Gaussian 09 GINC-KIMIK2133 CBGUSER 000073544 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22063.inp" -scrdir="/scratch/" chk=000073544.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 8 9 6 20 7 21 10 22 11 23 7 8 12 9 13 10 14 11 15 16 17 18 19 1.4381 1.4382 1.4147 0.9722 1.4148 0.9722 1.4182 0.9724 1.4182 0.9725 1.5124 1.5207 1.0967 1.5205 1.0961 1.5184 1.0976 1.5183 1.0975 1.095 1.0941 1.0949 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 10 11 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 10 1 1 1 7 7 11 4 4 4 8 8 16 5 5 5 9 9 18 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 20 21 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 108.487 107.5983 108.4462 107.1257 107.5537 112.064 110.9913 108.6174 101.3249 111.096 112.6716 112.0545 110.9909 108.5086 101.3373 111.1807 112.7048 106.3772 109.6565 106.8202 113.2074 111.331 109.2138 106.3682 109.6635 106.6599 113.2059 111.5904 109.1083 108.8371 107.5943 108.8088 110.8929 111.2522 109.3595 108.8322 107.6418 108.5023 111.5407 111.3362 108.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 3 6 6 6 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 6 6 6 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 10 14 7 11 15 7 8 12 6 9 13 8 16 17 9 18 19 3 9 13 3 9 13 3 9 13 1 10 14 1 10 14 1 10 14 1 11 15 1 11 15 1 11 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 12.7912 135.5507 -106.2163 12.82 135.5763 -106.403 -175.2587 -62.7719 61.6234 -55.6121 56.8841 -178.7545 -179.9038 -59.6734 58.7112 -58.3334 62.6999 -179.6324 -84.1181 157.4952 37.5035 157.4975 39.1108 -80.8809 37.5899 -80.7969 159.2115 -152.1472 87.357 -36.1357 -32.992 -153.4878 83.0194 85.7898 -34.706 -158.1987 -152.1637 87.3387 -36.2142 -33.013 -153.5107 82.9365 85.8911 -34.6065 -158.1594 60.9178 -57.2519 -179.2017 179.5323 61.3627 -60.5871 -55.8186 -173.9883 64.062 60.9206 -57.6913 -179.5293 179.5277 60.9157 -60.9222 -55.5661 -174.1781 63.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3904 LenP2D= 13788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.13D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00238 0.00344 0.00575 0.00849 0.00959 0.01380 0.01512 0.03232 0.03320 0.04322 0.04515 0.04808 0.05489 0.05513 0.05797 0.05898 0.06012 0.06213 0.06540 0.06627 0.07089 0.08074 0.08304 0.10282 0.11373 0.11852 0.12654 0.13524 0.13828 0.14433 0.15497 0.16082 0.16226 0.16788 0.17709 0.19426 0.19970 0.22701 0.22869 0.27362 0.28763 0.29198 0.31050 0.31580 0.32399 0.33500 0.34090 0.34150 0.34269 0.34339 0.34357 0.34446 0.34876 0.35525 0.42435 0.43608 0.44019 0.45370 0.52837 0.52959 0.52987 0.53173 RFO step: Lambda=-2.33020102D-07. 1 2 3 0.00078862 0.00000118 0.00000000 0.00000272 0.00000246 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.82757 2.83930 2.77868 1.87071 2.77747 1.87749 2.77050 1.86927 2.77043 1.87970 2.93391 2.95499 2.09318 2.90512 2.07770 2.88150 2.09408 2.90613 2.08541 2.09910 2.10350 2.09378 2.08535 1.86417 1.91571 1.88303 1.91996 1.86137 1.87598 1.96155 1.93249 1.82347 1.89870 1.96533 1.92540 1.93311 1.84963 1.81081 1.94008 2.00613 1.85113 1.89742 1.89887 2.00236 1.90924 1.90216 1.78605 1.91167 1.83612 2.03632 1.96077 1.91745 1.86940 1.95487 1.92648 1.90933 1.90508 1.89807 1.91089 1.94749 1.84798 1.93230 1.92537 1.89810 0.38635 2.54805 -1.66579 -0.67407 1.49728 -2.72587 3.04663 -1.23976 0.97494 -1.33084 0.66397 2.85059 -2.87839 -0.78494 1.33271 -0.80741 1.33790 -2.88294 -2.58238 1.62968 -0.53582 1.61360 -0.45753 -2.62304 -0.48908 -2.56021 1.55747 -1.97532 2.21327 0.06989 0.05328 -2.04132 2.09848 2.11088 0.01628 -2.12710 -1.37455 2.82255 0.58612 0.69126 -1.39483 2.65193 2.81319 0.72710 -1.50933 1.31424 -0.80812 -2.88306 -2.90021 1.26061 -0.81433 -0.75303 -2.87538 1.33286 0.95839 -1.19591 2.98537 2.97569 0.82139 -1.28052 -1.05022 3.07866 0.97675 0.00007 -0.00022 -0.00003 -0.00001 0.00006 0.00002 0.00007 0.00002 -0.00008 0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00037 -0.00072 -0.00006 0.00002 0.00019 0.00001 -0.00006 -0.00001 -0.00011 0.00002 0.00005 -0.00014 -0.00001 0.00009 -0.00001 -0.00013 0.00002 0.00016 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00024 0.00006 0.00017 0.00000 0.00009 0.00017 -0.00030 -0.00012 -0.00028 0.00028 0.00012 -0.00020 0.00010 -0.00003 -0.00028 -0.00005 -0.00013 0.00045 -0.00007 0.00004 0.00009 0.00043 0.00022 -0.00046 -0.00002 -0.00014 -0.00018 0.00000 0.00001 0.00002 0.00009 0.00006 0.00013 -0.00002 0.00022 -0.00011 -0.00029 0.00008 0.00070 0.00105 0.00100 -0.00054 -0.00081 -0.00064 -0.00002 0.00028 0.00019 -0.00226 -0.00251 -0.00230 -0.00088 -0.00098 -0.00089 0.00076 0.00069 0.00091 0.00063 0.00055 0.00066 0.00047 0.00039 0.00050 0.00067 0.00059 0.00070 -0.00087 -0.00089 -0.00121 -0.00057 -0.00059 -0.00091 -0.00089 -0.00091 -0.00123 0.00040 0.00005 0.00069 0.00009 -0.00026 0.00038 0.00006 -0.00029 0.00035 0.00007 0.00017 0.00003 -0.00003 0.00007 -0.00007 0.00023 0.00033 0.00019 -0.00082 -0.00081 -0.00064 -0.00069 -0.00067 -0.00051 -0.00126 -0.00124 -0.00107 0.00009 -0.00046 -0.00003 -0.00004 0.00004 0.00002 0.00024 0.00005 -0.00013 -0.00001 -0.00013 0.00009 -0.00003 0.00009 0.00002 -0.00009 0.00001 -0.00002 0.00006 -0.00003 -0.00007 0.00004 -0.00003 0.00011 0.00012 -0.00004 0.00020 0.00001 -0.00015 -0.00003 0.00015 -0.00014 0.00025 -0.00008 0.00005 -0.00024 0.00020 0.00015 -0.00030 0.00012 0.00009 -0.00024 -0.00002 -0.00004 0.00000 0.00020 0.00013 0.00000 -0.00013 -0.00011 -0.00017 0.00026 0.00013 0.00010 -0.00003 0.00006 -0.00025 -0.00003 -0.00009 0.00002 -0.00013 0.00007 0.00006 0.00006 -0.00042 -0.00055 -0.00046 0.00050 0.00044 0.00067 -0.00004 -0.00031 -0.00033 -0.00189 -0.00182 -0.00168 0.00080 0.00102 0.00104 0.00055 0.00060 0.00060 -0.00027 -0.00010 -0.00018 -0.00009 0.00009 0.00001 -0.00004 0.00013 0.00006 0.00053 0.00079 0.00055 0.00025 0.00050 0.00027 0.00042 0.00068 0.00044 -0.00029 -0.00032 -0.00043 -0.00026 -0.00029 -0.00040 -0.00045 -0.00049 -0.00060 -0.00067 -0.00090 -0.00076 -0.00075 -0.00098 -0.00084 -0.00063 -0.00086 -0.00072 0.00031 0.00030 0.00013 0.00041 0.00039 0.00023 0.00032 0.00030 0.00013 0.00046 -0.00118 -0.00009 -0.00001 0.00023 0.00003 0.00018 0.00003 -0.00025 0.00002 -0.00009 -0.00005 -0.00004 0.00018 0.00002 -0.00023 0.00003 0.00014 0.00010 -0.00005 -0.00005 0.00005 -0.00003 0.00009 0.00009 -0.00006 -0.00004 0.00007 0.00001 -0.00004 0.00024 0.00004 -0.00005 -0.00021 -0.00023 0.00004 0.00032 -0.00004 -0.00020 0.00009 -0.00018 -0.00028 -0.00015 0.00041 -0.00008 0.00025 0.00022 0.00044 0.00009 -0.00057 -0.00019 0.00012 -0.00005 0.00010 -0.00002 0.00008 -0.00016 0.00004 0.00004 0.00000 0.00009 -0.00004 -0.00023 0.00014 0.00028 0.00050 0.00054 -0.00005 -0.00037 0.00003 -0.00007 -0.00003 -0.00015 -0.00416 -0.00432 -0.00398 -0.00008 0.00005 0.00015 0.00131 0.00129 0.00151 0.00036 0.00045 0.00049 0.00038 0.00047 0.00051 0.00063 0.00072 0.00075 -0.00034 -0.00010 -0.00066 -0.00032 -0.00008 -0.00064 -0.00047 -0.00023 -0.00079 0.00011 -0.00028 0.00026 -0.00017 -0.00056 -0.00002 -0.00039 -0.00078 -0.00025 -0.00060 -0.00073 -0.00073 -0.00077 -0.00091 -0.00091 -0.00039 -0.00053 -0.00053 -0.00052 -0.00051 -0.00051 -0.00028 -0.00028 -0.00028 -0.00094 -0.00094 -0.00094 2.82803 2.83812 2.77859 1.87069 2.77770 1.87752 2.77069 1.86930 2.77018 1.87972 2.93382 2.95494 2.09314 2.90530 2.07772 2.88128 2.09410 2.90627 2.08550 2.09905 2.10345 2.09383 2.08532 1.86426 1.91580 1.88297 1.91993 1.86144 1.87599 1.96150 1.93273 1.82351 1.89865 1.96512 1.92517 1.93315 1.84994 1.81076 1.93989 2.00622 1.85095 1.89713 1.89872 2.00277 1.90916 1.90241 1.78627 1.91211 1.83622 2.03575 1.96058 1.91757 1.86936 1.95497 1.92646 1.90941 1.90492 1.89810 1.91093 1.94749 1.84807 1.93226 1.92514 1.89823 0.38663 2.54855 -1.66525 -0.67412 1.49691 -2.72584 3.04656 -1.23979 0.97479 -1.33500 0.65965 2.84660 -2.87847 -0.78489 1.33286 -0.80610 1.33920 -2.88142 -2.58202 1.63013 -0.53534 1.61398 -0.45706 -2.62253 -0.48846 -2.55949 1.55822 -1.97566 2.21317 0.06923 0.05295 -2.04140 2.09784 2.11041 0.01605 -2.12789 -1.37444 2.82227 0.58638 0.69109 -1.39538 2.65191 2.81280 0.72632 -1.50957 1.31364 -0.80885 -2.88380 -2.90099 1.25971 -0.81524 -0.75342 -2.87591 1.33233 0.95788 -1.19643 2.98486 2.97541 0.82111 -1.28079 -1.05117 3.07772 0.97581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000028 0.006175 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.352637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 8 9 6 20 7 21 10 22 11 23 7 8 12 9 13 10 14 11 15 16 17 18 19 1.4963 1.5025 1.4704 0.9899 1.4698 0.9935 1.4661 0.9892 1.466 0.9947 1.5526 1.5637 1.1077 1.5373 1.0995 1.5248 1.1081 1.5379 1.1036 1.1108 1.1131 1.108 1.1035 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 8 6 7 10 11 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 10 1 1 1 7 7 11 4 4 4 8 8 16 5 5 5 9 9 18 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 20 21 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 106.809 109.7621 107.8899 110.0058 106.6489 107.4856 112.3883 110.7234 104.477 108.7876 112.6051 110.3172 110.7591 105.9758 103.7516 111.1586 114.9429 106.0622 108.7141 108.7971 114.7268 109.3912 108.9858 102.3329 109.5306 105.202 116.6726 112.3441 109.8616 107.109 112.0058 110.3791 109.3965 109.1531 108.7512 109.4858 111.583 105.8813 110.7126 110.3156 108.7529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 3 6 6 6 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 7 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 8 8 8 9 9 9 6 6 6 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 10 14 7 11 15 7 8 12 6 9 13 8 16 17 9 18 19 3 9 13 3 9 13 3 9 13 1 10 14 1 10 14 1 10 14 1 11 15 1 11 15 1 11 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 22.1361 145.9927 -95.4428 -38.6213 85.788 -156.1809 174.5588 -71.0328 55.8599 -76.2517 38.0427 163.3266 -164.9198 -44.9736 76.3586 -46.2613 76.6562 -165.1801 -147.9593 93.3736 -30.7005 92.4523 -26.2147 -150.2889 -28.0223 -146.6894 89.2365 -113.1774 126.8111 4.0044 3.0525 -116.959 120.2343 120.9444 0.9329 -121.8739 -78.7559 161.7199 33.5823 39.6064 -79.9177 151.9446 161.1838 41.6597 -86.478 75.3003 -46.3018 -165.1872 -166.17 72.2279 -46.6575 -43.1453 -164.7474 76.3672 54.9118 -68.5206 171.0492 170.4945 47.062 -73.3682 -60.1734 176.3941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.576271 0.000000 3.576329 3.117210 0.000000 2.814261 4.426524 5.893189 0.000000 2.814355 5.893195 4.426279 5.259706 0.000000 2.369303 1.414705 2.428148 3.760279 4.682793 0.000000 2.369137 2.428200 1.414808 4.682729 3.760060 1.512391 0.000000 1.438056 2.419732 3.611302 2.388961 4.199859 1.520663 2.345845 0.000000 1.438173 3.611308 2.419686 4.199801 2.388861 2.345940 1.520516 2.334082 0.000000 2.417105 3.227491 4.780538 1.418168 5.172803 2.537233 3.699619 1.518363 3.531669 0.000000 2.417259 4.780601 3.227188 5.173012 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6PY 6PZ 5 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85940 0.93939 0.90885 0.96698 1.14167 1.33934 0.17916 0.36255 0.42957 1.13228 0.85948 0.94515 0.90248 1.00960 1.20694 1.25192 0.20265 0.42904 0.45185 1.13227 0.85951 0.94387 0.89950 1.27250 1.20140 0.99813 0.47380 0.42451 0.19115 1.13230 0.85950 0.94528 0.90291 1.16228 1.04854 1.25255 0.35097 0.28879 0.46753 1.13226 0.85957 0.94223 0.88840 1.16216 0.99897 1.31290 0.38639 0.23775 0.50903 1.17432 0.81400 0.74487 0.54079 0.88931 0.82510 0.88991 0.10344 0.08303 0.14859 1.17431 0.81401 0.74324 0.53158 0.85553 0.82767 0.91992 0.05315 0.04811 0.21195 1.17436 0.81399 0.74804 0.52652 0.80212 0.83343 0.95465 0.00213 0.05161 0.16081 1.17437 0.81397 0.74952 0.51668 0.81653 0.83254 0.94004 0.00857 0.08867 0.18030 1.17433 0.81416 0.74844 0.59364 0.93109 0.76757 0.92831 0.17051 0.05067 0.18737 1.17433 0.81417 0.74796 0.58526 0.93263 0.77103 0.92301 0.16964 0.08134 0.15300 0.52214 0.25740 0.51611 0.18957 0.51614 0.22600 0.52045 0.25252 0.52047 0.27401 0.52341 0.30447 0.51980 0.28199 0.51756 0.24468 0.49962 0.16246 0.49890 0.17267 0.49963 0.15250 0.49176 0.14809 -4.9304 0.6157 -2.3142 5.4812 -60.4437 -80.1408 -60.7308 2.8898 6.4395 -2.6443 6.6614 -13.0357 6.3743 2.8898 6.4395 -2.6443 -84.0891 -31.9863 -4.3484 -24.6703 11.4591 -8.4447 5.9564 5.4980 -11.4129 -11.2591 -1215.8793 -974.4857 -142.2979 119.2332 40.6616 7.0736 -7.9743 -13.1332 -12.3483 -384.0932 -239.4339 -166.2206 27.2291 25.9619 16.4149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448908 0.000000 2.986164 3.662981 0.000000 2.983139 4.702324 5.076150 0.000000 2.839387 4.479979 4.922431 5.182182 0.000000 2.445157 1.470414 2.480987 3.828708 4.327720 0.000000 2.368030 2.438119 1.469772 4.735125 3.863204 1.552557 0.000000 1.496283 2.521675 3.223648 2.406211 3.783230 1.563713 2.463629 0.000000 1.502494 3.164161 2.474937 4.424954 2.453249 2.430747 1.537323 2.407613 0.000000 2.455203 3.694546 3.812118 1.466088 5.065966 2.600968 3.573823 1.524826 3.668074 0.000000 2.483428 3.248627 3.862480 5.107580 1.466048 3.190614 2.617419 3.137912 1.537856 4.597572 0.000000 3.225192 2.131128 2.510411 4.060283 5.396226 1.107663 2.178315 2.236885 3.334838 2.652250 4.263431 0.000000 3.363007 2.502649 2.063638 5.747404 4.248296 2.202625 1.099473 3.393755 2.235577 4.572148 2.842261 2.727759 0.000000 2.129640 2.512813 4.215012 2.507129 3.616337 2.196318 3.211872 1.108138 2.947815 2.156968 3.139740 2.970588 3.965347 0.000000 2.084438 4.217043 2.594775 5.029691 2.707249 3.382709 2.207058 3.305344 1.103550 4.344168 2.176236 4.139657 2.787395 3.929553 0.000000 2.586401 4.285572 3.350956 2.145624 5.406261 2.949244 3.544683 2.164251 3.713696 1.110797 4.923247 2.815309 4.593579 3.065261 4.151524 0.000000 3.407755 3.637917 4.240040 2.127214 5.908152 2.746899 4.009399 2.162847 4.426353 1.113126 5.283233 2.462847 4.876024 2.597932 5.196621 1.807722 0.000000 2.814119 2.510680 4.227773 4.950968 2.138212 2.876293 2.808023 2.922767 2.190413 4.437490 1.107982 3.972776 2.950003 2.636949 3.099969 4.976665 4.943654 0.000000 3.441458 3.767032 4.161611 6.181138 2.062151 3.862162 2.993665 4.113790 2.182008 5.578023 1.103520 4.870868 2.842785 4.171663 2.493406 5.818956 6.216670 1.797646 0.000000 4.008253 0.989935 4.405891 4.615449 5.153773 2.031359 3.311756 2.801112 4.003218 3.700498 4.057906 2.384335 3.450279 2.583573 5.078052 4.445341 3.396011 3.204759 4.655020 0.000000 2.573650 4.137212 0.993524 4.503565 4.828983 2.777458 2.011086 3.022864 2.490251 3.360190 4.014804 2.831430 2.870940 4.087672 2.457469 2.713459 3.963033 4.468860 4.478059 4.803394 0.000000 3.742032 5.564782 5.587662 0.989173 6.035690 4.596699 5.460079 3.268038 5.205020 2.029816 6.005307 4.659921 6.503683 3.481653 5.698218 2.345585 2.510111 5.910195 7.064956 5.444786 4.919382 0.000000 2.312963 4.510726 4.880154 4.329669 0.994694 4.167613 3.926373 3.288741 2.495077 4.396192 1.993570 5.184887 4.536443 3.106723 2.806661 4.761577 5.305996 2.485168 2.864494 5.075414 4.617554 5.149825 0.000000 1.1532496 0.8714337 0.7007362 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3922 LenP2D= 13872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.921102301092 -610.943506668107 -0.022404367015 -611.141152905077 -0.197646236970 -611.148294924074 -0.007142018997 -611.150634525394 -0.002339601320 -611.150640301203 -0.000005775810 -611.150646043062 -0.000005741859 -611.150718403772 -0.000072360710 -611.150718506524 -0.000000102752 -611.150718543610 -0.000000037086 -611.150718561155 -0.000000017545 -611.150718562451 -0.000000001296 -611.150718562448 0.000000000003 -611.150718562458 -0.000000000010 -611.150718562 14 6.095257001063e+02 -2.836733372367e+03 9.153138479630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93976946e+00 2.42222308e-01 -9.10492082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002162029 -0.031370113 -0.000532841 0.000894376 0.024417779 0.018148883 0.023793242 0.027443293 0.008357199 0.001805003 -0.022766025 0.020504104 0.025102775 -0.020211520 -0.014387346 -0.006499032 -0.007319639 0.012019445 -0.005364317 -0.000563551 -0.010749419 -0.022829333 -0.010556307 -0.003815479 0.019827649 0.004906094 0.007372042 0.007054007 0.005146206 -0.005988099 -0.005095562 0.006380346 0.002883325 0.003129864 -0.004974278 -0.013431255 0.000599746 0.002987766 0.002888422 -0.005295314 0.005811212 0.007308883 0.006294555 0.003689331 -0.009159799 0.006027205 0.008901903 -0.011718366 -0.007048785 0.015799841 0.001623862 -0.005437759 0.008996186 0.011492843 0.004318182 0.002687478 -0.003343770 -0.017541347 0.003480947 0.000541679 -0.000734892 -0.000055888 -0.016694533 -0.012155923 -0.011763660 -0.004369942 -0.013006371 -0.011067399 0.001050161 0.031370113 0.011856437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.176713632878 -611.176749946327 -0.000036313448 -611.176749754157 0.000000192169 -611.176750585003 -0.000000830846 -611.176750626940 -0.000000041937 -611.176750634937 -0.000000007997 -611.176750635348 -0.000000000411 -611.176750635370 -0.000000000022 -611.176750635357 0.000000000013 -611.176750635 9 6.084877414658e+02 -2.833389442677e+03 9.144395809022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -18.783866 -18.781996 -18.774037 -18.773500 -18.747893 -9.974278 -9.968185 -9.967119 -9.966482 -9.959313 -9.939948 -0.970071 -0.946751 -0.942019 -0.932937 -0.912464 -0.721484 -0.714065 -0.645686 -0.594620 -0.552548 -0.539259 -0.499276 -0.485968 -0.462306 -0.454983 -0.442572 -0.411743 -0.399642 -0.388745 -0.380450 -0.368533 -0.364681 -0.340092 -0.322095 -0.299986 -0.296953 -0.287067 -0.271503 -0.247154 -0.241201 -0.232565 -0.227321 -0.205206 0.001161 0.019496 0.033360 0.041157 0.065594 0.069828 0.085752 0.091649 0.112300 0.120223 0.129217 0.139370 0.142722 0.147913 0.156028 0.168188 0.180051 0.190699 0.199458 0.209107 0.226920 0.234071 0.254656 0.287352 0.305622 0.324233 0.335010 0.345904 0.357781 0.365953 0.369125 0.377710 0.385680 0.410858 0.418499 0.420588 0.450410 0.472495 0.497817 0.524508 0.559391 0.622848 0.633285 0.640083 0.668310 0.673335 0.705215 0.752490 0.780060 0.793954 0.799694 0.833649 0.854494 0.865569 0.880439 0.906621 0.925540 0.936656 0.956878 0.966288 0.990460 1.016956 1.041085 1.067789 1.069851 1.083828 1.107494 1.135567 1.156072 1.191091 1.202933 1.271795 1.282603 1.398605 1.642952 1.654190 1.682718 1.743857 1.803653 22.391011 22.484121 22.534877 22.605489 22.609993 22.635340 41.459825 41.484023 41.503426 41.511126 41.547563 29.118198 29.118084 29.118932 29.118177 29.118890 15.958767 15.958274 15.959121 15.957735 15.957497 15.958691 2.247943 2.563451 2.544395 2.588304 2.605785 1.732129 1.809202 1.709462 1.706430 1.572891 1.580902 1.576385 1.336770 1.663853 1.314912 1.562413 1.490730 1.471026 1.603237 1.532855 1.568068 1.486657 1.537886 2.180664 2.121403 2.116878 2.166917 2.183417 2.229970 2.251694 2.290689 2.272324 2.281862 1.765350 1.563314 1.644412 1.724405 1.954788 1.566601 1.698952 1.746089 1.522925 1.695792 1.344164 1.531098 1.527166 1.461251 1.834539 1.928383 1.922601 1.908713 1.748563 1.649094 1.875841 1.959788 1.976456 1.378335 1.451135 1.837524 1.996144 2.045334 2.186230 1.955325 2.144375 1.752687 1.968342 2.203515 2.007616 1.982095 2.301965 2.179944 1.662472 1.718457 1.961359 2.426159 2.557077 2.508405 2.439709 2.388728 2.724053 2.644758 2.687525 2.784438 2.663494 2.961534 3.087119 3.157326 3.137169 2.999838 2.734035 2.973920 2.721853 2.911398 2.753025 2.967457 2.982233 2.748871 2.688460 2.839793 2.752096 2.861717 2.909986 2.674768 2.759270 3.199589 2.992538 3.094622 4.551298 4.973846 4.847405 4.821694 5.252487 57.417394 57.410996 57.405336 57.392537 57.381613 57.374935 105.854096 105.850570 105.847839 105.849094 105.841776 6.084877414658D+02 PT2313.900S Wed Jun 7 02:05:31 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 O O O O O C C C C C C H H H H H H H H H H H H -0.259209 -0.391394 -0.396635 -0.410643 -0.429661 -0.213353 -0.179477 -0.067659 -0.121178 -0.366104 -0.352364 0.220460 0.294323 0.257860 0.227032 0.205529 0.172122 0.198211 0.237760 0.337924 0.328431 0.347873 0.360152 0.00000 -9.97428 -9.96818 -9.96712 -9.96648 -9.95931 -9.93995 -0.97007 -0.94675 -0.94202 -0.93294 -0.91246 -0.72148 -0.71406 -0.64569 -0.59462 -0.55255 -0.53926 -0.49928 -0.48597 -0.46231 -0.45498 -0.44257 -0.41174 -0.39964 -0.38875 -0.38045 -0.36853 -0.36468 -0.34009 -0.32210 -0.29999 -0.29695 -0.28707 -0.27150 -0.24715 -0.24120 -0.23257 -0.22732 -0.20521 0.00116 0.01950 0.03336 0.04116 0.06559 0.06983 0.08575 0.09165 0.11230 0.12022 0.12922 0.13937 0.14272 0.14791 0.15603 0.16819 0.18005 0.19070 0.19946 0.20911 0.22692 0.23407 0.25466 0.28735 0.30562 0.32423 0.33501 0.34590 0.35778 0.36595 0.36912 0.37771 0.38568 0.41086 0.41850 0.42059 0.45041 0.47249 0.49782 0.52451 0.55939 0.62285 0.63328 0.64008 0.66831 0.67334 0.70521 0.75249 0.78006 0.79395 0.79969 0.83365 0.85449 0.86557 0.88044 0.90662 0.92554 0.93666 0.95688 0.96629 0.99046 1.01696 1.04108 1.06779 1.06985 1.08383 1.10749 1.13557 1.15607 1.19109 1.20293 1.27179 1.28260 1.39861 1.64295 1.65419 1.68272 1.74386 1.80365 22.39101 22.48412 22.53488 22.60549 22.60999 22.63534 41.45983 41.48402 41.50343 41.51113 41.54756 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 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H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13248 0.85927 0.94984 0.93204 0.94510 1.18551 1.25102 0.19139 0.40996 0.43284 1.13235 0.85945 0.94419 0.92297 1.10463 1.34166 0.99069 0.35306 0.53140 0.27359 1.13237 0.85943 0.94711 0.91517 1.32719 1.13482 0.97100 0.52010 0.38049 0.25172 1.13236 0.85948 0.94630 0.91553 1.21653 1.02306 1.19466 0.41849 0.30997 0.42542 1.13236 0.85948 0.94776 0.90571 1.15290 0.96820 1.31306 0.39001 0.25648 0.51325 1.17447 0.81403 0.74495 0.57929 0.91886 0.89786 0.72552 0.18975 0.13249 0.00048 1.17444 0.81403 0.74736 0.54855 0.88863 0.92481 0.73818 0.09742 0.15116 0.04359 1.17446 0.81399 0.74720 0.53995 0.78484 0.85845 0.90373 -0.02207 0.06127 0.17210 1.17449 0.81396 0.75042 0.56264 0.79733 0.81112 0.93489 0.04186 0.09185 0.21350 1.17441 0.81418 0.74468 0.62992 0.90897 0.73792 0.94052 0.16020 0.06132 0.18953 1.17438 0.81424 0.74305 0.60965 0.95527 0.72871 0.91227 0.21852 0.06460 0.12179 0.51302 0.24273 0.51316 0.21047 0.51052 0.23841 0.51355 0.20778 0.51159 0.28968 0.51343 0.29690 0.51236 0.25315 0.51441 0.26333 0.48706 0.16573 0.48514 0.16512 0.48875 0.16054 0.47998 0.16332 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 O O O O O C C C C C C H H H H H H H H H H H H -0.289462 -0.453992 -0.439405 -0.441809 -0.439217 -0.177689 -0.128171 -0.033917 -0.192066 -0.361640 -0.342479 0.244246 0.276366 0.251065 0.278677 0.198728 0.189669 0.234490 0.222259 0.347206 0.349744 0.350702 0.356696 0.00000 -1.83695095e+00 5.62104072e-01 -4.21091548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6691 1.4287 -1.0703 4.9987 -60.3801 -76.8724 -63.7299 2.9828 0.7346 7.5156 6.6141 -9.8783 3.2642 2.9828 0.7346 7.5156 -44.1304 -2.0383 5.3288 -18.1964 20.4226 -16.4395 -23.9936 -6.7100 6.2740 -3.1169 -997.4057 -744.6499 -423.8760 72.8017 -53.5808 -14.7549 59.5139 -100.7356 44.0292 -307.1939 -219.5179 -226.7360 88.3510 -20.2013 0.7677 0 -611.1767506 4.973E-9 6.293E-5 4.9173858,-7.3442626,2.4268768,2.2176638,0.5461288,5.5876846 C01 [X(C6H12O5)] -1.836951 0.5621041 -0.4210915 @ 0.000236765 0.000127129 0.000001462 -0.000008527 -0.000006136 -0.000042111 -0.000053051 0.000040310 -0.000051414 0.000000219 -0.000076851 0.000046537 -0.000018114 0.000078767 0.000046406 0.000091233 0.000098406 0.000017184 0.000007895 0.000002565 0.000023304 -0.000174423 0.000007275 0.000009697 -0.000187214 -0.000252517 0.000002229 0.000060137 0.000073013 -0.000038585 0.000035583 -0.000041830 0.000008449 -0.000010366 -0.000043770 -0.000013031 -0.000016304 -0.000000792 0.000022693 0.000016064 0.000018862 0.000025777 -0.000013211 0.000016276 -0.000036931 -0.000008569 -0.000001567 0.000011740 0.000019391 -0.000024096 0.000012134 -0.000010276 0.000010583 0.000013902 -0.000010488 0.000002208 -0.000021701 0.000014951 0.000017938 -0.000005956 0.000041088 -0.000047152 -0.000017577 -0.000011229 -0.000003313 -0.000003768 -0.000001554 0.000004692 -0.000010440 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000073544 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24661.inp" -scrdir="/scratch/" chk=000073544-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000338 0.000091 0.090070 