Gaussian 09 GINC-KIMIK2021 CBGUSER 000146775 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.07789999999994 0 1 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31795.inp" -scrdir="/scratch/" chk=000146775.chk nprocshared=4 mem=7GB #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 000146775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 5 5 5 6 7 8 8 9 9 9 10 10 11 12 13 8 19 7 7 6 9 10 11 11 13 18 13 14 15 12 16 12 17 1.2283 1.4012 0.9723 1.2636 1.2637 1.3359 1.4597 1.3544 1.3357 1.4019 1.3744 1.0136 1.5128 1.0957 1.0956 1.3735 1.0813 1.4078 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 5 3 3 4 2 2 13 5 5 5 13 13 14 5 5 12 6 6 7 10 10 11 1 1 8 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 9 10 10 11 4 11 11 13 18 18 13 14 15 14 15 15 12 16 16 7 12 12 11 17 17 8 9 9 100.1782 119.154 114.995 125.851 102.5125 120.5974 119.6999 119.7027 115.9139 117.1511 126.4309 112.8031 107.8136 107.5161 110.0343 109.7775 108.7817 105.3048 122.7925 131.9026 116.0075 112.7097 131.2828 104.4779 126.7086 128.8135 125.0355 123.4795 111.4818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 10 6 6 6 10 10 10 6 6 9 9 5 5 3 3 4 4 2 2 18 18 5 5 14 14 15 15 5 5 16 16 6 6 7 7 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 13 18 11 11 13 14 15 13 14 15 12 16 12 16 7 12 6 12 6 12 1 9 1 9 1 8 1 8 1 8 11 17 11 17 10 17 10 17 -95.7144 91.899 179.9885 0.0115 90.0244 -31.6733 -148.8047 -90.0013 148.301 31.1696 -0.0242 -179.9345 -179.9994 0.0902 -179.9984 0.0059 -179.9946 0.0001 -0.0237 179.971 -0.0018 179.3647 171.5728 -9.0608 -1.2617 179.3602 119.172 -60.206 -121.1382 59.4837 0.0249 -179.9665 179.9236 -0.0677 -0.0201 179.971 179.9851 -0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3687 LenP2D= 12931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00303 0.00477 0.01271 0.01454 0.01668 0.01980 0.02210 0.02349 0.02499 0.03500 0.04210 0.04563 0.05278 0.06581 0.09647 0.10538 0.13135 0.13182 0.15729 0.15872 0.19774 0.22042 0.22372 0.23366 0.24297 0.24569 0.25023 0.25599 0.26087 0.27663 0.29886 0.31819 0.34197 0.34893 0.35800 0.35988 0.36800 0.41286 0.42278 0.44422 0.45720 0.48597 0.50165 0.52313 0.53848 0.57692 0.59253 0.77094 0.78599 0.88064 RFO step: Lambda=-7.34266699D-08. 1 2 3 0.00128288 0.00000101 0.00000000 0.00000076 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.41841 2.70858 1.91169 2.44886 2.43201 2.61313 2.77589 2.62845 2.58505 2.75336 2.57968 1.92612 2.88945 2.08133 2.08700 2.64424 2.05476 2.69479 2.05090 1.77214 2.06703 1.97558 2.24054 1.79107 2.17968 2.02565 2.07786 2.06165 1.95444 2.26190 1.94188 1.85821 1.91574 1.96947 1.87928 1.89888 1.85971 2.12095 2.30201 2.10362 1.97892 2.20064 1.81949 2.24250 2.22119 2.08968 2.15828 2.03513 -0.00610 3.03658 -3.13842 -0.00475 2.08177 -0.07065 -2.12311 -1.05054 3.08022 1.02776 0.00446 -3.10619 3.13717 0.02653 -3.13762 0.00331 3.13151 -0.00933 -0.01084 3.13150 -0.01239 -3.13928 -3.03487 0.12143 1.11143 -2.04550 -3.08431 0.04194 -0.98853 2.13772 -0.00210 -3.14136 3.10405 -0.03521 -0.00081 3.13849 3.14008 -0.00380 0.00004 -0.00002 -0.00009 0.00002 -0.00003 -0.00006 -0.00002 0.00005 -0.00004 -0.00003 0.00005 