Gaussian 09 GINC-KIMIK2124 CBGUSER 000036233 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.0916999999999 0 1 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4031.inp" -scrdir="/scratch/" chk=000036233.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036233 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 16 17 17 18 18 18 20 20 20 21 21 21 19 20 12 13 14 12 13 14 15 15 19 15 17 18 16 16 16 17 22 23 19 24 25 21 26 27 28 29 30 1.3675 1.4312 1.2403 1.239 1.2404 1.2384 1.2399 1.2387 1.2368 1.2368 1.2235 1.3973 1.4646 1.466 1.5275 1.5294 1.5315 1.5403 1.1011 1.1002 1.5083 1.0965 1.0956 1.5138 1.0957 1.0958 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 15 15 17 2 2 5 3 3 6 4 4 7 8 8 9 12 12 12 13 13 14 11 11 11 16 16 22 11 11 11 19 19 24 1 1 10 1 1 1 21 21 26 20 20 20 28 28 29 1 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 17 18 18 5 16 16 6 16 16 7 16 16 9 11 11 13 14 17 14 17 17 16 22 23 22 23 23 19 24 25 24 25 25 10 18 18 21 26 27 26 27 27 28 29 30 29 30 30 115.5251 115.8845 115.8012 110.9077 124.3898 117.8607 117.7227 124.522 118.1749 117.2083 124.4839 117.8476 117.6486 125.7625 117.1343 117.0613 110.545 104.845 113.1734 108.518 108.5759 111.0739 113.746 110.1422 110.4682 109.7926 109.1809 102.9654 108.9661 112.3491 111.8386 110.6391 105.2547 107.5649 125.6636 108.5804 125.7559 109.0078 109.4641 109.4583 109.7478 109.7485 109.3999 110.6033 110.6035 110.9639 106.8672 108.8448 108.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 12 12 12 13 13 13 14 14 14 11 11 24 24 25 25 1 1 1 26 26 26 27 27 27 1 1 1 1 1 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 20 20 20 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 10 18 21 26 27 8 9 8 9 16 22 23 16 22 23 19 24 25 19 24 25 13 14 17 13 14 17 12 14 17 12 14 17 12 13 17 12 13 17 11 22 23 11 22 23 11 22 23 1 10 1 10 1 10 28 29 30 28 29 30 28 29 30 0.0092 179.9386 179.9972 -59.9517 59.9488 132.4633 -45.3196 -0.0039 -177.7867 107.1728 -16.5649 -129.643 -118.1384 118.1239 5.0458 -74.3295 48.6458 169.7293 150.941 -86.0837 34.9997 152.0298 -91.2122 29.992 -26.1681 90.5899 -148.206 -34.6952 -149.1564 90.0057 148.6827 34.2215 -86.6164 122.5721 -119.2856 -0.0039 -58.9785 59.1637 178.4455 60.0022 -176.0706 -63.8822 -63.1303 60.7969 172.9852 177.6226 -58.4501 53.7382 179.4475 -0.6232 55.4541 -124.6166 -60.4574 119.472 -59.0981 59.0983 179.9995 -178.9739 -60.7775 60.1237 60.771 178.9674 -60.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8942 LenP2D= 28811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00195 0.00335 0.00417 0.00538 0.00650 0.00749 0.00913 0.01220 0.01413 0.02107 0.02746 0.03606 0.04456 0.04677 0.05262 0.05312 0.05381 0.05518 0.05537 0.05725 0.05848 0.05998 0.06139 0.06718 0.06856 0.09251 0.09762 0.10325 0.11242 0.11521 0.13076 0.13329 0.13594 0.14061 0.15831 0.15969 0.15988 0.16144 0.17191 0.18167 0.20480 0.21857 0.22291 0.23357 0.24308 0.24479 0.24800 0.25312 0.26335 0.26381 0.26939 0.27710 0.28014 0.28556 0.30442 0.30982 0.31531 0.32676 0.33136 0.33605 0.33819 0.34054 0.34156 0.34170 0.34238 0.34260 0.34391 0.34576 0.35285 0.37991 0.41302 0.44169 0.47820 0.49245 0.55339 0.65864 0.74084 0.83121 0.85280 0.86239 0.87471 0.89122 0.93268 RFO step: Lambda=-7.92104082D-08. 1 2 3 0.00160668 0.00000216 0.00000000 0.00000191 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.59617 2.84754 2.42748 2.40456 2.41716 2.39232 2.41713 2.40289 2.42582 2.42507 2.36553 2.71743 2.73870 2.76614 2.96452 2.95316 3.00226 2.93941 2.08828 2.08791 2.90477 2.08064 2.08661 2.87782 2.08721 2.08636 2.08423 2.08462 2.08818 2.03209 2.05445 2.03438 2.19287 2.22387 1.99443 2.06313 2.22353 2.03855 2.02106 2.22916 1.98915 2.06467 2.21295 2.02006 2.05001 1.89467 1.84332 1.98983 1.84413 2.02049 1.85668 2.05799 1.88574 1.90949 1.85643 1.85180 1.89719 1.96052 1.92312 1.88233 1.90590 1.88952 1.90124 2.18772 1.92659 2.16822 1.86272 1.88058 1.87594 1.97301 1.97158 1.89525 1.93748 1.93988 1.91022 1.89529 1.89005 1.88961 0.00106 3.10522 3.13723 -1.02201 1.01752 -3.09428 0.06570 0.10256 -3.02064 1.79976 -0.30384 -2.36652 -1.40265 2.77693 0.71425 -1.46451 0.66466 2.73790 1.73728 -2.41674 -0.34350 2.77667 -1.53566 0.49635 -0.42399 1.54686 -2.70432 -1.68682 2.62605 0.57666 1.44479 -0.52554 -2.57493 3.06270 -1.21456 0.94214 -0.05878 1.94714 -2.17934 1.13171 -3.03275 -1.01461 -1.08488 1.03385 3.05199 -3.12725 -1.00853 1.00962 2.67665 -0.50187 0.53772 -2.64080 -1.52997 1.57469 -1.05223 1.05928 -3.13759 -3.11658 -1.00507 1.08124 1.00563 3.11714 -1.07973 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00007 -0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00005 -0.00002 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00009 -0.00004 0.00005 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00019 -0.00017 0.00010 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00007 -0.00007 0.00037 -0.00030 0.00004 -0.00014 0.00010 -0.00004 -0.00005 0.00009 0.00010 0.00000 0.00005 -0.00025 0.00016 -0.00011 0.00008 -0.00025 0.00016 -0.00001 0.00006 -0.00006 -0.00013 0.00003 -0.00003 0.00004 0.00004 0.00006 0.00000 0.00016 -0.00016 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00015 0.00021 -0.00041 -0.00040 -0.00040 0.00076 0.00088 0.00007 0.00020 0.00104 0.00119 0.00131 0.00179 0.00194 0.00206 0.00009 0.00006 0.00013 -0.00066 -0.00068 -0.00061 -0.00016 -0.00040 -0.00051 -0.00012 -0.00037 -0.00048 -0.00439 -0.00431 -0.00409 -0.00435 -0.00427 -0.00405 0.00203 0.00203 0.00202 0.00207 0.00207 0.00207 0.00046 0.00019 0.00014 0.00012 -0.00016 -0.00020 0.00042 0.00014 0.00010 -0.00102 -0.00096 -0.00099 -0.00093 -0.00111 -0.00105 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 0.00002 -0.00005 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 -0.00015 0.00010 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00001 -0.00002 0.00002 0.00018 -0.00008 0.00005 0.00002 -0.00004 -0.00002 -0.00005 0.00004 0.00005 -0.00006 0.00009 -0.00006 0.00002 -0.00004 0.00001 -0.00008 0.00007 0.00000 0.00005 -0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00119 0.00124 0.00123 -0.00032 -0.00036 0.00013 0.00009 -0.00015 -0.00018 -0.00022 -0.00064 -0.00067 -0.00071 -0.00033 -0.00041 -0.00044 0.00016 0.00007 0.00004 0.00018 0.00016 0.00004 0.00022 0.00019 0.00007 0.00052 0.00057 0.00056 0.00051 0.00056 0.00055 -0.00016 -0.00026 -0.00009 -0.00009 -0.00020 -0.00002 -0.00017 -0.00012 -0.00011 -0.00019 -0.00014 -0.00013 -0.00025 -0.00020 -0.00019 0.00036 0.00034 0.00044 0.00043 0.00051 0.00050 0.00006 0.00007 0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00005 0.00002 -0.00003 0.00000 0.00009 -0.00002 0.00004 -0.00004 0.00005 0.00002 -0.00004 -0.00003 0.00019 -0.00032 0.00020 -0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00011 0.00039 -0.00028 0.00005 -0.00016 0.00011 -0.00006 -0.00004 0.00010 0.00001 -0.00002 0.00004 -0.00024 0.00034 -0.00019 0.00013 -0.00022 0.00012 -0.00003 0.00001 -0.00002 -0.00008 -0.00003 0.00005 -0.00003 0.00007 0.00002 0.00001 0.00008 -0.00009 0.00000 0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00016 0.00078 0.00083 0.00083 0.00044 0.00052 0.00020 0.00028 0.00088 0.00101 0.00109 0.00114 0.00127 0.00135 -0.00024 -0.00035 -0.00031 -0.00050 -0.00061 -0.00057 0.00003 -0.00025 -0.00047 0.00009 -0.00018 -0.00041 -0.00387 -0.00374 -0.00353 -0.00384 -0.00371 -0.00350 0.00187 0.00177 0.00193 0.00198 0.00188 0.00204 0.00029 0.00006 0.00003 -0.00007 -0.00030 -0.00033 0.00016 -0.00006 -0.00009 -0.00066 -0.00062 -0.00055 -0.00051 -0.00060 -0.00056 -0.00001 -0.00002 -0.00003 -0.00008 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 2.59611 2.84752 2.42744 2.40458 2.41713 2.39232 2.41723 2.40287 2.42586 2.42503 2.36558 2.71746 2.73866 2.76611 2.96470 2.95284 3.00247 2.93937 2.08831 2.08791 2.90475 2.08063 2.08662 2.87783 2.08721 2.08637 2.08423 2.08462 2.08818 2.03212 2.05445 2.03434 2.19292 2.22389 1.99441 2.06312 2.22342 2.03894 2.02078 2.22921 1.98899 2.06478 2.21289 2.02002 2.05011 1.89468 1.84330 1.98986 1.84389 2.02083 1.85649 2.05812 1.88551 1.90961 1.85640 1.85181 1.89717 1.96045 1.92309 1.88239 1.90587 1.88959 1.90126 2.18773 1.92667 2.16813 1.86271 1.88063 1.87589 1.97303 1.97156 1.89525 1.93749 1.93987 1.91022 1.89528 1.89005 1.88961 0.00118 3.10538 3.13801 -1.02118 1.01836 -3.09384 0.06622 0.10277 -3.02036 1.80064 -0.30284 -2.36543 -1.40151 2.77820 0.71560 -1.46475 0.66431 2.73759 1.73678 -2.41735 -0.34406 2.77670 -1.53591 0.49588 -0.42390 1.54668 -2.70473 -1.69069 2.62231 0.57313 1.44095 -0.52925 -2.57842 3.06457 -1.21279 0.94407 -0.05680 1.94902 -2.17730 1.13200 -3.03268 -1.01458 -1.08495 1.03356 3.05167 -3.12709 -1.00859 1.00952 2.67599 -0.50249 0.53718 -2.64131 -1.53057 1.57413 -1.05224 1.05926 -3.13761 -3.11667 -1.00517 1.08115 1.00554 3.11704 -1.07983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.008487 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639492e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 16 17 17 18 18 18 20 20 20 21 21 21 19 20 12 13 14 12 13 14 15 15 19 15 17 18 16 16 16 17 22 23 19 24 25 21 26 27 28 29 30 1.3738 1.5069 1.2846 1.2724 1.2791 1.266 1.2791 1.2716 1.2837 1.2833 1.2518 1.438 1.4493 1.4638 1.5688 1.5627 1.5887 1.5555 1.1051 1.1049 1.5371 1.101 1.1042 1.5229 1.1045 1.1041 1.1029 1.1031 1.105 -DE/DX = 0.0|-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|-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 19 15 15 17 2 2 5 3 3 6 4 4 7 8 8 9 12 12 12 13 13 14 11 11 11 16 16 22 11 11 11 19 19 24 1 1 10 1 1 1 21 21 26 20 20 20 28 28 29 1 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 17 18 18 5 16 16 6 16 16 7 16 16 9 11 11 13 14 17 14 17 17 16 22 23 22 23 23 19 24 25 24 25 25 10 18 18 21 26 27 26 27 27 28 29 30 29 30 30 116.43 117.7116 116.5613 125.6419 127.4181 114.2722 118.2085 127.3987 116.8003 115.7981 127.7216 113.9698 118.2969 126.7926 115.7409 117.4569 108.5565 105.6146 114.0087 105.6606 115.7655 106.3801 117.914 108.0447 109.4055 106.3655 106.1005 108.701 112.3298 110.1865 107.8498 109.2 108.2617 108.9328 125.3474 110.3854 124.2301 106.7259 107.7493 107.4835 113.045 112.9631 108.5901 111.0095 111.147 109.4476 108.5919 108.2918 108.2669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 19 19 19 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 12 12 12 13 13 13 14 14 14 11 11 24 24 25 25 1 1 1 26 26 26 27 27 1 1 1 1 1 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 19 19 20 20 20 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 10 18 21 26 27 8 9 8 9 16 22 23 16 22 23 19 24 25 19 24 25 13 14 17 13 14 17 12 14 17 12 14 17 12 13 17 12 13 17 11 22 23 11 22 23 11 22 23 1 10 1 10 1 10 28 29 30 28 29 30 28 29 0.0608 177.9159 179.7502 -58.557 58.2999 -177.2891 3.7644 5.8765 -173.07 103.1186 -17.4089 -135.5917 -80.366 159.1065 40.9237 -83.91 38.0823 156.8703 99.5388 -138.4689 -19.6808 159.0917 -87.9866 28.4387 -24.293 88.6287 -154.946 -96.6475 150.4613 33.04 82.7802 -30.1111 -147.5324 175.4798 -69.5893 53.9804 -3.3678 111.563 -124.8672 64.8421 -173.7637 -58.1326 -62.1588 59.2354 174.8664 -179.1785 -57.7843 57.8468 153.3607 -28.7553 30.8093 -151.3067 -87.6609 90.2231 -60.2882 60.6923 -179.7705 -178.567 -57.5865 61.9507 57.6184 178.5988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0916999999999 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.453713 0.000000 6.035275 3.833375 0.000000 7.033408 3.747880 