Gaussian 09 GINC-KIMIK2068 CBGUSER 000066787 EM64L-G09RevD.01 30-May-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 248.18999999999994 0 1 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9249.inp" -scrdir="/scratch/" chk=000066787.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 5 10 10 11 11 12 13 14 14 15 4 6 7 10 5 8 9 11 13 19 20 21 12 13 12 14 16 15 15 17 18 1.6341 1.4547 1.4537 1.7492 1.6349 1.4558 1.4547 1.7459 1.3626 0.9726 0.9862 0.9861 1.395 1.395 1.3949 1.3949 1.0858 1.3949 1.3948 1.0864 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 8 8 9 13 1 2 1 1 12 2 2 12 10 10 11 3 3 10 11 11 15 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 10 7 10 10 8 9 11 9 11 11 19 20 21 12 13 13 12 14 14 11 16 16 10 15 15 15 17 17 14 18 18 107.0391 108.1703 105.1177 120.7872 107.8747 106.8325 106.9504 108.079 105.2339 120.6424 107.9975 106.9552 109.11 115.3988 115.3797 119.1379 120.868 119.994 120.0351 119.9614 120.0035 119.9941 120.5444 119.4606 121.004 118.9875 120.0084 120.006 121.3246 118.6677 119.994 120.8003 119.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 4 4 6 6 7 7 8 9 11 5 5 8 8 9 9 19 19 1 1 13 13 1 1 12 12 2 2 14 14 2 2 12 12 3 3 10 10 11 11 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 13 13 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 12 13 12 13 12 13 21 21 21 12 14 12 14 12 14 10 15 11 16 11 16 3 15 3 15 10 16 10 16 15 17 15 17 14 18 14 18 13 18 13 18 -52.7893 175.6023 61.751 -109.995 69.9073 3.9619 -176.1358 135.2202 -44.8775 -52.8817 175.8189 61.8123 -90.0443 89.9981 23.9208 -156.0369 155.1671 -24.7905 179.9801 0.0518 179.9028 -0.4317 -0.0004 179.6652 0.181 -179.8915 -179.9176 0.0099 -179.9623 0.3685 -0.0047 -179.6739 179.9579 -0.525 0.0003 179.5174 179.9146 0.0515 -0.0144 -179.8775 0.0093 179.8745 -179.5206 0.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 126 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 21 21 21 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= 6105 NPrTT= 30712 LenC2= 5383 LenP2D= 17568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.60D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00132 0.00328 0.01052 0.01727 0.01782 0.02011 0.02157 0.02158 0.02160 0.02161 0.02176 0.02183 0.02498 0.08648 0.09857 0.10730 0.12315 0.13381 0.15687 0.15737 0.15912 0.16001 0.16008 0.16150 0.16450 0.16962 0.18842 0.21564 0.21675 0.22490 0.24565 0.24624 0.24911 0.25121 0.25756 0.27839 0.29459 0.30905 0.35218 0.35277 0.35309 0.42456 0.42546 0.43690 0.46326 0.46480 0.46713 0.49964 0.50190 0.50552 0.51376 0.52715 0.55093 0.85852 0.93141 0.93872 RFO step: Lambda=-3.60803820D-07. 1 2 3 0.00138541 0.00000318 0.00000000 0.00000331 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.49467 3.05227 3.05052 3.55766 3.50471 3.05416 3.05543 3.52673 2.60836 1.86998 1.89248 1.89307 2.64680 2.67633 2.64932 2.65481 2.07243 2.68492 2.65727 2.06835 2.07136 1.91118 1.90235 1.66637 2.08827 1.85750 1.99099 1.89736 1.90344 1.66024 2.11523 1.92937 1.90345 1.96391 1.86752 1.88368 2.02308 2.11755 2.14245 2.07006 2.05773 2.15532 2.03341 2.10712 2.14255 2.06151 2.15424 2.06743 2.06958 2.09586 2.11762 2.09817 2.09106 2.09396 1.67269 -0.64171 -2.69774 -1.96896 1.18692 -0.01063 -3.13793 2.33082 -0.79648 1.03916 -1.30083 3.02408 -1.50539 1.64966 0.45257 -2.67556 2.81952 -0.30861 3.13112 -0.01691 -3.12571 0.03134 0.00137 -3.12477 -0.02003 3.12767 3.13685 0.00136 -3.12732 -0.00152 0.00002 3.12581 3.12332 -0.00194 -0.00411 -3.12936 -3.14068 0.00195 -0.00555 3.13708 0.00684 -3.13579 3.13188 -0.01075 -0.00004 -0.00010 -0.00004 0.00009 0.00013 -0.00024 0.00023 -0.00002 0.00009 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00003 0.00012 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00026 -0.00026 -0.00020 0.00050 0.00066 -0.00048 0.00011 0.00005 0.00033 0.00013 -0.00004 -0.00003 -0.00005 0.00016 0.00015 0.00012 0.00009 0.00008 0.00003 0.00004 0.00003 -0.00014 -0.00043 0.00044 0.00036 -0.00006 -0.00015 -0.00031 -0.00013 0.00044 0.00024 -0.00017 -0.00003 -0.00017 -0.00007 -0.00020 0.00017 0.00009 -0.00026 0.00001 0.00030 -0.00031 0.00038 0.00002 -0.00039 -0.00006 -0.00001 0.00007 0.00010 0.00010 -0.00020 0.00002 0.00004 -0.00006 0.00308 0.00306 0.00315 -0.00024 -0.00058 -0.00024 -0.00059 0.00006 -0.00028 0.00134 0.00137 0.00126 -0.00037 -0.00046 -0.00055 -0.00064 -0.00040 -0.00049 -0.00126 -0.00108 -0.00041 -0.00035 -0.00006 0.00000 0.00043 0.00026 0.00006 -0.00011 0.00009 0.00003 0.00019 0.00013 -0.00003 -0.00020 -0.00013 -0.00030 -0.00001 -0.00013 0.00017 0.00005 -0.00005 0.00006 0.00012 0.00024 -0.00016 -0.00010 0.00005 0.00006 0.00016 -0.00012 0.00019 -0.00015 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00033 -0.00008 0.00035 0.00025 -0.00001 -0.00019 0.00004 0.00013 -0.00015 -0.00008 0.00009 -0.00004 -0.00002 -0.00013 0.00009 0.00006 -0.00008 0.00003 0.00000 -0.00003 0.00002 -0.00005 -0.00001 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00299 0.00297 0.00305 -0.00033 -0.00050 -0.00056 -0.00073 -0.00037 -0.00055 -0.00135 -0.00138 -0.00130 0.00016 0.00023 0.00017 0.00023 0.00009 0.00016 0.00010 -0.00089 0.00014 -0.00017 0.00032 0.00000 -0.00078 0.00016 -0.00096 -0.00002 -0.00019 0.00013 -0.00026 0.00006 -0.00017 0.00020 -0.00010 0.00027 0.00064 0.00067 -0.00035 -0.00032 0.00041 0.00038 0.00004 0.00001 0.00010 -0.00036 -0.00015 0.00057 0.00082 -0.00060 0.00030 -0.00010 0.00034 0.00011 -0.00004 -0.00003 -0.00006 0.00012 0.00017 0.00008 0.00008 0.00004 0.00004 0.00003 0.00003 -0.00047 -0.00051 0.00079 0.00061 -0.00007 -0.00034 -0.00026 0.00000 0.00029 0.00016 -0.00008 -0.00008 -0.00019 -0.00020 -0.00011 0.00023 0.00001 -0.00023 0.00001 0.00028 -0.00028 0.00033 0.00000 -0.00033 -0.00011 0.00002 0.00008 0.00010 0.00010 -0.00020 0.00000 0.00008 -0.00008 0.00606 0.00603 0.00620 -0.00057 -0.00109 -0.00080 -0.00132 -0.00031 -0.00083 -0.00001 -0.00001 -0.00004 -0.00021 -0.00023 -0.00039 -0.00041 -0.00030 -0.00033 -0.00116 -0.00196 -0.00027 -0.00053 0.00026 0.00000 -0.00034 0.00042 -0.00090 -0.00014 -0.00011 0.00016 -0.00007 0.00020 -0.00020 0.00000 -0.00023 -0.00003 0.00063 0.00054 -0.00018 -0.00027 0.00036 0.00044 0.00016 0.00025 3.49477 3.05191 3.05037 3.55823 3.50553 3.05356 3.05573 3.52663 2.60871 1.87009 1.89244 1.89304 2.64674 2.67645 2.64949 2.65489 2.07250 2.68495 2.65731 2.06839 2.07139 1.91071 1.90185 1.66716 2.08888 1.85743 1.99065 1.89710 1.90344 1.66052 2.11539 1.92929 1.90337 1.96371 1.86732 1.88357 2.02331 2.11757 2.14222 2.07007 2.05800 2.15503 2.03373 2.10712 2.14222 2.06140 2.15426 2.06751 2.06968 2.09596 2.11742 2.09817 2.09113 2.09388 1.67875 -0.63568 -2.69154 -1.96953 1.18583 -0.01143 -3.13925 2.33051 -0.79731 1.03915 -1.30084 3.02403 -1.50559 1.64943 0.45218 -2.67598 2.81922 -0.30894 3.12997 -0.01887 -3.12598 0.03081 0.00163 -3.12477 -0.02037 3.12809 3.13594 0.00123 -3.12742 -0.00136 -0.00006 3.12600 3.12312 -0.00194 -0.00434 -3.12939 -3.14005 0.00249 -0.00573 3.13682 0.00720 -3.13535 3.13204 -0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000046 0.008774 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.242304e-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 1 1 1 1 2 2 2 2 3 3 4 5 10 10 11 11 12 13 14 14 15 4 6 7 10 5 8 9 11 13 19 20 21 12 13 12 14 16 15 15 17 18 1.8493 1.6152 1.6143 1.8826 1.8546 1.6162 1.6169 1.8663 1.3803 0.9896 1.0015 1.0018 1.4006 1.4163 1.402 1.4049 1.0967 1.4208 1.4062 1.0945 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 7 5 5 5 8 8 9 13 1 2 1 1 12 2 2 12 10 10 11 3 3 10 11 11 15 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 10 7 10 10 8 9 11 9 11 11 19 20 21 12 13 13 12 14 14 11 16 16 10 15 15 15 17 17 14 18 18 109.5023 108.9968 95.4759 