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00012 -0.00032 0.00004 0.00004 -0.00005 -0.00005 0.00005 0.00010 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00002 0.00007 0.00000 -0.00008 0.00002 0.00001 -0.00003 0.00002 0.00012 0.00016 -0.00027 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00014 -0.00004 -0.00016 0.00020 0.00006 0.00000 -0.00005 0.00002 0.00014 -0.00016 -0.00004 0.00001 0.00004 -0.00045 -0.00039 0.00019 0.00015 -0.00006 -0.00001 -0.00017 -0.00002 0.00002 -0.00013 0.00012 0.00013 0.00008 0.00010 -0.00016 -0.00038 -0.00015 0.00010 0.00001 0.00025 0.00022 0.00010 0.00011 -0.00002 0.00035 0.00048 0.00031 0.00044 0.00042 0.00055 -0.00033 -0.00002 -0.00035 -0.00005 0.00046 0.00016 0.00022 -0.00008 0.00001 0.00006 -0.00015 0.00000 -0.00002 -0.00007 -0.00005 0.00004 -0.00005 -0.00003 0.00005 0.00003 -0.00009 -0.00001 0.00007 -0.00005 0.00002 0.00007 0.00000 0.00019 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00010 0.00003 -0.00003 0.00002 0.00000 -0.00012 0.00000 -0.00002 0.00003 -0.00007 0.00000 0.00007 -0.00002 0.00009 -0.00007 -0.00004 -0.00002 0.00006 -0.00009 0.00019 0.00014 0.00001 -0.00039 -0.00048 -0.00035 -0.00024 -0.00034 -0.00020 0.00006 -0.00015 -0.00008 -0.00029 -0.00011 -0.00008 0.00013 0.00010 0.00008 0.00005 -0.00008 -0.00031 -0.00041 -0.00064 0.00167 0.00191 0.00179 0.00203 0.00166 0.00189 -0.00010 -0.00020 0.00014 0.00004 0.00012 0.00021 0.00015 0.00024 0.00012 -0.00026 -0.00012 0.00005 -0.00007 -0.00012 0.00000 0.00014 -0.00010 -0.00007 0.00004 0.00002 -0.00010 -0.00001 0.00001 -0.00009 0.00002 0.00011 0.00000 0.00021 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00016 0.00018 -0.00030 0.00009 0.00002 -0.00005 -0.00001 -0.00008 0.00002 -0.00004 -0.00018 0.00022 -0.00001 -0.00001 0.00002 0.00000 0.00023 -0.00023 -0.00008 -0.00001 0.00010 -0.00054 -0.00020 0.00032 0.00016 -0.00044 -0.00050 -0.00051 -0.00026 -0.00031 -0.00033 0.00018 -0.00002 0.00000 -0.00020 -0.00027 -0.00045 -0.00002 0.00019 0.00009 0.00030 0.00014 -0.00021 -0.00031 -0.00066 0.00202 0.00239 0.00210 0.00247 0.00207 0.00244 -0.00043 -0.00022 -0.00021 0.00000 0.00057 0.00037 0.00037 0.00017 2.41853 2.70832 1.91157 2.44891 2.43195 2.61301 2.77589 2.62860 2.58495 2.75329 2.57972 1.92614 2.88935 2.08132 2.08701 2.64415 2.05477 2.69490 2.05090 1.77235 2.06707 1.97559 2.24050 1.79110 2.17969 2.02560 2.07789 2.06181 1.95461 2.26160 1.94197 1.85823 1.91570 1.96946 1.87920 1.89890 1.85967 2.12077 2.30223 2.10361 1.97892 2.20066 1.81948 2.24273 2.22096 2.08960 2.15827 2.03523 -0.00664 3.03638 -3.13810 -0.00458 2.08133 -0.07115 -2.12363 -1.05079 3.07991 1.02743 0.00464 -3.10621 3.13717 0.02633 -3.13789 0.00286 3.13149 -0.00914 -0.01075 3.13180 -0.01226 -3.13949 -3.03518 0.12077 1.11345 -2.04312 -3.08221 0.04441 -0.98646 2.14016 -0.00252 -3.14158 3.10384 -0.03521 -0.00024 3.13886 3.14045 -0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000021 0.005331 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 5 5 5 6 7 8 8 9 9 9 10 10 11 12 13 8 19 7 7 6 9 10 11 11 13 18 13 14 15 12 16 12 17 1.2798 1.4333 1.0116 1.2959 1.287 1.3828 1.4689 1.3909 1.3679 1.457 1.3651 1.0193 1.529 1.1014 1.1044 1.3993 