Gaussian 09 GINC-KIMIK2072 CBGUSER 000222193 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24801.inp" -scrdir="/scratch/" chk=000222193.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222193 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 6 9 6 10 9 10 6 7 8 13 14 15 16 17 18 19 20 11 12 21 22 23 24 25 26 1.4416 1.3883 1.4556 1.3872 1.2046 1.2054 1.5406 1.5293 1.528 1.1222 1.1101 1.0976 1.096 1.0965 1.0938 1.0979 1.0984 1.4874 1.4861 1.1024 1.1022 1.1015 1.1011 1.1022 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 6 6 6 6 7 7 8 1 1 1 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 3 2 2 4 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 8 13 8 13 13 2 5 14 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 11 11 4 12 12 21 22 23 22 23 23 24 25 26 25 26 26 119.6097 118.857 109.0911 111.3972 106.3547 111.9515 109.1359 108.7329 102.6949 107.2875 111.0431 108.0978 110.3929 116.3867 111.4126 112.0693 110.96 107.7534 107.1419 107.2649 111.6368 111.2008 110.6952 108.0648 108.2525 106.8058 121.9842 108.2129 129.7975 121.2214 108.7154 130.0368 112.4734 110.571 110.8429 107.5242 108.0356 107.1808 111.0136 112.4451 110.3385 108.242 107.2071 107.3826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 10 10 6 6 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 2 5 14 3 11 1 5 14 4 12 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 82.4293 -163.7674 -35.5645 3.1137 -177.6544 -131.7871 115.0039 -13.3351 -9.8212 171.8714 76.1308 -173.7578 -48.9127 -47.9583 62.1531 -173.0017 -166.2828 -56.1714 68.6737 -60.6641 60.1606 -179.9549 63.0975 -176.0778 -56.1933 -176.4808 -55.6561 64.2284 -176.4437 62.7805 -55.7772 61.099 -59.6768 -178.2345 -59.5571 179.6671 61.1094 -2.9604 117.258 -124.0251 176.1917 -63.5899 55.1269 130.1621 8.7292 -111.1289 -47.9473 -169.3802 70.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4801 LenP2D= 16310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00036 0.00237 0.00348 0.00388 0.00424 0.01017 0.02052 0.02183 0.03413 0.03571 0.04564 0.04671 0.05035 0.05168 0.05474 0.05551 0.05630 0.05659 0.06695 0.07115 0.07474 0.07623 0.08015 0.09788 0.15109 0.15805 0.15975 0.15988 0.16007 0.16017 0.16023 0.16038 0.16046 0.16062 0.16414 0.16609 0.16803 0.17261 0.18449 0.19554 0.21267 0.23329 0.24737 0.25060 0.25719 0.26844 0.28947 0.29281 0.29767 0.29806 0.31462 0.32664 0.33116 0.33410 0.33439 0.33495 0.33520 0.33667 0.33883 0.33919 0.33952 0.33990 0.34093 0.34106 0.34302 0.34589 0.37170 0.42891 0.45852 0.90026 1.00380 RFO step: Lambda=-7.90241645D-09. 1 2 0.00063328 0.00000038 0.00000038 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.76750 2.67579 2.80901 2.66556 2.35591 2.36032 2.89740 2.92386 2.91965 2.09561 2.08964 2.08722 2.09024 2.08722 2.08782 2.08653 2.08596 2.85388 2.85398 2.08367 2.08771 2.07759 2.07836 2.08198 2.08886 2.03176 2.02797 1.91780 1.96234 1.83223 1.95410 1.89102 1.90102 1.83866 1.90196 1.92714 1.94243 1.88240 1.96706 1.93219 1.94916 1.92174 1.89069 1.88710 1.88106 1.92099 1.93200 1.94136 1.89017 1.89148 1.88644 2.14559 1.91731 2.22022 2.14617 1.92287 2.21413 1.93024 1.91105 1.91620 1.87348 1.92539 1.90688 1.91768 1.93492 1.90217 1.93084 1.89849 1.87878 1.32204 -2.87532 -0.70592 0.03578 -3.09428 -2.46182 1.76260 -0.40348 -0.15461 2.98228 1.18069 -3.08234 -0.96499 -1.00829 1.01186 3.12922 -3.07247 -1.05232 1.06504 -1.13622 0.97211 3.06121 1.05747 -3.11739 -1.02829 -3.12892 -1.02058 1.06851 -3.05531 1.13890 -0.95870 1.05882 -1.03015 -3.12774 -1.03213 -3.12110 