Gaussian 09 GINC-KIMIK2031 CBGUSER 000248480 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19859.inp" -scrdir="/scratch/" chk=000248480.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248480 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 1 2 3 4 4 4 4 5 5 5 6 6 8 9 9 10 10 11 11 12 12 13 13 13 14 7 26 7 8 5 6 7 15 8 16 17 9 10 13 11 18 12 19 14 20 14 21 22 23 24 25 1.3737 0.9953 1.2084 1.2096 1.5368 1.5143 1.5168 1.1327 1.5196 1.1109 1.1113 1.402 1.4029 1.4995 1.3973 1.0926 1.3971 1.0928 1.3986 1.0891 1.3987 1.0892 1.0964 1.1016 1.1002 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 4 4 4 8 8 16 4 4 9 1 1 2 3 3 5 6 6 11 6 6 12 9 9 14 10 10 14 8 8 8 22 22 23 11 11 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 26 6 7 15 7 15 15 8 16 17 16 17 17 9 10 10 2 4 4 5 13 13 11 18 18 12 19 19 14 20 20 14 21 21 22 23 24 23 24 24 12 25 25 113.0296 111.0455 109.2498 108.449 110.7744 109.0326 108.2143 111.4456 110.0272 110.7388 111.0508 108.3899 104.9912 121.4333 118.6591 119.8922 119.8874 109.381 130.7262 122.3236 122.5014 115.1708 119.8915 120.2657 119.8424 119.9269 119.9662 120.1015 120.2331 119.7514 120.0154 120.1827 119.7645 120.0528 113.0414 111.0944 111.0123 107.5419 107.2612 106.5786 119.8684 120.0674 120.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 6 6 6 7 7 7 15 15 15 5 5 7 7 15 15 5 5 6 6 15 15 4 4 16 16 17 17 4 4 10 10 4 4 9 9 3 3 3 5 5 5 6 6 18 18 6 6 19 19 9 9 20 20 10 10 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 5 5 5 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 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 2 4 8 16 17 8 16 17 8 16 17 9 10 9 10 9 10 1 2 1 2 1 2 3 13 3 13 3 13 11 18 11 18 12 19 12 19 22 23 24 22 23 24 14 20 14 20 14 21 14 21 12 25 12 25 11 25 11 25 -1.9593 178.7994 76.6126 -47.0249 -162.6457 -160.9136 75.4489 -40.1719 -43.1698 -166.8072 77.572 82.1665 -96.4056 -39.4197 142.0082 -158.3996 23.0283 128.8086 -50.3235 -108.5554 72.3126 10.9174 -168.2147 21.6563 -159.079 144.7109 -36.0243 -100.4518 78.813 -179.3797 0.8406 -0.825 179.3954 179.3122 0.1619 0.7175 -178.4328 133.8485 12.8423 -105.568 -45.4149 -166.4211 75.1687 0.3667 -179.5934 -179.8527 0.1872 -0.1506 179.8539 178.9985 -0.997 0.2006 -179.8362 -179.8394 0.1238 -0.3088 179.7279 179.6867 -0.2766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 5886 NPrTT= 30220 LenC2= 5513 LenP2D= 18959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.93D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00218 0.00464 0.00545 0.00763 0.01488 0.02014 0.02061 0.02081 0.02102 0.02107 0.02114 0.02115 0.02120 0.02123 0.02660 0.04006 0.04053 0.05042 0.05258 0.05425 0.06268 0.07191 0.07526 0.09409 0.12974 0.14440 0.15685 0.15993 0.16000 0.16002 0.16009 0.16020 0.16042 0.16388 0.16602 0.18465 0.21462 0.22006 0.22009 0.22429 0.23678 0.24538 0.25086 0.25413 0.25757 0.28947 0.29947 0.30507 0.31287 0.32055 0.32490 0.32587 0.32837 0.33493 0.33719 0.34129 0.34529 0.34589 0.34913 0.34948 0.35077 0.41694 0.41788 0.45345 0.45874 0.45938 0.47199 0.48426 0.50580 0.82857 1.00333 RFO step: Lambda=-4.18765387D-08. 1 2 3 0.00151172 0.00000135 0.00000000 0.00000112 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.64265 1.88229 2.36768 2.38143 2.92610 2.90878 2.87650 2.08597 2.89792 2.08770 2.09896 2.68163 2.67586 2.87432 2.66891 2.07382 2.67094 2.07003 2.67312 2.07101 2.67157 2.07063 2.08887 2.08042 2.09381 2.07073 1.90846 1.94999 1.92596 1.89476 1.91534 1.88712 1.88915 1.96540 1.94079 1.92240 1.92326 1.86562 1.84078 2.10565 2.09581 2.08134 2.12894 1.94367 2.21046 2.12459 2.12882 2.02971 2.10046 2.09230 2.09037 2.10058 2.08295 2.09954 2.09772 2.09104 2.09441 2.09832 2.08929 2.09558 1.94304 1.92968 1.90224 1.92397 1.86594 1.89722 2.08795 2.09746 2.09778 -0.04053 3.08518 1.32966 -0.83868 -2.87288 -2.81753 1.29732 -0.73688 -0.74984 -2.91818 1.33081 1.25513 -1.85642 -0.88693 2.28470 -2.94404 0.22759 2.67600 -0.48238 -1.45096 1.67384 0.60488 -2.55350 0.37108 -2.78241 2.54905 -0.60444 -1.74231 1.38738 -3.11552 0.03839 -0.00371 -3.13299 3.11311 -0.01228 0.00114 -3.12426 2.40306 0.25821 -1.82615 -0.72660 -2.87144 1.32738 0.00323 -3.13452 3.13253 -0.00523 0.00192 -3.13849 3.12717 -0.01325 -0.00015 -3.14056 