Gaussian 09 GINC-KIMIK2073 CBGUSER 000140352 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2970.inp" -scrdir="/scratch/" chk=000140352.chk nprocshared=4 mem=3GB #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 000140352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 3 8 8 4 5 10 6 11 12 6 13 14 7 15 16 9 17 18 19 1.4581 1.3585 1.2237 1.5435 1.5435 1.1009 1.5129 1.0942 1.0952 1.5128 1.0951 1.0941 1.3335 1.0833 1.0834 1.4986 1.093 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 6 6 13 4 4 5 6 6 15 1 1 2 8 8 8 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 7 7 15 16 16 2 9 9 17 18 19 18 19 19 115.0327 114.8205 114.8096 110.2156 91.2118 113.0549 111.6331 84.2997 114.3308 115.2339 116.8439 115.6259 108.9523 84.3012 114.9899 114.2354 115.7856 117.0074 108.9483 93.6118 133.1902 133.1966 120.3311 120.3296 119.3393 126.8535 109.0956 124.0509 109.8591 109.8696 109.3425 110.661 108.5248 108.5481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 11 11 12 12 3 3 13 13 14 14 4 4 5 5 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 4 5 10 2 9 6 11 12 6 11 12 6 11 12 6 13 14 6 13 14 6 13 14 5 7 5 7 5 7 4 7 4 7 4 7 15 16 15 16 17 18 19 17 18 19 -68.0803 -171.9354 60.9773 0.006 -179.9821 -137.2089 105.8608 -21.5222 -19.0321 -135.9623 96.6547 95.1573 -21.773 -149.156 137.2195 21.3829 -105.6804 19.0333 -96.8034 136.1334 -96.4197 147.7437 20.6804 19.4701 -160.926 133.8976 -46.4986 -95.8257 83.7782 -19.4694 160.9267 95.5734 -84.0305 -133.8097 46.5864 -179.7335 0.2752 -0.2758 179.7329 -60.9231 61.0435 -179.9224 119.0884 -118.945 0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2663 LenP2D= 9613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00481 0.00778 0.00967 0.02249 0.02601 0.02969 0.03059 0.03874 0.04278 0.04578 0.05054 0.05105 0.05637 0.06179 0.06477 0.07432 0.07477 0.07541 0.07815 0.09115 0.10328 0.15929 0.15999 0.16069 0.16103 0.16564 0.22386 0.23728 0.24449 0.24961 0.26651 0.26971 0.28060 0.29809 0.30168 0.32804 0.33606 0.34199 0.34296 0.34327 0.34449 0.34500 0.34626 0.34953 0.35590 0.35699 0.38454 0.49112 0.60010 0.89656 RFO step: Lambda=-1.62267057D-07. 1 2 3 0.00219017 0.00000364 0.00000000 0.00000297 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.79529 2.65311 2.36408 2.96181 2.94407 2.08284 2.90783 2.08138 2.09070 2.90982 2.08962 2.08259 2.54933 2.07156 2.07139 2.85975 2.08590 2.08572 2.07746 2.03145 2.03554 1.96064 1.90657 1.57147 1.96778 2.00627 1.52442 2.04074 1.94057 2.06341 1.96518 1.90513 1.52961 1.93432 2.04747 1.96769 2.05687 1.90431 1.60206 2.33913 2.33650 2.12078 2.12015 2.04224 2.14696 1.92503 2.21120 1.92183 1.92287 1.91467 1.87203 1.91593 1.91612 -1.50596 2.99811 0.75035 0.00526 -3.13689 -2.24336 1.93683 -0.26699 -0.23307 -2.33607 1.74330 1.81313 -0.28987 -2.49369 2.30982 0.32941 -1.87326 0.23286 -1.74756 2.33296 -1.77884 2.52393 0.32127 0.23598 -2.80071 2.31839 -0.71830 -1.71657 1.52992 -0.23738 2.79958 1.71091 -1.53531 -2.32901 0.70795 3.07095 -0.07612 0.07505 -3.07203 -1.03280 1.02860 3.13994 2.10821 -2.11358 -0.00223 -0.00018 -0.00002 0.00017 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00062 -0.00018 0.00039 -0.00004 -0.00009 0.00007 0.00012 -0.00005 0.00015 0.00016 0.00005 0.00002 -0.00006 0.00002 0.00004 -0.00004 0.00003 0.00004 -0.00007 0.00030 0.00031 0.00032 0.00022 0.00009 -0.00064 -0.00035 0.00000 0.00008 -0.00014 0.00050 -0.00058 0.00009 