Gaussian 09 GINC-KIMIK2028 CBGUSER 000080395 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25859.inp" -scrdir="/scratch/" chk=000080395.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 000080395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 5 18 7 19 11 5 7 10 6 8 11 9 9 12 13 14 15 16 17 1.3647 0.9681 1.3627 0.9695 1.2329 1.395 1.3949 1.4953 1.3949 1.3949 1.4565 1.395 1.3948 1.0869 1.0866 1.0954 1.0943 1.0954 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 7 1 1 4 5 5 8 2 2 4 6 6 9 7 7 8 4 4 4 14 14 15 3 3 6 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 19 7 10 10 4 6 6 8 11 11 4 9 9 9 12 12 8 13 13 14 15 16 15 16 16 6 17 17 111.6812 111.308 119.9933 120.0762 119.9305 119.9372 120.0631 119.9997 120.007 120.9803 119.0127 120.8289 119.1715 119.9996 119.9928 120.962 119.0452 120.0076 120.356 119.6364 110.3949 113.1339 110.3894 106.6379 109.4819 106.6409 123.0091 120.2431 116.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 4 4 5 5 11 11 5 5 8 8 2 2 4 4 6 6 12 12 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 4 6 4 9 1 6 1 6 2 9 2 9 14 15 16 14 15 16 8 11 8 11 9 12 9 12 3 17 3 17 8 13 8 13 7 13 7 13 176.2453 -3.7596 0.0002 -179.9852 179.9952 0.0 -0.014 179.9908 -179.9901 -0.0047 0.0191 -179.9956 -119.4222 -0.0142 119.3939 60.5687 179.9767 -60.6153 -179.9904 -0.0092 0.0047 179.986 -0.0047 179.9953 -179.9864 0.0137 -0.002 179.9997 179.9794 -0.0188 179.9903 -0.0083 0.0047 -179.9939 0.0 179.9986 179.9999 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 17646 LenC2= 3254 LenP2D= 11816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.53D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01458 0.01606 0.01907 0.02142 0.02155 0.02156 0.02156 0.02157 0.02160 0.02174 0.02184 0.05816 0.07035 0.07413 0.12213 0.12255 0.15531 0.15777 0.16000 0.16001 0.16004 0.16329 0.17794 0.21954 0.22520 0.23030 0.23771 0.24729 0.25013 0.25325 0.27154 0.33088 0.33614 0.34066 0.34196 0.34330 0.35145 0.35217 0.35687 0.41965 0.42721 0.44902 0.46094 0.46667 0.47223 0.51355 0.53191 0.54124 0.79982 0.88509 RFO step: Lambda=-2.70363330D-06. 1 2 3 0.00126260 0.00000181 0.00000000 0.00000206 0.00000127 0.00000127 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 2.60105 1.96308 2.64007 1.87228 2.44005 2.67980 2.67999 2.86244 2.73063 2.69692 2.73355 2.69272 2.63516 2.07193 2.06448 2.09471 2.07967 2.09469 2.09769 1.87401 1.93857 2.04430 2.11395 2.12494 2.07348 2.09633 2.11337 2.07886 2.08173 2.12259 2.11578 2.01876 2.14865 2.10764 2.07730 2.09825 2.07354 2.07108 2.13856 1.95711 1.91060 1.95703 1.87242 1.89046 1.87243 2.14814 2.07652 2.05853 -3.14155 -0.00009 -0.00012 -3.14158 -3.14142 0.00031 0.00011 -3.14135 3.14155 -0.00018 0.00003 3.14147 -2.07679 -0.00083 2.07507 1.06473 3.14069 -1.06659 3.14154 -0.00104 -0.00019 3.14041 -0.00008 -3.14154 -3.14065 0.00107 0.00081 -3.14022 3.14138 0.00035 3.14138 -0.00024 -0.00007 3.14150 0.00020 -3.14136 -3.14152 0.00010 -0.00051 0.00033 -0.00039 0.00003 0.00006 0.00019 0.00029 0.00022 0.00007 0.00014 0.00032 0.00020 0.00021 0.00004 0.00007 0.00013 0.00004 0.00013 0.00014 -0.00045 0.00006 0.00007 0.00001 -0.00008 0.00023 -0.00016 -0.00007 0.00009 -0.00016 0.00007 0.00002 0.00007 -0.00009 -0.00002 0.00009 -0.00007 0.00001 0.00011 -0.00012 0.00005 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00004 0.00012 -0.00016 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00009 -0.00012 0.00005 -0.00002 0.00023 0.00036 0.00029 0.00009 0.00018 0.00032 0.00014 0.00019 0.00006 0.00010 0.00016 0.00003 0.00016 0.00024 0.00045 0.00005 0.00007 0.00007 -0.00015 0.00010 0.00001 -0.00012 0.00009 -0.00010 0.00001 0.00006 -0.00002 -0.00004 0.00004 0.00011 -0.00015 -0.00004 0.00021 -0.00017 0.00012 -0.00010 0.00013 -0.00002 -0.00009 -0.00004 -0.00002 0.00045 -0.00041 0.00009 0.00034 0.00000 -0.00006 0.00009 -0.00016 0.00012 -0.00013 0.00000 0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00004 