3.13760 -0.00281 -0.00242 3.13799 3.13799 -0.00478 -0.00008 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 -0.00010 -0.00002 0.00004 -0.00003 0.00005 0.00007 -0.00018 0.00008 -0.00019 0.00008 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00013 -0.00018 0.00020 -0.00019 -0.00002 0.00004 -0.00011 0.00000 -0.00001 0.00033 -0.00024 0.00000 0.00000 -0.00001 -0.00009 0.00009 0.00001 0.00002 -0.00015 0.00013 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00023 -0.00012 0.00015 -0.00010 -0.00002 -0.00014 0.00002 -0.00001 -0.00001 -0.00003 0.00028 0.00044 0.00051 0.00088 0.00082 0.00089 0.00126 0.00076 0.00083 0.00120 0.00111 0.00115 0.00077 0.00082 0.00079 0.00084 0.00250 0.00283 0.00279 0.00311 0.00266 0.00299 -0.00099 -0.00091 -0.00112 -0.00104 -0.00123 -0.00116 -0.00002 -0.00003 -0.00007 -0.00008 0.00005 0.00011 0.00009 0.00016 0.00046 0.00052 0.00067 0.00038 0.00044 0.00059 -0.00001 -0.00006 0.00001 -0.00004 -0.00005 -0.00014 -0.00011 -0.00021 0.00006 0.00003 0.00011 0.00008 -0.00003 0.00000 0.00006 0.00009 -0.00009 0.00001 0.00007 0.00004 0.00007 -0.00005 0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00007 -0.00008 -0.00015 -0.00002 0.00017 0.00004 0.00005 0.00005 -0.00004 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00009 -0.00008 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00001 -0.00005 0.00003 0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00022 0.00017 0.00018 0.00010 0.00018 0.00023 0.00015 0.00023 0.00020 0.00011 0.00019 0.00021 0.00035 0.00034 0.00048 0.00016 0.00030 -0.00009 -0.00014 -0.00018 -0.00023 -0.00001 -0.00006 0.00031 0.00041 0.00034 0.00043 0.00037 0.00047 0.00010 0.00001 -0.00003 -0.00013 0.00001 -0.00016 0.00015 -0.00003 0.00080 0.00071 0.00083 0.00070 0.00061 0.00073 -0.00008 -0.00005 0.00001 0.00004 -0.00016 -0.00005 0.00002 0.00014 0.00007 -0.00001 0.00004 -0.00003 0.00005 0.00012 -0.00007 0.00001 -0.00019 -0.00001 0.00010 0.00001 0.00011 0.00001 -0.00017 0.00009 -0.00027 0.00007 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00002 -0.00020 0.00036 -0.00014 0.00003 0.00008 -0.00015 -0.00008 0.00005 0.00034 -0.00025 0.00002 -0.00003 0.00001 -0.00010 0.00018 -0.00007 0.00003 -0.00021 0.00018 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00031 -0.00013 0.00010 -0.00008 0.00000 -0.00021 0.00002 -0.00002 0.00000 0.00019 0.00046 0.00063 0.00061 0.00106 0.00105 0.00104 0.00148 0.00096 0.00094 0.00139 0.00132 0.00150 0.00111 0.00130 0.00095 0.00114 0.00241 0.00269 0.00260 0.00288 0.00265 0.00293 -0.00068 -0.00051 -0.00078 -0.00061 -0.00086 -0.00068 0.00008 -0.00002 -0.00010 -0.00021 0.00006 -0.00005 0.00024 0.00013 0.00126 0.00123 0.00150 0.00108 0.00105 0.00132 -0.00008 -0.00011 0.00002 0.00000 -0.00020 -0.00018 -0.00009 -0.00007 0.00013 0.00002 0.00015 0.00004 0.00002 0.00012 0.00000 0.00010 2.64246 1.88228 2.36779 2.38144 2.92621 2.90879 2.87633 2.08606 2.89766 2.08776 2.09894 2.68163 2.67584 2.87426 2.66890 2.07382 2.67095 2.07002 2.67310 2.07100 2.67157 2.07062 2.08885 2.08045 2.09381 2.07072 1.90851 1.94995 1.92593 1.89456 1.91571 1.88697 1.88918 1.96548 1.94063 1.92232 1.92332 1.86596 1.84053 2.10567 2.09577 2.08135 2.12883 1.94384 2.21039 2.12462 2.12862 2.02989 2.10047 2.09228 2.09037 2.10057 2.08296 2.09955 2.09770 2.09109 2.09439 2.09832 2.08931 2.09555 1.94335 1.92955 1.90233 1.92389 1.86593 1.89702 2.08796 2.09744 2.09778 -0.04034 3.08563 1.33028 -0.83807 -2.87183 -2.81648 1.29836 -0.73540 -0.74888 -2.91723 1.33219 1.25645 -1.85492 -0.88582 2.28600 -2.94308 0.22873 2.67842 -0.47969 -1.44836 1.67672 0.60754 -2.55057 0.37040 -2.78292 2.54827 -0.60505 -1.74317 1.38670 -3.11543 0.03837 -0.00381 -3.13320 3.11318 -0.01233 0.00138 -3.12413 2.40432 0.25945 -1.82465 -0.72552 -2.87039 1.32870 0.00315 -3.13463 3.13255 -0.00523 0.00172 -3.13867 3.12708 -0.01332 -0.00002 -3.14054 3.13775 -0.00277 -0.00240 3.13811 3.13799 -0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.006652 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.717446e-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 R26 1 1 2 3 4 4 4 4 5 5 5 6 6 8 9 9 10 10 11 11 12 12 13 13 13 14 7 26 7 8 5 6 7 15 8 16 17 9 10 13 11 18 12 19 14 20 14 21 22 23 24 25 1.3984 0.9961 