0.00000 0.00027 -0.00007 -0.00026 0.00004 0.00002 -0.00005 0.00005 0.00007 0.00006 0.00003 -0.00009 0.00002 0.00017 -0.00019 -0.00018 -0.00013 -0.00018 -0.00016 0.00033 0.00032 -0.00286 -0.00332 -0.00329 0.00070 0.00076 -0.00041 -0.00100 -0.00106 0.00008 -0.00051 -0.00057 -0.00040 -0.00100 -0.00105 0.00038 0.00062 0.00041 -0.00008 0.00017 -0.00005 0.00067 0.00092 0.00071 -0.00010 -0.00073 0.00011 -0.00052 0.00013 -0.00051 0.00010 0.00073 0.00036 0.00099 0.00017 0.00080 0.00070 0.00053 -0.00017 -0.00034 -0.00020 -0.00058 -0.00038 -0.00014 -0.00052 -0.00032 -0.00020 0.00001 -0.00007 0.00003 -0.00007 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 -0.00012 0.00000 -0.00002 -0.00001 0.00009 -0.00006 0.00002 0.00006 -0.00008 0.00008 -0.00005 0.00002 0.00015 0.00001 0.00005 -0.00019 -0.00003 0.00003 -0.00017 0.00009 -0.00001 0.00005 0.00000 -0.00007 0.00006 0.00004 0.00005 0.00007 -0.00011 -0.00013 0.00009 0.00004 0.00006 0.00008 0.00012 -0.00014 -0.00011 -0.00002 -0.00116 -0.00104 -0.00104 -0.00026 -0.00027 -0.00016 -0.00027 -0.00036 -0.00019 -0.00030 -0.00039 -0.00028 -0.00038 -0.00047 0.00009 0.00011 0.00019 0.00019 0.00021 0.00029 0.00015 0.00017 0.00025 0.00019 -0.00013 0.00039 0.00007 0.00020 -0.00012 -0.00020 0.00012 -0.00037 -0.00005 -0.00034 -0.00002 -0.00007 0.00053 -0.00051 0.00008 -0.00038 -0.00046 -0.00036 -0.00039 -0.00047 -0.00037 -0.00082 -0.00017 0.00032 -0.00001 -0.00016 0.00008 0.00005 -0.00006 0.00013 0.00015 0.00004 -0.00002 -0.00009 0.00001 0.00002 -0.00016 0.00003 0.00002 -0.00009 0.00039 0.00025 0.00034 0.00029 0.00001 -0.00056 -0.00040 0.00002 0.00023 -0.00014 0.00055 -0.00078 0.00006 0.00004 0.00010 0.00002 -0.00027 0.00010 0.00001 -0.00012 0.00011 0.00011 0.00011 0.00009 -0.00020 -0.00011 0.00027 -0.00015 -0.00012 -0.00005 -0.00006 -0.00030 0.00022 0.00030 -0.00402 -0.00436 -0.00432 0.00044 0.00049 -0.00057 -0.00127 -0.00141 -0.00012 -0.00081 -0.00096 -0.00068 -0.00138 -0.00152 0.00047 0.00073 0.00060 0.00011 0.00037 0.00025 0.00082 0.00108 0.00096 0.00009 -0.00086 0.00051 -0.00045 0.00032 -0.00063 -0.00010 0.00085 -0.00001 0.00094 -0.00017 0.00078 0.00063 0.00105 -0.00068 -0.00026 -0.00058 -0.00104 -0.00074 -0.00053 -0.00099 -0.00069 2.79447 2.65294 2.36440 2.96179 2.94391 2.08292 2.90788 2.08131 2.09082 2.90996 2.08966 2.08257 2.54924 2.07157 2.07140 2.85959 2.08593 2.08574 2.07738 2.03185 2.03579 1.96099 1.90686 1.57148 1.96722 2.00587 1.52444 2.04097 1.94043 2.06396 1.96440 1.90519 1.52965 1.93442 2.04749 1.96742 2.05697 1.90433 1.60194 2.33924 2.33661 2.12089 2.12025 2.04204 2.14685 1.92529 2.21104 1.92171 1.92283 1.91461 1.87174 1.91614 1.91642 -1.50998 2.99374 0.74602 0.00570 -3.13640 -2.24393 1.93556 -0.26840 -0.23319 -2.33689 1.74234 1.81245 -0.29125 -2.49521 2.31029 0.33014 -1.87266 0.23296 -1.74718 2.33321 -1.77802 2.52502 0.32222 0.23608 -2.80157 2.31890 -0.71875 -1.71625 1.52929 -0.23748 2.80043 1.71090 -1.53437 -2.32918 0.70873 3.07158 -0.07507 0.07436 -3.07229 -1.03338 1.02756 3.13921 2.10768 -2.11457 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000030 0.007216 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703609e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 3 8 8 4 5 10 6 11 12 6 13 14 7 15 16 9 17 18 19 1.4792 1.404 1.251 1.5673 1.5579 1.1022 1.5388 1.1014 1.1063 1.5398 1.1058 1.1021 1.349 1.0962 1.0961 1.5133 1.1038 1.1037 1.0993 -DE/DX = -0.0002|-DE/DX = 0.0|-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|-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 = -0.0001|-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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 6 6 13 4 4 5 6 6 15 1 1 2 8 8 8 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 7 7 15 16 16 2 9 9 17 18 19 18 19 19 116.3937 116.628 112.3367 109.2385 90.0385 112.7455 114.9509 87.3426 116.9258 111.1863 118.225 112.5965 109.1562 87.6403 110.8283 117.3115 112.7404 117.8501 109.1092 91.7915 134.0224 133.8713 121.5119 121.4758 117.0116 123.0119 110.2958 126.6923 110.1128 110.1724 109.7028 107.2597 109.7744 109.7854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 11 11 12 12 3 3 13 13 14 14 4 4 5 5 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 4 5 10 2 9 6 11 12 6 11 12 6 11 12 6 13 14 6 13 14 6 13 14 5 7 5 7 5 7 4 7 4 7 4 7 15 16 15 16 17 18 19 17 18 -86.2851 171.779 42.9919 0.3014 -179.7304 -128.5349 110.9719 -15.2973 -13.354 -133.8471 99.8836 103.8845 -16.6086 -142.8778 132.3429 18.8736 -107.3298 13.3416 -100.1277 133.6689 -101.9199 144.6107 18.4073 13.5209 -160.4688 132.8342 -41.1555 -98.3524 87.6579 -13.6008 160.4043 98.0282 -87.9668 -133.4423 40.5627 175.9524 -4.3615 4.2998 -176.0141 -59.175 58.9343 179.9054 120.7916 -121.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.310151 0.000000 1.458053 2.730833 0.000000 2.529352 3.051277 1.543475 0.000000 2.529240 4.258584 1.543524 2.205798 0.000000 3.310954 4.392054 2.051145 1.512860 1.512765 0.000000 4.643864 5.585463 3.359995 2.613140 2.613115 1.333506 0.000000 1.358465 1.223667 2.376461 3.062146 3.752094 4.231862 5.531451 0.000000 2.328815 2.407678 3.684056 4.404121 4.848076 5.510493 6.823909 1.498639 0.000000 2.108833 2.731636 1.100878 2.219254 2.201654 2.625747 3.772010 2.678125 4.047929 0.000000 3.203047 2.924284 2.229613 1.094184 3.113826 2.231807 3.019246 3.358478 4.786465 2.454978 0.000000 2.677794 3.200784 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-0.07121 0.36155 0.57829 0.23355 0.42035 0.19666 0.01176 -0.33400 -0.38222 -0.28691 0.17016 0.12764 -0.18946 -0.55089 0.17193 -0.00898 0.00889 -0.24056 -0.16212 -0.09351 0.16410 -0.44800 -0.08437 -0.55601 0.39497 -0.19818 0.17869 -0.31420 -0.11947 -0.93314 -0.97197 0.84941 -0.58796 0.29865 0.19434 0.00480 0.12813 -0.46909 -0.79552 2.02652 0.18678 -0.27790 0.09004 -0.06887 -0.21987 -0.40502 -0.28061 -0.28807 0.04038 -0.07252 0.00141 -0.00255 -0.06955 -0.11492 -0.01691 -0.00449 0.00725 -0.03812 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13235 0.85929 0.95200 0.87507 1.01403 1.19633 1.23588 0.14905 0.37544 0.43996 1.13248 0.85920 0.97425 0.84399 1.30428 1.06229 1.03280 0.43426 0.22737 0.35973 1.17447 0.81401 0.75327 0.53761 0.73287 0.88052 0.93352 -0.02562 0.06734 0.13807 1.17424 0.81419 0.73108 0.64276 0.86414 0.91896 0.91339 0.12680 0.18886 0.20997 1.17423 0.81414 0.72878 0.66445 0.85740 0.90284 0.93718 0.14396 0.12188 0.28166 1.17447 0.81401 0.75883 0.34027 0.93430 0.85618 0.76778 -0.11397 -0.13794 0.12873 1.17435 0.81418 0.74413 0.62439 0.93989 0.92881 0.78508 0.15686 0.30639 0.29290 1.17456 0.81406 0.81178 0.19275 0.86774 0.84662 0.76136 0.05105 0.07839 0.13415 1.17413 0.81428 0.72808 0.70374 0.89145 0.94188 0.93112 0.16784 0.21174 0.20512 0.51630 0.22576 0.51377 0.21952 0.50899 0.24887 0.50868 0.23951 0.51652 0.23723 0.51770 0.24842 0.51731 