1.0873 1.426 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 6 6 9 5 3 3 4 2 2 13 5 5 5 13 13 14 5 5 12 6 6 7 10 10 11 1 1 8 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 9 10 10 11 4 11 11 13 18 18 13 14 15 14 15 15 12 16 16 7 12 12 11 17 17 8 9 9 101.5362 118.4321 113.1926 128.3735 102.6205 124.8865 116.061 119.0525 118.1239 111.9809 129.5973 111.2615 106.4677 109.7641 112.8422 107.6749 108.7977 106.5533 121.5213 131.8952 120.5285 113.384 126.0875 104.2489 128.4859 127.265 119.7298 123.6601 116.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 10 6 6 6 10 10 10 6 6 9 9 5 5 3 3 4 4 2 2 18 18 5 5 14 14 15 15 5 5 16 16 6 6 7 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 8 8 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 13 18 11 11 13 14 15 13 14 15 12 16 12 16 7 12 6 12 6 12 1 9 1 9 1 8 1 8 1 8 11 17 11 17 10 17 10 -0.3497 173.9833 -179.8184 -0.2719 119.2769 -4.0479 -121.6453 -60.1914 176.4838 58.8864 0.2553 -177.9715 179.7466 1.5198 -179.7725 0.1898 179.4225 -0.5347 -0.6211 179.4216 -0.7102 -179.8675 -173.8852 6.9574 63.6805 -117.1987 -176.7179 2.4029 -56.6386 122.4823 -0.1201 -179.9867 177.8492 -2.0174 -0.0465 179.8224 179.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07789999999994 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-538.7238 -116.8288 -5.9234 -6.2596 10.1470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.679793 0.000000 7.101597 8.455486 0.000000 6.943038 7.747419 2.289837 0.000000 3.065004 4.679554 4.469131 4.109555 0.000000 4.294183 5.431322 3.590525 2.777393 1.382811 0.000000 6.347857 7.518723 1.295883 1.286966 3.548540 2.453378 0.000000 2.287804 1.433321 7.437098 6.589320 3.469353 4.173508 6.412007 0.000000 2.478893 3.788352 5.882160 5.195249 1.468939 2.450344 4.862893 2.463927 0.000000 3.202080 5.316961 4.199011 4.571844 1.390917 2.315546 3.650919 4.342487 2.574719 0.000000 4.952404 6.360362 2.336924 2.366505 2.147105 1.367949 1.457016 5.237305 3.545260 2.230194 0.000000 4.484778 6.362742 2.866332 3.704627 2.236430 2.335226 2.569843 5.387934 3.675932 1.399270 1.426022 0.000000 1.279766 2.400534 6.726125 6.185055 2.474806 3.520785 5.792122 1.365107 1.529030 3.163657 4.459840 4.365168 0.000000 3.380957 4.008386 6.035670 4.928454 2.070773 2.446074 4.875742 2.576551 1.101393 3.405559 3.762426 4.265731 2.204198 0.000000 2.762774 4.402819 6.449942 5.891694 2.115327 3.184170 5.499502 3.178913 1.104393 2.901661 4.157844 4.103945 2.140799 1.793501 0.000000 2.754387 5.217228 5.140428 5.656999 2.167566 3.331577 4.704234 4.422268 2.880199 1.087332 3.306588 2.274255 3.123113 3.897000 2.958756 0.000000 5.229616 7.207192 2.754481 4.221505 3.296995 3.374588 2.958063 6.337065 4.706461 2.241860 2.255126 1.085287 5.288845 5.343898 5.060720 2.801197 0.000000 3.256832 2.046201 7.483978 6.339524 3.755874 4.155510 6.363760 1.019259 2.764345 4.838672 5.336313 5.742977 2.162435 2.446186 3.552998 5.102649 6.746223 0.000000 2.057951 1.011621 8.392271 7.951114 4.590571 5.525403 7.559558 1.912522 3.811509 4.979218 6.315280 6.091613 2.289033 4.293916 4.313743 4.697787 6.848885 2.794277 0.000000 1.9548841 0.3469431 0.3214470 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3691 