1.06449 -0.83334 1.22769 -2.96204 2.32040 -1.90175 0.19171 2.81765 0.67798 -1.38687 -0.32887 -2.46854 1.74979 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 -0.00010 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00006 -0.00006 0.00007 -0.00003 -0.00023 -0.00023 -0.00025 -0.00009 -0.00002 0.00025 0.00028 0.00020 -0.00005 0.00004 -0.00013 -0.00014 -0.00006 -0.00014 -0.00015 -0.00007 -0.00012 -0.00013 -0.00005 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00006 -0.00006 -0.00006 0.00064 0.00066 0.00060 0.00072 0.00073 0.00068 0.00111 0.00122 0.00124 0.00120 0.00131 0.00133 -0.00004 0.00006 0.00001 -0.00006 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00001 -0.00005 0.00001 -0.00005 -0.00001 -0.00007 0.00017 -0.00006 -0.00006 0.00002 0.00002 -0.00004 0.00004 0.00003 0.00007 0.00006 0.00012 -0.00002 -0.00001 0.00006 0.00003 0.00005 -0.00004 -0.00013 -0.00012 -0.00012 -0.00019 -0.00014 -0.00013 -0.00020 -0.00013 -0.00012 -0.00019 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00006 0.00076 0.00065 0.00054 0.00077 0.00065 0.00055 0.00006 0.00014 0.00009 -0.00003 0.00005 -0.00001 0.00007 -0.00005 -0.00009 -0.00006 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00003 -0.00004 0.00003 0.00007 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00006 -0.00008 -0.00001 -0.00007 0.00019 -0.00009 -0.00007 -0.00002 0.00008 -0.00010 0.00011 0.00000 -0.00016 -0.00017 -0.00013 -0.00011 -0.00003 0.00031 0.00030 0.00025 -0.00008 -0.00009 -0.00025 -0.00026 -0.00024 -0.00028 -0.00028 -0.00027 -0.00025 -0.00026 -0.00024 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00007 -0.00008 -0.00007 -0.00015 -0.00015 -0.00014 -0.00018 -0.00018 -0.00017 -0.00014 -0.00014 -0.00012 0.00140 0.00130 0.00114 0.00149 0.00139 0.00123 0.00118 0.00136 0.00132 0.00117 0.00136 0.00131 2.76756 2.67574 2.80892 2.66549 2.35592 2.36033 2.89744 2.92385 2.91965 2.09562 2.08963 2.08721 2.09023 2.08722 2.08782 2.08652 2.08596 2.85389 2.85401 2.08365 2.08776 2.07757 2.07835 2.08200 2.08882 2.03179 2.02804 1.91781 1.96236 1.83225 1.95410 1.89100 1.90098 1.83866 1.90197 1.92710 1.94241 1.88239 1.96711 1.93218 1.94916 1.92175 1.89068 1.88709 1.88107 1.92101 1.93197 1.94136 1.89017 1.89149 1.88644 2.14561 1.91730 2.22022 2.14621 1.92287 2.21409 1.93030 1.91097 1.91619 1.87341 1.92557 1.90679 1.91761 1.93490 1.90225 1.93073 1.89860 1.87878 1.32187 -2.87549 -0.70604 0.03567 -3.09431 -2.46151 1.76290 -0.40323 -0.15470 2.98219 1.18044 -3.08260 -0.96523 -1.00857 1.01158 3.12895 -3.07272 -1.05257 1.06480 -1.13627 0.97206 3.06117 1.05745 -3.11741 -1.02829 -3.12899 -1.02067 1.06844 -3.05547 1.13875 -0.95883 1.05864 -1.03033 -3.12791 -1.03227 -3.12123 1.06437 -0.83194 1.22899 -2.96090 2.32189 -1.90037 0.19293 2.81882 0.67934 -1.38555 -0.32771 -2.46719 1.75111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002908 0.000633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 6 9 6 10 9 10 6 7 8 13 14 15 16 17 18 19 20 11 12 21 22 23 24 25 26 1.4645 1.416 1.4865 1.4106 1.2467 1.249 1.5332 1.5472 1.545 1.1089 1.1058 1.1045 1.1061 1.1045 1.1048 1.1041 1.1038 1.5102 1.5103 1.1026 1.1048 1.0994 1.0998 1.1017 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 6 6 6 6 7 7 8 1 1 1 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 3 2 2 4 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 8 13 8 13 13 2 5 14 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 11 11 4 12 12 21 22 23 22 23 23 24 25 26 25 26 26 116.4111 116.1943 109.8818 112.4341 104.9788 111.9616 108.3473 108.9205 105.3474 108.974 110.4173 111.2928 107.8535 112.7041 110.7063 111.6786 110.1073 108.3283 108.1227 107.7771 110.0648 110.6954 111.2316 108.2985 108.3738 108.0848 122.9333 109.8537 127.2092 122.9667 110.1723 126.8605 110.5947 109.4951 109.7899 107.3425 110.3167 109.2561 109.8748 110.8627 108.9863 110.6289 108.7756 107.