1.2529 1.2602 1.5484 1.5393 1.5222 1.1038 1.5335 1.1048 1.1107 1.4191 1.416 1.521 1.4123 1.0974 1.4134 1.0954 1.4146 1.0959 1.4137 1.0957 1.1054 1.1009 1.108 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 7 4 4 4 8 8 16 4 4 9 1 1 2 3 3 5 6 6 11 6 6 12 9 9 14 10 10 14 8 8 8 22 22 23 11 11 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 26 6 7 15 7 15 15 8 16 17 16 17 17 9 10 10 2 4 4 5 13 13 11 18 18 12 19 19 14 20 20 14 21 21 22 23 24 23 24 24 12 25 25 109.3465 111.7259 110.3491 108.5619 109.7411 108.124 108.2401 112.609 111.1989 110.1455 110.1949 106.8922 105.4688 120.6451 120.0809 119.2519 121.979 111.3639 126.65 121.7302 121.9725 116.2937 120.3472 119.8798 119.7692 120.3546 119.344 120.2948 120.1906 119.808 120.001 120.2247 119.7072 120.0681 111.3278 110.5626 108.9901 110.2353 106.9102 108.7029 119.6305 120.1754 120.194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 26 26 6 6 6 7 7 7 15 15 15 5 5 7 7 15 15 5 5 6 6 15 15 4 4 16 16 17 17 4 4 10 10 4 4 9 9 3 3 3 5 5 5 6 6 18 18 6 6 19 19 9 9 20 20 10 10 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 5 5 5 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 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 2 4 8 16 17 8 16 17 8 16 17 9 10 9 10 9 10 1 2 1 2 1 2 3 13 3 13 3 13 11 18 11 18 12 19 12 19 22 23 24 22 23 24 14 20 14 20 14 21 14 21 12 25 12 25 11 25 11 -2.3225 176.7676 76.1837 -48.053 -164.6042 -161.4324 74.3309 -42.2203 -42.9626 -167.1993 76.2495 71.9139 -106.3652 -50.8174 130.9035 -168.6808 13.0401 153.3237 -27.6384 -83.1338 95.9041 34.6573 -146.3048 21.2615 -159.4205 146.0499 -34.6321 -99.827 79.491 -178.5059 2.1995 -0.2126 -179.5073 178.3683 -0.7038 0.0652 -179.0069 137.6852 14.7945 -104.6307 -41.631 -164.5217 76.0531 0.1853 -179.595 179.4807 -0.2996 0.1103 -179.8224 179.1735 -0.7591 -0.0086 -179.9411 179.7713 -0.1612 -0.1387 179.7937 179.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236404 0.000000 4.683062 5.114814 0.000000 2.360223 2.480399 2.795789 0.000000 3.505439 3.025486 2.395421 1.536814 0.000000 3.339216 3.183358 3.342293 1.514269 2.515196 0.000000 1.373720 1.208352 4.195964 1.516787 2.489872 2.494589 0.000000 4.605237 4.515131 1.209639 2.525582 1.519576 3.165691 3.820983 0.000000 3.955395 3.104443 4.589120 2.544213 3.293256 1.402019 2.927204 4.176072 0.000000 4.248510 4.537146 3.193220 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85940 0.95348 0.87267 1.25021 1.00525 1.20804 0.50053 0.20937 0.41419 1.13244 0.85923 0.97226 0.83293 1.03336 1.28546 1.09640 0.36810 0.42234 0.20866 1.13245 0.85921 0.97404 0.84790 0.98964 1.32030 1.09535 0.34279 0.42979 0.19484 1.17421 0.81401 0.71971 0.66557 0.88173 0.84975 0.93616 0.03311 0.03981 0.17214 1.17426 0.81409 0.72692 0.66489 0.90143 0.87476 0.91198 0.20313 0.11854 0.17023 1.17436 0.81391 0.75557 0.37842 0.87828 0.80643 0.91688 -0.12499 0.15258 -0.21031 1.17460 0.81379 0.80648 0.26095 0.72209 0.88701 0.84989 0.17962 0.12408 0.07474 1.17461 0.81390 0.79832 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-142.6287 27.3901 -162.3108 -496.7377 -406.1646 -366.0046 -44.2086 20.1111 4.3669 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319764 0.000000 4.939473 5.075633 0.000000 2.413197 2.482685 2.851178 0.000000 3.713206 2.901775 2.443867 1.548425 0.000000 3.139145 3.345618 3.406886 1.539260 2.555675 0.000000 1.398428 1.252925 4.263200 1.522177 2.520688 2.503828 0.000000 4.856336 4.416796 1.260200 2.564180 1.533515 3.227052 3.871159 0.000000 3.780424 3.398366 4.574685 2.570954 3.242030 1.419058 3.007191 4.115257 0.000000 3.945648 4.672702 3.402582 2.561115 3.539530 1.416003 3.672589 3.675167 2.445929 0.000000 4.932979 4.738032 5.490839 3.869930 4.518337 2.456332 4.352603 5.146446 1.412327 2.824604 0.000000 5.062588 5.721976 4.560115 3.863887 4.735835 2.454702 4.837303 4.800871 2.823750 1.413400 2.444796 0.000000 6.236793 5.401381 2.435477 3.925160 2.594545 4.411706 5.111776 1.521024 4.996512 4.865699 5.884695 5.772385 0.000000 5.482190 5.753239 5.488983 4.379607 5.140429 2.840642 5.116052 5.439700 2.450498 2.451136 1.414554 1.413733 6.233424 0.000000 2.489916 3.271767 2.476593 1.103848 2.168938 2.155203 2.141808 2.669804 3.448752 2.611079 4.607443 