -14.09376 -10.02984 -9.99247 -9.98646 -9.96769 -9.95983 -9.95569 -9.94985 -7.86880 -7.73460 -7.67404 -5.88884 -5.88693 -5.88545 -5.75812 -5.75245 -5.74418 -5.69756 -5.68966 -5.68569 -0.95581 -0.93752 -0.92754 -0.86495 -0.79588 -0.75623 -0.71680 -0.70130 -0.68124 -0.65026 -0.63958 -0.56777 -0.55532 -0.52395 -0.48872 -0.48187 -0.46667 -0.46068 -0.44961 -0.43785 -0.41378 -0.40073 -0.39839 -0.39341 -0.38846 -0.38300 -0.37993 -0.37686 -0.36588 -0.35885 -0.33699 -0.31867 -0.29427 -0.25164 -0.24147 -0.23252 -0.22974 -0.22859 -0.22470 -0.21899 -0.21176 -0.09742 -0.08132 -0.04761 -0.03496 -0.01946 -0.01432 0.01881 0.03465 0.04731 0.05754 0.07153 0.08046 0.09829 0.10390 0.10936 0.11213 0.11938 0.12246 0.13426 0.14041 0.14519 0.14680 0.16115 0.17747 0.18470 0.19300 0.19798 0.20933 0.22324 0.23791 0.25145 0.26622 0.26657 0.27343 0.28733 0.28905 0.30497 0.32186 0.32675 0.33552 0.34800 0.36208 0.37962 0.39321 0.39686 0.42856 0.43111 0.45596 0.47348 0.49245 0.52326 0.54791 0.56034 0.58644 0.59175 0.59752 0.61558 0.63034 0.63631 0.64672 0.66014 0.67868 0.71384 0.73061 0.74921 0.75704 0.77511 0.79232 0.81372 0.82902 0.83777 0.85057 0.85776 0.88153 0.91657 0.92870 0.94548 0.97539 0.99357 1.00700 1.01505 1.04331 1.05132 1.05531 1.07347 1.07995 1.10100 1.12619 1.14770 1.18611 1.20038 1.23775 1.30763 1.34542 1.41541 1.48458 1.69108 5.09390 5.09933 5.10784 5.12604 5.13481 5.14300 5.16591 5.24568 5.26008 7.29412 7.41496 7.48272 22.36786 22.42329 22.48712 22.52371 22.53408 22.59612 22.60160 31.42260 41.42878 41.43583 41.52073 191.51675 191.65926 191.73700 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 S S S O O O N C C C C C C C H H H H H H H H H H H H H 0.957301 0.246538 0.007205 -0.435025 -0.570934 -0.539354 0.008787 -0.538853 0.009949 -0.534930 -0.592923 -0.426002 -0.606008 -0.616502 0.316080 0.246252 0.306081 0.290416 0.294400 0.304461 0.339183 0.273616 0.267324 0.228985 0.246144 0.264428 0.253380 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 S S S O O O N C C C C C C C 0.957301 0.246538 0.007205 -0.095842 -0.570934 -0.539354 0.008787 -0.222774 0.256201 0.061567 0.005938 -0.426002 0.163917 0.147450 0.00000 3.74527580e+00 -1.42460654e+00 8.24383574e-01 2.17985016e+02 -8.54421463e+00 1.46986861e+02 -7.44650608e+00 -9.08280358e+00 1.17261813e+02 -10.0456 -7.2922 -2.6140 -0.0028 -0.0023 -0.0018 23.7534 41.0821 64.6945 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 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 23.6480 40.9814 64.6445 65.9333 85.9083 109.8959 119.7831 127.8066 180.6634 190.2662 201.4795 226.8435 253.2785 258.8023 271.7561 306.4030 311.5813 386.2437 392.4068 404.7316 436.8134 478.1052 517.5313 531.8070 536.0953 557.6548 572.3764 612.1085 768.0437 798.3576 832.1856 848.1104 861.8576 873.1316 935.4333 949.0336 973.0780 995.9771 1047.0287 1058.7616 1084.3198 1088.7234 1128.7634 1138.2331 1148.6371 1165.9258 1182.6468 1222.7509 1239.1040 1259.3979 1291.1752 1316.5667 1369.8733 1382.6959 1396.1024 1415.1074 1428.7233 1450.5357 1459.7151 1475.9235 1479.3199 1505.2117 2961.5095 2986.4804 2994.5743 3002.4797 3071.7725 3077.2041 3078.5204 3085.3362 3116.4469 3121.6280 3180.4771 3184.6753 3202.1831 5.0313 7.1234 1.9680 3.2307 4.1689 2.3936 1.2935 7.1834 6.7289 5.9029 4.3145 4.8565 4.2007 3.6339 5.3003 3.5828 6.3625 5.4694 4.2522 6.0199 3.3467 2.9732 2.4498 7.2807 4.2477 1.8928 5.6456 3.2523 5.1373 10.4760 2.4394 4.9823 2.8792 2.1750 2.6662 4.7005 2.3458 2.1636 1.6115 1.8526 1.2285 1.4465 1.4018 1.6572 1.4405 1.5003 1.3951 3.3043 1.2678 1.1409 1.1882 1.2663 1.4595 2.0849 1.1155 1.1119 1.1266 1.0431 1.1464 1.0443 1.0539 1.5108 1.0850 1.0356 1.0346 1.0836 1.0553 1.0997 1.0548 1.1001 1.1021 1.1007 1.1129 1.1129 1.0699 0.0017 0.0070 0.0048 0.0083 0.0181 0.0170 0.0109 0.0691 0.1294 0.1259 0.1032 0.1472 0.1588 0.1434 0.2306 0.1982 0.3639 0.4807 0.3858 0.5810 0.3762 0.4004 0.3866 1.2132 0.7193 0.3468 1.0897 0.7180 1.7855 3.9341 0.9953 2.1115 1.2601 0.9769 1.3746 2.4943 1.3087 1.2645 1.0408 1.2236 0.8510 1.0102 1.0523 1.2650 1.1198 1.2016 1.1497 2.9107 1.1469 1.0662 1.1671 1.2932 1.6137 2.3485 1.2811 1.3119 1.3550 1.2931 1.4392 1.3403 1.3589 2.0168 5.6065 5.4423 5.4665 5.7557 5.8670 6.1351 5.8899 6.1701 6.3067 6.3192 6.6324 6.6502 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