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 10 10 10 6 6 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 6 6 6 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 2 5 14 3 11 1 5 14 4 12 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 75.7471 -164.7437 -40.446 2.0502 -177.2891 -141.0521 100.9894 -23.1178 -8.8587 170.872 67.6487 -176.6052 -55.2897 -57.7707 57.9754 179.2909 -176.0394 -60.2933 61.0222 -65.1008 55.6978 175.3943 60.5883 -178.613 -58.9165 -179.2739 -58.4752 61.2213 -175.0565 65.2543 -54.9292 60.6661 -59.0231 -179.2066 -59.1366 -178.8258 60.9907 -47.747 70.3413 -169.7122 132.9493 -108.9625 10.9841 161.4394 38.8453 -79.462 -18.843 -141.4371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 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-0.47299 0.75066 -0.36661 -0.85571 0.17616 -0.04446 0.19925 0.44368 -0.13869 -0.86107 -0.39067 -0.39320 1.55468 -0.89997 0.14561 -0.09127 -0.61641 0.12778 0.68114 0.46717 0.32810 -0.14488 -0.29570 0.35681 -0.05211 -0.10602 -0.12479 -0.13107 0.07971 -0.07873 0.00326 -0.00598 0.07395 -0.10384 0.01014 0.00368 -0.00197 -0.00477 -0.00234 0.02050 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13234 0.85930 0.94937 0.87927 1.04851 1.17017 1.23030 0.21937 0.34720 0.42416 1.13236 0.85928 0.95002 0.88431 1.13556 1.10952 1.19798 0.32004 0.29219 0.38080 1.13245 0.85922 0.97501 0.83332 1.24307 1.11605 1.05313 0.39408 0.31944 0.27141 1.13245 0.85923 0.97469 0.83137 1.13244 1.19895 1.08220 0.38895 0.40055 0.19965 1.17431 0.81412 0.72756 0.55871 0.90654 0.83789 0.88042 0.15302 0.02766 0.00230 1.17455 0.81397 0.76369 0.56313 0.68522 0.87442 0.92376 -0.00159 0.03310 0.16367 1.17421 0.81431 0.72536 0.68917 0.91564 0.90269 0.90714 0.20653 0.19198 0.19357 1.17420 0.81432 0.72550 0.68771 0.93651 0.92651 0.86426 0.23429 0.22414 0.13357 1.17459 0.81400 0.81565 0.18218 0.86796 0.78067 0.82186 0.03855 0.10141 0.09074 1.17459 0.81401 0.81546 0.18267 0.77529 0.80998 0.88484 0.09443 0.09654 0.05412 1.17413 0.81434 0.72717 0.71189 0.89004 0.95187 0.92034 0.16717 0.22728 0.19760 1.17413 0.81435 0.72747 0.70813 0.93278 0.91419 0.91495 0.20655 0.19405 0.19131 0.50838 0.27284 0.50339 0.20332 0.51182 0.26095 0.51480 0.26220 0.51358 0.26414 0.51523 0.26720 0.51085 0.25856 0.51180 0.25089 0.50507 0.23526 0.50305 0.24727 0.50359 0.24805 0.50430 0.25032 0.50520 0.23572 0.50196 0.24315 -0.8408 -1.1625 2.8477 3.1887 -64.2312 -69.3226 -77.4444 1.5414 1.9354 8.0094 6.1016 1.0101 -7.1117 1.5414 1.9354 8.0094 -25.5391 15.0159 9.3140 13.5936 12.4552 21.2513 -8.8685 -3.6098 13.6571 2.0819 -1212.8323 -1245.5136 -420.3623 -57.1704 32.1242 -43.1068 33.4746 28.3825 35.2463 -426.9289 -313.3872 -299.2379 39.0098 5.0978 -28.5708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346626 0.000000 2.340648 3.068873 0.000000 4.044778 2.338189 3.833931 0.000000 2.440433 2.493114 4.234709 3.531896 0.000000 1.464497 1.486462 2.758275 2.767232 1.533236 0.000000 2.988594 3.848957 4.712095 4.542258 1.547240 2.521567 0.000000 2.933044 2.991578 5.077469 4.615823 1.545013 2.558494 2.563015 0.000000 1.415966 2.992799 1.246694 4.377168 3.739164 2.448365 4.156128 4.328877 0.000000 