4.020017 4.177646 4.838319 0.000000 4.243444 2.925781 3.272915 2.203469 1.104761 2.734114 2.905237 2.177582 2.913877 3.873978 4.122766 4.848099 2.703521 4.954745 3.089460 0.000000 3.800681 2.773404 3.002116 2.194534 1.110720 3.501556 2.640635 2.138979 4.143216 4.519262 5.488006 5.776950 2.976821 6.187265 2.621594 1.763166 0.000000 3.765279 2.760930 5.035543 2.775840 3.199196 2.183962 2.788189 4.351752 1.097418 3.441824 2.176713 3.921135 5.110745 3.442802 3.816901 2.647486 3.902558 0.000000 4.062071 5.086800 2.930719 2.750333 3.700194 2.173762 3.957785 3.559598 3.436756 1.095412 3.919937 2.181664 4.855771 3.444855 2.346676 4.294981 4.569281 4.344680 0.000000 5.655495 5.190484 6.454313 4.745442 5.268874 3.447264 5.032072 5.985204 2.175902 3.920521 1.095930 3.439042 6.572166 2.179982 5.576420 4.696592 6.177071 2.501991 5.015857 0.000000 5.857408 6.726169 4.998324 4.735563 5.595325 3.444425 5.765869 5.446431 3.919466 2.175615 3.439438 1.095729 6.387293 2.179798 4.698588 5.795836 6.626404 5.016858 2.509027 4.347007 0.000000 6.415899 5.259545 3.246674 4.270456 2.757988 4.966342 5.201801 2.181372 5.419810 5.645567 6.420018 6.610178 1.105383 6.959372 4.627792 2.720817 2.775671 5.311922 5.690839 7.010637 7.313139 0.000000 7.010486 6.378363 2.589419 4.726816 3.518069 5.197433 5.990517 2.168364 5.906481 5.419424 6.712669 6.286706 1.100912 6.886758 4.771951 3.774606 3.827968 6.124023 5.236468 7.447783 6.748768 1.809888 0.000000 6.575340 5.630084 3.050081 4.194064 2.975167 4.319328 5.396380 2.153596 4.652863 4.751533 5.344115 5.428038 1.107996 5.701389 4.620600 2.727165 3.590928 4.796673 4.940287 5.933093 6.061365 1.778208 1.794980 0.000000 6.492219 6.772082 6.449516 5.475372 6.198269 3.936422 6.177487 6.427508 3.443710 3.444499 2.181733 2.181193 7.118222 1.095783 5.912644 5.954784 7.255402 4.347488 4.351268 2.513331 2.513831 7.869938 7.722536 6.494829 0.000000 0.996068 2.395467 5.875448 3.280981 4.447385 3.960898 1.967398 5.704371 4.358932 4.839139 5.469602 5.861406 7.020977 6.135875 3.456967 4.860502 4.397809 4.160774 5.024307 6.056068 6.678314 7.093659 7.839477 7.350176 7.100671 0.000000 0.7149339 0.5863816 0.4079550 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= 162 162 162 162 162 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 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= 5886 NPrTT= 30220 LenC2= 5501 LenP2D= 18847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.896229288445 -650.888911243126 0.007318045318 -651.121375279499 -0.232464036373 -651.121288056658 0.000087222841 -651.196076031620 -0.074787974962 -651.211176548257 -0.015100516637 -651.212157568960 -0.000981020703 -651.212275596438 -0.000118027479 -651.212279018668 -0.000003422230 -651.212313173911 -0.000034155243 -651.212313023041 0.000000150870 -651.212313443277 -0.000000420236 -651.212313508442 -0.000000065165 -651.212313513796 -0.000000005354 -651.212313514944 -0.000000001148 -651.212313514971 -0.000000000028 -651.212313514968 0.000000000003 -651.212313515 17 6.488338296479e+02 -3.256082335399e+03 1.088552750879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37159476e-01 -2.79263443e-01 5.06644859e-01 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002776804 0.016658034 -0.027143244 0.000823890 0.003361112 0.070953891 -0.014238654 0.004344409 -0.073673381 0.008686615 0.006897282 -0.013218959 0.000334406 0.003505612 0.012369847 0.005622557 0.002324973 -0.004344897 0.000165576 -0.007804799 -0.053573888 0.014867428 -0.004188344 0.064142222 0.002777767 0.003287676 0.009235682 0.002502525 -0.001677379 -0.008752994 -0.005043523 0.000810907 0.008405391 -0.004820904 -0.005087783 -0.007617968 0.006832529 -0.018077061 -0.001304909 -0.010408120 -0.003208095 0.000766952 -0.003314106 -0.001132588 0.017945098 0.001686251 -0.000851365 -0.003118956 0.000699595 -0.001508570 -0.001987000 0.000976007 0.001226361 0.001292411 0.001297737 0.000987142 -0.001091549 -0.002517667 0.000628743 0.003892830 -0.002080707 -0.002037218 -0.003497356 0.002685585 0.003855299 0.005230043 -0.000455302 0.000717195 -0.002727983 -0.004280560 0.000993779 0.003683576 -0.004959252 -0.001507682 0.000329942 -0.000616475 -0.002517640 0.003805198 0.073673381 