0.24453 0.50827 0.24829 0.50811 0.24644 0.50868 0.24857 -0.5210 1.6949 -0.4618 1.8323 -50.9319 -56.3981 -52.6141 3.8497 -2.8371 2.5047 2.3828 -3.0834 0.7006 3.8497 -2.8371 2.5047 16.8676 1.1641 3.5860 -12.5628 12.0437 -3.1961 6.1365 0.9362 -1.4373 0.4732 -1523.6740 -271.3416 -112.6235 7.3730 -4.7692 1.5037 0.0716 2.8175 -1.8379 -316.2552 -303.3966 -63.8780 17.3198 3.0139 -3.5928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334518 0.000000 1.479202 2.756949 0.000000 2.592818 3.417379 1.567320 0.000000 2.523260 4.292544 1.557934 2.210641 0.000000 3.362254 4.689933 2.144909 1.538759 1.539809 0.000000 4.708855 5.944592 3.468750 2.659491 2.658987 1.349046 0.000000 1.403965 1.251020 2.450620 3.344954 3.809291 4.460671 5.793742 0.000000 2.394822 2.473376 3.771103 4.643954 4.903772 5.688024 7.025154 1.513314 0.000000 2.115957 2.516903 1.102190 2.237664 2.256258 2.800059 3.981299 2.614108 4.046905 0.000000 3.330182 3.416187 2.287586 1.101417 3.127970 2.276833 3.073787 3.725428 5.116439 2.509122 0.000000 2.664349 3.617783 2.221225 1.106349 2.813687 2.213605 3.212670 3.351171 4.405760 3.081788 1.799124 0.000000 2.565282 4.719906 2.207943 2.811635 1.105781 2.215882 3.215313 3.966453 4.769708 3.096475 3.867815 3.025229 0.000000 3.244013 4.858688 2.284130 3.130100 1.102060 2.273996 3.064819 4.449303 5.535272 2.548342 3.879906 3.871296 1.798660 0.000000 5.348374 6.769654 4.141002 3.620622 2.995289 2.137184 1.096223 6.537879 7.718910 4.611319 4.105819 4.173734 3.432995 3.087526 0.000000 5.377235 6.335251 4.144804 2.996642 3.620480 2.136734 1.096131 6.320326 7.582699 4.604620 3.100638 3.429717 4.176015 4.098187 1.869405 0.000000 2.659571 3.180689 4.064491 4.684356 5.046725 5.709265 6.998584 2.158083 1.103810 4.586934 5.250124 4.197800 4.732522 5.817569 7.706216 7.511000 0.000000 2.658593 3.182826 4.061368 5.184455 4.970297 6.004025 7.343859 2.158770 1.103718 4.299625 5.770897 5.047712 4.737532 5.440770 7.910011 8.026311 1.777508 0.000000 3.339494 2.631647 4.588440 5.375502 5.853948 6.550487 7.879376 2.149524 1.099345 4.695576 5.672275 5.147623 5.812509 6.460215 8.629047 8.362604 1.802231 1.802276 0.000000 4.8522364 0.7768697 0.7237840 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2652 LenP2D= 9525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.361971989140 -422.348679850405 0.013292138735 -422.496464570389 -0.147784719984 -422.170994313696 0.325470256693 -422.570960969170 -0.399966655474 -422.596843909843 -0.025882940673 -422.597434213014 -0.000590303170 -422.597451934862 -0.000017721848 -422.597455768976 -0.000003834114 -422.597416352208 0.000039416768 -422.597416396047 -0.000000043839 -422.597416416286 -0.000000020238 -422.597416444402 -0.000000028116 -422.597416450839 -0.000000006438 -422.597416450983 -0.000000000143 -422.597416450996 -0.000000000014 -422.597416450998 -0.000000000002 -422.597416451 17 4.211786273354e+02 -1.867610009270e+03 5.835066947682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19652775. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04958813e-01 6.66822682e-01 -1.81680600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015379550 0.017471800 0.004340934 -0.012122866 -0.040290480 0.017778730 0.012244996 0.006068662 -0.004625900 -0.003349605 -0.013197036 0.017782480 0.003326447 0.002276741 0.015913155 -0.012462995 0.002811943 -0.022664928 -0.007187152 -0.002027588 0.002104609 0.032012242 0.022742762 -0.015222761 0.009429248 -0.004496409 -0.001500668 0.002376984 -0.003023621 0.000572480 0.000305238 -0.005756267 -0.001172901 0.001902494 0.004525978 -0.004992695 0.002320909 0.000246661 -0.006357912 -0.003641129 0.004785340 0.003011960 -0.008515416 0.003262500 0.001702528 -0.005462468 -0.006851717 -0.001709153 -0.000134364 0.006512534 -0.004982134 0.001087258 0.008048227 -0.000240652 0.003249729 -0.003110029 0.000262828 0.040290480 0.010888343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.608313755058 -422.608375257440 -0.000061502381 -422.608374467210 0.000000790230 -422.608375611904 -0.000001144694 -422.608375683480 -0.000000071576 -422.608375705403 -0.000000021923 -422.608375705665 -0.000000000261 -422.608375705687 -0.000000000022 -422.608375705694 -0.000000000007 -422.608375706 9 4.206025375453e+02 -1.847735696768e+03 5.739762438701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19650724. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 O O O O O O O O O O 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 -18.804293 -18.761411 -10.031246 -9.963974 -9.918865 -9.909547 -9.906892 -9.905041 -9.890237 -1.006928 -0.931044 -0.786001 -0.693192 -0.657243 -0.612954 -0.576079 -0.502799 -0.472219 -0.448343 -0.431319 -0.418384 -0.405362 -0.391853 -0.378808 -0.358998 -0.354403 -0.353540 -0.322030 -0.312687 -0.293742 -0.282958 -0.252489 -0.227455 -0.220695 -0.046973 -0.027832 0.063728 0.075731 0.095167 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1.11731 -0.36870 0.06241 -0.44066 0.67417 0.30905 -0.07295 0.43641 -0.49347 -0.01203 -0.12225 -0.36033 -0.21392 0.29003 0.15181 -0.38906 -0.09044 0.10792 0.06606 0.01001 -0.12578 -0.40089 0.09872 -0.08927 -0.40170 0.30005 -0.36407 0.24466 -0.27068 -0.05778 -0.29002 -0.12036 0.15518 -1.24384 -0.80127 -0.51590 0.55792 0.07492 -0.32511 0.15533 0.54256 -1.20743 1.80693 0.11828 -0.11702 -0.01507 -0.18160 -0.01766 -0.43836 -0.28244 -0.22698 0.04355 -0.06798 0.00133 -0.00083 -0.12765 -0.00097 -0.01455 0.00010 -0.00148 -0.03679 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13242 0.85927 0.95304 0.89232 0.98537 1.20263 1.22752 0.15514 0.41502 0.44355 1.13254 0.85916 0.97698 0.85747 1.30764 1.03965 1.02735 0.44451 0.26347 0.33679 1.17450 0.81407 0.75204 0.54270 0.73785 0.87215 0.91621 -0.02042 0.06003 0.14412 1.17430 0.81418 0.73132 0.65847 0.84642 0.91092 0.90906 0.13069 0.20036 0.20061 1.17429 0.81416 0.72895 0.67339 0.84570 0.89688 0.92905 0.14824 0.12945 0.27281 1.17453 0.81409 0.76052 0.35296 0.92473 0.84172 0.76107 -0.12045 -0.11293 0.12483 1.17437 0.81424 0.74213 0.63725 0.93000 0.91546 0.79098 0.15118 0.29707 0.30187 1.17470 0.81406 0.81389 0.22620 0.84079 0.81324 0.76735 0.05488 0.08618 0.12627 1.17417 0.81432 0.72691 0.71554 0.88976 0.93236 0.92345 0.17079 0.20635 0.20045 0.51375 0.22625 0.51110 0.22881 0.50512 0.26348 0.50483 0.25176 0.51234 0.23960 0.51197 0.26061 0.51179 0.25873 0.50322 0.24948 0.50308 0.24828 0.50544 0.24879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.266269 -0.245553 0.006749 -0.576339 -0.612909 0.478927 -0.754549 0.282462 -0.754096 0.260005 0.260088 0.231401 0.243412 0.248059 0.227418 0.229478 0.247302 0.248641 0.245775 0.00000 -1.17264387e-01 6.14276668e-01 -3.39118428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2981 1.5613 -0.8620 1.8082 -50.3534 -55.2074 -54.0763 4.8059 -4.4829 3.2521 2.8590 -1.9951 -0.8639 4.8059 -4.4829 3.2521 17.4614 0.7350 -0.4632 -10.5241 14.6790 -9.4807 3.7096 1.4887 -2.7362 1.2724 -1618.7180 -250.2401 -132.5315 11.7957 -33.7560 -4.7660 7.6584 -17.3318 6.4713 -331.0055 -333.8312 -66.4240 24.4170 -5.5059 -3.6009 0 -422.6083757 5.844E-9 6.925E-5 2.1255798,-1.4832932,-0.6422866,3.573079,-3.3329337,2.4178435 C01 [X(C7H10O2)] -0.1172644 0.6142767 -0.3391184 @ -0.000152844 -0.000100142 0.000096634 -0.000009965 -0.000151938 0.000086291 0.000157731 0.000123274 -0.000155270 -0.000013831 -0.000051934 0.000126643 0.000047132 -0.000017686 0.000071349 -0.000072890 -0.000018354 -0.000017623 0.000083074 0.000033716 -0.000032017 0.000041753 0.000222260 -0.000148624 0.000029529 -0.000081941 0.000061487 -0.000028097 -0.000030246 0.000013876 0.000020427 0.000012614 -0.000035169 -0.000016533 0.000030821 -0.000040865 0.000000400 -0.000003310 -0.000011408 0.000004185 -0.000001537 -0.000008444 -0.000013878 -0.000009516 -0.000002817 -0.000020102 0.000007913 0.000004184 -0.000013430 0.000022927 0.000001820 -0.000018407 0.000012252 -0.000015347 -0.000024254 0.000000826 0.000005301 116.0737 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000140352 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13681.inp" -scrdir="/scratch/" chk=000140352-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 000140352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000213 0.000075 0.158550 0.039529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.494208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.5485435371 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.334519 0.000000 1.479203 2.756950 0.000000 2.592818 3.417379 1.567319 0.000000 2.523259 4.292544 1.557934 2.210641 0.000000 3.362253 4.689933 2.144908 1.538758 1.539810 0.000000 4.708855 5.944592 3.468749 2.659490 2.658988 1.349046 0.000000 1.403965 1.251020 2.450620 3.344953 3.809290 4.460670 5.793741 0.000000 2.394822 2.473376 3.771103 4.643953 4.903772 5.688024 7.025153 1.513314 0.000000 2.115957 2.516903 1.102189 2.237664 2.256258 2.800059 3.981298 2.614108 4.046904 0.000000 3.330181 3.416187 2.287585 1.101417 3.127970 2.276833 3.073787 3.725428 5.116438 2.509122 0.000000 2.664349 3.617783 2.221225 1.106349 2.813688 2.213605 3.212670 3.351170 4.405759 3.081788 1.799124 0.000000 2.565282 4.719907 2.207943 2.811635 1.105781 2.215883 3.215313 3.966453 4.769707 3.096474 3.867815 3.025230 0.000000 3.244013 4.858689 2.284131 3.130100 1.102060 2.273996 3.064819 4.449303 5.535272 2.548342 3.879906 3.871297 1.798660 0.000000 5.348374 6.769655 4.141002 3.620622 2.995289 2.137184 1.096224 6.537879 7.718910 4.611319 4.105819 4.173735 3.432995 3.087526 0.000000 5.377235 6.335251 4.144803 2.996642 3.620480 2.136734 1.096130 6.320325 7.582698 4.604619 3.100638 3.429717 4.176015 4.098187 1.869405 0.000000 2.659571 3.180689 4.064492 4.684356 5.046725 5.709265 6.998584 2.158084 1.103810 4.586934 5.250124 4.197800 4.732522 5.817569 7.706217 7.511000 0.000000 2.658593 3.182826 4.061368 5.184455 4.970297 6.004024 7.343858 2.158770 1.103719 4.299625 5.770896 5.047711 4.737532 5.440770 7.910012 8.026311 1.777508 0.000000 3.339494 2.631647 4.588440 5.375501 5.853947 6.550486 7.879375 2.149524 1.099345 4.695575 5.672274 5.147622 5.812508 6.460215 8.629047 8.362603 1.802231 1.802276 