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -712.620874281569 -712.655946124494 -0.035071842925 -710.600582483539 2.055363640955 -712.695689149152 -2.095106665613 -712.969049206049 -0.273360056897 -712.879164567627 0.089884638422 -712.974751782571 -0.095587214944 -712.997344642204 -0.022592859633 -712.997821641964 -0.000476999760 -712.997961963350 -0.000140321387 -712.997978046707 -0.000016083357 -712.997984867026 -0.000006820319 -712.997990297301 -0.000005430275 -712.997991675110 -0.000001377809 -712.997995252677 -0.000003577567 -712.997995217211 0.000000035465 -712.997995324936 -0.000000107725 -712.997995309976 0.000000014960 -712.997995391594 -0.000000081618 -712.997995394495 -0.000000002901 -712.997995394672 -0.000000000177 -712.997995394652 0.000000000020 -712.997995394668 -0.000000000015 -712.997995395 23 7.111747030847e+02 -3.233640386529e+03 1.028408167938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83633635e+00 -1.53178893e+00 1.81975796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.008942924 0.009707700 -0.035603268 -0.020920450 -0.008994984 -0.003475861 0.029671937 -0.030862020 -0.019905735 -0.012085953 0.033475964 0.015541745 -0.051748523 0.004049023 0.020352008 -0.011175706 0.022964917 0.011287494 0.019552584 0.014321514 -0.001433566 0.011160568 -0.004374631 0.002622717 0.012513701 -0.007357606 0.011349507 -0.004751401 -0.019492856 -0.006175396 0.001848542 -0.005890185 -0.003757763 0.027477964 -0.015343906 -0.014122959 -0.001071560 -0.008505198 0.019093475 0.001413078 0.002388103 0.004029501 -0.002791830 -0.004587692 0.004410038 -0.001507275 -0.003083511 -0.001343084 0.004412909 -0.000135600 -0.001490629 -0.003317290 -0.004417996 0.006593899 -0.007624218 0.026138964 -0.007972126 0.051748523 0.015551259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.029894057000 -713.029974592429 -0.000080535428 -713.029971293552 0.000003298877 -713.029975298290 -0.000004004738 -713.029929358532 0.000045939759 -713.029920071978 0.000009286554 -713.029929168087 -0.000009096109 -713.029929770259 -0.000000602172 -713.029929797116 -0.000000026857 -713.029929802252 -0.000000005135 -713.029929802420 -0.000000000168 -713.029929802501 -0.000000000081 -713.029929802521 -0.000000000020 -713.029929803 13 7.101649998580e+02 -3.203012791705e+03 1.013525642764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.844596 -18.801952 -18.800649 -18.783841 -14.216694 -14.125955 -14.121973 -14.070112 -10.050190 -10.000842 -9.998551 -9.976210 -9.944740 -1.112479 -1.052347 -1.016311 -0.974101 -0.955871 -0.842595 -0.823677 -0.763447 -0.734556 -0.663571 -0.623259 -0.588527 -0.534474 -0.530753 -0.513886 -0.501068 -0.476372 -0.475587 -0.457019 -0.444621 -0.421817 -0.413959 -0.409241 -0.401862 -0.389734 -0.372081 -0.329493 -0.288446 -0.276887 -0.269591 -0.263880 -0.257062 -0.256466 -0.238424 -0.233795 -0.138519 -0.077128 -0.059416 -0.027106 0.001289 0.022576 0.042300 0.061781 0.078224 0.088724 0.091675 0.096077 0.110833 0.122166 0.131382 0.145953 0.170860 0.180903 0.206664 0.221502 0.228608 0.252443 0.265460 0.272853 0.285079 0.294944 0.313184 0.327679 0.333225 0.343864 0.359136 