0.016389521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.224895881754 -651.225108050494 -0.000212168740 -651.225108912349 -0.000000861854 -651.225108960271 -0.000000047922 -651.225070454833 0.000038505438 -651.225070511529 -0.000000056696 -651.225070620020 -0.000000108491 -651.225070698656 -0.000000078637 -651.225070716559 -0.000000017903 -651.225070717291 -0.000000000732 -651.225070717375 -0.000000000084 -651.225070717395 -0.000000000020 -651.225070717379 0.000000000016 -651.225070717 13 6.480676513188e+02 -3.232170967889e+03 1.077073796573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816250 -18.773919 -18.764162 -10.043850 -10.000745 -9.934027 -9.924644 -9.919817 -9.910027 -9.909211 -9.908644 -9.908522 -9.906606 -9.906549 -1.023224 -0.959836 -0.942596 -0.787038 -0.745586 -0.697613 -0.677189 -0.665053 -0.630649 -0.562772 -0.550828 -0.527843 -0.483476 -0.465229 -0.457113 -0.432926 -0.420853 -0.412984 -0.406994 -0.401930 -0.395192 -0.383947 -0.375528 -0.371672 -0.351360 -0.347395 -0.336863 -0.330387 -0.319521 -0.314337 -0.302629 -0.298321 -0.281922 -0.242344 -0.228867 -0.223443 -0.209165 -0.071729 -0.062599 -0.042789 -0.035085 0.033590 0.078457 0.087751 0.096251 0.099429 0.106489 0.122869 0.128453 0.134188 0.141627 0.145603 0.153279 0.157203 0.159584 0.167082 0.187461 0.203018 0.209154 0.216264 0.228373 0.230845 0.244981 0.251827 0.256594 0.264966 0.276828 0.277768 0.290268 0.295908 0.314445 0.329186 0.332922 0.340224 0.349921 0.355690 0.369571 0.378874 0.385961 0.396660 0.400457 0.404766 0.416058 0.427409 0.445435 0.449324 0.466240 0.476517 0.482266 0.483347 0.502344 0.524174 0.538082 0.544628 0.577722 0.593639 0.602552 0.613558 0.631012 0.649010 0.663291 0.677114 0.689382 0.722789 0.744950 0.756886 0.769645 0.802354 0.827945 0.848813 0.868488 0.886705 0.907939 0.913059 0.929001 0.941065 0.967318 0.980614 1.020204 1.043738 1.065333 1.066315 1.092481 1.102748 1.119389 1.147539 1.182544 1.222937 1.254692 1.285055 1.343949 1.374803 1.500254 1.621116 1.650426 1.721017 22.293505 22.419148 22.455280 22.542481 22.555184 22.606214 22.611596 22.654986 22.678269 22.684906 22.777283 41.458364 41.522074 41.535776 29.115854 29.117020 29.117114 15.956731 15.957604 15.955609 15.955416 15.955207 15.955776 15.956025 15.955904 15.954676 15.954674 15.954740 2.509155 2.636197 2.854147 1.482318 1.512162 1.529040 1.606197 1.577440 1.605238 1.728252 1.434519 1.587374 1.408071 1.224263 1.514849 1.174816 2.242771 1.306775 1.338260 1.498334 1.399569 1.551891 1.220258 1.378026 1.628613 1.779349 1.373468 1.770120 1.126155 1.729684 1.459303 1.485373 2.405961 2.224711 1.141590 1.422448 2.304781 2.011666 2.181215 1.407541 1.585965 1.561387 1.196560 1.535224 1.191147 1.329605 1.331759 1.322869 1.148339 1.398923 1.361347 1.473226 1.359320 1.517145 1.223859 1.361194 1.313016 1.667080 1.494780 1.182132 1.170689 1.520816 1.337113 1.890882 1.431279 1.356224 1.315826 1.315092 1.443593 1.468803 1.533310 1.548261 1.723592 1.782858 1.836781 1.541136 1.786370 1.827479 1.948799 1.862656 1.971067 1.749324 1.993247 2.140974 1.869461 2.045538 2.700444 3.100341 2.129457 2.227754 1.999033 2.257479 1.643384 2.032593 2.249311 2.590687 2.354130 2.565254 3.082131 2.208057 2.288654 2.416384 2.117280 2.488000 2.691283 2.609726 2.663893 2.645682 2.774483 2.733993 2.904418 2.878191 2.896529 2.841772 2.904694 2.910736 2.850288 2.990394 2.867452 2.964339 2.715833 2.654949 2.772637 2.857458 2.735105 2.765554 2.544355 2.563083 2.806266 2.697801 2.744025 2.894291 3.039858 4.898211 5.087181 5.145002 57.409510 57.411757 57.402703 57.407302 57.405837 57.403452 57.384429 57.396512 57.383263 57.397105 57.382995 105.853197 105.845040 105.841857 6.480676513188D+02 PT1958.700S 2018-01-27T12:18:01.000+01:00 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 C C C C C C C C C C C H H H H H H H H H H H H -0.405477 -0.211169 -0.186315 -0.286208 -0.560225 0.458873 0.106742 0.271158 -0.407149 -0.425360 -0.236737 -0.235577 -0.802207 -0.244525 0.288614 0.259019 0.254608 0.273920 0.269755 0.229988 0.232072 0.241688 0.254884 0.251252 0.232525 0.375850 0.00000 -9.93403 -9.92464 -9.91982 -9.91003 -9.90921 -9.90864 -9.90852 -9.90661 -9.90655 -1.02322 -0.95984 -0.94260 -0.78704 -0.74559 -0.69761 -0.67719 -0.66505 -0.63065 -0.56277 -0.55083 -0.52784 -0.48348 -0.46523 -0.45711 -0.43293 -0.42085 -0.41298 -0.40699 -0.40193 -0.39519 -0.38395 -0.37553 -0.37167 -0.35136 -0.34739 -0.33686 -0.33039 -0.31952 -0.31434 -0.30263 -0.29832 -0.28192 -0.24234 -0.22887 -0.22344 -0.20916 -0.07173 -0.06260 -0.04279 -0.03508 0.03359 0.07846 0.08775 0.09625 0.09943 0.10649 0.12287 0.12845 0.13419 0.14163 0.14560 0.15328 0.15720 0.15958 0.16708 0.18746 0.20302 0.20915 0.21626 0.22837 0.23084 0.24498 0.25183 0.25659 0.26497 0.27683 0.27777 0.29027 0.29591 0.31445 0.32919 0.33292 0.34022 0.34992 0.35569 0.36957 0.37887 0.38596 0.39666 0.40046 0.40477 0.41606 0.42741 0.44543 0.44932 0.46624 0.47652 0.48227 0.48335 0.50234 0.52417 0.53808 0.54463 0.57772 0.59364 0.60255 0.61356 0.63101 0.64901 0.66329 0.67711 0.68938 0.72279 0.74495 0.75689 0.76965 0.80235 0.82794 0.84881 0.86849 0.88671 0.90794 0.91306 0.92900 0.94107 0.96732 0.98061 1.02020 1.04374 1.06533 1.06631 1.09248 1.10275 1.11939 1.14754 1.18254 1.22294 1.25469 1.28506 1.34395 1.37480 1.50025 1.62112 1.65043 1.72102 22.29351 22.41915 22.45528 22.54248 22.55518 22.60621 22.61160 22.65499 22.67827 22.68491 22.77728 41.45836 41.52207 41.53578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81625 -18.77392 -18.76416 -10.04385 -10.00075 -9.93403 -9.92464 -9.91982 -9.91003 -9.90921 -9.90864 -9.90852 -9.90661 -9.90655 -1.02322 -0.95984 -0.94260 -0.78704 -0.74559 -0.69761 -0.67719 -0.66505 -0.63065 -0.56277 -0.55083 -0.52784 -0.48348 -0.46523 -0.45711 -0.43293 -0.42085 -0.41298 -0.40699 -0.40193 -0.39519 -0.38395 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1840 -0.4944 1.4819 1.5730 -74.6081 -75.7736 -87.3462 -0.5536 1.4023 -5.9302 4.6345 3.4690 -8.1036 -0.5536 1.4023 -5.9302 -35.6069 41.8877 -18.0985 8.2887 -19.3358 -0.5128 -35.1187 -5.6230 -0.6017 -20.2795 -1771.7760 -1071.0549 -564.1984 75.2440 0.9005 62.5300 -108.9909 -3.1553 -130.0549 -540.8450 -418.2936 -375.4419 -54.7046 -0.2693 16.3497 0 -651.2250707 4.93E-9 2.708E-5 3.445669,2.5791268,-6.0247958,-0.411571,1.0425905,-4.4089891 C01 [X(C11H12O3)] -0.0723866 -0.1944991 0.5830135 @ 0.000019313 -0.000042223 0.000069280 0.000019509 0.000009576 0.000047958 -0.000000544 -0.000010575 0.000021965 -0.000025562 0.000070556 0.000032481 0.000045475 -0.000081742 -0.000056873 -0.000014759 -0.000008091 -0.000004309 -0.000048084 0.000013958 -0.000132234 -0.000005041 0.000031528 0.000023231 -0.000005400 -0.000001101 0.000001350 0.000020298 -0.000010557 0.000005316 -0.000001027 -0.000004118 0.000002492 -0.000005537 -0.000002097 -0.000002475 -0.000002960 0.000058088 -0.000007531 0.000002608 0.000002215 0.000002967 0.000004358 -0.000008418 -0.000012501 0.000000105 0.000018330 0.000012594 -0.000009790 0.000017559 0.000009654 -0.000000217 -0.000002401 -0.000003930 -0.000003530 -0.000004259 0.000001410 -0.000000410 -0.000007343 -0.000001227 -0.000001584 -0.000001568 0.000005709 -0.000000651 -0.000016349 0.000001115 0.000006197 -0.000003277 -0.000001290 0.000006746 -0.000014522 -0.000009423 0.000003828 -0.000006403 0.000003738 -0.000003340 0.000003234 -0.000009469 180.11589999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248480 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20570.inp" -scrdir="/scratch/" chk=000248480-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248480 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000217 0.000053 0.042376 0.013620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.822967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.8044350648 164 384 164 51 51 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319764 0.000000 4.939473 5.075633 0.000000 2.413197 2.482684 2.851178 0.000000 3.713207 2.901775 2.443867 1.548425 0.000000 3.139146 3.345618 3.406885 1.539260 2.555674 0.000000 1.398429 1.252924 4.263201 1.522177 2.520688 2.503828 0.000000 4.856336 4.416795 1.260200 2.564181 1.533514 3.227052 3.871159 0.000000 3.780425 3.398366 4.574684 2.570954 3.242030 1.419058 3.007191 4.115257 0.000000 3.945648 4.672702 3.402582 2.561115 3.539529 1.416003 3.672589 3.675167 2.445930 0.000000 4.932979 4.738031 5.490838 3.869930 4.518337 2.456332 4.352603 5.146446 1.412326 2.824604 