3.551112 1.410552 3.538206 1.249030 3.382164 2.459733 4.661442 4.119151 3.910981 0.000000 2.395449 4.265479 2.472266 5.868886 4.813527 3.757392 5.049937 5.083235 1.510209 5.305528 0.000000 4.604309 2.395788 4.372628 2.470650 4.670088 3.770632 6.058686 5.072734 4.788701 1.510264 6.014745 0.000000 3.361179 2.676416 4.797486 3.061313 1.108949 2.111751 2.168851 2.174385 4.536075 3.132086 5.751531 4.421702 0.000000 2.120711 2.107182 2.492973 2.345468 2.209609 1.105791 2.765620 3.534701 2.613956 2.500535 4.058812 3.941196 2.485327 0.000000 2.703069 4.204261 4.562066 5.236630 2.195991 2.817733 1.104508 2.827501 3.794120 5.210696 4.398128 6.548746 3.095121 3.157110 0.000000 3.369235 4.133746 4.576852 4.298927 2.209483 2.757144 1.106106 3.531841 4.270506 4.686864 5.294060 6.171859 2.519056 2.538996 1.792139 0.000000 3.995038 4.666603 5.809751 5.271589 2.188355 3.482889 1.104511 2.805029 5.225589 5.429374 6.043852 6.787686 2.512524 3.770270 1.788523 1.785896 0.000000 3.961242 3.969674 6.116479 5.321077 2.186087 3.508830 2.817897 1.104828 5.373155 4.950343 6.084727 5.894655 2.505097 4.371146 3.191791 3.826765 2.608046 0.000000 2.654347 3.430115 4.966512 5.315352 2.193613 2.863897 2.814210 1.104143 4.004641 4.733903 4.452821 5.640331 3.098398 3.877136 2.628947 3.838929 3.150884 1.790471 0.000000 3.250758 2.630260 5.170356 4.422869 2.200171 2.791355 3.526754 1.103842 4.519180 3.702817 5.310143 4.379608 2.534214 3.820526 3.835925 4.383678 3.823037 1.791077 1.787257 0.000000 2.578732 4.788729 3.237400 6.400869 4.769734 4.002394 4.714390 4.982237 2.160559 5.925933 1.102632 6.783977 5.798451 4.339370 3.879452 5.018097 5.624909 5.871528 4.219899 5.407372 0.000000 2.737457 4.299238 3.110330 6.189221 5.076680 4.087306 5.535438 5.042076 2.148218 5.425397 1.104769 5.916125 6.013906 4.605505 4.909197 5.943914 6.465353 6.054338 4.345648 5.097765 1.778352 0.000000 3.337713 5.026207 2.643804 6.384848 5.750618 4.578935 5.923443 6.138462 2.147959 5.892129 1.099412 6.523326 6.633170 4.683372 5.281342 6.022068 6.949839 7.148388 5.543935 6.341922 1.807293 1.797317 0.000000 5.570646 3.322496 5.214405 2.654600 5.369440 4.589879 6.721979 5.858713 5.752462 2.149389 7.035316 1.099819 4.924576 4.608196 7.326576 6.738263 7.383370 6.575957 6.537521 5.170343 7.800604 6.987743 7.497654 0.000000 4.726334 2.529268 4.916401 3.271079 4.699246 4.004557 6.194385 4.757488 5.086095 2.163297 6.167766 1.101736 4.505551 4.445578 6.644528 6.493107 6.837619 5.532060 5.307161 3.888819 6.892926 5.893665 6.784884 1.810311 0.000000 4.668908 2.809192 3.990357 3.053370 5.259854 4.113943 6.567011 5.678009 4.533785 2.142196 5.647760 1.105375 5.183825 4.215737 6.918360 6.640267 7.403529 6.602709 6.076732 5.024860 6.539691 5.524546 6.005113 1.792774 1.781577 0.000000 0.9148976 0.7619631 0.5147250 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4783 LenP2D= 16192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.026095536925 -612.975177174868 0.050918362057 -613.241733654865 -0.266556479998 -613.235414789006 0.006318865860 -613.360342278953 -0.124927489947 -613.398111470840 -0.037769191887 -613.398478008680 -0.000366537840 -613.398493609167 -0.000015600487 -613.398495016385 -0.000001407218 -613.398423916262 0.000071100123 -613.398423989374 -0.000000073112 -613.398424035871 -0.000000046497 -613.398424129556 -0.000000093685 -613.398424139039 -0.000000009483 -613.398424139228 -0.000000000188 -613.398424139254 -0.000000000026 -613.398424139274 -0.000000000020 -613.398424139 17 6.112725703505e+02 -2.972533683532e+03 9.795517002016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30782471e-01 -4.57370996e-01 1.12038347e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006750315 -0.021324423 0.008758142 -0.002870617 0.000704342 0.016440390 0.012445555 0.048132173 -0.047781086 0.016457517 0.003277914 -0.067661870 0.007037500 0.002376206 -0.010782350 0.004964300 -0.004995848 0.003779424 -0.001544468 -0.005319895 -0.002840224 -0.000773946 0.004188187 0.007585475 -0.010194559 -0.035760385 0.034015452 -0.008404628 -0.002838090 0.047560892 -0.017937201 0.000812038 0.010970204 0.009838664 0.014353549 0.012522082 -0.008121753 0.001241161 0.000253912 0.002737832 -0.002631897 0.002251503 -0.004895465 0.001206792 0.001855274 0.001402435 0.001764962 -0.006374696 0.002214415 -0.004974483 0.001427037 0.003384573 -0.006430680 -0.000534546 -0.003713655 -0.000715497 -0.000460455 0.002601287 0.001920523 0.002563541 0.002960905 0.000697451 -0.002460556 0.000161640 0.002796389 -0.000934525 -0.000595074 0.001989054 -0.002331401 0.001326861 0.000585972 -0.002725544 -0.001464781 -0.002069778 -0.002801886 -0.000267021 0.001014264 -0.002294190 0.067661870 0.014739157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.412319250199 -613.412330698818 -0.000011448619 -613.412330551964 0.000000146853 -613.412330724179 -0.000000172215 -613.412330727587 -0.000000003407 -613.412330728083 -0.000000000496 -613.412330728113 -0.000000000030 -613.412330728140 -0.000000000028 -613.412330728 8 6.105756792094e+02 -2.949949359117e+03 9.687136952549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813476 -18.808004 -18.771778 -18.765050 -10.040818 -10.035858 -10.013366 -9.917509 -9.915482 -9.909884 -9.889383 -9.882744 -1.029295 -1.003023 -0.950315 -0.925809 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1.584712 1.507826 2.582281 2.338548 2.113700 1.843410 2.097263 2.450334 2.506553 2.831825 2.807320 2.181938 2.356296 1.800335 2.065596 2.504712 2.687670 2.395210 2.354158 2.589341 2.701936 2.661621 2.666622 2.755680 2.839626 2.813375 2.981914 2.910518 2.850426 2.811572 2.987729 3.110782 2.898651 2.701088 2.646139 2.609317 2.663556 2.674167 2.725029 2.703910 2.636210 2.619678 2.673549 2.579746 2.640443 2.952858 2.840200 2.883648 3.258288 5.114728 5.058516 5.391209 5.194287 57.405053 57.404998 57.408325 57.401789 57.387641 57.386633 57.397441 57.376490 105.850026 105.844250 105.846430 105.845117 6.105756792094D+02 PT2714.600S Fri Dec 1 00:26:42 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 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.259997 -0.262063 -0.197181 -0.200480 -0.082539 0.006092 -0.720611 -0.721020 0.312371 0.298074 -0.781832 -0.777914 0.218781 0.293288 0.227229 0.223000 0.222277 0.217567 0.230598 0.237312 0.259661 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0.34241 0.43167 1.13243 0.85924 0.95189 0.90331 1.11088 1.12108 1.18103 0.29899 0.32363 0.38132 1.13255 0.85914 0.97840 0.85705 1.24968 1.09861 1.02591 0.39643 0.32361 0.30614 1.13254 0.85915 0.97756 0.85640 1.14114 1.18487 1.04926 0.39993 0.40290 0.23270 1.17432 0.81411 0.72666 0.56820 0.91055 0.83452 0.87751 0.15140 0.02375 0.02199 1.17459 0.81394 0.76278 0.56300 0.68031 0.86672 0.92018 -0.00917 0.02440 0.15433 1.17425 0.81434 0.72432 0.69831 0.91050 0.89384 0.90225 0.20374 0.18782 0.19380 1.17424 0.81434 0.72435 0.69457 0.93103 0.91927 0.85942 0.23365 0.21941 0.13342 1.17471 0.81401 0.81552 0.22496 0.87113 0.76819 0.77719 0.03353 0.09748 0.11165 1.17471 0.81402 