Gaussian 09 GINC-KIMIK2031 CBGUSER 000029830 EM64L-G09RevD.01 2-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 278.0702999999999 0 1 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7670.inp" -scrdir="/scratch/" chk=000029830.chk nprocshared=4 mem=7GB #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 000029830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 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 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 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 (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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 13 14 16 17 17 18 18 18 12 13 14 12 13 14 15 15 19 24 19 15 17 18 16 16 16 17 20 21 19 22 23 1.2403 1.2391 1.2404 1.2385 1.2399 1.2387 1.2369 1.2369 1.3572 0.981 1.2246 1.3972 1.4646 1.4659 1.5274 1.5294 1.5314 1.5403 1.101 1.1003 1.5038 1.0958 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 15 15 17 1 1 4 2 2 5 3 3 6 7 7 8 12 12 12 13 13 14 11 11 11 16 16 20 11 11 11 19 19 22 9 9 10 9 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 24 17 18 18 4 16 16 5 16 16 6 16 16 8 11 11 13 14 17 14 17 17 16 20 21 20 21 21 19 22 23 22 23 23 10 18 18 111.8995 115.8835 115.797 110.9071 124.3901 117.8587 117.7243 124.5199 118.1755 117.2095 124.4905 117.8459 117.6435 125.7593 117.1366 117.0623 110.5419 104.847 113.1717 108.5203 108.5731 111.0775 113.7468 110.1499 110.4513 109.8043 109.1623 102.9821 108.6597 112.9411 112.18 104.8801 111.1244 106.8352 123.2116 112.9481 123.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 12 12 12 13 13 13 14 14 14 11 11 22 22 23 23 9 9 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 19 19 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 10 18 7 8 7 8 16 20 21 16 20 21 19 22 23 19 22 23 13 14 17 13 14 17 12 14 17 12 14 17 12 13 17 12 13 17 11 20 21 11 20 21 11 20 21 9 10 9 10 9 10 0.7208 178.8299 132.4641 -45.321 0.0037 -177.7813 107.1764 -16.5833 -129.6764 -118.143 118.0973 5.0042 -75.6883 168.3825 47.5731 149.5887 33.6596 -87.1499 152.0285 -91.2112 29.9977 -26.1687 90.5916 -148.1995 -34.6969 -149.1601 89.9979 148.6885 34.2252 -86.6168 122.5758 -119.2833 -0.0014 -58.979 59.1619 178.4438 59.9973 -176.0557 -63.8514 -63.128 60.8189 173.0232 177.6216 -58.4314 53.7729 151.7467 -30.1574 -87.2281 90.8678 27.854 -154.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 7750 NPrTT= 41455 LenC2= 6910 LenP2D= 23149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.19D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00131 0.00339 0.00398 0.00631 0.00890 0.01033 0.01476 0.02243 0.02856 0.03745 0.04847 0.04927 0.05085 0.05345 0.05676 0.05827 0.06441 0.06600 0.07341 0.08551 0.09851 0.10099 0.11178 0.13529 0.14228 0.15598 0.16179 0.17558 0.18835 0.20463 0.20736 0.22879 0.24280 0.24905 0.25085 0.25281 0.26006 0.26405 0.26745 0.27922 0.28850 0.28936 0.29943 0.31032 0.32112 0.32832 0.33577 0.33838 0.34063 0.34257 0.35539 0.37947 0.41063 0.44400 0.47304 0.51032 0.62501 0.72641 0.77547 0.82143 0.86446 0.87111 0.87590 0.88439 0.92240 RFO step: Lambda=-1.89974220D-07. 1 2 3 0.00144849 0.00000127 0.00000000 0.00000068 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.42577 2.40440 2.41749 2.39451 2.41319 2.40571 2.42364 2.42560 2.62298 1.88107 2.35198 2.71975 2.73949 2.76434 2.95645 2.96509 2.98451 2.94104 2.08653 2.08689 2.89934 2.08603 2.08259 1.92647 2.05173 2.03142 2.19044 2.22732 1.99597 2.05890 2.23008 2.01504 2.03788 2.22735 1.99719 2.05864 2.21713 2.02077 2.04522 1.87627 1.85286 1.97894 1.86480 2.00789 1.87371 2.04574 1.90062 1.90492 1.85961 1.85352 1.89438 1.96957 1.88947 1.92649 1.88365 1.89653 1.89646 2.17242 1.91091 2.19920 -0.00405 3.10028 3.11992 -0.01051 0.11837 -3.01205 1.74659 -0.36467 -2.42996 -1.54920 2.62272 0.55743 -1.43455 2.76495 0.69127 1.85965 -0.22403 -2.29772 2.81573 -1.47669 0.57625 -0.37011 1.62066 -2.60959 -1.34740 2.95302 0.87530 1.77577 -0.20700 -2.28471 2.91527 -1.36928 0.79351 -0.22201 1.77662 -2.34378 1.04344 -3.10716 -1.08995 -1.12623 1.00636 3.02357 3.08421 -1.06639 0.95081 2.78663 -0.39293 -1.40951 1.69411 0.64400 -2.53557 0.00010 -0.00003 -0.00007 -0.00005 0.00005 -0.00012 -0.00008 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00008 0.00016 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00007 0.00000 0.00014 0.00000 -0.00007 0.00006 0.00007 -0.00002 0.00003 -0.00008 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00001 0.00005 0.00000 0.00007 -0.00007 -0.00005 