0.000000 5.062588 5.721976 4.560115 3.863887 4.735835 2.454702 4.837303 4.800872 2.823750 1.413400 2.444797 0.000000 6.236793 5.401380 2.435477 3.925160 2.594544 4.411705 5.111776 1.521024 4.996512 4.865698 5.884694 5.772385 0.000000 5.482190 5.753240 5.488983 4.379608 5.140430 2.840642 5.116052 5.439701 2.450498 2.451137 1.414554 1.413734 6.233424 0.000000 2.489916 3.271767 2.476592 1.103848 2.168938 2.155203 2.141809 2.669804 3.448753 2.611079 4.607443 4.020017 4.177645 4.838319 0.000000 4.243445 2.925781 3.272915 2.203470 1.104761 2.734114 2.905237 2.177582 2.913878 3.873979 4.122766 4.848100 2.703521 4.954745 3.089461 0.000000 3.800681 2.773403 3.002117 2.194534 1.110721 3.501556 2.640635 2.138979 4.143216 4.519261 5.488006 5.776950 2.976822 6.187266 2.621594 1.763166 0.000000 3.765280 2.760930 5.035543 2.775841 3.199196 2.183962 2.788189 4.351752 1.097418 3.441825 2.176713 3.921136 5.110744 3.442802 3.816901 2.647486 3.902558 0.000000 4.062071 5.086800 2.930719 2.750332 3.700193 2.173761 3.957786 3.559599 3.436756 1.095411 3.919937 2.181664 4.855771 3.444855 2.346676 4.294981 4.569281 4.344681 0.000000 5.655495 5.190485 6.454312 4.745442 5.268874 3.447264 5.032072 5.985204 2.175902 3.920521 1.095930 3.439042 6.572166 2.179982 5.576420 4.696593 6.177071 2.501991 5.015857 0.000000 5.857408 6.726169 4.998323 4.735563 5.595324 3.444425 5.765870 5.446432 3.919466 2.175615 3.439439 1.095729 6.387293 2.179798 4.698588 5.795836 6.626404 5.016859 2.509026 4.347007 0.000000 6.415899 5.259545 3.246674 4.270457 2.757988 4.966341 5.201801 2.181371 5.419810 5.645567 6.420017 6.610178 1.105383 6.959372 4.627792 2.720816 2.775671 5.311922 5.690839 7.010637 7.313139 0.000000 7.010487 6.378363 2.589420 4.726817 3.518069 5.197433 5.990518 2.168365 5.906482 5.419424 6.712669 6.286707 1.100913 6.886758 4.771951 3.774606 3.827969 6.124023 5.236469 7.447783 6.748769 1.809888 0.000000 6.575341 5.630084 3.050082 4.194065 2.975167 4.319328 5.396380 2.153596 4.652864 4.751533 5.344116 5.428039 1.107996 5.701389 4.620600 2.727165 3.590928 4.796673 4.940288 5.933093 6.061365 1.778208 1.794979 0.000000 6.492219 6.772083 6.449516 5.475372 6.198270 3.936422 6.177487 6.427509 3.443710 3.444500 2.181733 2.181194 7.118222 1.095783 5.912644 5.954785 7.255402 4.347488 4.351268 2.513331 2.513832 7.869938 7.722537 6.494830 0.000000 0.996067 2.395466 5.875447 3.280980 4.447385 3.960897 1.967397 5.704371 4.358931 4.839138 5.469602 5.861406 7.020976 6.135875 3.456967 4.860502 4.397808 4.160774 5.024306 6.056068 6.678315 7.093659 7.839477 7.350175 7.100671 0.000000 C11H12O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.1,14.1/rA:26OO1O1CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s6;s9;s10;s8;s11s12;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7149339 0.5863816 0.4079550 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= 5886 NPrTT= 30220 LenC2= 5501 LenP2D= 18847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.908828092778 -650.842399087034 0.066429005745 -651.116478880470 -0.274079793436 -651.144536836874 -0.028057956404 -651.218173303248 -0.073636466374 -651.223770378040 -0.005597074792 -651.225019233941 -0.001248855901 -651.225097768423 -0.000078534482 -651.225102350867 -0.000004582444 -651.225080971067 0.000021379800 -651.225080868243 0.000000102825 -651.225081236212 -0.000000367969 -651.225081313562 -0.000000077351 -651.225081319091 -0.000000005528 -651.225081320472 -0.000000001382 -651.225081320523 -0.000000000050 -651.225081320553 -0.000000000031 -651.225081320537 0.000000000016 -651.225081321 18 6.480675684483e+02 -3.232170719696e+03 1.077073634862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 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= 7.11D-15 1.23D-09 XBig12= 2.02D+02 5.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 7.77D+01 2.59D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 1.89D-01 5.29D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.55D-04 1.06D-03. 51 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.68D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.66D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 6.06D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.239 15.928 115.112 -0.827 10.931 116.457 207.518 44.874 185.479 -2.623 46.214 264.