0.369408 0.378489 0.386094 0.413741 0.435888 0.446596 0.456129 0.478365 0.493956 0.499308 0.522939 0.530574 0.548662 0.565404 0.574285 0.578796 0.593693 0.602377 0.635144 0.652558 0.670830 0.691913 0.726370 0.739499 0.743635 0.751645 0.771349 0.781242 0.798405 0.817903 0.835920 0.855803 0.890686 0.910888 0.931721 0.937574 0.985769 1.040321 1.068548 1.124882 1.152843 1.195673 1.285844 1.327205 1.388077 1.454512 1.555222 1.560203 1.622863 1.729730 22.279022 22.358002 22.477524 22.538473 22.650145 31.315779 31.358750 31.377329 31.488984 41.407297 41.449232 41.499809 41.543528 29.118530 29.116827 29.117033 29.118243 22.047004 22.046107 22.045977 22.047426 15.957191 15.956211 15.954254 15.956077 15.954751 2.489180 2.350164 1.941909 2.694450 2.815515 2.113466 2.142785 1.826472 1.990994 2.042683 1.785890 1.650368 1.973153 1.579561 1.920342 1.500574 2.223318 1.650772 1.341820 2.358946 1.649862 1.590431 1.693715 1.572696 2.146897 2.212332 2.105862 1.961674 1.843281 2.157919 1.923604 2.406928 2.021723 2.587313 2.380267 2.633981 2.189198 2.074190 2.918193 1.949133 1.462320 2.679281 1.874526 1.652309 1.927648 2.374507 1.916692 1.479970 1.430404 1.884561 2.084697 1.883550 1.885502 2.063569 1.686686 2.107587 1.405011 1.793380 2.292790 1.451164 1.777965 1.977152 1.626773 1.771224 2.697638 2.117835 1.984280 1.819266 2.061632 2.261206 3.132645 2.818589 2.980572 2.701635 2.133686 2.095812 2.277811 2.255368 2.189334 2.255404 2.271639 2.093116 2.321387 2.527060 2.469399 2.366304 2.560287 2.435142 2.434049 2.478273 2.457142 2.514237 2.666617 2.853262 2.385042 2.594099 2.732493 2.705806 2.708798 2.786330 2.729501 2.807739 2.631485 2.918483 2.654397 2.765473 3.025944 3.518256 3.296651 3.667079 3.594361 4.079994 4.886484 4.778153 5.160412 5.339902 57.410586 57.410430 57.401368 57.385700 57.390245 80.072375 80.077354 80.077165 80.054092 105.851040 105.851206 105.845566 105.839281 7.101649998580D+02 PT1823.200S 2017-07-20T14:31:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C H H H H H H -0.183942 -0.334407 -0.210263 -0.186298 -0.030991 0.002564 0.066508 -0.342207 -0.506650 -0.135390 0.151300 -0.370600 0.271149 0.291497 0.247287 0.276671 0.292889 0.327867 0.373017 0.00000 -14.12596 -14.12197 -14.07011 -10.05019 -10.00084 -9.99855 -9.97621 -9.94474 -1.11248 -1.05235 -1.01631 -0.97410 -0.95587 -0.84259 -0.82368 -0.76345 -0.73456 -0.66357 -0.62326 -0.58853 -0.53447 -0.53075 -0.51389 -0.50107 -0.47637 -0.47559 -0.45702 -0.44462 -0.42182 -0.41396 -0.40924 -0.40186 -0.38973 -0.37208 -0.32949 -0.28845 -0.27689 -0.26959 -0.26388 -0.25706 -0.25647 -0.23842 -0.23379 -0.13852 -0.07713 -0.05942 -0.02711 0.00129 0.02258 0.04230 0.06178 0.07822 0.08872 0.09167 0.09608 0.11083 0.12217 0.13138 0.14595 0.17086 0.18090 0.20666 0.22150 0.22861 0.25244 0.26546 0.27285 0.28508 0.29494 0.31318 0.32768 0.33323 0.34386 0.35914 0.36941 0.37849 0.38609 0.41374 0.43589 0.44660 0.45613 0.47836 0.49396 0.49931 0.52294 0.53057 0.54866 0.56540 0.57428 0.57880 0.59369 0.60238 0.63514 0.65256 0.67083 0.69191 0.72637 0.73950 0.74364 0.75165 0.77135 0.78124 0.79840 0.81790 0.83592 0.85580 0.89069 0.91089 0.93172 0.93757 0.98577 1.04032 1.06855 1.12488 1.15284 