0.00010 -0.00005 -0.00001 0.00000 0.00001 0.00011 0.00002 -0.00003 -0.00008 -0.00013 0.00011 -0.00016 0.00005 0.00002 0.00009 -0.00002 0.00004 0.00002 0.00009 -0.00001 -0.00001 -0.00009 0.00001 -0.00004 -0.00008 0.00011 -0.00005 -0.00004 -0.00035 -0.00038 0.00042 0.00038 0.00037 0.00033 0.00024 -0.00047 -0.00051 -0.00060 -0.00087 -0.00092 -0.00098 -0.00004 -0.00009 -0.00014 0.00010 0.00007 0.00020 0.00009 0.00006 0.00019 0.00035 0.00031 0.00031 0.00039 0.00035 0.00035 -0.00068 -0.00058 -0.00071 -0.00085 -0.00075 -0.00088 0.00006 0.00009 0.00017 0.00004 0.00007 0.00014 0.00014 0.00017 0.00025 0.00049 0.00050 0.00061 0.00061 0.00056 0.00056 0.00008 -0.00008 -0.00003 -0.00006 0.00012 -0.00024 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00046 -0.00030 0.00090 -0.00006 0.00003 0.00000 -0.00006 -0.00004 0.00006 -0.00001 0.00009 0.00007 -0.00006 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00000 0.00027 -0.00033 0.00006 0.00009 -0.00005 -0.00004 -0.00009 -0.00004 0.00034 -0.00024 0.00020 -0.00022 0.00023 -0.00017 -0.00008 0.00011 0.00012 -0.00024 0.00010 0.00018 -0.00014 0.00005 -0.00002 -0.00017 -0.00002 0.00004 -0.00002 0.00018 0.00027 0.00039 0.00024 -0.00034 -0.00049 0.00013 -0.00004 0.00040 0.00095 0.00078 0.00121 -0.00131 -0.00155 -0.00137 -0.00212 -0.00236 -0.00218 0.00026 -0.00008 -0.00018 0.00015 -0.00019 -0.00029 -0.00081 -0.00061 -0.00028 -0.00095 -0.00074 -0.00042 0.00043 0.00020 0.00017 0.00047 0.00024 0.00021 0.00050 0.00051 0.00034 0.00016 0.00018 0.00001 0.00050 0.00052 0.00035 0.00164 0.00173 0.00196 0.00204 0.00177 0.00186 0.00014 -0.00005 -0.00007 -0.00011 0.00010 -0.00026 -0.00015 -0.00004 0.00014 0.00000 -0.00006 0.00012 0.00006 -0.00004 -0.00044 -0.00039 0.00090 -0.00010 0.00001 -0.00002 -0.00004 -0.00004 0.00004 -0.00003 0.00005 0.00003 -0.00009 -0.00008 -0.00004 0.00011 -0.00002 0.00008 -0.00007 0.00022 -0.00023 0.00001 0.00008 -0.00006 -0.00002 0.00002 -0.00002 0.00031 -0.00033 0.00008 -0.00011 0.00007 -0.00012 -0.00006 0.00019 0.00010 -0.00020 0.00012 0.00027 -0.00016 0.00003 -0.00011 -0.00016 -0.00005 -0.00004 0.00009 0.00013 0.00022 0.00004 -0.00014 0.00007 -0.00010 0.00050 0.00029 0.00064 0.00048 0.00027 0.00061 -0.00217 -0.00247 -0.00235 -0.00215 -0.00245 -0.00232 0.00036 -0.00001 0.00002 0.00025 -0.00012 -0.00010 -0.00046 -0.00029 0.00003 -0.00055 -0.00039 -0.00007 -0.00025 -0.00038 -0.00054 -0.00038 -0.00051 -0.00067 0.00056 0.00061 0.00051 0.00020 0.00024 0.00015 0.00064 0.00069 0.00059 0.00214 0.00222 0.00257 0.00265 0.00233 0.00242 2.42591 2.40435 2.41742 2.39440 2.41329 2.40545 2.42348 2.42556 2.62312 1.88108 2.35191 2.71987 2.73955 2.76430 2.95601 2.96470 2.98541 2.94094 2.08654 2.08687 2.89930 2.08599 2.08264 1.92644 2.05179 2.03145 2.19036 2.22724 1.99594 2.05901 2.23007 2.01513 2.03782 2.22756 1.99696 2.05865 2.21722 2.02071 2.04520 1.87630 1.85284 1.97925 1.86447 2.00797 1.87360 2.04581 1.90050 1.90486 1.85980 1.85363 1.89417 1.96969 1.88974 1.92633 1.88368 1.89642 1.89630 2.17236 1.91087 2.19929 -0.00391 3.10051 3.11996 -0.01064 0.11844 -3.01216 1.74709 -0.36438 -2.42932 -1.54873 2.62299 0.55804 -1.43672 2.76248 0.68892 1.85750 -0.22648 -2.30004 2.81609 -1.47669 0.57627 -0.36987 1.62054 -2.60969 -1.34786 2.95273 0.87534 1.77521 -0.20739 -2.28478 2.91503 -1.36966 0.79297 -0.22240 1.77611 -2.34446 1.04401 -3.10655 -1.08944 -1.12603 1.00660 3.02372 3.08485 -1.06570 0.95141 2.78877 -0.39071 -1.40694 1.69676 0.64633 -2.53315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000031 0.005510 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.592226e-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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 13 14 16 17 17 18 18 18 12 13 14 12 13 14 15 15 19 24 19 15 17 18 16 16 16 17 20 21 19 22 23 1.2837 1.2724 1.2793 1.2671 1.277 1.273 1.2825 1.2836 1.388 0.9954 1.2446 1.4392 1.4497 1.4628 1.5645 1.5691 1.5793 1.5563 1.1041 1.1043 1.5343 1.1039 1.1021 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 15 15 17 1 1 4 2 2 5 3 3 6 7 7 8 12 12 12 13 13 14 11 11 11 16 16 20 11 11 11 19 19 22 9 9 10 9 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 24 17 18 18 4 16 16 5 16 16 6 16 16 8 11 11 13 14 17 14 17 17 16 20 21 20 21 21 19 22 23 22 23 23 10 18 18 110.3786 117.5557 116.392 125.5032 127.6158 114.3608 117.9664 127.7744 115.4535 116.7621 127.6176 114.4307 117.9512 127.0325 115.7814 117.1826 107.5026 106.161 113.3849 106.8451 115.0439 107.3556 117.2124 108.8976 109.1439 106.5477 