4.562263 0.000000 5.922345 2.192506 2.638063 4.246323 0.000000 7.333909 4.671302 2.193984 3.418606 3.778492 0.000000 7.728098 3.662818 3.860470 2.193801 3.037401 3.003352 0.000000 3.927932 5.342868 4.535125 5.968966 6.029585 5.151790 6.901056 0.000000 5.428384 5.024641 2.928605 4.894330 5.015236 3.130545 5.451503 2.201644 0.000000 2.306011 4.170737 4.241710 6.644092 4.789672 5.891397 6.897830 3.043817 3.955768 0.000000 3.613175 3.156688 3.134773 4.147280 3.961680 3.837470 4.875793 2.249097 2.248257 2.728271 0.000000 5.174808 1.240278 2.773923 3.374591 1.238420 3.589654 2.820012 5.262263 4.450675 4.344524 3.057102 0.000000 6.294943 3.607868 1.239000 3.406529 2.721364 1.239862 2.897303 4.618475 2.872032 4.832541 2.998674 2.512330 0.000000 6.806610 3.116077 3.576220 1.240398 3.107507 2.710497 1.238691 5.855179 4.580431 6.115953 3.854095 2.424339 2.484393 0.000000 4.249325 4.512759 3.392903 4.959889 4.972569 3.942326 5.724578 1.236771 1.236809 3.048604 1.397314 4.235502 3.385684 4.727739 0.000000 5.571126 2.375333 2.379796 2.378832 2.372106 2.368579 2.374973 4.597510 3.419244 4.633631 2.516806 1.527488 1.529356 1.531501 3.446296 0.000000 4.699004 2.807053 3.179819 2.686438 3.631578 3.138447 3.674119 3.416091 2.768581 4.084245 1.464568 2.560758 2.492453 2.532682 2.425747 1.540306 0.000000 2.336570 3.201989 4.400183 4.870739 4.626578 5.235402 5.777769 2.608665 3.551067 2.434876 1.465969 3.635510 4.331444 4.729729 2.425841 3.533534 2.413795 0.000000 1.367475 3.782495 4.720600 6.180796 4.945105 6.062366 6.746820 2.941653 4.154110 1.223455 2.421054 4.231616 5.028850 5.839977 3.037108 4.480962 3.669215 1.508350 0.000000 1.431186 5.456014 6.818263 8.341823 6.691509 8.368829 8.838203 4.852747 6.390525 2.713842 4.786375 6.142598 7.278292 8.005978 5.272218 6.700347 5.972280 3.671552 2.367476 0.000000 2.398190 6.403416 8.227740 9.280208 7.870741 9.683863 9.913979 6.039167 7.722255 4.203425 6.007202 7.260149 8.600678 9.058478 6.549027 7.868054 7.071087 4.717124 3.663535 1.513842 0.000000 5.478401 3.860923 3.594963 2.611086 4.486308 2.939733 3.928378 3.437482 2.530957 4.838121 2.113740 3.502774 2.733304 2.763451 2.485674 2.175650 1.101065 3.143350 4.450760 6.773801 7.858261 0.000000 4.570015 2.652333 4.163323 2.538437 4.046473 4.058801 3.902465 3.973088 3.759191 4.499914 2.117126 2.833946 3.446534 2.716593 3.216247 2.167130 1.100172 2.398777 3.810600 5.932244 6.842125 1.722292 0.000000 2.579961 4.123725 5.259112 5.228642 5.646317 5.825237 6.462567 2.471225 3.845127 3.163400 2.138668 4.590811 5.078397 5.322463 2.670356 4.281122 2.915056 1.096521 2.154864 3.946655 4.782081 3.342813 2.730561 0.000000 2.535671 2.491589 4.704161 4.541341 4.309892 5.478477 5.423401 3.685295 4.366447 3.073010 2.131747 3.237972 4.523462 4.423559 3.360576 3.419641 2.523534 1.095604 2.084484 3.884135 4.743124 3.415694 2.126634 1.768562 0.000000 2.072195 5.176462 6.548595 8.387360 6.201815 8.275904 8.614803 5.353217 6.592201 2.687800 4.971465 5.826890 7.116954 7.908706 5.571784 6.589448 6.106148 4.019810 2.646548 1.095723 2.147847 7.006211 6.128071 4.543239 4.105207 0.000000 2.072165 6.145952 6.929417 8.817977 7.187204 8.507262 9.327673 4.569191 6.235387 2.687804 4.967104 6.679202 7.474159 8.471224 5.161762 7.085525 6.294394 4.020407 2.646462 1.095779 2.147898 6.990971 6.395487 4.198164 4.488734 1.788566 0.000000 2.655530 6.888762 8.657634 9.425565 8.473595 9.948011 10.280356 5.919090 7.791379 4.630420 6.154322 7.746539 8.939477 9.333302 6.580131 8.181141 7.206864 4.809160 3.950393 2.158163 1.095087 7.881905 6.925203 4.621255 4.922985 3.062420 2.496468 0.000000 2.655484 6.054657 8.360958 9.030713 7.669787 9.754120 9.649113 6.533417 8.075013 4.630348 6.157713 7.037410 8.647960 8.834466 6.901114 7.762627 7.045721 4.808601 3.950379 2.158077 1.094969 7.895135 6.683111 4.931727 4.581887 2.496414 3.062372 1.758980 0.000000 3.355611 7.256643 8.928061 10.276265 8.578149 10.513174 10.796202 6.841293 8.518889 4.832075 6.908929 8.076665 9.405231 9.989894 7.382406 8.756362 8.030845 5.692049 4.506710 2.161522 1.093559 8.832338 7.860077 5.801419 5.752388 2.496845 2.496933 1.780088 1.779980 0.000000 0.5412651 0.1944773 0.1717050 -18.85610 -18.83167 -18.82989 -18.82942 -18.78781 -14.28806 -14.28544 -14.27391 -14.27328 -14.12412 -10.11624 -10.05572 -10.03173 -9.99128 -9.96789 -9.90358 -1.23307 -1.21736 -1.20714 -1.20483 -1.05981 -1.05665 -1.05590 -1.04239 -1.03110 -0.97877 -0.96362 -0.89456 -0.76321 -0.75424 -0.72405 -0.71719 -0.71642 -0.63267 -0.59233 -0.57720 -0.56957 -0.56493 -0.55781 -0.54611 -0.53580 -0.53164 -0.52878 -0.52298 -0.51205 -0.50713 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85934 0.94779 0.87697 1.03034 1.22515 1.20124 0.16589 0.41357 0.38535 1.13268 0.85882 0.98876 0.92833 0.97139 1.13752 1.21014 0.25446 0.32657 0.35641 1.13275 0.85872 0.99740 0.93334 1.11294 1.22370 0.95907 0.31245 0.36722 0.20322 1.13270 0.85881 0.99220 0.92906 1.30741 1.09405 0.91049 0.40271 0.34806 0.16362 1.13275 0.85873 0.99838 0.92963 1.13838 1.24154 0.91704 0.33567 0.36633 0.16906 1.13272 0.85877 0.99307 0.93018 0.96059 1.06652 1.27887 0.23003 0.28983 0.39855 1.13273 0.85874 0.99577 0.92549 1.05260 1.00702 1.24388 0.25665 0.29763 0.34098 1.13266 0.85885 0.98794 0.91154 0.98290 1.26713 1.08234 0.21576 0.36024 0.35399 1.13266 0.85886 0.98669 0.91742 1.03043 1.24314 1.05918 0.24877 0.34904 0.33630 1.13251 0.85915 0.97846 0.84777 1.26773 1.04589 1.07601 0.42184 0.35199 0.21124 1.15935 0.83076 0.84007 0.71608 0.95286 0.87162 1.20104 0.07331 0.00288 0.34850 1.15955 0.83056 0.89898 0.57367 0.98700 0.99673 0.97742 0.18714 0.21041 0.07867 1.15955 0.83056 0.90175 0.55009 0.98149 0.99683 0.98021 0.13918 0.21836 