0.81593 0.22108 0.76042 0.81124 0.84466 0.09668 0.10091 0.06106 1.17416 0.81433 0.72717 0.71744 0.86868 0.95261 0.92715 0.15438 0.21738 0.20443 1.17417 0.81433 0.72764 0.71435 0.93326 0.89188 0.92242 0.20753 0.17570 0.19193 0.51297 0.25796 0.50659 0.20680 0.50885 0.26369 0.51053 0.27093 0.51027 0.27029 0.51099 0.27513 0.50883 0.26484 0.50961 0.25786 0.50346 0.24737 0.50160 0.24454 0.50505 0.24710 0.50499 0.24934 0.50437 0.24843 0.50092 0.24071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.267256 -0.263799 -0.227523 -0.236466 -0.103012 0.048930 -0.703164 -0.703702 0.311628 0.299292 -0.757727 -0.753201 0.229074 0.286612 0.227468 0.218539 0.219442 0.213876 0.226334 0.232526 0.249176 0.253860 0.247857 0.245667 0.247197 0.258374 0.00000 -4.70147162e-01 -4.43619341e-01 1.04164042e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1950 -1.1276 2.6476 3.1159 -64.8808 -68.9164 -77.1402 1.7598 2.8750 6.7128 5.4316 1.3961 -6.8277 1.7598 2.8750 6.7128 -34.8389 15.4689 2.5094 15.2750 15.7884 20.4354 -8.7727 -0.1814 7.9619 1.0510 -1329.1884 -1269.0612 -392.7978 -50.2070 26.0353 -29.8729 34.7482 16.6496 38.5651 -431.5726 -326.1583 -297.2243 32.1494 0.0849 -22.5637 0 -613.4123307 9.171E-9 1.021E-5 4.0382943,1.0379478,-5.0762422,1.3083957,2.1375,4.9907855 C01 [X(C8H14O4)] -0.4701472 -0.4436193 1.0416404 @ -0.000003843 0.000010552 0.000001640 0.000010391 0.000001725 -0.000026190 0.000005661 0.000002297 0.000002315 0.000010172 0.000003666 -0.000016993 -0.000000574 -0.000008309 0.000001873 -0.000001694 0.000008993 0.000001305 0.000005410 0.000003667 -0.000000827 0.000002288 -0.000002999 0.000003428 -0.000005234 0.000007009 -0.000007645 -0.000021747 -0.000028519 0.000035707 -0.000027441 -0.000001858 -0.000039489 -0.000008706 0.000019501 0.000002180 0.000001384 -0.000004945 0.000002480 0.000001870 0.000005378 0.000004538 -0.000000122 -0.000000295 -0.000000961 0.000000675 0.000000151 0.000000924 -0.000002720 -0.000000884 -0.000000827 -0.000002485 -0.000001756 0.000001103 0.000000327 0.000001200 -0.000004119 -0.000001494 -0.000001436 -0.000000689 0.000011276 -0.000001738 0.000013243 0.000000720 -0.000002561 0.000011486 0.000016001 0.000005137 0.000005362 0.000002214 -0.000007565 0.000001734 0.000003605 -0.000000288 0.000004522 0.000004067 -0.000006121 0.000003898 160.08319999999998 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222193 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25828.inp" -scrdir="/scratch/" chk=000222193-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 000222193 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000039 0.061227 0.015751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.503087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.2476863237 148 344 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346626 0.000000 2.340649 3.068873 0.000000 4.044778 2.338188 3.833931 0.000000 2.440433 2.493115 4.234709 3.531896 0.000000 1.464497 1.486462 2.758276 2.767232 1.533235 0.000000 2.988593 3.848957 4.712096 4.542257 1.547239 2.521566 0.000000 2.933044 2.991578 5.077469 4.615822 1.545013 2.558493 2.563015 0.000000 1.415966 2.992799 1.246694 4.377167 3.739163 2.448365 4.156127 4.328877 0.000000 3.551112 1.410552 3.538206 1.249030 3.382164 2.459733 4.661441 4.119150 3.910981 0.000000 2.395449 4.265479 2.472266 5.868886 4.813527 3.757392 5.049937 5.083235 1.510209 5.305527 0.000000 4.604308 2.395787 4.372627 2.470650 4.670088 3.770631 6.058685 5.072733 4.788701 1.510263 6.014744 0.000000 3.361178 2.676417 