106.1991 108.5397 112.8479 108.2587 110.3797 107.925 108.6632 108.6591 124.4702 109.4869 126.0047 -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 = -0.0001|-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 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 24 24 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 12 12 12 13 13 13 14 14 14 11 11 22 22 23 9 9 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 19 19 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 10 18 7 8 7 8 16 20 21 16 20 21 19 22 23 19 22 23 13 14 17 13 14 17 12 14 17 12 14 17 12 13 17 12 13 17 11 20 21 11 20 21 11 20 21 9 10 9 10 9 -0.2319 177.6332 178.758 -0.6019 6.7819 -172.578 100.0724 -20.894 -139.2264 -88.7628 150.2709 31.9384 -82.1937 158.4202 39.6069 106.5499 -12.8362 -131.6495 161.3293 -84.6079 33.0169 -21.2059 92.857 -149.5182 -77.2003 169.1956 50.1513 101.7439 -11.8601 -130.9045 167.0329 -78.454 45.4646 -12.7205 101.7926 -134.2888 59.7849 -178.0269 -62.4495 -64.5281 57.6602 173.2376 176.712 -61.0998 54.4776 159.6623 -22.5134 -80.7588 97.0655 36.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.0702999999999 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6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13268 0.85882 0.98889 0.92849 1.00361 1.12805 1.18707 0.29045 0.29981 0.34636 1.13275 0.85872 0.99751 0.93324 1.03898 1.28900 0.96745 0.29218 0.38483 0.20511 1.13270 0.85881 0.99212 0.92900 1.36175 1.03663 0.91375 0.41433 0.33310 0.16775 1.13275 0.85873 0.99865 0.92993 1.05195 1.32508 0.91923 0.30905 0.38862 0.17205 1.13272 0.85877 0.99304 0.93016 1.00750 1.00250 1.29600 0.27769 0.23549 0.40527 1.13273 0.85874 0.99591 0.92565 1.03819 1.01725 1.24767 0.23157 0.31811 0.34470 1.13266 0.85885 0.98809 0.91155 0.92234 1.31399 1.09553 0.18430 0.38754 0.35846 1.13266 0.85885 0.98746 0.91762 1.14352 1.13609 1.05127 0.30271 0.29609 0.33002 1.13228 0.85945 0.95212 0.86661 1.03410 1.23631 1.20758 0.22354 0.46819 0.41163 1.13252 0.85915 0.97929 0.83916 1.27205 1.04137 1.07524 0.43294 0.36533 0.19504 1.15935 0.83077 0.84090 0.71270 0.94422 0.89202 1.18931 0.06602 0.01689 0.33535 1.15955 0.83056 0.89910 0.57199 0.99189 0.99243 0.97709 0.21720 0.17751 0.07803 1.15956 0.83056 0.90173 0.55058 0.98907 0.98917 0.98026 0.18999 0.16898 0.12159 1.15956 0.83055 0.90126 0.55767 0.98781 0.99719 0.97400 0.13238 0.27971 0.07086 1.15954 0.83068 0.91389 0.47013 0.98720 0.96288 1.01824 0.09376 0.20401 0.24802 1.17455 0.81354 0.77262 0.45384 0.85542 0.77933 0.84186 -0.01922 -0.01977 0.01281 1.17421 0.81418 0.73215 0.67238 0.78026 1.01062 0.88739 0.00034 0.32449 0.10351 1.17418 0.81416 0.73648 0.66302 0.88115 0.89592 0.92056 0.11461 0.13750 0.14836 1.17456 0.81398 0.81164 0.17423 0.82397 0.75531 0.89317 0.08921 0.16458 0.09985 0.50093 0.17017 0.50317 0.18649 0.50498 0.20447 0.50480 0.19513 0.47357 0.12856 -2.7507 2.5221 4.6354 5.9510 -108.4421 -117.4343 -112.0572 -7.8658 -0.8206 -0.2999 4.2024 -4.7898 0.5874 -7.8658 -0.8206 -0.2999 -87.2187 17.0944 1.2501 -1.8948 43.7547 -28.6518 -4.2758 -6.3920 6.7925 2.0523 -2958.7149 -1286.1248 -742.4392 -200.0368 104.7425 -25.9252 -11.5906 -33.1902 5.1142 -714.9607 -709.6561 -322.8201 -19.9025 28.0602 16.8724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0702999999999 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123021 0.000000 4.194451 4.178008 0.000000 2.288877 3.153591 4.441846 0.000000 4.526425 2.289142 3.040227 3.244077 0.000000 3.150575 4.518873 2.290272 3.113204 3.244822 0.000000 5.324058 3.759704 6.122758 5.797101 5.780855 6.995713 0.000000 5.244517 2.929775 4.403168 5.461629 4.293301 5.810096 2.296820 0.000000 4.230491 5.238719 7.447149 5.123462 7.080654 7.171844 3.811132 5.517137 0.000000 3.157186 3.182185 5.976868 3.119737 4.963112 5.566691 3.579393 4.506661 2.330487 0.000000 3.233324 2.979069 4.201268 4.110053 4.440442 4.839330 2.306936 2.325252 3.663074 2.890383 0.000000 1.283664 3.078318 3.673842 1.267118 3.324898 2.654394 5.135475 4.747259 4.658802 2.953030 3.150805 0.000000 3.675037 1.272352 3.079159 2.699844 1.277004 3.336282 4.604272 3.382240 5.843806 3.797070 3.228127 2.527069 0.000000 3.123145 3.693161 1.279281 3.236340 2.642075 1.273048 5.965923 4.601872 6.698826 5.109581 3.879813 2.513436 2.528329 0.000000 4.601715 2.974923 4.854179 5.069096 4.725927 5.868204 1.282534 1.283572 4.261533 3.528949 1.439232 4.304525 3.582222 4.773501 0.000000 2.398364 2.407660 2.408757 2.431561 2.428405 2.449436 4.581961 3.572323 5.288549 