0.12125 1.15956 0.83055 0.90124 0.55787 0.99144 0.99435 0.97310 0.16249 0.25640 0.06394 1.15954 0.83068 0.91447 0.46581 0.98918 0.96067 1.01732 0.08153 0.20793 0.25013 1.17455 0.81353 0.77232 0.45664 0.84132 0.78904 0.84583 -0.01850 -0.01980 0.01235 1.17421 0.81418 0.73179 0.67022 0.82011 0.97303 0.88516 0.05080 0.27915 0.10261 1.17419 0.81408 0.73337 0.69390 0.82162 0.94398 0.92902 0.07725 0.18286 0.16810 1.17453 0.81399 0.80689 0.17801 0.83951 0.75898 0.88189 0.05585 0.14260 0.07034 1.17432 0.81425 0.74964 0.57759 0.78404 0.97725 0.86151 0.03384 0.16533 0.09323 1.17418 0.81434 0.72652 0.67472 0.89688 0.92332 0.91930 0.15878 0.19938 0.19400 0.50097 0.17126 0.50323 0.18557 0.50509 0.19569 0.50532 0.20458 0.51715 0.25220 0.51692 0.24846 0.51234 0.25718 0.51248 0.25824 0.51101 0.26684 -4.0624 2.9452 4.4576 6.7117 -115.5768 -133.8639 -124.2897 -6.5172 1.1915 -3.3739 9.0000 -9.2871 0.2871 -6.5172 1.1915 -3.3739 -126.9669 20.5132 1.5016 6.4023 22.5975 -21.3318 2.6032 -7.9234 2.9588 0.9949 -5200.3654 -1620.5814 -778.2077 -102.1922 52.4558 39.7343 11.6991 -28.5662 -12.1136 -1218.4777 -1118.6388 -375.5079 -41.4012 30.4056 4.0343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0916999999999 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300473 0.000000 5.037744 4.288708 0.000000 7.414178 4.278794 3.927251 0.000000 5.029016 2.286710 3.504912 4.380607 0.000000 6.662293 4.392101 2.287403 3.062659 2.976490 0.000000 7.119833 3.120765 4.609568 2.289798 3.100480 3.297755 0.000000 3.739636 5.395034 3.686420 6.070207 5.974239 5.845636 6.981426 0.000000 5.454702 5.325353 2.929419 4.318990 5.714477 4.646358 5.821120 2.295199 0.000000 2.333292 3.129501 3.057512 5.709909 2.990126 4.419736 5.362106 3.701936 4.544653 0.000000 3.636385 3.280029 2.933305 4.218312 4.222903 4.482896 4.811198 2.306318 2.327322 2.876293 0.000000 4.594958 1.284568 3.292371 3.684239 1.265963 3.156705 2.643977 5.234943 4.905150 2.797246 3.222253 0.000000 5.548624 3.679251 1.272440 2.967422 2.743359 1.279092 3.403770 4.607807 3.570751 3.419845 3.228660 2.542348 0.000000 6.639381 3.155843 3.637882 1.279105 3.199526 2.666856 1.271556 5.947222 4.602597 4.864136 3.880710 2.515302 2.511300 0.000000 4.202537 4.670794 2.925149 4.804101 5.261562 4.878851 5.856203 1.283686 1.283291 3.585082 1.438005 4.420861 3.644983 4.762158 0.000000 5.147360 2.401639 2.419595 2.410665 2.437443 2.412073 2.460931 4.589601 3.664352 3.326770 2.574972 1.568755 1.562746 1.588728 3.522040 0.000000 4.773504 2.813396 2.914722 2.833558 3.738412 3.718296 3.508366 3.615655 2.708653 3.557208 1.449258 2.620331 2.641010 2.517408 2.471123 1.555467 0.000000 2.391950 3.113102 3.916613 5.394271 4.385966 5.451521 5.495078 2.657456 3.629904 2.468708 1.463780 3.450175 4.224148 4.816939 2.468393 3.455496 2.591399 0.000000 1.373837 3.275370 3.771703 6.073972 3.903453 5.334331 5.861769 3.153841 4.413971 1.251785 2.493028 3.374044 4.198526 5.311276 3.244766 3.791235 3.511314 1.537139 0.000000 1.506852 5.125844 5.652418 8.398033 5.356713 7.160864 7.902196 4.851217 6.577933 2.788139 4.904197 5.267695 6.192286 7.528895 5.383767 6.024686 5.950781 3.799876 2.449675 0.000000 2.431171 6.351498 7.086042 9.762967 6.804316 8.669466 9.268889 5.725508 7.690993 4.270424 6.049944 6.659736 7.668826 8.912330 6.447556 7.424313 7.191547 4.803376 3.710171 1.522879 0.000000 5.663883 3.852662 3.053228 2.444694 4.550248 3.794130 3.839394 3.767042 2.190438 4.439918 2.076944 3.531902 2.839224 2.661391 2.494971 2.146927 1.105068 3.442106 4.420321 6.853632 8.081392 0.000000 5.027503 2.532487 3.971718 3.059080 4.043458 4.486202 3.378580 4.324370 3.595704 4.112465 2.094070 2.797316 3.541350 2.657755 3.282934 2.143229 1.104873 2.784427 3.891101 6.279740 7.421574 1.795793 0.000000 2.468459 4.143471 4.685479 6.223576 5.476034 6.411804 6.506411 2.386076 3.827848 3.289051 2.113577 4.549592 5.152886 5.775187 2.610296 4.459742 3.391736 1.101027 2.165230 3.957750 4.670387 4.052933 3.529007 0.000000 2.867980 2.497097 4.553233 5.311594 4.265864 5.705821 5.101703 3.704341 4.370816 2.978792 2.086323 3.216685 4.572618 4.621193 3.350334 3.474837 2.676931 1.104188 2.155399 4.226452 5.157194 3.645548 2.435857 1.794550 0.000000 2.122565 4.691660 5.728030 8.247308 4.771157 6.915890 7.466570 5.541974 7.009683 2.731110 5.173738 4.843133 6.069468 7.258434 5.865989 5.843491 6.001569 4.104548 2.701337 1.104506 2.203626 6.981862 6.259900 4.494572 4.317781 0.000000 2.118764 5.548122 5.228373 8.386057 5.411949 6.851844 8.057109 4.624151 6.328342 2.724888 4.972670 5.441048 5.923874 7.587018 5.219727 6.035471 6.046198 4.121627 2.695110 1.104055 2.202273 6.849489 6.554335 4.303878 4.751939 1.793424 0.000000 2.683563 6.915353 7.247220 10.034490 7.447805 9.036919 9.776056 5.374266 7.507523 4.684976 6.088979 7.199977 7.963996 9.294696 6.271215 7.769372 7.361709 4.895743 3.985133 2.177149 1.102928 8.156981 7.641479 4.539737 5.394300 3.116244 2.547623 0.000000 2.689095 6.253467 7.618678 9.922809 7.000131 9.089278 9.299716 6.183506 8.092761 4.691903 6.257440 6.763659 8.076476 9.032613 6.821060 7.625124 7.328746 4.884528 3.992519 2.179032 1.103134 8.271923 7.394298 4.723350 5.019635 2.551097 3.116572 1.791416 0.000000 3.402739 7.098118 7.713519 10.551920 7.300838 9.213606 9.957983 6.624585 8.564923 4.918584 6.983150 7.324757 8.300442 9.656950 7.353968 8.171759 8.082076 5.794434 4.573004 2.158885 1.105017 8.978589 8.353001 5.730423 6.146250 2.553383 2.551387 1.789564 1.789450 0.000000 0.4855428 0.2253665 0.1871979 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= 219 219 219 219 220 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 9053 LenP2D= 29200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1257.08580363967 -1256.63988797143 0.445915668238 -1246.47837512594 10.161512845490 -1255.87518140242 -9.396806276481 -1252.28007696527 3.595104437157 -1257.98429293217 -5.704215966902 -1257.69450620244 0.289786729731 -1257.97631693917 -0.281810736733 -1258.12762106599 -0.151304126817 -1258.14297203949 -0.015350973499 -1258.15019237542 -0.007220335939 -1258.15205678072 -0.001864405298 -1258.15252294468 -0.000466163957 -1258.15255430683 -0.000031362146 -1258.15256203193 -0.000007725103 -1258.15256819352 -0.000006161590 -1258.15262396103 -0.000055767515 -1258.15257793871 0.000046022328 -1258.15262738244 -0.000049443730 -1258.15263196933 -0.000004586891 -1258.15263338353 -0.000001414202 -1258.15263340170 -0.000000018173 -1258.15263350598 -0.000000104283 -1258.15263351020 -0.000000004216 -1258.15263351412 -0.000000003924 -1258.15263351456 -0.000000000435 -1258.15263351468 -0.000000000120 -1258.15263351465 0.000000000028 -1258.15263351461 0.000000000036 -1258.15263351 29 1.255002970568e+03 -6.789552292001e+03 2.357856207689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956805. IVT= 177754 IEndB= 177754 NGot= 4160749568 MDV= 3819797144 LenX= 3819797144 LenY= 3819744719 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59827646e+00 1.15873254e+00 1.75374680e+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 28 29 30 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010511826 0.003181693 0.021546688 -0.038575102 0.023181329 0.041793171 -0.031660091 0.004634129 -0.034626538 -0.009614035 -0.012333573 0.054617584 0.024496283 0.008012302 -0.042192508 0.042379803 -0.022830688 0.026867405 0.031225360 0.023447758 -0.037721223 -0.059168157 -0.023326690 0.011439679 0.054029569 -0.024883888 -0.021134444 0.001173120 -0.008875202 -0.031675513 0.006985292 0.050159436 0.022032321 0.004949518 -0.017329515 -0.010966882 -0.002916874 0.007126502 -0.007835835 -0.005995246 -0.008538350 -0.007357965 0.000417664 0.009393954 0.007499844 -0.010810953 -0.009731217 0.013633090 0.012414386 -0.005122714 0.005023524 -0.011962410 -0.000771091 -0.007343376 -0.001213535 -0.000228440 0.020863740 -0.028890667 0.006534274 -0.016870440 0.002499130 0.001937239 0.009249700 0.008194277 -0.003484790 -0.005014869 -0.000966720 0.004976289 -0.003521732 -0.003659598 -0.004262667 0.003877821 0.008793714 0.001829742 -0.000108569 0.003294223 -0.000026810 -0.007095831 0.001120429 -0.005717624 -0.005134237 -0.003525044 -0.003866494 0.003934775 0.000761917 0.006588422 0.000658286 -0.004288080 0.000326683 -0.004437662 0.059168157 0.019555790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.19622249000 -1258.19625860753 -0.000036117534 -1258.19624498221 0.000013625319 -1258.19625885157 -0.000013869357 -1258.19625924231 -0.000000390733 -1258.19625937431 -0.000000132008 -1258.19625939056 -0.000000016244 -1258.19625939209 -0.000000001528 -1258.19625939217 -0.000000000087 -1258.19625939222 -0.000000000043 -1258.19625939224 -0.000000000022 -1258.19625939 11 1.253341196779e+03 -6.806112506188e+03 2.367857444971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956805. IVT= 177754 IEndB= 177754 NGot= 4160749568 MDV= 3819797144 LenX= 3819797144 LenY= 3819744719 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.871033 -18.869247 -18.865941 -18.862164 -18.859884 -18.856651 -18.838297 -18.827458 -18.827443 -18.794732 -14.275146 -14.272254 -14.265810 -14.261277 -14.123102 -10.109305 -10.062881 -10.023912 -9.996965 -9.979456 -9.912550 -1.189844 -1.173021 -1.167294 -1.155321 -1.042663 -1.032473 -1.026814 -1.019878 -0.994525 -0.966103 -0.939441 -0.861659 -0.754544 -0.735263 -0.718070 -0.695641 -0.694837 -0.624938 -0.592665 -0.563486 -0.560279 -0.556814 -0.545731 -0.535612 -0.529661 -0.511823 -0.510695 -0.506341 -0.500163 -0.498188 -0.496571 -0.490620 -0.477352 -0.467559 -0.461973 -0.456208 -0.440083 -0.436849 -0.418367 -0.383417 -0.378926 -0.368736 -0.339456 -0.335321 -0.335274 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0.907606 0.922929 0.929194 0.936432 0.957322 0.990964 1.015151 1.049220 1.053490 1.058149 1.069177 1.070615 1.094177 1.112768 1.141051 1.152879 1.179463 1.224670 1.239023 1.250077 1.291741 1.392700 1.430508 1.553874 1.578875 1.628920 1.643387 1.649224 1.692628 1.698114 1.726313 1.780130 1.816053 22.338187 22.377362 22.466578 22.515156 22.578294 22.600173 31.174024 31.201920 31.228472 31.248885 31.417237 41.387129 41.402351 41.432289 41.441498 41.473372 41.485460 41.493645 41.517186 41.534915 41.560840 29.116103 29.115928 29.115744 29.116006 29.115631 29.116068 29.115455 29.115757 29.116728 29.116692 22.047377 22.047412 22.047241 22.049434 22.046880 15.957209 15.956937 15.956231 15.955740 15.959701 15.956448 2.441506 2.580001 2.571664 2.463684 2.492609 2.830806 2.818282 2.837128 2.788760 2.780243 2.097147 1.921003 1.646635 1.910729 1.649244 2.392962 2.381686 1.859959 1.981919 2.609651 2.281196 2.094392 1.801996 2.320860 1.767253 1.880928 2.064532 2.086693 2.037952 2.475724 2.411622 2.517304 1.782556 1.822865 1.753479 1.965014 1.411939 1.733049 1.782122 1.559992 1.541184 1.248746 1.498321 2.149652 2.429192 2.081264 2.527740 2.487788 2.442156 2.449060 2.565219 2.430856 2.548069 2.537334 2.467681 2.336999 2.238578 2.586833 2.356118 2.855712 2.847108 2.877383 2.868637 2.318832 3.042779 3.462380 3.168694 3.325344 2.269267 1.968322 2.050106 2.160414 1.823849 2.263716 1.495536 2.526971 2.895595 2.779502 2.183284 2.865243 1.790958 1.501199 1.204633 1.564562 2.390273 1.292098 2.026480 1.592829 2.846482 2.841444 2.858779 3.140982 1.810027 1.472622 1.441607 1.695146 2.039126 2.180788 2.610721 1.658731 2.241950 2.109148 2.757704 1.935051 2.321496 2.555763 2.268896 2.253604 2.367157 