119.649 106.4271 114.0751 108.7106 109.0593 95.1245 121.1935 110.545 109.0594 112.5235 107.001 107.9271 115.9141 121.3269 122.7536 118.6056 117.899 123.4905 116.5055 120.7291 122.7591 118.1156 123.4287 118.4547 118.5783 120.0841 121.3307 120.2162 119.8086 119.9751 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 7 10 4 4 6 6 7 7 8 9 11 5 5 8 8 9 9 19 19 1 1 13 13 1 1 12 12 2 2 14 14 2 2 12 12 3 3 10 10 11 11 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 4 4 4 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 13 13 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 20 20 20 12 13 12 13 12 13 21 21 21 12 14 12 14 12 14 10 15 11 16 11 16 3 15 3 15 10 16 10 16 15 17 15 17 14 18 14 18 13 18 13 95.8382 -36.7674 -154.569 -112.8131 68.0056 -0.6088 -179.79 133.5464 -45.6348 59.5394 -74.5322 173.2668 -86.2523 94.5188 25.9305 -153.2984 161.5468 -17.6821 179.4001 -0.9687 -179.09 1.7957 0.0784 -179.0359 -1.1476 179.2025 179.728 0.0781 -179.182 -0.0873 0.0009 179.0955 178.9528 -0.1109 -0.2354 -179.2991 -179.9478 0.1117 -0.3178 179.7417 0.392 -179.6676 179.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.18999999999994 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.430244 0.000000 3.012799 5.898043 0.000000 1.634132 6.254185 3.272814 0.000000 6.017402 1.634941 6.521468 7.148288 0.000000 1.454658 5.305123 4.409916 2.485864 5.806937 0.000000 1.453717 6.403232 2.826036 2.503056 6.749047 2.528657 0.000000 5.376234 1.455773 6.502279 6.099577 2.485984 4.907814 6.539394 0.000000 6.518085 1.454726 6.468253 7.157166 2.503082 6.565071 7.467666 2.528685 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74092 1.22756 0.97485 1.00651 1.16828 0.34227 1.79986 1.80084 1.79797 0.20774 0.20722 0.20841 0.75376 0.76488 0.72424 0.38482 0.30097 0.38579 0.74092 1.22756 0.97482 1.00657 1.16688 0.34682 1.80046 1.80124 1.79711 0.20774 0.20680 0.20877 0.76098 0.77187 0.71280 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0.81408 0.74872 0.53274 0.91240 0.93886 0.80899 0.00876 0.15413 0.26026 0.50354 0.16002 0.50973 0.19618 0.51389 0.23443 0.48892 0.13379 0.46990 0.12896 0.46895 0.12636 0.6456 5.6104 0.3461 5.6580 -142.9373 -92.5261 -97.6310 6.6242 14.3197 1.0498 -31.9059 18.5054 13.4005 6.6242 14.3197 1.0498 35.1123 125.2801 7.3536 20.8720 28.2756 2.0032 8.2177 -6.1200 -5.2310 -19.1550 -4487.5795 -972.2788 -278.8870 66.8197 63.6038 114.9910 5.8600 51.7646 -3.3018 -799.3061 -713.8175 -228.2477 2.8445 37.1470 9.7986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.18999999999994 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596509 0.000000 3.070627 6.038086 0.000000 1.849297 6.370878 3.183600 0.000000 5.969732 1.854614 6.489374 7.174134 0.000000 1.615190 5.407235 4.606568 2.832508 5.728445 0.000000 1.614266 6.793501 3.109382 2.822985 6.852757 2.791831 0.000000 5.628576 1.616191 6.766077 6.313108 2.823958 5.024165 7.005211 0.000000 6.875551 1.616865 6.742122 7.430352 2.830593 6.875618 8.040186 2.816593 0.000000 1.882633 4.110011 2.398623 2.762005 4.627884 2.805886 2.937624 4.553664 5.202545 0.000000 4.099621 1.866266 4.171969 4.846521 2.746062 4.362068 5.204790 2.865673 2.840409 2.383256 0.000000 2.794782 2.820251 3.703430 3.729553 3.454980 2.965705 4.032452 3.177100 4.100748 1.400627 1.401959 0.000000 2.884888 4.659314 1.380286 3.316431 5.180519 4.131882 3.447346 5.446367 5.394005 1.416251 2.793253 2.472636 0.000000 4.685074 2.812508 3.734775 5.226314 3.542215 5.338096 5.555663 4.091733 3.094150 2.803433 1.404865 2.472395 2.450895 0.000000 4.195390 4.126136 2.466697 4.575550 4.713371 5.237059 4.810573 5.240852 4.483677 2.437604 2.416800 2.851877 1.420796 1.406167 0.000000 2.883462 2.976365 4.574198 3.925239 3.527101 2.431046 4.230073 2.789397 4.467150 2.175829 2.198205 1.096680 3.462730 3.472781 3.948426 0.000000 5.778647 2.912703 4.644338 