4.797486 3.061313 1.108949 2.111751 2.168850 2.174385 4.536074 3.132086 5.751531 4.421702 0.000000 2.120710 2.107182 2.492973 2.345468 2.209609 1.105791 2.765619 3.534701 2.613956 2.500535 4.058812 3.941195 2.485327 0.000000 2.703069 4.204261 4.562067 5.236629 2.195990 2.817733 1.104508 2.827502 3.794120 5.210696 4.398128 6.548745 3.095120 3.157110 0.000000 3.369235 4.133747 4.576853 4.298927 2.209483 2.757144 1.106106 3.531841 4.270505 4.686864 5.294061 6.171859 2.519055 2.538997 1.792139 0.000000 3.995038 4.666603 5.809751 5.271589 2.188354 3.482888 1.104511 2.805030 5.225589 5.429374 6.043852 6.787685 2.512524 3.770270 1.788523 1.785896 0.000000 3.961242 3.969675 6.116479 5.321077 2.186087 3.508829 2.817896 1.104828 5.373155 4.950343 6.084727 5.894655 2.505097 4.371146 3.191791 3.826765 2.608046 0.000000 2.654346 3.430115 4.966512 5.315351 2.193613 2.863896 2.814210 1.104143 4.004641 4.733903 4.452821 5.640330 3.098398 3.877136 2.628948 3.838928 3.150884 1.790471 0.000000 3.250758 2.630260 5.170356 4.422868 2.200172 2.791354 3.526753 1.103842 4.519180 3.702817 5.310143 4.379607 2.534215 3.820526 3.835925 4.383678 3.823037 1.791078 1.787257 0.000000 2.578732 4.788729 3.237401 6.400868 4.769734 4.002394 4.714390 4.982237 2.160559 5.925933 1.102632 6.783976 5.798451 4.339370 3.879452 5.018097 5.624908 5.871528 4.219899 5.407371 0.000000 2.737458 4.299238 3.110330 6.189221 5.076681 4.087307 5.535438 5.042076 2.148219 5.425397 1.104769 5.916124 6.013907 4.605505 4.909198 5.943914 6.465353 6.054338 4.345648 5.097765 1.778352 0.000000 3.337714 5.026207 2.643804 6.384848 5.750618 4.578935 5.923443 6.138462 2.147959 5.892129 1.099412 6.523325 6.633170 4.683372 5.281342 6.022068 6.949839 7.148388 5.543935 6.341922 1.807293 1.797317 0.000000 5.570646 3.322496 5.214405 2.654600 5.369440 4.589880 6.721979 5.858713 5.752462 2.149390 7.035317 1.099819 4.924576 4.608197 7.326577 6.738264 7.383370 6.575957 6.537521 5.170343 7.800604 6.987743 7.497655 0.000000 4.726334 2.529267 4.916401 3.271079 4.699247 4.004557 6.194384 4.757487 5.086095 2.163297 6.167766 1.101735 4.505551 4.445578 6.644528 6.493108 6.837618 5.532060 5.307161 3.888819 6.892926 5.893665 6.784884 1.810311 0.000000 4.668908 2.809191 3.990357 3.053370 5.259854 4.113943 6.567010 5.678008 4.533785 2.142196 5.647760 1.105375 5.183826 4.215737 6.918360 6.640267 7.403528 6.602709 6.076732 5.024860 6.539691 5.524546 6.005113 1.792774 1.781577 0.000000 C8H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,12,5,9,10,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:6.3,7.3,9.1,10.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s1s3;s2s4;s9;s10;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9148976 0.7619632 0.5147250 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= 5050 NPrTT= 25494 LenC2= 4783 LenP2D= 16192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.039568194109 -613.148745730965 -0.109177536856 -613.187981681714 -0.039235950749 -612.755080471400 0.432901210314 -613.385793851370 -0.630713379970 -613.410912213984 -0.025118362614 -613.412253614209 -0.001341400225 -613.412282064053 -0.000028449844 -613.412294824428 -0.000012760375 -613.412296991227 -0.000002166800 -613.412303629815 -0.000006638588 -613.412303538559 0.000000091256 -613.412303730335 -0.000000191776 -613.412303755522 -0.000000025187 -613.412303771412 -0.000000015890 -613.412303771558 -0.000000000146 -613.412303771597 -0.000000000039 -613.412303771604 -0.000000000007 -613.412303772 18 6.105757356008e+02 -2.949949480523e+03 9.687137548273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.01D+02 3.