0.036096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.108916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.2853747298 134 312 134 44 44 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 23 23 23 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448908 0.000000 2.986164 3.662982 0.000000 2.983138 4.702325 5.076150 0.000000 2.839388 4.479980 4.922432 5.182183 0.000000 2.445156 1.470415 2.480987 3.828708 4.327720 0.000000 2.368029 2.438119 1.469772 4.735124 3.863204 1.552557 0.000000 1.496282 2.521675 3.223649 2.406210 3.783230 1.563713 2.463629 0.000000 1.502494 3.164161 2.474938 4.424954 2.453249 2.430747 1.537323 2.407613 0.000000 2.455202 3.694546 3.812118 1.466087 5.065966 2.600967 3.573823 1.524826 3.668074 0.000000 2.483428 3.248627 3.862481 5.107580 1.466048 3.190614 2.617420 3.137912 1.537856 4.597572 0.000000 3.225192 2.131129 2.510411 4.060283 5.396226 1.107664 2.178314 2.236886 3.334838 2.652251 4.263431 0.000000 3.363007 2.502649 2.063639 5.747404 4.248296 2.202625 1.099473 3.393755 2.235577 4.572148 2.842262 2.727758 0.000000 2.129639 2.512814 4.215012 2.507129 3.616337 2.196318 3.211871 1.108138 2.947815 2.156967 3.139740 2.970589 3.965347 0.000000 2.084439 4.217044 2.594776 5.029691 2.707249 3.382709 2.207058 3.305344 1.103551 4.344168 2.176236 4.139657 2.787396 3.929553 0.000000 2.586400 4.285572 3.350955 2.145624 5.406261 2.949244 3.544683 2.164252 3.713696 1.110798 4.923247 2.815309 4.593579 3.065261 4.151524 0.000000 3.407754 3.637917 4.240040 2.127214 5.908152 2.746899 4.009399 2.162847 4.426352 1.113126 5.283233 2.462847 4.876024 2.597932 5.196621 1.807722 0.000000 2.814118 2.510680 4.227773 4.950967 2.138213 2.876292 2.808022 2.922767 2.190413 4.437489 1.107982 3.972776 2.950003 2.636948 3.099969 4.976665 4.943653 0.000000 3.441458 3.767032 4.161612 6.181138 2.062150 3.862161 2.993665 4.113789 2.182008 5.578022 1.103519 4.870868 2.842785 4.171663 2.493406 5.818955 6.216670 1.797646 0.000000 4.008252 0.989934 4.405891 4.615448 5.153773 2.031359 3.311756 2.801113 4.003218 3.700498 4.057906 2.384335 3.450279 2.583573 5.078052 4.445341 3.396011 3.204758 4.655019 0.000000 2.573650 4.137213 0.993524 4.503565 4.828984 2.777458 2.011087 3.022865 2.490251 3.360190 4.014804 2.831430 2.870940 4.087673 2.457470 2.713458 3.963034 4.468860 4.478059 4.803394 0.000000 3.742031 5.564783 5.587662 0.989173 6.035690 4.596699 5.460079 3.268038 5.205020 2.029816 6.005306 4.659922 6.503683 3.481653 5.698218 2.345586 2.510111 5.910195 7.064955 5.444786 4.919381 0.000000 2.312963 4.510726 4.880155 4.329670 0.994695 4.167613 3.926373 3.288741 2.495078 4.396192 1.993569 5.184888 4.536444 3.106723 2.806661 4.761577 5.305996 2.485168 2.864494 5.075414 4.617555 5.149825 0.000000 C6H12O5 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s4s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1532495 0.8714337 0.7007362 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= 4095 NPrTT= 20770 LenC2= 3922 LenP2D= 13872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.971351009575 -610.982349461307 -0.010998451731 -611.166339244148 -0.183989782841 -611.173837512125 -0.007498267977 -611.176532269503 -0.002694757378 -611.176692498142 -0.000160228639 -611.176702967965 -0.000010469823 -611.176761324941 -0.000058356976 -611.176761265120 0.000000059820 -611.176761475814 -0.000000210694 -611.176761481557 -0.000000005743 -611.176761484284 -0.000000002727 -611.176761484364 -0.000000000080 -611.176761484388 -0.000000000023 -611.176761484 14 6.084877299981e+02 -2.833389374544e+03 9.144395083320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147457. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 7.13D+01 1.40D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.38D+01 4.62D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 3.89D-02 1.91D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.73D-05 3.57D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 7.77D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.85D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.644 1.346 77.034 -1.797 -0.749 72.906 128.961 4.011 124.122 -4.591 -1.837 120.