1.19567 1.28584 1.32720 1.38808 1.45451 1.55522 1.56020 1.62286 1.72973 22.27902 22.35800 22.47752 22.53847 22.65015 31.31578 31.35875 31.37733 31.48898 41.40730 41.44923 41.49981 41.54353 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 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 -18.84460 -18.80195 -18.80065 -18.78384 -14.21669 -14.12596 -14.12197 -14.07011 -10.05019 -10.00084 -9.99855 -9.97621 -9.94474 -1.11248 -1.05235 -1.01631 -0.97410 -0.95587 -0.84259 -0.82368 -0.76345 -0.73456 -0.66357 -0.62326 -0.58853 -0.53447 -0.53075 -0.51389 -0.50107 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13254 0.85919 0.97129 0.87494 1.17268 1.14148 1.05615 0.42840 0.38222 0.29605 1.13256 0.85917 0.97065 0.92760 1.09330 1.20215 1.07192 0.38684 0.40670 0.30963 1.13278 0.85881 0.99224 0.93221 1.07996 1.18622 1.01453 0.30739 0.39696 0.30811 1.13279 0.85879 0.99488 0.93063 1.33878 0.95189 0.98765 0.43912 0.26351 0.28574 1.15931 0.83099 0.84729 0.65910 0.97247 1.01903 1.04975 0.10160 0.20314 0.23824 1.16007 0.82994 0.91461 0.81944 0.84459 0.95184 1.02144 0.02304 0.20410 0.25703 1.15964 0.83051 0.89575 0.62491 0.98886 0.97019 0.95964 0.16573 0.18355 0.15903 1.15928 0.83105 0.84568 0.69705 0.98405 1.04203 1.01826 0.23199 0.21801 0.27616 1.17424 0.81423 0.73603 0.67603 0.78392 0.99523 0.89362 0.04315 0.23422 0.11210 1.17439 0.81432 0.77005 0.44460 0.92407 0.86165 0.80702 0.05490 0.15492 0.10416 1.17432 0.81425 0.78205 0.26315 0.80928 0.88295 0.89137 -0.04404 0.12414 0.14556 1.17433 0.81423 0.75490 0.52482 0.90576 0.85034 0.88144 0.09768 0.15162 0.19704 1.17447 0.81426 0.79122 0.19538 0.84606 0.81451 0.84494 0.08930 0.02722 0.08334 0.50542 0.23733 0.50521 0.22421 0.50414 0.19185 0.50383 0.20026 0.48412 0.16404 0.46053 0.15347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C H H H H H H -0.314953 -0.360519 -0.209211 -0.183760 -0.080922 -0.026104 0.062184 -0.303561 -0.462774 -0.110069 0.156971 -0.352176 0.319276 0.257254 0.270583 0.304018 0.295917 0.351841 0.386002 0.00000 -2.00441982e+00 -8.96787999e-01 5.12627757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0947 -2.2794 1.3030 5.7315 -94.5953 -74.4933 -71.1098 -9.1582 -9.1235 -1.0767 -14.5292 5.5728 8.9563 -9.1582 -9.1235 -1.0767 -31.0211 11.1122 -32.1730 5.8185 -16.0718 -2.1196 -10.0700 1.6710 -10.6952 -6.8446 -3652.6019 -456.1602 -299.7572 -87.1347 27.7933 -70.0384 -44.7908 -28.3254 -53.7790 -670.2113 -540.9038 -118.8989 -20.9944 -56.1565 -43.7003 0 -713.0299298 5.523E-9 4.31E-5 -10.8020816,4.1432645,6.6588171,-6.8088668,-6.7831136,-0.8005124 C01 [X(C5H6N4O4)] -2.0044198 -0.896788 0.5126278 @ -0.000009183 -0.000021392 -0.000033918 0.000036523 -0.000099190 -0.000027499 0.000009500 -0.000009510 -0.000008454 0.000003000 -0.000029391 -0.000016380 0.000007190 0.000063660 0.000072370 0.000007165 -0.000083399 -0.000010031 -0.000043071 0.000035331 0.000035653 -0.000074348 0.000063948 -0.000051054 0.000004776 0.000043274 -0.000073896 0.000055839 0.000017534 -0.000084132 0.000006524 0.000071791 0.000007276 -0.000056672 -0.000086781 0.000007812 0.000048523 -0.000029834 0.000088721 -0.000008456 -0.000010189 0.000005436 0.000001835 -0.000023862 