6.266037 3.632086 6.379613 6.625227 4.378308 2.614161 3.897555 2.170991 3.451908 3.451805 1.094526 2.185377 4.363439 0.000000 5.067905 4.984685 2.733470 5.285968 5.524125 6.237665 5.487288 6.202719 5.069747 3.434472 3.414880 3.947990 2.183685 2.172314 1.096118 5.044512 2.523005 0.000000 4.059692 6.516150 0.989552 4.042976 6.962650 5.591697 3.980973 7.395516 7.021352 3.250919 4.673567 4.449268 1.982632 3.950771 2.556599 5.400935 4.696044 2.400056 0.000000 2.346447 7.338141 3.663838 1.001457 8.060682 3.274360 2.832123 7.242940 8.423848 3.614069 5.803080 4.646487 4.077819 6.150714 5.399520 4.780928 7.196640 6.030308 4.468114 0.000000 6.813349 2.363658 7.483058 8.022842 1.001768 6.408324 7.722370 2.993736 3.115800 5.560151 3.648271 4.324141 6.168638 4.462306 5.685332 4.235534 4.435016 6.474013 7.962622 8.907280 0.000000 0.8607467 0.2731925 0.2329763 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 30712 LenC2= 5295 LenP2D= 17056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1552.51224461283 -1552.27308982130 0.239154791521 -1553.06783406471 -0.794744243411 -1553.20082413394 -0.132990069222 -1553.36840904852 -0.167584914579 -1553.38689507370 -0.018486025187 -1553.39262598510 -0.005730911396 -1553.39309863344 -0.000472648342 -1553.39315354237 -0.000054908932 -1553.39315485202 -0.000001309642 -1553.39315536963 -0.000000517612 -1553.39309750448 0.000057865152 -1553.39309762026 -0.000000115788 -1553.39309758847 0.000000031792 -1553.39309776682 -0.000000178351 -1553.39309777957 -0.000000012743 -1553.39309778017 -0.000000000605 -1553.39309778026 -0.000000000090 -1553.39309778025 0.000000000011 -1553.39309778023 0.000000000018 -1553.39309778 20 1.551252999628e+03 -6.370431065638e+03 1.914278435198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53990397e-01 2.20731008e+00 1.36166050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.041501529 0.051527857 0.029813975 0.061586470 0.025999301 -0.032035462 0.015989421 -0.012177808 0.001610781 0.041067169 0.019512915 0.071366519 -0.026938287 0.005151775 -0.080947292 -0.055352405 -0.160853969 -0.011505058 0.106000125 0.057422959 -0.105418163 0.017258230 -0.155771856 0.062480248 -0.104673486 0.106431036 0.060151602 -0.037297454 0.017591568 0.011121418 0.043626055 0.018917190 -0.007902284 -0.002775366 -0.006257338 -0.001565154 0.002577947 0.012776606 -0.001916371 -0.002167579 0.013515418 -0.000832900 -0.018839006 0.000974505 0.000647443 0.002371983 -0.008613784 0.001675922 -0.006900792 0.000477650 0.001353048 0.001575827 0.006436682 0.000091508 0.004875200 0.017247296 0.000039913 -0.001576999 -0.004525155 0.005289035 0.001094477 -0.005782850 -0.003518728 0.160853969 0.047179004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1553.53846474629 -1553.53853670261 -0.000071956318 -1553.53851760337 0.000019099238 -1553.53853809382 -0.000020490444 -1553.53853837964 -0.000000285820 -1553.53869795533 -0.000159575690 -1553.53869728153 0.000000673793 -1553.53869796188 -0.000000680340 -1553.53869810674 -0.000000144863 -1553.53869822425 -0.000000117514 -1553.53869823219 -0.000000007936 -1553.53869823244 -0.000000000250 -1553.53869823251 -0.000000000068 -1553.53869823251 -0.000000000005 -1553.53869823252 -0.000000000011 -1553.53869823 15 1.548241927554e+03 -6.227979096491e+03 1.846181212089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.340821 -88.340679 -18.853366 -18.820032 -18.818556 -18.803105 -18.802888 -18.800815 -18.799010 -10.046282 -10.001693 -9.998131 -9.983943 -9.980538 -9.975011 -7.931121 -7.930811 -5.950669 -5.950255 -5.949769 -5.949519 -5.948336 -5.948191 -1.040131 -1.022894 -1.020861 -0.935915 -0.935505 -0.919726 -0.916294 -0.855746 -0.769945 -0.756631 -0.681772 -0.674707 -0.628485 -0.589067 -0.561263 -0.521577 -0.500899 -0.493980 -0.492629 -0.473148 -0.455681 -0.437894 -0.433440 -0.424306 -0.423660 -0.397700 -0.384261 -0.382811 -0.364558 -0.361616 -0.306110 -0.301505 -0.298034 -0.293389 -0.287865 -0.286943 -0.279256 -0.276321 -0.271983 -0.265296 -0.263575 -0.260694 -0.142300 -0.135083 -0.116672 -0.106324 -0.069350 -0.059871 -0.029368 -0.026442 -0.008474 -0.000005 0.003981 0.035858 0.039090 0.049512 0.074181 0.106552 0.113670 0.134097 0.185423 0.193336 0.199441 0.225798 0.254027 0.282095 0.287641 0.293207 0.307799 0.317083 0.331527 0.336291 0.346410 0.350551 0.354261 0.362912 0.395820 0.407766 0.410160 0.437946 0.440993 0.448180 0.475341 0.493540 0.509580 0.514641 0.552631 0.560417 0.565530 0.577699 0.584143 0.586074 0.598076 0.612263 0.632604 0.644615 0.655512 0.662574 0.687694 0.710570 0.725501 0.737929 0.752665 0.756768 0.771907 0.778246 0.779150 0.792696 0.803205 0.816766 0.827037 0.848929 0.858886 0.872995 0.915344 0.940153 0.979222 0.991899 1.010240 1.038762 1.075444 1.097948 1.140968 1.259416 1.275441 1.277735 1.355375 1.367597 1.411314 1.565257 1.607691 1.700041 4.979625 5.000400 5.026047 5.032977 5.055576 5.077596 7.237456 7.345069 22.206224 22.475724 22.516227 22.591296 22.636184 22.720953 41.335567 41.338213 41.388936 41.399909 41.426559 41.439577 41.471873 191.458623 191.588237 121.098511 121.098395 29.115983 29.119218 29.118971 29.118262 29.118229 29.118319 29.117953 15.956424 15.952473 15.952714 15.953524 15.954696 15.954496 18.408077 18.408724 17.470651 17.471467 17.476604 17.476828 17.477342 17.478112 2.572077 2.583169 2.601587 2.777867 2.775726 2.868950 2.873852 1.612985 1.892907 1.811350 2.477281 2.420674 1.831123 2.226466 1.573377 1.913930 1.896569 1.995048 2.235555 2.000765 1.297367 2.061009 2.470802 1.662319 2.117563 1.759953 2.303566 2.209268 2.153770 1.542089 1.687972 1.933520 2.239952 2.287692 2.212560 2.114342 2.235079 2.336427 2.358822 2.022826 2.295303 2.461533 3.324588 3.317975 2.111638 2.054680 2.836630 2.811702 2.697517 2.659611 2.696313 2.467486 2.852677 1.495134 1.535998 2.120150 1.803377 2.045412 1.497261 1.768959 1.167488 1.446827 1.766380 1.318492 1.583758 1.495161 1.705449 1.605112 2.113842 2.089093 1.868279 2.222127 2.048192 1.764847 2.107259 2.014594 2.332040 2.437611 2.075073 2.352837 1.696168 2.318266 2.676075 2.658385 2.782017 2.665457 3.267413 2.576293 2.626407 2.473284 2.524598 2.289347 2.459130 2.234949 2.715984 2.548943 2.562210 2.607813 2.587679 2.693011 2.755817 2.524780 2.690628 2.675170 2.776676 2.556143 2.549662 2.848634 2.832355 2.535900 2.877253 2.965706 2.736688 2.932973 2.896500 3.094326 3.104249 2.981391 3.032812 3.118394 3.169643 2.890084 2.698430 3.707586 4.083107 4.550206 3.620807 4.563549 4.561690 4.763785 4.776520 5.106639 13.810165 13.805007 13.873042 13.875725 13.878025 13.870676 29.677220 29.751638 57.406581 57.408582 57.405984 57.397006 57.397578 57.386628 105.861363 105.861323 105.856065 105.854785 105.853605 105.851765 105.844646 495.255329 495.398545 1.548241927554D+03 PT3607.700S 2017-05-30T15:25:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O O O O C C C C C C H H H H H H 1.203106 1.184214 -0.354605 -0.569258 -0.576674 -0.537972 -0.491657 -0.529382 -0.518427 -0.357861 -0.221480 -0.210264 0.448735 -0.180585 -0.353211 0.336444 0.294084 0.251680 0.377288 0.401139 0.404686 0.00000 -18.80310 -18.80289 -18.80081 -18.79901 -10.04628 -10.00169 -9.99813 -9.98394 -9.98054 -9.97501 -7.93112 -7.93081 -5.95067 -5.95025 -5.94977 -5.94952 -5.94834 -5.94819 -1.04013 -1.02289 -1.02086 -0.93591 -0.93550 -0.91973 -0.91629 -0.85575 -0.76995 -0.75663 -0.68177 -0.67471 -0.62849 -0.58907 -0.56126 -0.52158 -0.50090 -0.49398 -0.49263 -0.47315 -0.45568 -0.43789 -0.43344 -0.42431 -0.42366 -0.39770 -0.38426 -0.38281 -0.36456 -0.36162 -0.30611 -0.30151 -0.29803 -0.29339 -0.28787 -0.28694 -0.27926 -0.27632 -0.27198 -0.26530 -0.26358 -0.26069 -0.14230 -0.13508 -0.11667 -0.10632 -0.06935 -0.05987 -0.02937 -0.02644 -0.00847 0.00000 0.00398 0.03586 0.03909 0.04951 0.07418 0.10655 0.11367 0.13410 0.18542 0.19334 0.19944 0.22580 0.25403 0.28210 0.28764 0.29321 0.30780 0.31708 0.33153 0.33629 0.34641 0.35055 0.35426 0.36291 0.39582 0.40777 0.41016 0.43795 0.44099 0.44818 0.47534 0.49354 0.50958 0.51464 0.55263 0.56042 0.56553 0.57770 0.58414 0.58607 0.59808 0.61226 0.63260 0.64461 0.65551 0.66257 0.68769 0.71057 0.72550 0.73793 0.75266 0.75677 0.77191 0.77825 0.77915 0.79270 0.80320 0.81677 0.82704 0.84893 0.85889 0.87299 0.91534 0.94015 0.97922 0.99190 1.01024 1.03876 1.07544 1.09795 1.14097 1.25942 1.27544 1.27773 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22733 0.97812 1.00478 1.16423 0.53908 1.79741 1.79704 1.79523 0.20878 0.20838 0.20970 0.70708 0.70767 0.66954 0.42307 0.36450 0.43846 0.74107 1.22733 0.97813 1.00472 1.16395 0.53840 1.79792 1.79704 1.79494 0.20878 0.20778 0.21019 0.71385 0.71416 0.66052 0.46387 0.29906 0.47684 1.13229 0.85942 0.95131 0.89445 1.09746 1.06197 1.30112 0.33128 0.24773 0.50343 1.13265 0.85919 0.96593 0.95868 1.05268 1.30186 0.98435 0.32927 0.56277 0.40470 1.13266 0.85919 0.96558 0.95863 1.14160 1.26142 0.93397 0.43133 0.51492 0.36391 1.13289 0.85883 0.98616 1.01059 1.17374 0.88040 1.20241 0.45763 0.30730 0.47733 1.13291 0.85883 0.98687 1.01422 1.01349 1.21925 1.01686 0.38319 0.47618 0.37979 1.13290 0.85883 0.98660 1.01255 1.24224 0.88018 1.12903 0.49672 0.31069 0.43508 1.13289 0.85884 0.98542 1.01132 1.06662 1.02886 1.15957 0.40714 0.38969 0.45442 1.17436 0.81388 0.74033 0.63345 0.84018 0.87243 0.87980 0.01629 -0.02266 0.26273 1.17438 0.81392 0.74548 0.59840 0.80467 0.91606 0.87292 -0.05891 -0.05014 0.25480 1.17438 0.81395 0.75624 0.57877 0.88856 0.99490 0.73089 -0.09784 0.20275 0.17563 1.17445 0.81393 0.78039 0.29290 0.81684 0.91970 0.79290 -0.00173 -0.14755 0.16657 1.17441 0.81404 0.76041 0.54283 0.95770 0.91749 0.72992 0.08803 0.01075 0.19325 1.17432 0.81414 0.74888 0.53369 0.89389 0.93381 0.80677 -0.01100 0.16139 0.26155 0.49398 0.16956 0.50405 0.20264 0.50905 0.24012 0.47731 0.14031 0.47265 0.13995 0.47201 0.13884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O O O O C C C C C C H H H H H H 1.018546 1.001471 -0.380482 -0.552073 -0.563202 -0.487284 -0.481599 -0.484826 -0.494782 -0.210797 -0.071576 -0.218218 0.391591 -0.188843 -0.317451 0.336461 0.293307 0.250832 0.382378 0.387404 0.389145 0.00000 4.76817614e-01 2.48785183e+00 -1.05409712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2119 6.3235 -0.2679 6.4442 -108.4724 -93.3316 -107.0942 9.3980 17.0053 2.8187 -5.5064 9.6345 -4.1281 9.3980 17.0053 2.8187 62.5335 137.1964 -6.9092 24.8738 2.0819 -3.7603 -1.7626 7.1246 -6.6653 -23.7353 -3937.1821 -1062.3397 -408.1018 140.3208 351.0039 143.5056 11.7903 -61.0920 3.3999 -822.4080 -681.7122 -267.4369 22.2459 14.5855 31.9744 0 -1553.5386982 5.351E-9 8.095E-5 -4.0938437,7.1629905,-3.0691468,6.9871512,12.6430257,2.0955991 C01 [X(C6H6O7S2)] 0.4768176 2.4878518 -0.1054097 @ 0.000051732 -0.000119456 -0.000012315 0.000207565 -0.000353531 0.000151425 0.000090808 -0.000008803 0.000055071 0.000031537 -0.000059169 -0.000048686 -0.000032604 -0.000026514 -0.000117262 0.000031986 0.000091643 0.000052567 -0.000032213 0.000029960 0.000038535 -0.000009237 0.000220627 -0.000107841 -0.000156107 0.000157898 0.000067272 -0.000029077 -0.000023928 -0.000064339 -0.000117490 -0.000027650 0.000015446 0.000052276 0.000053906 0.000021446 -0.000089962 -0.000001100 -0.000049694 0.000022877 -0.000000941 -0.000008696 -0.000002620 0.000017530 0.000024910 -0.000009299 -0.000013128 -0.000011985 -0.000001287 0.000011735 0.000002325 -0.000006970 0.000008009 0.000008686 -0.000003061 0.000030353 -0.000011031 -0.000012839 0.000001882 0.000010584 0.000013986 0.000010678 -0.000016418 248.18999999999994 