2.274170 2.542436 2.694950 2.271341 2.186748 2.257167 2.447406 2.324666 2.213932 2.287166 2.502772 2.288873 2.505322 2.320522 2.248253 2.413386 2.389298 2.290738 2.342754 2.272945 2.407894 2.445090 2.487529 2.383626 2.398950 2.547164 2.449082 2.411962 2.456898 2.469361 2.565900 2.514525 2.434487 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-0.538364 0.277413 -0.230993 -0.681422 0.327773 0.311198 0.299225 0.290096 0.230650 0.234619 0.230487 0.229276 0.222154 0.00000 -18.85665 -18.83830 -18.82746 -18.82744 -18.79473 -14.27515 -14.27225 -14.26581 -14.26128 -14.12310 -10.10931 -10.06288 -10.02391 -9.99697 -9.97946 -9.91255 -1.18984 -1.17302 -1.16729 -1.15532 -1.04266 -1.03247 -1.02681 -1.01988 -0.99453 -0.96610 -0.93944 -0.86166 -0.75454 -0.73526 -0.71807 -0.69564 -0.69484 -0.62494 -0.59266 -0.56349 -0.56028 -0.55681 -0.54573 -0.53561 -0.52966 -0.51182 -0.51069 -0.50634 -0.50016 -0.49819 -0.49657 -0.49062 -0.47735 -0.46756 -0.46197 -0.45621 -0.44008 -0.43685 -0.41837 -0.38342 -0.37893 -0.36874 -0.33946 -0.33532 -0.33527 -0.32997 -0.32406 -0.32052 -0.31453 -0.30891 -0.30099 -0.30019 -0.29761 -0.29391 -0.28939 -0.28672 -0.28098 -0.26722 -0.25948 -0.18884 -0.18631 -0.17769 -0.13276 -0.07945 -0.04015 -0.02325 -0.02190 -0.00996 0.02002 0.04745 0.05749 0.06708 0.07137 0.08013 0.08947 0.09124 0.10289 0.11211 0.11369 0.12485 0.13135 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.87103 -18.86925 -18.86594 -18.86216 -18.85988 -18.85665 -18.83830 -18.82746 -18.82744 -18.79473 -14.27515 -14.27225 -14.26581 -14.26128 -14.12310 -10.10931 -10.06288 -10.02391 -9.99697 -9.97946 -9.91255 -1.18984 -1.17302 -1.16729 -1.15532 -1.04266 -1.03247 -1.02681 -1.01988 -0.99453 -0.96610 -0.93944 -0.86166 -0.75454 -0.73526 -0.71807 -0.69564 -0.69484 -0.62494 -0.59266 -0.56349 -0.56028 -0.55681 -0.54573 -0.53561 -0.52966 -0.51182 -0.51069 -0.50634 -0.50016 -0.49819 -0.49657 -0.49062 -0.47735 -0.46756 -0.46197 -0.45621 -0.44008 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H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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0.81353 0.77790 0.49189 0.76761 0.78738 0.85069 -0.00768 -0.01117 -0.00576 1.17421 0.81424 0.72980 0.67835 0.82257 0.97836 0.87672 0.06917 0.19724 0.12112 1.17423 0.81417 0.73267 0.70964 0.84352 0.91408 0.91592 0.10594 0.15819 0.14711 1.17463 0.81404 0.81332 0.19600 0.80851 0.74133 0.89133 0.03123 0.15456 0.04840 1.17446 0.81420 0.75293 0.61075 0.84483 0.95215 0.77211 0.04407 0.17550 0.08537 1.17421 0.81437 0.72613 0.68477 0.86152 0.93854 0.92485 0.11707 0.22409 0.20217 0.49073 0.19122 0.50215 0.21251 0.50081 0.20271 0.50228 0.21770 0.51219 0.25073 0.51188 0.24493 0.50796 0.25509 0.50836 0.26009 0.50605 0.27400 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O O O N N N N N C C C C C C H H H H H H H H H -0.252402 -0.185197 -0.122390 -0.152068 -0.103005 -0.132842 -0.127283 -0.182885 -0.185167 -0.243910 -0.003528 0.125677 0.109038 0.128056 0.163149 0.360858 -0.461773 -0.515473 0.326646 -0.226366 -0.667742 0.318044 0.285344 0.296481 0.280021 0.237080 0.243191 0.236949 0.231549 0.219948 0.00000 -1.67453878e+00 9.95369401e-01 1.42477498e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2563 2.5300 3.6214 6.1344 -111.8437 -138.1221 -118.4453 -9.3685 6.8727 1.4111 10.9601 -15.3184 4.3584 -9.3685 6.8727 1.4111 -77.5217 12.4970 -3.9981 14.1444 21.8871 -35.0541 12.3383 -5.0583 -19.7570 3.0814 -4486.5446 -1798.7816 -875.9396 -105.7528 178.1868 12.5989 194.8164 73.5944 157.0815 -1080.4830 -943.5549 -429.2175 33.5477 29.2757 23.9804 0 -1258.1962594 6.284E-9 1.94E-5 8.1485318,-11.3888704,3.2403386,-6.9652476,5.1096967,1.0491234 C01 [X(C6H9N5O10)] -1.6745388 0.9953694 1.424775 @ -0.000012772 -0.000020095 -0.000006092 0.000012877 -0.000017464 -0.000017886 0.000028168 0.000009528 -0.000040693 -0.000016391 -0.000001910 -0.000013052 0.000011086 -0.000017368 -0.000008522 0.000040148 0.000042068 -0.000040714 0.000013506 -0.000010057 0.000009940 -0.000005249 -0.000007632 -0.000011068 -0.000013856 -0.000015592 -0.000011150 -0.000012546 0.000006752 0.000007748 -0.000004088 -0.000001504 0.000007880 -0.000016580 0.000030178 0.000044365 -0.000070142 -0.000003535 0.000081279 0.000005719 0.000014303 0.000029199 0.000021410 0.000009222 -0.000008591 0.000018542 -0.000038119 -0.000007127 -0.000034782 0.000017215 -0.000010777 0.000020797 -0.000004141 -0.000004314 0.000012836 0.000014504 -0.000009056 0.000009205 0.000020993 0.000009872 -0.000000371 0.000003977 -0.000004284 -0.000000130 -0.000010471 -0.000001149 0.000003607 -0.000017678 0.000006132 -0.000005346 -0.000010238 -0.000007657 -0.000008714 -0.000008157 0.000007158 0.000002756 0.000002468 -0.000001238 -0.000001855 0.000002748 0.000000432 -0.000000514 0.000002347 -0.000004568 0.000001516 -0.000000618 0.000003003 0.000001164 0.000008274 0.000000929 302.0916999999999 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036233 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H9N5O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0916999999999 0 1 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10435.inp" -scrdir="/scratch/" chk=000036233-Freq.chk nprocshared=8 mem=31GB #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 000036233 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000042 0.118729 0.030861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.732755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.7176152401 228 540 228 80 80 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0916999999999 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300474 0.000000 5.037744 4.288707 0.000000 7.414179 4.278793 3.927251 0.000000 5.029016 