0.000012799 -0.000021445 -0.000000803 0.000006506 0.000020986 0.000004877 0.000013065 0.000027047 0.000004394 0.000018742 -0.000015734 0.000089543 0.000036984 180.07789999999994 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146775 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07789999999994 0 1 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2187.inp" -scrdir="/scratch/" chk=000146775-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000126 0.000050 0.016657 0.007437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.381884e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.2922310195 142 336 142 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.679792 0.000000 7.101597 8.455486 0.000000 6.943038 7.747419 2.289836 0.000000 3.065005 4.679554 4.469131 4.109555 0.000000 4.294183 5.431323 3.590525 2.777393 1.382811 0.000000 6.347857 7.518722 1.295883 1.286966 3.548540 2.453377 0.000000 2.287804 1.433321 7.437098 6.589321 3.469354 4.173509 6.412007 0.000000 2.478894 3.788353 5.882160 5.195249 1.468939 2.450344 4.862893 2.463927 0.000000 3.202080 5.316961 4.199011 4.571844 1.390917 2.315546 3.650919 4.342487 2.574719 0.000000 4.952404 6.360361 2.336924 2.366504 2.147104 1.367948 1.457016 5.237305 3.545259 2.230194 0.000000 4.484778 6.362742 2.866332 3.704626 2.236430 2.335225 2.569842 5.387935 3.675932 1.399271 1.426023 0.000000 1.279767 2.400534 6.726126 6.185055 2.474806 3.520784 5.792122 1.365107 1.529031 3.163657 4.459840 4.365168 0.000000 3.380957 4.008386 6.035671 4.928454 2.070774 2.446074 4.875742 2.576551 1.101393 3.405559 3.762426 4.265731 2.204197 0.000000 2.762774 4.402819 6.449942 5.891694 2.115328 3.184170 5.499501 3.178914 1.104392 2.901661 4.157844 4.103945 2.140799 1.793501 0.000000 2.754387 5.217228 5.140428 5.656999 2.167566 3.331576 4.704235 4.422268 2.880198 1.087332 3.306589 2.274255 3.123113 3.897000 2.958755 0.000000 5.229616 7.207191 2.754481 4.221505 3.296995 3.374587 2.958064 6.337065 4.706461 2.241860 2.255126 1.085287 5.288845 5.343898 5.060719 2.801197 0.000000 3.256832 2.046202 7.483978 6.339524 3.755875 4.155511 6.363760 1.019259 2.764345 4.838672 5.336313 5.742977 2.162435 2.446186 3.552998 5.102649 6.746222 0.000000 2.057951 1.011621 8.392271 7.951114 4.590572 5.525403 7.559557 1.912522 3.811509 4.979218 6.315280 6.091614 2.289033 4.293916 4.313744 4.697787 6.848885 2.794277 0.000000 C5H6N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:12,10,9,11,13,6,8,5,7,1,2,3,4/E:(12,13)/CRV:1.3,2.3,4.3,5.3,6.2,10.1,12.1,13.1/rA:19O1OO1O1NN2NNCC3C3C3C3HHHHHH/rB:;;;;s5;s3s4;s2;s5;s5;s6s7;s10s11;s1s8s9;s9;s9;s10;s12;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.9548844 0.3469431 0.3214470 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= 21612 LenC2= 3691 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -712.649839550585 -712.727480299334 -0.077640748750 -712.789227022663 -0.061746723329 -711.571132599706 1.218094422957 -712.901696695567 -1.330564095861 -712.881490459907 0.020206235660 -712.989797803082 -0.108307343175 -712.957162356336 0.032635446746 -713.008836418822 -0.051674062486 -713.029626119578 -0.020789700756 -713.029900265144 -0.000274145566 -713.029918200029 -0.000017934885 -713.029925402506 -0.000007202477 -713.029927386746 -0.000001984239 -713.029962923777 -0.000035537031 -713.029962864477 0.000000059299 -713.029962773761 0.000000090716 -713.029962985006 -0.000000211244 -713.029963074702 -0.000000089697 -713.029963077276 -0.000000002574 -713.029963077445 -0.000000000168 -713.029963077471 -0.000000000026 -713.029963077480 -0.000000000008 -713.029963077 23 7.101647581120e+02 -3.203012246619e+03 1.013525294410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.13D+02 8.83D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 2.57D+02 2.89D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 1.24D+00 1.04D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 1.47D-03 4.94D-03. 51 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 2.92D-07 7.71D-05. 12 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 2.05D-11 5.27D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 3.81D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.850 1.013 101.885 5.559 -9.411 60.826 237.487 -13.421 278.399 26.967 -47.927 114.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.400S 2017-07-20T14:34:30.000+02:00 -18.84460 -18.80195 -18.80065 -18.78385 -14.21669 -14.12596 -14.12199 -14.07012 -10.05021 -10.00085 -9.99856 -9.97621 -9.94475 -1.11248 -1.05235 -1.01631 -0.97411 -0.95587 -0.84260 -0.82368 -0.76345 -0.73456 -0.66357 -0.62327 -0.58853 -0.53448 -0.53076 -0.51389 -0.50107 -0.47637 -0.47559 -0.45702 -0.44462 -0.42182 -0.41396 -0.40924 -0.40187 -0.38974 -0.37209 -0.32950 -0.28845 -0.27689 -0.26959 -0.26388 -0.25706 -0.25647 -0.23842 -0.23380 -0.13852 -0.07713 -0.05942 -0.02712 0.00129 0.02256 0.04229 0.06177 0.07821 0.08871 0.09167 0.09608 0.11081 0.12214 0.13138 0.14594 0.17081 0.18086 0.20665 0.22143 0.22861 0.25237 0.26539 0.27283 0.28505 0.29491 0.31313 0.32772 0.33321 0.34383 0.35907 0.36939 0.37845 0.38608 0.41373 0.43586 0.44659 0.45607 0.47836 0.49390 0.49927 0.52293 0.53058 0.54866 0.56543 0.57428 0.57881 0.59368 0.60239 0.63513 0.65255 0.67084 0.69192 0.72635 0.73948 0.74364 0.75165 0.77134 0.78124 0.79843 0.81787 0.83590 0.85580 0.89070 0.91090 0.93172 0.93757 0.98577 1.04037 1.06853 1.12486 1.15282 1.19565 1.28585 1.32722 1.38805 1.45451 1.55519 1.56019 1.62284 1.72972 22.27901 22.35799 22.47752 22.53847 22.65014 31.31578 31.35874 31.37732 31.48898 41.40729 41.44923 41.49980 41.54353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C H H H H H H -0.314876 -0.360500 -0.209200 -0.183773 -0.080909 -0.026078 0.062184 -0.303552 -0.462854 -0.110058 0.156906 -0.352167 0.319144 0.257268 0.270632 0.304005 0.295953 0.351862 0.386013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C C C -0.314876 0.025513 -0.209200 -0.183773 -0.080909 -0.026078 0.062184 0.048310 0.065047 0.193947 0.156906 -0.056214 0.319144 0.00000 2.02682252e+00 4.77751870e-01 8.65240212e-01 1.36850431e+02 1.01331614e+00 1.01884851e+02 5.55906479e+00 -9.41116462e+00 6.08255652e+01 -6.6848 -2.6557 0.0005 0.0005 0.0006 4.6324 16.6423 35.5546 52.5053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5327 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