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 3.52D+01 1.70D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 9.38D-02 3.50D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 3.19D-05 7.35D-04. 41 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 1.92D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.19D-13 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.215 2.440 100.936 3.787 -0.905 88.241 163.920 8.616 152.720 24.808 4.701 164.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909.700S Fri Dec 1 00:30:37 2017 -18.81348 -18.80799 -18.77178 -18.76504 -10.04083 -10.03585 -10.01336 -9.91751 -9.91548 -9.90989 -9.88938 -9.88275 -1.02930 -1.00302 -0.95032 -0.92581 -0.74564 -0.69926 -0.69036 -0.62936 -0.61911 -0.54619 -0.54006 -0.49564 -0.45321 -0.44207 -0.42871 -0.41804 -0.41450 -0.40506 -0.39720 -0.38797 -0.37113 -0.36668 -0.35648 -0.34740 -0.34439 -0.33687 -0.33188 -0.31565 -0.30597 -0.29393 -0.29290 -0.27572 -0.26224 -0.23718 -0.23072 -0.05707 -0.04937 0.05266 0.06207 0.09162 0.09736 0.10903 0.11323 0.12028 0.12614 0.12830 0.13781 0.14705 0.15588 0.15889 0.15909 0.16717 0.17222 0.17605 0.18223 0.18549 0.19378 0.19648 0.21336 0.22809 0.23350 0.24450 0.24595 0.25898 0.26152 0.26309 0.27414 0.28873 0.29618 0.31886 0.32995 0.33703 0.34578 0.37136 0.38572 0.39132 0.40420 0.41900 0.44499 0.45660 0.48732 0.50299 0.51028 0.51246 0.53894 0.56064 0.61856 0.63041 0.65603 0.66477 0.69180 0.73543 0.79126 0.81659 0.83271 0.84312 0.85075 0.85947 0.89019 0.90166 0.92548 0.94969 0.96532 1.00993 1.03112 1.05290 1.05688 1.07452 1.08490 1.09349 1.10001 1.11404 1.13694 1.16339 1.18012 1.22793 1.24590 1.27411 1.31603 1.38062 1.59958 1.64970 1.67501 1.81158 22.35520 22.36958 22.45376 22.57832 22.60043 22.60673 22.63374 22.66852 41.48785 41.51268 41.51853 41.54272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.267248 -0.263829 -0.227468 -0.236530 -0.103061 0.048964 -0.703112 -0.703658 0.311465 0.299445 -0.757676 -0.753212 0.229074 0.286630 0.227447 0.218522 0.219427 0.213872 0.226323 0.232517 0.249149 0.253864 0.247833 0.245682 0.247189 0.258389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.267248 -0.263829 -0.227468 -0.236530 0.126013 0.335594 -0.037716 -0.030946 0.311465 0.299445 -0.006830 -0.001951 0.00000 6.54115960e-01 2.40545089e-01 1.00848489e+00 1.09215377e+02 2.43980641e+00 1.00936497e+02 3.78726286e+00 -9.04679596e-01 8.82410414e+01 -10.7449 -0.0009 -0.0009 -0.0007 2.1953 4.0051 24.5161 51.6391 57.2887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4587 51.6184 57.2859 70.4558 78.3398 91.6370 100.0468 119.8515 193.4733 212.6792 225.4536 238.8058 258.1688 301.6785 330.6856 391.9402 440.9152 503.3420 556.8107 562.9381 583.2652 599.5563 636.5269 823.2483 831.9034 868.0166 904.0033 919.8106 933.5967 965.5290 984.4898 1001.8281 1013.1537 1042.0067 1042.5932 1117.0450 1139.3117 1179.3147 1200.6576 1207.6752 1297.9570 1315.5735 1348.2074 1350.2362 1377.3312 1383.5884 1383.9737 1398.6380 1451.7845 1453.2445 1454.1582 1454.9942 1464.7176 1473.2208 1479.6763 1494.1127 1657.9118 1670.3677 2982.7573 2990.6247 2994.0376 3006.9784 3007.7178 3044.1869 3077.6258 3085.7689 3090.1744 3095.5716 3097.1253 3099.6060 3142.3334 3143.4048 7.0193 1.5000 3.0311 2.6471 2.3178 2.0972 1.3128 3.7058 1.1280 2.6092 4.3185 1.3345 3.6126 2.9196 3.7903 2.5612 3.8994 3.4521 3.1322 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