2.286710 3.504912 4.380607 0.000000 6.662293 4.392100 2.287402 3.062659 2.976490 0.000000 7.119834 3.120764 4.609568 2.289798 3.100480 3.297756 0.000000 3.739636 5.395034 3.686420 6.070208 5.974239 5.845636 6.981426 0.000000 5.454703 5.325353 2.929419 4.318990 5.714477 4.646357 5.821120 2.295199 0.000000 2.333293 3.129502 3.057512 5.709910 2.990125 4.419735 5.362106 3.701936 4.544654 0.000000 3.636385 3.280029 2.933305 4.218312 4.222903 4.482895 4.811198 2.306318 2.327323 2.876293 0.000000 4.594959 1.284568 3.292371 3.684239 1.265963 3.156705 2.643977 5.234943 4.905151 2.797247 3.222253 0.000000 5.548624 3.679251 1.272439 2.967422 2.743359 1.279091 3.403770 4.607807 3.570751 3.419845 3.228660 2.542348 0.000000 6.639381 3.155842 3.637882 1.279105 3.199526 2.666855 1.271556 5.947222 4.602597 4.864135 3.880710 2.515301 2.511300 0.000000 4.202537 4.670794 2.925148 4.804101 5.261562 4.878850 5.856203 1.283687 1.283291 3.585081 1.438004 4.420861 3.644982 4.762158 0.000000 5.147360 2.401638 2.419595 2.410666 2.437443 2.412073 2.460931 4.589601 3.664353 3.326770 2.574972 1.568754 1.562746 1.588728 3.522039 0.000000 4.773505 2.813396 2.914721 2.833558 3.738412 3.718295 3.508366 3.615655 2.708653 3.557208 1.449258 2.620331 2.641010 2.517408 2.471122 1.555467 0.000000 2.391950 3.113102 3.916613 5.394272 4.385966 5.451521 5.495079 2.657455 3.629904 2.468708 1.463781 3.450175 4.224148 4.816940 2.468392 3.455496 2.591400 0.000000 1.373837 3.275370 3.771703 6.073973 3.903453 5.334330 5.861769 3.153841 4.413971 1.251785 2.493028 3.374044 4.198526 5.311276 3.244766 3.791235 3.511314 1.537139 0.000000 1.506852 5.125844 5.652418 8.398034 5.356713 7.160863 7.902197 4.851217 6.577934 2.788140 4.904198 5.267695 6.192286 7.528896 5.383767 6.024686 5.950782 3.799876 2.449675 0.000000 2.431171 6.351499 7.086043 9.762967 6.804316 8.669466 9.268889 5.725508 7.690994 4.270424 6.049944 6.659737 7.668826 8.912330 6.447556 7.424313 7.191547 4.803376 3.710171 1.522879 0.000000 5.663883 3.852661 3.053228 2.444694 4.550248 3.794129 3.839394 3.767042 2.190438 4.439917 2.076944 3.531902 2.839224 2.661391 2.494971 2.146927 1.105068 3.442106 4.420322 6.853632 8.081392 0.000000 5.027504 2.532487 3.971718 3.059081 4.043458 4.486202 3.378580 4.324370 3.595704 4.112466 2.094070 2.797316 3.541351 2.657755 3.282934 2.143230 1.104874 2.784428 3.891101 6.279741 7.421575 1.795793 0.000000 2.468459 4.143471 4.685479 6.223576 5.476034 6.411804 6.506411 2.386076 3.827849 3.289051 2.113578 4.549592 5.152886 5.775187 2.610297 4.459742 3.391736 1.101027 2.165231 3.957750 4.670387 4.052934 3.529008 0.000000 2.867980 2.497097 4.553233 5.311594 4.265864 5.705821 5.101704 3.704341 4.370816 2.978792 2.086323 3.216685 4.572618 4.621193 3.350334 3.474837 2.676932 1.104188 2.155398 4.226451 5.157193 3.645549 2.435858 1.794549 0.000000 2.122565 4.691660 5.728030 8.247308 4.771157 6.915890 7.466569 5.541974 7.009683 2.731109 5.173738 4.843134 6.069468 7.258433 5.865989 5.843490 6.001569 4.104547 2.701337 1.104506 2.203627 6.981862 6.259900 4.494571 4.317780 0.000000 2.118764 5.548121 5.228373 8.386056 5.411948 6.851843 8.057109 4.624150 6.328342 2.724887 4.972670 5.441048 5.923873 7.587017 5.219726 6.035471 6.046197 4.121626 2.695109 1.104055 2.202274 6.849489 6.554335 4.303878 4.751938 1.793425 0.000000 2.683563 6.915353 7.247220 10.034491 7.447805 9.036919 9.776057 5.374265 7.507523 4.684976 6.088979 7.199978 7.963996 9.294696 6.271216 7.769372 7.361710 4.895742 3.985133 2.177149 1.102929 8.156981 7.641480 4.539737 5.394300 3.116245 2.547623 0.000000 2.689094 6.253467 7.618678 9.922809 7.000131 9.089278 9.299716 6.183506 8.092761 4.691903 6.257440 6.763659 8.076476 9.032612 6.821060 7.625124 7.328746 4.884528 3.992519 2.179032 1.103134 8.271923 7.394299 4.723349 5.019634 2.551098 3.116572 1.791417 0.000000 3.402738 7.098118 7.713520 10.551920 7.300837 9.213606 9.957983 6.624585 8.564924 4.918584 6.983150 7.324757 8.300442 9.656949 7.353969 8.171759 8.082076 5.794434 4.573004 2.158885 1.105017 8.978589 8.353001 5.730423 6.146249 2.553383 2.551388 1.789564 1.789450 0.000000 C6H9N5O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0916999999999 AuxInfo=1/0/N:21,20,18,17,19,16,11,12,13,14,15,10,2,5,3,6,4,7,8,9,1/E:(8,9,10)(13,14,15,16,17,18)(19,20)/CRV:5.3,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:30OO1O1O1O1O1O1O1O1O1NNNNNCCCC3CCHHHHHHHHH/rB:;;;;;;;;;;s2s5;s3s6;s4s7;s8s9s11;s12s13s14;s11s16;s11;s1s10s18;s1;s20;s17;s17;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4855428 0.2253665 0.1871979 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= 10440 NPrTT= 55083 LenC2= 9053 LenP2D= 29200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1257.09417754946 -1256.62226048024 0.471917069216 -1244.30772953692 12.314530943317 -1256.17250588330 -11.864776346380 -1257.78715898200 -1.614653098693 -1254.34270888868 3.444450093317 -1257.67671635032 -3.334007461635 -1257.06957336845 0.607142981869 -1258.11604942910 -1.046476060656 -1258.13598898835 -0.019939559243 -1258.18649152949 -0.050502541140 -1258.19063459861 -0.004143069125 -1258.19525028032 -0.004615681712 -1258.19609816931 -0.000847888986 -1258.19613608353 -0.000037914219 -1258.19614736896 -0.000011285430 -1258.19616818068 -0.000020811726 -1258.19618935331 -0.000021172624 -1258.19623511253 -0.000045759217 -1258.19625627514 -0.000021162617 -1258.19627834227 -0.000022067125 -1258.19627144292 0.000006899344 -1258.19627870757 -0.000007264651 -1258.19627897856 -0.000000270983 -1258.19627907606 -0.000000097504 -1258.19627910605 -0.000000029987 -1258.19627911105 -0.000000005005 -1258.19627911223 -0.000000001180 -1258.19627911234 -0.000000000104 -1258.19627911235 -0.000000000010 -1258.19627911237 -0.000000000022 -1258.19627911 31 1.253341084128e+03 -6.806112517763e+03 2.367857539282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957177. IVT= 178126 IEndB= 178126 NGot= 4160749568 MDV= 3819796772 LenX= 3819796772 LenY= 3819744347 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788218. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.27D-14 1.08D-09 XBig12= 4.82D+02 7.46D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.27D-14 1.08D-09 XBig12= 1.20D+03 9.77D+00. 90 vectors produced by pass 2 Test12= 1.27D-14 1.08D-09 XBig12= 2.43D+00 2.14D-01. 90 vectors produced by pass 3 Test12= 1.27D-14 1.08D-09 XBig12= 3.88D-03 6.47D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.08D-09 XBig12= 1.17D-06 8.19D-05. 26 vectors produced by pass 5 Test12= 1.27D-14 1.08D-09 XBig12= 1.38D-10 8.47D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.08D-09 XBig12= 4.83D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.746 -5.065 145.618 1.125 4.301 115.967 395.323 -39.278 368.233 30.193 13.771 286.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.200S Fri May 5 05:12:13 2017 -18.87103 -18.86924 -18.86595 -18.86216 -18.85988 -18.85666 -18.83829 -18.82746 -18.82745 -18.79471 -14.27514 -14.27225 -14.26581 -14.26129 -14.12312 -10.10931 -10.06287 -10.02392 -9.99697 -9.97946 -9.91255 -1.18984 -1.17302 -1.16730 -1.15533 -1.04265 -1.03247 -1.02682 -1.01988 -0.99453 -0.96609 -0.93945 -0.86166 -0.75454 -0.73526 -0.71807 -0.69564 -0.69484 -0.62494 -0.59267 -0.56349 -0.56028 -0.55682 -0.54573 -0.53561 -0.52966 -0.51182 -0.51069 -0.50634 -0.50016 -0.49819 -0.49657 -0.49062 -0.47735 -0.46756 -0.46197 -0.45621 -0.44008 -0.43684 -0.41836 -0.38341 -0.37892 -0.36873 -0.33945 -0.33532 -0.33527 -0.32997 -0.32406 -0.32052 -0.31453 -0.30891 -0.30099 -0.30019 -0.29761 -0.29391 -0.28940 -0.28671 -0.28098 -0.26723 -0.25947 -0.18884 -0.18631 -0.17769 -0.13276 -0.07944 -0.04015 -0.02325 -0.02190 -0.00997 0.02003 0.04745 0.05749 0.06708 0.07137 0.08013 0.08947 0.09124 0.10289 0.11211 0.11369 0.12485 0.13134 0.14180 0.14436 0.15082 0.15969 0.17039 0.17652 0.17925 0.19201 0.19657 0.20322 0.21431 0.22576 0.23984 0.25437 0.25772 0.26677 0.26947 0.27235 0.27924 0.28369 0.30475 0.31634 0.32551 0.33809 0.35073 0.36149 0.38687 0.41494 0.41971 0.42707 0.43484 0.44033 0.44966 0.45373 0.46706 0.48489 0.48734 0.49466 0.50303 0.50859 0.51772 0.52340 0.53794 0.54063 0.55485 0.57097 0.58768 0.60490 0.61001 0.62273 0.62961 0.64901 0.67051 0.68132 0.69168 0.69416 0.70913 0.73292 0.73668 0.74529 0.75949 0.77050 0.77566 0.78410 0.79687 0.81434 0.82266 0.84133 0.84437 0.85342 0.86803 0.88131 0.90761 0.92293 0.92920 0.93644 0.95734 0.99097 1.01515 1.04922 1.05349 1.05815 1.06918 1.07061 1.09416 1.11275 1.14105 1.15286 1.17946 1.22467 1.23901 1.25009 1.29174 1.39270 1.43050 1.55390 1.57888 1.62892 1.64340 1.64922 1.69263 1.69810 1.72631 1.78012 1.81605 22.33819 22.37736 22.46658 22.51515 22.57829 22.60017 31.17402 31.20192 31.22847 31.24888 31.41722 41.38713 41.40235 41.43229 41.44149 41.47339 41.48546 41.49365 41.51719 41.53492 41.56084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O O O N N N N N C C C C C C H H H H H H H H H -0.252466 -0.185175 -0.122396 -0.152076 -0.102994 -0.132828 -0.127286 -0.182864 -0.185137 -0.243982 -0.003575 0.125641 0.109104 0.128084 0.163126 0.360746 -0.461690 -0.515645 0.326886 -0.226413 -0.667752 0.318072 0.285311 0.296521 0.280049 0.237081 0.243201 0.236953 0.231554 0.219950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O O O O N N N N N C C C C C C -0.252466 -0.185175 -0.122396 -0.152076 -0.102994 -0.132828 -0.127286 -0.182864 -0.185137 -0.243982 -0.003575 0.125641 0.109104 0.128084 0.163126 0.360746 0.141693 0.060925 0.326886 0.253869 0.020705 0.00000 -1.73822551e+00 -4.10803668e-01 -1.62300541e+00 1.87745939e+02 -5.06475846e+00 1.45617962e+02 1.12505607e+00 4.30144861e+00 1.15966974e+02 -2.1101 0.0003 0.0006 0.0008 3.2978 9.7331 15.0159 17.7659 44.0389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9776 17.3608 44.0301 51.8468 64.4691 74.7196 85.3158 104.0627 107.7810 112.9850 134.1639 138.6014 144.0499 160.2018 175.2676 197.4846 210.8701 248.0668 255.6892 314.7868 321.7337 336.2260 347.4909 358.1383 359.3396 384.7853 411.3384 484.2523 520.8346 545.3650 561.2633 600.2553 629.6669 646.4253 670.6832 698.1564 709.6171 717.9966 759.4214 762.5489 788.0438 799.1260 817.7432 850.9179 892.0723 937.2471 955.2724 1016.7935 1058.7377 1088.3262 1114.9709 1135.7422 1148.5437 1153.4516 1155.7156 1179.0720 1212.1507 1228.1583 1253.1956 1316.8971 1338.5828 1346.1788 1361.9904 1375.8258 1402.6587 1410.7721 1424.0694 1432.7717 1445.6110 1451.1551 1456.1836 1464.1044 1472.2180 1484.7934 1638.5226 3000.0304 3014.6788 3020.3127 3034.7967 3076.9981 3081.7983 3096.9927 3107.5545 3114.2693 7.2937 4.9453 2.6299 9.0112 10.5705 8.6848 11.9033 12.2971 10.6989 12.2775 10.1000 6.0104 3.0932 9.6021 10.4601 10.8631 9.7710 1.3080 6.4121 4.2605 9.8206 8.6872 14.3608 6.4077 4.4328 3.6682 2.1385 6.8861 4.3057 6.6605 8.7865 5.9874 8.7880 7.6439 13.1360 6.8671 8.3824 14.3780 7.6056 9.2229 6.5220 1.1025 4.9257 7.9432 5.8254 3.5428 2.5031 2.2801 10.3166 2.7739 2.2738 1.4667 9.5141 12.0687 9.3595 4.6409 10.5587 1.8016 1.1368 2.4141 1.3567 1.2784 1.4557 1.2450 1.2617 1.2810 1.5414 3.7322 11.6844 4.6345 6.1646 1.0397 1.0674 1.0667 9.7720 1.0360 1.0583 1.0584 1.0601 1.1025 1.1066 1.0985 1.1018 1.1036 0.0010 0.0009 0.0030 0.0143 0.0259 0.0286 0.0510 0.0785 0.0732 0.0923 0.1071 0.0680 0.0378 0.1452 0.1893 0.2496 0.2560 0.0474 0.2470 0.2487 0.5989 0.5786 1.0217 0.4842 0.3372 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