3.600425 2.566549 1.564483 1.569056 1.579335 3.486314 0.000000 2.821334 2.988480 2.784788 3.709053 3.640038 3.574253 3.615237 2.700080 4.810252 3.705621 1.449674 2.608179 2.636576 2.526439 2.470494 1.556332 0.000000 3.112241 3.997248 5.336332 4.394430 5.578192 5.547047 2.655848 3.626045 2.387758 2.479537 1.462826 3.472598 4.331886 4.820991 2.466362 3.511149 2.589306 0.000000 3.245002 3.904759 6.157982 3.970370 5.701832 5.955597 3.117560 4.408617 1.388021 1.244612 2.497345 3.444908 4.459496 5.410549 3.232165 3.946143 3.571425 1.534264 0.000000 3.867499 3.213528 2.451841 4.524822 3.614017 3.931863 3.779796 2.228321 5.709790 4.603285 2.087466 3.525484 2.820914 2.708328 2.518923 2.149455 1.104143 3.424706 4.485625 0.000000 2.574982 4.020527 2.914375 4.063041 4.428866 3.486420 4.320836 3.632370 4.960180 4.210506 2.090725 2.820462 3.540253 2.644624 3.297173 2.144920 1.104335 2.735105 3.882117 1.792790 0.000000 2.553801 4.605833 5.176760 4.340654 5.833651 5.159807 3.711353 4.375567 2.799225 3.027616 2.090516 3.286281 4.668318 4.594237 3.356992 3.524513 2.665478 1.103879 2.148261 3.608858 2.370068 0.000000 4.159889 4.784237 6.123158 5.484524 6.487251 6.550120 2.409207 3.830621 2.477806 3.269397 2.115940 4.571089 5.236050 5.755456 2.618987 4.492938 3.362817 1.102060 2.156539 3.991925 3.457141 1.792071 0.000000 4.666935 5.535730 8.068407 5.232863 7.394562 7.607030 4.466394 6.184707 0.995422 2.440846 4.430438 4.999886 6.204457 7.228408 4.965865 5.794802 5.530156 3.272051 1.969701 6.451850 5.741462 3.664855 3.444986 0.000000 0.5709375 0.3297510 0.2716837 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= 195 195 195 196 196 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 41455 LenC2= 6951 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.34D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1178.62839601464 -1178.17728632712 0.451109687521 -1165.83012702242 12.347159304701 -1177.80485252267 -11.974725500252 -1179.54246379957 -1.737611276894 -1179.34071561554 0.201748184028 -1179.55577328454 -0.215057669002 -1179.64857139475 -0.092798110214 -1179.65069856062 -0.002127165862 -1179.65468892972 -0.003990369101 -1179.65494779367 -0.000258863950 -1179.65513543665 -0.000187642986 -1179.65515081943 -0.000015382781 -1179.65518120548 -0.000030386052 -1179.65515890250 0.000022302986 -1179.65518260070 -0.000023698198 -1179.65518509302 -0.000002492321 -1179.65518587376 -0.000000780742 -1179.65518587078 0.000000002975 -1179.65518592921 -0.000000058421 -1179.65518593354 -0.000000004333 -1179.65518593620 -0.000000002658 -1179.65518593647 -0.000000000271 -1179.65518593648 -0.000000000012 -1179.65518593649 -0.000000000007 -1179.65518593652 -0.000000000031 -1179.65518594 26 1.176799949168e+03 -6.102315181382e+03 2.080039019682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08222728e+00 9.92266034e-01 1.82371437e+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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 -0.031275155 0.029497425 0.043597128 -0.029077993 0.014401553 -0.033973135 -0.013096063 -0.012520881 0.054103394 0.026114474 0.003402390 -0.041268607 0.034879772 -0.034656861 0.025263923 0.036340501 0.016560011 -0.036409835 -0.065766240 -0.006883509 0.009033528 0.045526489 -0.036316875 -0.022325436 -0.013044709 0.001576956 0.025220014 0.008387526 0.002375539 -0.035202823 0.020780939 0.046936206 0.025908437 -0.000225050 -0.016085510 -0.012695024 -0.001056937 0.008174458 -0.007554219 -0.007801357 -0.006199920 -0.008106952 0.005247136 0.008300519 0.008106666 -0.012995588 -0.007207147 0.013107787 0.011612062 -0.008050630 0.004174094 -0.019270262 0.000255608 0.000637736 -0.003107980 -0.003283135 0.004945539 0.006936271 -0.005216762 -0.005278112 0.000237015 0.005148782 -0.003328635 0.011084940 -0.000159227 -0.001717999 -0.004601032 -0.003826081 0.002705587 -0.005828757 0.003777090 -0.008943056 0.065766240 0.021633138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.69714472738 -1179.69726661035 -0.000121882971 -1179.69725545777 0.000011152583 -1179.69726821217 -0.000012754402 -1179.69726838826 -0.000000176089 -1179.69726849409 -0.000000105828 -1179.69726850968 -0.000000015589 -1179.69726851007 -0.000000000399 -1179.69726851060 -0.000000000526 -1179.69726851066 -0.000000000062 -1179.69726851071 -0.000000000045 -1179.69726851071 -0.000000000005 -1179.69726851 12 1.175291963172e+03 -6.093829624050e+03 2.077235732541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.874438 -18.873318 -18.873068 -18.869305 -18.865376 -18.863511 -18.848591 -18.834446 -18.833990 -18.805911 -14.279650 -14.278122 -14.272064 -14.267956 -14.130442 -10.114862 -10.078079 -10.031492 -10.006414 -1.195145 -1.178457 -1.173504 -1.162264 -1.057148 -1.035918 -1.033700 -1.027322 -1.001828 -0.979526 -0.947281 -0.868341 -0.757987 -0.740712 -0.702535 -0.700355 -0.641338 -0.592939 -0.568320 -0.563662 -0.562452 -0.544811 -0.537053 -0.521324 -0.513971 -0.513637 -0.507460 -0.502894 -0.502440 -0.495537 -0.484296 -0.471049 -0.465676 -0.458565 -0.446203 -0.434315 -0.397084 -0.374892 -0.340807 -0.340034 -0.330978 -0.325417 -0.320096 -0.313718 -0.312938 -0.307117 -0.306208 -0.303186 -0.300032 -0.295755 -0.288853 -0.274418 -0.269199 -0.194835 -0.190940 -0.182943 -0.139413 -0.088594 -0.047384 -0.029350 -0.025044 -0.017016 0.005586 0.039804 0.049994 0.060444 0.068172 0.082512 0.096469 0.103613 0.104665 0.116808 0.122922 0.129792 0.150750 0.170553 0.190700 0.192417 0.195750 0.205484 0.215185 0.251579 0.258042 0.260507 0.266551 0.276308 0.305034 0.308623 0.325461 0.335849 0.361556 0.388506 0.404868 0.413848 0.422073 0.423545 0.438762 0.443427 0.452840 0.478614 0.484746 0.489175 0.501744 0.504832 0.513175 0.529458 0.535006 0.549734 0.559732 0.569375 0.580132 0.591699 0.599046 0.618022 0.626760 0.636147 0.642016 0.667457 0.676326 0.690740 0.709825 0.720382 0.728771 0.741354 0.749474 0.764126 0.781091 0.785758 0.796108 0.805963 0.810703 0.831187 0.834975 0.865910 0.881312 0.883519 0.907551 0.923379 0.942539 0.999236 1.010841 1.043611 1.066869 1.074055 1.110403 1.132430 1.138103 1.173703 1.216187 1.284925 1.368163 1.438136 1.528383 1.563035 1.573292 1.624306 1.657103 1.666994 1.674397 1.700829 1.770828 1.810790 22.315221 22.368004 22.500995 22.559740 31.164928 31.195715 31.230051 31.233526 31.410678 41.385916 41.393368 41.412268 41.424553 41.439657 41.479819 41.481698 41.502008 41.522710 41.552626 29.116114 29.115891 29.115839 29.115987 29.115527 29.116177 29.115928 29.116216 29.116196 29.116703 22.047289 22.047292 22.047309 22.049422 22.046857 15.957005 15.957716 15.956360 15.956081 2.435482 2.580743 2.574950 2.464117 2.518801 2.828342 2.825436 2.829845 2.787915 2.830611 2.080215 1.922458 1.680238 1.968027 2.395761 2.382340 1.996912 2.188880 2.511412 2.354810 2.170740 2.099238 1.997078 1.881112 2.041314 2.147135 1.869079 2.537428 2.535900 2.518904 1.855907 2.080438 1.950681 1.754511 1.961388 1.836841 1.656549 2.336599 2.397577 2.405587 2.544147 2.518323 2.427719 2.446668 2.449969 2.570729 2.437062 2.541119 2.541583 2.569809 2.226379 2.586043 2.369225 2.850262 2.856123 2.876897 2.869725 2.319631 2.999223 2.923250 3.768240 3.326245 1.690929 1.965434 2.115345 2.062237 2.399830 3.086736 3.099159 2.544133 2.598944 2.859582 1.900206 2.206644 2.484077 2.266862 2.924015 2.610153 3.336039 2.969950 1.959030 2.215582 2.340199 2.071926 2.316328 2.152593 2.548979 2.153913 2.161331 2.792213 2.070320 2.078807 2.270763 2.198800 2.429826 2.454322 2.643069 2.220980 2.608822 2.220098 2.394345 2.361511 2.531955 2.481994 2.361237 2.374126 2.483420 2.418788 2.336575 2.345024 2.264515 2.407338 2.373721 2.512705 2.414209 2.530610 2.414788 2.331854 2.445419 2.432419 2.397259 2.637380 2.482668 2.556583 2.460968 2.543040 2.571794 2.699391 2.819213 2.613407 2.733120 2.745174 2.737877 2.663621 2.713365 2.869150 2.772974 2.720398 2.827526 2.959316 2.800828 3.008888 3.006347 2.949654 2.758172 3.387040 3.067125 3.692955 3.626618 3.527293 3.079582 4.063234 4.864129 4.958443 4.984888 4.956818 5.209034 5.274052 5.279172 5.258266 5.346958 5.409379 57.409247 57.415505 57.384216 57.389435 80.080036 80.076462 80.070222 80.069742 80.065208 105.851034 105.850138 105.853389 105.844146 105.847212 105.838885 105.839266 105.840776 105.838960 105.835684 1.175291963172D+03 PT12593.600S Tue May 2 01:16:47 2017 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 O O O O O O O O O O N N N N N C C C C H H H H H -0.164223 -0.099774 -0.139928 -0.086035 -0.139140 -0.110542 -0.153301 -0.156289 -0.391816 -0.192086 0.012477 0.104656 0.118524 0.109015 0.111662 0.335034 -0.499529 -0.485939 0.199505 0.328900 0.310341 0.290556 0.300065 0.397868 0.00000 -18.86351 -18.84859 -18.83445 -18.83399 -18.80591 -14.27965 -14.27812 -14.27206 -14.26796 -14.13044 -10.11486 -10.07808 -10.03149 -10.00641 -1.19514 -1.17846 -1.17350 -1.16226 -1.05715 -1.03592 -1.03370 -1.02732 -1.00183 -0.97953 -0.94728 -0.86834 -0.75799 -0.74071 -0.70254 -0.70036 -0.64134 -0.59294 -0.56832 -0.56366 -0.56245 -0.54481 -0.53705 -0.52132 -0.51397 -0.51364 -0.50746 -0.50289 -0.50244 -0.49554 -0.48430 -0.47105 -0.46568 -0.45856 -0.44620 -0.43432 -0.39708 -0.37489 -0.34081 -0.34003 -0.33098 -0.32542 -0.32010 -0.31372 -0.31294 -0.30712 -0.30621 -0.30319 -0.30003 -0.29576 -0.28885 -0.27442 -0.26920 -0.19483 -0.19094 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13277 0.85876 0.99342 0.94261 1.01724 1.16190 1.10315 0.32816 0.33524 0.31009 1.13282 0.85866 1.00218 0.93588 1.00474 1.08986 1.17310 0.22814 0.33730 0.35411 1.13281 0.85870 0.99908 0.93878 1.27216 1.00707 0.99256 0.39346 0.25928 0.29398 1.13283 0.85868 1.00254 0.93934 1.05030 1.31679 0.90018 0.32997 0.39852 0.17260 1.13282 0.85872 1.00042 0.93534 0.94088 1.13139 1.19742 0.20154 0.36485 0.37018 1.13282 0.85871 1.00109 0.93604 1.19487 0.95706 1.11771 0.34383 0.22685 0.35749 1.13277 0.85877 0.99466 0.92569 0.86587 1.34679 1.07691 0.18843 0.41634 0.36995 1.13276 0.85878 0.99380 0.92542 1.11910 1.06492 1.10807 0.30782 0.28759 0.38533 1.13236 0.85938 0.95509 0.88544 1.09301 1.19107 1.16474 0.31419 0.42589 0.38084 1.13256 0.85911 0.97940 0.85819 1.17755 1.08581 1.10751 0.37683 0.38573 0.25098 1.15925 0.83105 0.82596 0.68324 0.94447 0.86760 1.22492 0.04224 0.02328 0.40340 1.15969 0.83053 0.90194 0.60509 0.97386 0.97538 0.95226 0.26140 0.18093 0.03330 1.15969 0.83055 0.90135 0.60280 0.95018 0.97842 0.97623 0.02007 0.25367 0.21645 1.15971 0.83052 0.90303 0.59767 0.97622 0.95278 0.96977 0.18782 0.06503 0.23256 1.15971 0.83064 0.91375 0.51474 0.96096 0.93999 0.99528 0.06976 0.17404 0.27999 1.17475 0.81353 0.77867 0.48118 0.81161 0.76714 0.83015 -0.01428 -0.00964 0.00281 1.17422 0.81425 0.73139 0.67558 0.78049 1.01333 0.88103 0.02501 0.25702 0.11628 1.17424 0.81422 0.73665 0.67530 0.89594 0.86467 0.91369 0.13771 0.11630 0.13867 1.17467 0.81405 0.81684 0.19086 0.78031 0.74934 0.89748 0.07320 0.15180 0.10356 0.49175 0.18563 0.50211 0.21154 0.50198 0.21599 0.50023 0.19566 0.46801 0.13471 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 O O O O O O O O O O N N N N N C C C C H H H H H -0.183339 -0.116797 -0.147883 -0.101734 -0.133546 -0.126466 -0.176203 -0.183579 -0.401996 -0.213671 -0.005412 0.125623 0.110601 0.124895 0.161134 0.364082 -0.468607 -0.467380 0.247875 0.322621 0.286356 0.282030 0.304109 0.397287 0.00000 -1.09815781e+00 1.11344511e+00 1.54557232e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7912 2.8301 3.9285 5.5887 -111.8887 -119.6093 -106.4578 -10.9154 1.4320 -1.2356 0.7633 -6.9574 6.1941 -10.9154 1.4320 -1.2356 -45.3482 21.5642 4.2386 -1.4415 38.6639 -30.8672 -10.4197 2.8798 -11.2125 11.0865 -2877.2754 -1455.3359 -729.4869 -172.4403 116.6257 -103.0662 63.0119 18.4437 72.3132 -689.1079 -581.5532 -351.6282 -39.5795 46.3083 -5.4175 0 -1179.6972685 5.915E-9 5.817E-5 0.5674607,-5.1726213,4.6051605,-8.1153145,1.064658,-0.9186197 C01 [X(C4H5N5O10)] -1.0981578 1.1134451 1.5455723 @ -0.000036082 0.000082491 0.000044720 0.000020472 0.000016067 0.000007553 -0.000047515 0.000032312 -0.000045560 -0.000010789 0.000005354 0.000047473 0.000042530 -0.000012711 -0.000006910 -0.000056612 -0.000112393 0.000013588 0.000072400 0.000036869 0.000012306 -0.000040690 0.000017476 -0.000000665 -0.000003701 0.000034666 -0.000010534 -0.000003806 0.000010784 0.000030044 -0.000002177 0.000012358 -0.000018404 0.000073375 -0.000159006 -0.000099602 -0.000068910 0.000039605 0.000054955 0.000253576 0.000075133 0.000079675 -0.000050695 -0.000053247 0.000020261 -0.000195852 0.000022859 -0.000128306 0.000065072 0.000003021 0.000015911 -0.000006834 -0.000014565 0.000002312 0.000030402 -0.000026528 -0.000020790 -0.000014938 -0.000000791 0.000018127 -0.000008296 -0.000017919 -0.000007307 -0.000008352 0.000001475 -0.000010182 -0.000002306 0.000004850 0.000001065 -0.000000271 0.000001841 0.000000272 278.0702999999999 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000029830 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C4H5N5O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0702999999999 0 1 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6420.inp" -scrdir="/scratch/" chk=000029830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 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 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 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 (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| 0.000267 0.000083 0.102341 0.035042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.6046262392 