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551.400S Wed Jun 7 02:07:03 2017 -18.78386 -18.78199 -18.77404 -18.77351 -18.74789 -9.97429 -9.96820 -9.96712 -9.96647 -9.95932 -9.93995 -0.97007 -0.94675 -0.94202 -0.93294 -0.91246 -0.72148 -0.71407 -0.64569 -0.59462 -0.55255 -0.53926 -0.49928 -0.48598 -0.46231 -0.45498 -0.44257 -0.41174 -0.39964 -0.38874 -0.38045 -0.36853 -0.36468 -0.34009 -0.32210 -0.29999 -0.29695 -0.28707 -0.27150 -0.24716 -0.24120 -0.23257 -0.22732 -0.20521 0.00115 0.01950 0.03335 0.04115 0.06559 0.06982 0.08575 0.09165 0.11230 0.12023 0.12922 0.13937 0.14272 0.14791 0.15602 0.16819 0.18005 0.19069 0.19946 0.20910 0.22691 0.23407 0.25466 0.28736 0.30563 0.32423 0.33501 0.34590 0.35778 0.36595 0.36912 0.37769 0.38568 0.41086 0.41847 0.42060 0.45040 0.47247 0.49781 0.52452 0.55942 0.62284 0.63329 0.64009 0.66831 0.67333 0.70521 0.75249 0.78006 0.79397 0.79969 0.83366 0.85449 0.86557 0.88044 0.90662 0.92554 0.93666 0.95688 0.96631 0.99046 1.01694 1.04108 1.06779 1.06985 1.08382 1.10750 1.13556 1.15608 1.19108 1.20293 1.27180 1.28259 1.39859 1.64296 1.65420 1.68273 1.74385 1.80364 22.39101 22.48412 22.53487 22.60549 22.61000 22.63533 41.45983 41.48402 41.50343 41.51112 41.54756 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 O O O O O C C C C C C H H H H H H H H H H H H -0.289468 -0.453955 -0.439380 -0.441828 -0.439200 -0.178043 -0.128023 -0.033565 -0.192285 -0.361650 -0.342401 0.244306 0.276385 0.251002 0.278702 0.198720 0.189663 0.234463 0.222237 0.347198 0.349734 0.350701 0.356687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.289468 -0.106757 -0.089646 -0.091127 -0.082513 0.066263 0.148362 0.217437 0.086417 0.026733 0.114299 0.00000 1.77687746e+00 -8.19165852e-01 1.98843025e-01 8.86444490e+01 1.34646680e+00 7.70338291e+01 -1.79687230e+00 -7.48566948e-01 7.29055673e+01 -15.9628 -0.0006 0.0007 0.0008 5.6643 11.5605 35.6410 79.1549 102.7007 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 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 35.3400 79.1318 102.6767 124.4372 149.7012 168.6366 191.7633 224.4001 250.7718 269.3787 314.8200 360.2519 380.1603 426.1736 433.4826 486.0544 522.2089 555.1062 645.0673 741.9805 772.3922 856.3225 911.4335 950.6095 954.8846 970.2316 989.7651 1008.7207 1015.7938 1033.4704 1043.1431 1073.4038 1088.8932 1137.9172 1178.8585 1195.8643 1205.2040 1223.2231 1238.6405 1249.3724 1273.5280 1285.8231 1300.8464 1325.7801 1342.2597 1359.8182 1372.5537 1384.8437 1411.8619 1455.2920 1478.5899 2928.5201 2985.9235 2991.0415 3004.4329 3010.4371 3059.8566 3078.3983 3107.1165 3508.2306 3524.4141 3570.6971 3582.4014 6.0438 5.1962 5.0885 3.0757 2.5265 1.6457 2.2716 1.3238 2.6117 4.4577 5.0139 5.1257 1.1120 3.7515 3.3304 1.1740 3.8338 3.3458 4.2065 3.5443 3.7739 3.2156 2.9124 3.8746 5.9710 2.4910 3.7352 2.6210 4.1660 2.5084 2.7873 1.9370 1.9752 1.1627 1.2134 1.2595 1.2272 1.1850 1.3405 1.4238 1.3774 1.3466 1.2835 1.3653 1.1745 1.3810 1.3039 1.2585 1.5171 1.0804 1.0889 1.0575 1.0969 1.0662 1.0873 1.0884 1.0882 1.0991 1.0883 1.0653 1.0657 1.0667 1.0668 0.0044 0.0192 0.0316 0.0281 0.0334 0.0276 0.0492 0.0393 0.0968 0.1906 0.2928 0.3919 0.0947 0.4014 0.3687 0.1634 0.6160 0.6074 1.0313 1.1497 1.3265 1.3893 1.4254 2.0629 3.2077 1.3816 2.1559 1.5713 2.5327 1.5785 1.7870 1.3149 1.3798 0.8870 0.9936 1.0612 1.0502 1.0446 1.2118 1.3094 1.3162 1.3118 1.2797 1.4139 1.2467 1.5046 1.4473 1.4221 1.7818 1.3481 1.4026 5.3438 5.7619 5.6199 5.7824 5.8116 6.0027 6.1365 6.1903 7.7247 7.7995 8.0129 8.0666 1.6323 5.4595 4.9915 13.6219 27.3228 66.8990 70.6224 102.7851 48.2283 18.1773 9.2511 2.8271 112.8730 8.8580 13.8642 155.7239 15.6876 8.9861 15.2621 8.1883 24.9727 45.0015 70.8303 48.2297 115.9662 38.9740 59.8827 8.2575 17.4741 58.9165 21.1970 30.6603 1.5157 11.4960 19.6537 37.8139 17.9065 19.3036 14.1996 21.7317 10.6009 10.5774 13.2975 15.1198 43.6232 1.0912 14.7132 23.1513 2.3734 7.2963 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