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212S 2018-01-27T12:23:18.000+01:00 -18.81626 -18.77392 -18.76415 -10.04386 -10.00074 -9.93403 -9.92464 -9.91982 -9.91003 -9.90921 -9.90865 -9.90853 -9.90661 -9.90655 -1.02323 -0.95983 -0.94260 -0.78704 -0.74559 -0.69761 -0.67719 -0.66505 -0.63065 -0.56277 -0.55083 -0.52784 -0.48348 -0.46523 -0.45711 -0.43293 -0.42086 -0.41299 -0.40699 -0.40193 -0.39519 -0.38395 -0.37553 -0.37167 -0.35136 -0.34740 -0.33686 -0.33039 -0.31952 -0.31433 -0.30263 -0.29832 -0.28193 -0.24235 -0.22887 -0.22344 -0.20916 -0.07173 -0.06260 -0.04279 -0.03509 0.03359 0.07846 0.08775 0.09624 0.09942 0.10649 0.12287 0.12845 0.13419 0.14162 0.14560 0.15328 0.15721 0.15958 0.16708 0.18746 0.20301 0.20916 0.21626 0.22836 0.23085 0.24498 0.25183 0.25659 0.26496 0.27680 0.27776 0.29024 0.29590 0.31443 0.32918 0.33290 0.34022 0.34991 0.35566 0.36957 0.37889 0.38594 0.39666 0.40046 0.40475 0.41607 0.42740 0.44545 0.44933 0.46623 0.47651 0.48227 0.48334 0.50236 0.52418 0.53805 0.54462 0.57772 0.59364 0.60254 0.61357 0.63101 0.64899 0.66330 0.67711 0.68934 0.72278 0.74496 0.75688 0.76962 0.80233 0.82792 0.84880 0.86848 0.88670 0.90794 0.91305 0.92900 0.94106 0.96733 0.98060 1.02020 1.04374 1.06532 1.06631 1.09248 1.10273 1.11938 1.14754 1.18255 1.22293 1.25469 1.28506 1.34393 1.37480 1.50025 1.62111 1.65041 1.72101 22.29350 22.41915 22.45527 22.54248 22.55518 22.60621 22.61159 22.65498 22.67827 22.68490 22.77728 41.45836 41.52208 41.53577 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 C C C C C C C C C C C H H H H H H H H H H H H -0.398635 -0.235753 -0.221488 -0.285708 -0.548852 0.482965 0.119105 0.259580 -0.397638 -0.417402 -0.230904 -0.223825 -0.773852 -0.242142 0.287684 0.257811 0.256832 0.255212 0.254911 0.226117 0.228729 0.236580 0.256040 0.246491 0.229624 0.378516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.020118 -0.235753 -0.221488 0.001976 -0.034209 0.482965 0.119105 0.259580 -0.142426 -0.162490 -0.004787 0.004904 -0.034741 -0.012518 0.00000 -5.13540682e-02 -6.50719898e-02 6.13191829e-01 1.27239135e+02 1.59282448e+01 1.15111810e+02 -8.26882745e-01 1.09305493e+01 1.16456929e+02 -7.6250 -0.0006 -0.0004 -0.0002 4.9563 12.4477 25.9855 35.1768 42.6476 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 25.8282 35.0820 42.5555 51.2565 94.9733 114.8370 121.8725 173.2745 218.8762 281.4946 303.5133 329.6754 404.1000 439.9107 471.5375 486.7661 545.1818 588.9373 597.9565 616.7946 623.6067 703.1811 706.7009 757.0330 780.4336 815.7787 856.8265 879.8830 910.9122 929.6991 967.5433 980.5378 990.5057 997.7617 1020.9380 1034.3299 1037.8753 1082.6763 1094.6441 1172.1009 1173.9420 1178.7198 1192.4758 1203.1238 1227.7347 1278.1432 1308.4674 1342.7936 1354.0662 1370.3758 1384.4279 1430.0228 1442.6486 1444.1362 1454.2561 1482.0930 1593.9511 1610.0183 1632.9902 1649.1695 2976.6352 2981.1636 3043.6144 3057.4219 3064.9740 3117.5706 3123.3104 3128.0641 3139.6794 3150.6926 3165.1005 3508.0276 6.5298 4.5467 3.8182 5.6683 3.8090 1.4575 2.7140 3.1714 6.0347 4.1028 3.6275 5.4710 2.8204 2.5777 2.8107 3.4030 3.3114 3.8656 3.3705 3.2588 1.9721 4.1498 1.8253 1.9462 2.4607 4.0849 1.2458 1.9046 2.6104 1.5510 2.2314 1.4291 5.4191 1.3175 2.3172 2.0329 2.4688 1.6500 2.3426 1.2729 1.3697 1.8887 1.1206 1.6829 1.4972 1.5126 2.0434 1.3080 1.8539 1.2536 6.4650 1.0977 1.0733 2.1253 1.0584 2.2339 6.1206 5.9889 7.9475 8.2585 1.0583 1.0451 1.0871 1.0898 1.0951 1.0869 1.1004 1.0869 1.0920 1.0960 1.1015 1.0639 0.0026 0.0033 0.0041 0.0088 0.0202 0.0113 0.0238 0.0561 0.1703 0.1915 0.1969 0.3503 0.2714 0.2939 0.3682 0.4751 0.5799 0.7900 0.7100 0.7304 0.4519 1.2090 0.5371 0.6572 0.8830 1.6017 0.5389 0.8688 1.2762 0.7898 1.2307 0.8095 3.1325 0.7728 1.4230 1.2814 1.5668 1.1395 1.6538 1.0303 1.1121 1.5461 0.9389 1.4353 1.3297 1.4559 2.0612 1.3895 2.0027 1.3871 7.3006 1.3226 1.3161 2.6115 1.3188 2.8911 9.1621 9.1466 12.4867 13.2337 5.5245 5.4722 5.9336 6.0021 6.0612 6.2239 6.3244 6.2658 6.3424 6.4103 6.5012 7.7142 2.3775 0.7960 0.9231 6.1727 1.7490 1.9242 4.4050 1.6173 0.6576 0.5308 2.2182 1.0361 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