200 476 200 72 72 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 24 24 24 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 0 278.0702999999999 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123021 0.000000 4.194451 4.178008 0.000000 2.288878 3.153592 4.441847 0.000000 4.526425 2.289142 3.040228 3.244077 0.000000 3.150576 4.518874 2.290271 3.113205 3.244822 0.000000 5.324057 3.759703 6.122758 5.797101 5.780855 6.995713 0.000000 5.244516 2.929775 4.403168 5.461629 4.293301 5.810095 2.296821 0.000000 4.230491 5.238720 7.447149 5.123463 7.080655 7.171844 3.811132 5.517138 0.000000 3.157186 3.182185 5.976869 3.119738 4.963112 5.566692 3.579392 4.506661 2.330487 0.000000 3.233324 2.979069 4.201269 4.110054 4.440442 4.839331 2.306935 2.325251 3.663074 2.890383 0.000000 1.283664 3.078319 3.673842 1.267118 3.324898 2.654395 5.135475 4.747259 4.658802 2.953031 3.150806 0.000000 3.675037 1.272352 3.079160 2.699844 1.277004 3.336282 4.604271 3.382240 5.843806 3.797070 3.228127 2.527069 0.000000 3.123145 3.693161 1.279280 3.236340 2.642075 1.273047 5.965923 4.601871 6.698827 5.109582 3.879813 2.513437 2.528329 0.000000 4.601714 2.974924 4.854179 5.069096 4.725927 5.868204 1.282534 1.283573 4.261533 3.528948 1.439231 4.304525 3.582222 4.773501 0.000000 2.398364 2.407661 2.408757 2.431561 2.428405 2.449436 4.581961 3.572322 5.288549 3.600425 2.566549 1.564484 1.569056 1.579335 3.486314 0.000000 2.821333 2.988480 2.784789 3.709054 3.640038 3.574253 3.615236 2.700080 4.810252 3.705621 1.449674 2.608179 2.636576 2.526439 2.470494 1.556332 0.000000 3.112240 3.997248 5.336333 4.394430 5.578192 5.547047 2.655848 3.626046 2.387759 2.479537 1.462826 3.472598 4.331885 4.820991 2.466362 3.511149 2.589306 0.000000 3.245001 3.904759 6.157982 3.970370 5.701832 5.955597 3.117559 4.408617 1.388022 1.244612 2.497345 3.444908 4.459495 5.410549 3.232164 3.946142 3.571424 1.534263 0.000000 3.867499 3.213528 2.451841 4.524822 3.614017 3.931862 3.779796 2.228320 5.709791 4.603285 2.087467 3.525485 2.820914 2.708328 2.518923 2.149455 1.104144 3.424706 4.485625 0.000000 2.574981 4.020528 2.914375 4.063041 4.428866 3.486420 4.320836 3.632370 4.960180 4.210506 2.090725 2.820462 3.540252 2.644624 3.297173 2.144920 1.104335 2.735105 3.882117 1.792790 0.000000 2.553801 4.605833 5.176761 4.340655 5.833652 5.159808 3.711353 4.375567 2.799226 3.027617 2.090517 3.286282 4.668318 4.594237 3.356992 3.524513 2.665478 1.103879 2.148261 3.608859 2.370068 0.000000 4.159889 4.784238 6.123159 5.484525 6.487251 6.550121 2.409207 3.830622 2.477806 3.269397 2.115941 4.571090 5.236050 5.755457 2.618987 4.492939 3.362817 1.102061 2.156539 3.991926 3.457142 1.792071 0.000000 4.666935 5.535730 8.068407 5.232863 7.394562 7.607030 4.466393 6.184707 0.995422 2.440846 4.430438 4.999886 6.204456 7.228408 4.965865 5.794802 5.530156 3.272050 1.969701 6.451850 5.741462 3.664855 3.444986 0.000000 C4H5N5O10 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 0 278.0702999999999 AuxInfo=1/0/N:18,17,19,16,11,12,13,14,15,9,10,1,4,2,5,3,6,7,8/E:(6,7,8)(12,13,14,15,16,17)(18,19)/CRV:3.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:24O1O1O1O1O1O1O1O1OO1NNNNNCCCC3HHHHH/rB:;;;;;;;;;;s1s4;s2s5;s3s6;s7s8s11;s12s13s14;s11s16;s11;s9s10s18;s17;s17;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5709375 0.3297510 0.2716837 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= 7750 NPrTT= 41455 LenC2= 6951 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.34D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 196 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1178.63215159107 -1178.13114461212 0.501006978954 -1165.92534500858 12.205799603532 -1177.52425583209 -11.598910823511 -1179.06258848044 -1.538332648347 -1177.30505439870 1.757534081741 -1179.23279047466 -1.927736075961 -1179.42471360547 -0.191923130804 -1179.42445273840 0.000260867064 -1179.58735244594 -0.162899707537 -1179.65067751429 -0.063325068355 -1179.68149386302 -0.030816348726 -1179.69471228098 -0.013218417961 -1179.69644559388 -0.001733312897 -1179.69711924452 -0.000673650647 -1179.69715916117 -0.000039916651 -1179.69716459573 -0.000005434554 -1179.69716923005 -0.000004634318 -1179.69699432139 0.000174908655 -1179.69717066250 -0.000176341106 -1179.69718226670 -0.000011604202 -1179.69718459195 -0.000002325246 -1179.69718453868 0.000000053264 -1179.69718467174 -0.000000133055 -1179.69718468255 -0.000000010811 -1179.69718468918 -0.000000006637 -1179.69718469012 -0.000000000939 -1179.69718469019 -0.000000000062 -1179.69718469021 -0.000000000025 -1179.69718469025 -0.000000000034 -1179.69718469 30 1.175292452406e+03 -6.093830255723e+03 2.077235992387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082692. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.23D-14 1.33D-09 XBig12= 4.87D+02 9.30D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.23D-14 1.33D-09 XBig12= 1.27D+03 1.22D+01. 72 vectors produced by pass 2 Test12= 1.23D-14 1.33D-09 XBig12= 2.99D+00 1.81D-01. 72 vectors produced by pass 3 Test12= 1.23D-14 1.33D-09 XBig12= 6.74D-03 6.79D-03. 72 vectors produced by pass 4 Test12= 1.23D-14 1.33D-09 XBig12= 2.70D-06 1.47D-04. 28 vectors produced by pass 5 Test12= 1.23D-14 1.33D-09 XBig12= 3.40D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 1.33D-09 XBig12= 8.55D-14 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.884 3.217 120.508 -0.689 1.912 100.282 380.831 7.541 299.237 15.238 6.062 262.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.600S Wed May 3 01:27:52 2017 -18.87444 -18.87332 -18.87305 -18.86929 -18.86535 -18.86349 -18.84859 -18.83444 -18.83399 -18.80590 -14.27966 -14.27811 -14.27205 -14.26796 -14.13046 -10.11486 -10.07808 -10.03149 -10.00642 -1.19514 -1.17846 -1.17349 -1.16227 -1.05714 -1.03592 -1.03370 -1.02731 -1.00183 -0.97952 -0.94729 -0.86834 -0.75799 -0.74072 -0.70254 -0.70035 -0.64134 -0.59294 -0.56831 -0.56366 -0.56245 -0.54481 -0.53706 -0.52132 -0.51397 -0.51363 -0.50746 -0.50290 -0.50244 -0.49553 -0.48429 -0.47105 -0.46568 -0.45857 -0.44620 -0.43432 -0.39709 -0.37489 -0.34080 -0.34003 -0.33097 -0.32541 -0.32009 -0.31371 -0.31294 -0.30711 -0.30621 -0.30318 -0.30002 -0.29575 -0.28886 -0.27442 -0.26920 -0.19483 -0.19094 -0.18294 -0.13942 -0.08859 -0.04737 -0.02934 -0.02504 -0.01702 0.00559 0.03980 0.04999 0.06045 0.06817 0.08253 0.09649 0.10362 0.10466 0.11681 0.12291 0.12980 0.15076 0.17057 0.19071 0.19240 0.19575 0.20549 0.21522 0.25161 0.25808 0.26057 0.26663 0.27635 0.30506 0.30865 0.32550 0.33587 0.36157 0.38853 0.40488 0.41387 0.42209 0.42357 0.43878 0.44345 0.45286 0.47862 0.48478 0.48920 0.50175 0.50486 0.51320 0.52947 0.53500 0.54974 0.55975 0.56937 0.58014 0.59171 0.59905 0.61803 0.62677 0.63615 0.64201 0.66747 0.67633 0.69075 0.70984 0.72037 0.72878 0.74133 0.74946 0.76413 0.78109 0.78572 0.79610 0.80596 0.81071 0.83118 0.83498 0.86592 0.88130 0.88350 0.90755 0.92340 0.94252 0.99921 1.01084 1.04360 1.06686 1.07407 1.11040 1.13243 1.13810 1.17370 1.21619 1.28494 1.36817 1.43813 1.52840 1.56305 1.57330 1.62430 1.65711 1.66701 1.67440 1.70085 1.77083 1.81082 22.31522 22.36801 22.50099 22.55974 31.16493 31.19572 31.23005 31.23354 31.41067 41.38592 41.39338 41.41228 41.42456 41.43966 41.47983 41.48170 41.50202 41.52272 41.55263 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 O O O O O O O O O O N N N N N C C C C H H H H H -0.183379 -0.116762 -0.147876 -0.101746 -0.133574 -0.126478 -0.176218 -0.183566 -0.402012 -0.213698 -0.005452 0.125507 0.110410 0.124798 0.161163 0.364650 -0.468664 -0.467368 0.247895 0.322616 0.286322 0.282054 0.304098 0.397281 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 O O O O O O O O O O N N N N N C C C C -0.183379 -0.116762 -0.147876 -0.101746 -0.133574 -0.126478 -0.176218 -0.183566 -0.004731 -0.213698 -0.005452 0.125507 0.110410 0.124798 0.161163 0.364650 0.140274 0.118784 0.247895 0.00000 -1.10042927e+00 -8.08687758e-01 -1.72326398e+00 1.51884018e+02 3.21739755e+00 1.20507987e+02 -6.88501888e-01 1.91241279e+00 1.00282171e+02 -11.3669 -8.1238 -0.0008 0.0006 0.0008 2.3770 5.4931 34.4201 48.8298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.6818 34.3699 48.7446 60.5684 79.5615 80.9018 90.7638 104.6875 112.6456 138.4778 148.8647 163.7713 192.8787 201.8231 242.5352 310.8076 327.7807 338.9522 347.6715 354.1095 377.5068 408.0291 475.8266 487.9925 538.9428 552.1284 562.5514 618.8429 639.2442 649.0628 660.4708 674.6807 700.5230 718.0983 755.6250 764.6491 800.9269 845.0557 855.9079 928.1086 954.3170 1050.9338 1063.1308 1091.1046 1148.4775 1153.1504 1161.5159 1210.9379 1224.0729 1273.6931 1319.6878 1343.1790 1364.6781 1380.1196 1404.1558 1421.2434 1436.9326 1445.0261 1449.0869 1453.6729 1680.8122 3022.2924 3034.5365 3085.9732 3101.8025 3524.9164 13.5865 9.6002 7.4100 13.0932 12.4328 13.1455 11.5758 14.9148 12.5125 13.6650 13.3754 11.9486 12.0127 11.5620 8.3214 7.8576 12.5524 3.7277 6.4740 14.1420 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