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066787 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H6O7S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.18999999999994 0 1 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17274.inp" -scrdir="/scratch/" chk=000066787-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 000066787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000376 0.000086 0.017547 0.004582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.682032e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.0172244195 178 408 178 65 65 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 21 21 21 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 0 248.18999999999994 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596509 0.000000 3.070627 6.038086 0.000000 1.849298 6.370878 3.183600 0.000000 5.969732 1.854615 6.489374 7.174134 0.000000 1.615190 5.407235 4.606568 2.832508 5.728445 0.000000 1.614266 6.793502 3.109382 2.822986 6.852757 2.791831 0.000000 5.628576 1.616191 6.766077 6.313108 2.823958 5.024165 7.005212 0.000000 6.875551 1.616865 6.742121 7.430352 2.830593 6.875617 8.040186 2.816593 0.000000 1.882633 4.110011 2.398623 2.762005 4.627884 2.805886 2.937625 4.553664 5.202545 0.000000 4.099621 1.866266 4.171969 4.846522 2.746062 4.362068 5.204791 2.865673 2.840409 2.383256 0.000000 2.794782 2.820251 3.703429 3.729553 3.454981 2.965705 4.032452 3.177101 4.100748 1.400626 1.401959 0.000000 2.884889 4.659314 1.380286 3.316431 5.180519 4.131882 3.447347 5.446368 5.394004 1.416252 2.793253 2.472636 0.000000 4.685075 2.812508 3.734775 5.226314 3.542215 5.338096 5.555664 4.091734 3.094150 2.803433 1.404865 2.472395 2.450895 0.000000 4.195390 4.126136 2.466696 4.575550 4.713371 5.237059 4.810573 5.240853 4.483677 2.437604 2.416801 2.851877 1.420795 1.406167 0.000000 2.883463 2.976364 4.574198 3.925240 3.527101 2.431046 4.230074 2.789397 4.467150 2.175829 2.198205 1.096681 3.462730 3.472781 3.948426 0.000000 5.778647 2.912703 4.644337 6.266037 3.632086 6.379613 6.625227 4.378308 2.614162 3.897554 2.170991 3.451907 3.451804 1.094526 2.185377 4.363439 0.000000 5.067906 4.984685 2.733470 5.285968 5.524124 6.237665 5.487289 6.202719 5.069746 3.434472 3.414880 3.947990 2.183684 2.172313 1.096118 5.044512 2.523005 0.000000 4.059692 6.516151 0.989553 4.042976 6.962650 5.591698 3.980973 7.395517 7.021352 3.250920 4.673568 4.449268 1.982632 3.950772 2.556599 5.400936 4.696044 2.400057 0.000000 2.346447 7.338141 3.663838 1.001457 8.060682 3.274361 2.832123 7.242941 8.423848 3.614069 5.803080 4.646487 4.077819 6.150714 5.399520 4.780928 7.196639 6.030308 4.468114 0.000000 6.813349 2.363659 7.483058 8.022842 1.001768 6.408324 7.722370 2.993736 3.115800 5.560151 3.648271 4.324142 6.168638 4.462306 5.685333 4.235534 4.435016 6.474013 7.962623 8.907281 0.000000 C6H6O7S2 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 0 248.18999999999994 AuxInfo=1/0/N:14,15,12,11,13,10,3,5,8,9,4,6,7,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:21SSOOOO1O1O1O1C3C3C3C3C3C3HHHHHH/rB:;;s1;s2;s1;s1;s2;s2;s1;s2;s10s11;s3s10;s11;s13s14;s12;s14;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8607466 0.2731925 0.2329762 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= 6105 NPrTT= 30712 LenC2= 5295 LenP2D= 17056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1552.56004413224 -1551.80156649757 0.758477634668 -1552.24970270184 -0.448136204264 -1551.54664365494 0.703059046898 -1553.39256309414 -1.845919439203 -1553.09984484925 0.292718244897 -1553.44474049784 -0.344895648594 -1553.52521456022 -0.080474062381 -1553.53456980693 -0.009355246708 -1553.53819457922 -0.003624772290 -1553.53838482691 -0.000190247693 -1553.53852914712 -0.000144320213 -1553.53854564915 -0.000016502028 -1553.53854696698 -0.000001317825 -1553.53868287564 -0.000135908666 -1553.53868294694 -0.000000071295 -1553.53868265604 0.000000290902 -1553.53868306671 -0.000000410669 -1553.53868308832 -0.000000021616 -1553.53868308965 -0.000000001332 -1553.53868309013 -0.000000000479 -1553.53868309022 -0.000000000087 -1553.53868309021 0.000000000007 -1553.53868309021 0.000000000004 -1553.53868309 24 1.548241924027e+03 -6.227979028962e+03 1.846181197425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890350. IVT= 116424 IEndB= 116424 NGot= 4160749568 MDV= 4033726799 LenX= 4033726799 LenY= 4033694674 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780465. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.11D-14 1.52D-09 XBig12= 4.42D+02 7.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.11D-14 1.52D-09 XBig12= 4.13D+02 3.71D+00. 63 vectors produced by pass 2 Test12= 1.11D-14 1.52D-09 XBig12= 1.22D+00 1.66D-01. 63 vectors produced by pass 3 Test12= 1.11D-14 1.52D-09 XBig12= 2.31D-03 8.00D-03. 60 vectors produced by pass 4 Test12= 1.11D-14 1.52D-09 XBig12= 1.10D-06 8.78D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.52D-09 XBig12= 9.95D-11 9.05D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.52D-09 XBig12= 1.97D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 334 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.688 -5.669 144.849 -2.558 -0.839 91.449 378.326 -17.731 381.381 -36.687 5.864 244.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.700S 2017-05-30T15:27:05.000+02:00 -88.34082 -88.34069 -18.85336 -18.82003 -18.81856 -18.80311 -18.80289 -18.80081 -18.79901 -10.04628 -10.00169 -9.99813 -9.98394 -9.98054 -9.97501 -7.93113 -7.93081 -5.95067 -5.95025 -5.94977 -5.94952 -5.94834 -5.94819 -1.04013 -1.02289 -1.02086 -0.93592 -0.93550 -0.91973 -0.91629 -0.85575 -0.76994 -0.75663 -0.68177 -0.67471 -0.62848 -0.58907 -0.56126 -0.52158 -0.50090 -0.49398 -0.49263 -0.47315 -0.45568 -0.43789 -0.43344 -0.42430 -0.42366 -0.39770 -0.38426 -0.38281 -0.36456 -0.36161 -0.30611 -0.30151 -0.29803 -0.29339 -0.28786 -0.28694 -0.27926 -0.27632 -0.27198 -0.26530 -0.26358 -0.26069 -0.14230 -0.13508 -0.11667 -0.10632 -0.06935 -0.05987 -0.02936 -0.02644 -0.00847 -0.00001 0.00398 0.03586 0.03909 0.04951 0.07418 0.10655 0.11367 0.13410 0.18544 0.19334 0.19945 0.22580 0.25405 0.28210 0.28766 0.29320 0.30780 0.31708 0.33151 0.33629 0.34641 0.35053 0.35427 0.36291 0.39582 0.40777 0.41016 0.43796 0.44097 0.44819 0.47535 0.49353 0.50959 0.51464 0.55263 0.56041 0.56553 0.57770 0.58414 0.58607 0.59807 0.61227 0.63261 0.64463 0.65551 0.66257 0.68770 0.71057 0.72551 0.73793 0.75267 0.75677 0.77191 0.77825 0.77915 0.79270 0.80320 0.81677 0.82705 0.84893 0.85888 0.87301 0.91534 0.94016 0.97922 0.99191 1.01025 1.03876 1.07548 1.09796 1.14096 1.25941 1.27543 1.27774 1.35537 1.36759 1.41131 1.56525 1.60769 1.70004 4.97963 5.00041 5.02604 5.03298 5.05556 5.07759 7.23745 7.34506 22.20623 22.47573 22.51623 22.59130 22.63619 22.72096 41.33556 41.33821 41.38894 41.39991 41.42656 41.43958 41.47187 191.45862 191.58823 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 S S O O O O O O O C C C C C C H H H H H H 1.018558 1.001435 -0.380491 -0.552095 -0.563201 -0.487290 -0.481611 -0.484817 -0.494791 -0.210736 -0.071536 -0.218282 0.391614 -0.188861 -0.317453 0.336500 0.293292 0.250831 0.382378 0.387405 0.389148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O O O O O O C C C C C C 1.018558 1.001435 0.001887 -0.164689 -0.174053 -0.487290 -0.481611 -0.484817 -0.494791 -0.210736 -0.071536 0.118219 0.391614 0.104431 -0.066622 0.00000 -4.29257376e-01 2.49118900e+00 1.94049057e-01 1.92688406e+02 -5.66873379e+00 1.44848736e+02 -2.55816066e+00 -8.38727073e-01 9.14487286e+01 -9.3954 -0.0025 -0.0019 0.0014 3.4319 4.4892 22.8413 41.9268 80.1348 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 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