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,4,5,6,8,3,2,1/E:(3,4)/CRV:1.3,5.3,6.3,8.1/rA:19OO1CCCC3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4s5;s6;s1s2;s8;s3;s4;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 4.8522354 0.7768698 0.7237841 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= 2775 NPrTT= 14080 LenC2= 2652 LenP2D= 9525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.379770037803 -422.335824935867 0.043945101936 -422.499178647941 -0.163353712073 -422.543667677623 -0.044489029683 -422.602727331142 -0.059059653519 -422.608032842191 -0.005305511049 -422.608296389092 -0.000263546900 -422.608325643960 -0.000029254868 -422.608331658421 -0.000006014461 -422.608391105904 -0.000059447483 -422.608391179232 -0.000000073328 -422.608391190412 -0.000000011179 -422.608391205185 -0.000000014773 -422.608391207011 -0.000000001826 -422.608391207149 -0.000000000138 -422.608391207173 -0.000000000023 -422.608391207175 -0.000000000002 -422.608391207 17 4.206024130311e+02 -1.847735420155e+03 5.739760723793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19650908. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19646000. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.35D+02 7.53D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 6.01D+01 2.71D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 1.59D-01 5.85D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 4.86D-05 1.25D-03. 32 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 3.42D-09 7.68D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 1.66D-13 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.523 -1.028 71.288 0.551 0.912 56.572 166.188 2.064 130.795 -1.506 -7.381 91.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382S 2017-07-13T16:22:35.000+02:00 -18.80430 -18.76142 -10.03126 -9.96398 -9.91887 -9.90955 -9.90689 -9.90504 -9.89024 -1.00693 -0.93105 -0.78600 -0.69319 -0.65724 -0.61295 -0.57608 -0.50280 -0.47222 -0.44835 -0.43132 -0.41839 -0.40537 -0.39185 -0.37881 -0.35900 -0.35440 -0.35354 -0.32203 -0.31269 -0.29374 -0.28296 -0.25249 -0.22746 -0.22070 -0.04697 -0.02784 0.06372 0.07573 0.09516 0.10004 0.11301 0.12244 0.13204 0.13744 0.13938 0.16061 0.16642 0.17446 0.17596 0.19130 0.20816 0.21865 0.23107 0.24734 0.25299 0.25465 0.26330 0.27531 0.28360 0.30378 0.31891 0.33742 0.35231 0.36731 0.38147 0.38916 0.42495 0.42908 0.45357 0.47619 0.48798 0.49423 0.52629 0.56452 0.60434 0.61248 0.64710 0.67334 0.69238 0.77296 0.82720 0.84876 0.85772 0.86991 0.90023 0.91061 0.95988 0.98406 1.03350 1.05185 1.08161 1.09656 1.12290 1.16822 1.20083 1.20586 1.29396 1.29931 1.33689 1.63805 1.73749 22.36255 22.40349 22.50162 22.60596 22.61664 22.64681 22.70728 41.51328 41.52206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.266228 -0.245522 0.006720 -0.576377 -0.612938 0.478953 -0.754560 0.282387 -0.754098 0.260024 0.260103 0.231419 0.243424 0.248077 0.227428 0.229469 0.247302 0.248643 0.245775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.266228 -0.245522 0.266744 -0.084855 -0.121436 0.478953 -0.297663 0.282387 -0.012378 0.00000 -1.07746059e-01 -6.49941915e-01 2.68381165e-01 1.13523390e+02 -1.02829080e+00 7.12878762e+01 5.51407831e-01 9.11972349e-01 5.65721347e+01 -3.3153 -0.0011 -0.0006 -0.0004 7.4999 15.6924 22.2529 37.4709 59.8289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0553 36.4477 59.8070 105.2170 174.9556 281.2556 301.8333 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