0.00005 0.00003 -0.00001 -0.00013 0.00015 0.00013 0.00040 0.00001 0.00005 -0.00027 -0.00024 -0.00002 -0.00037 0.00027 -0.00008 0.00013 0.00004 0.00007 -0.00002 -0.00011 -0.00001 -0.00014 -0.00004 -0.00139 0.00133 -0.00083 -0.00001 0.00027 0.00040 0.00034 0.00052 0.00023 0.00024 0.00068 0.00040 0.00034 0.00007 0.00017 0.00032 0.00012 0.00032 0.00024 -0.00346 0.00022 0.00040 -0.00009 -0.00031 0.00097 -0.00058 -0.00040 0.00030 -0.00044 0.00014 0.00004 0.00028 -0.00032 -0.00013 0.00054 -0.00042 0.00014 0.00064 -0.00078 0.00027 -0.00035 0.00029 -0.00003 -0.00015 -0.00004 0.00032 0.00034 -0.00067 0.00028 0.00030 -0.00001 -0.00015 -0.00018 -0.00020 -0.00010 -0.00012 0.00001 0.00016 -0.00008 0.00008 0.00014 0.00004 -0.00007 0.00023 0.00012 0.00002 0.00006 0.00087 0.00007 0.00088 0.00010 0.00002 -0.00073 -0.00081 -0.00092 -0.00103 -0.00009 -0.00020 0.00015 0.00017 0.00001 0.00003 -0.00014 -0.00016 -0.00006 -0.00008 -0.00128 0.00124 -0.00094 0.00005 0.00025 0.00063 0.00070 0.00081 0.00032 0.00042 0.00100 0.00054 0.00053 0.00013 0.00027 0.00047 0.00015 0.00047 0.00048 -0.00301 0.00027 0.00047 -0.00002 -0.00045 0.00108 -0.00056 -0.00051 0.00039 -0.00054 0.00015 0.00010 0.00026 -0.00036 -0.00009 0.00065 -0.00057 0.00010 0.00085 -0.00094 0.00039 -0.00045 0.00042 -0.00006 -0.00025 -0.00009 0.00029 0.00079 -0.00108 0.00037 0.00064 -0.00001 -0.00021 -0.00010 -0.00036 0.00002 -0.00024 0.00001 0.00023 -0.00011 0.00011 0.00016 0.00004 -0.00011 0.00028 0.00016 0.00001 -0.00007 0.00102 0.00020 0.00129 0.00012 0.00007 -0.00100 -0.00105 -0.00094 -0.00140 0.00018 -0.00028 0.00028 0.00021 0.00008 0.00000 -0.00025 -0.00017 -0.00020 -0.00012 2.59978 1.96432 2.63912 1.87232 2.44030 2.68043 2.68069 2.86325 2.73095 2.69734 2.73455 2.69326 2.63569 2.07206 2.06475 2.09518 2.07982 2.09517 2.09817 1.87101 1.93884 2.04477 2.11393 2.12448 2.07456 2.09577 2.11286 2.07926 2.08119 2.12274 2.11587 2.01902 2.14829 2.10755 2.07795 2.09768 2.07364 2.07193 2.13762 1.95750 1.91014 1.95745 1.87236 1.89021 1.87234 2.14843 2.07731 2.05744 -3.14117 0.00055 -0.00012 3.14140 -3.14151 -0.00005 0.00013 -3.14159 3.14156 0.00004 -0.00008 3.14158 -2.07663 -0.00080 2.07497 1.06502 3.14085 -1.06657 3.14147 -0.00002 0.00001 -3.14149 0.00004 -3.14147 3.14153 0.00002 -0.00013 3.14156 3.14156 0.00007 -3.14152 -0.00002 0.00001 3.14150 -0.00005 -3.14154 3.14146 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000128 0.008324 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738853e-06 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 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 5 18 7 19 11 5 7 10 6 8 11 9 9 12 13 14 15 16 17 1.3764 1.0388 1.3971 0.9908 1.2912 1.4181 1.4182 1.5147 1.445 1.4271 1.4465 1.4249 1.3945 1.0964 1.0925 1.1085 1.1005 1.1085 1.1101 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 7 5 5 7 1 1 4 5 5 8 2 2 4 6 6 9 7 7 8 4 4 4 14 14 15 3 3 6 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 19 7 10 10 4 6 6 8 11 11 4 9 9 9 12 12 8 13 13 14 15 16 15 16 16 6 17 17 107.3729 111.0719 117.13 121.1202 121.7498 118.8017 120.1109 121.0874 119.1101 119.2744 121.6156 121.2252 115.6664 123.1084 120.7589 119.0203 120.2208 118.8053 118.6641 122.5306 112.1343 109.469 112.1293 107.2818 108.3151 107.2821 123.0792 118.9759 117.9449 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002 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 18 18 19 19 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 4 4 5 5 11 11 5 5 8 8 2 2 4 4 6 6 12 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 4 6 4 9 1 6 1 6 2 9 2 9 14 15 16 14 15 16 8 11 8 11 9 12 9 12 3 17 3 17 8 13 8 13 7 13 7 -179.9973 -0.005 -0.0067 180.001 -179.9898 0.0179 0.0064 -179.9859 179.9977 -0.0106 0.0015 179.9932 -118.9914 -0.0478 118.893 61.0047 179.9482 -61.1109 179.9969 -0.0599 -0.011 -180.0677 -0.0044 -179.9969 180.0538 0.0613 0.0462 180.0785 179.988 0.0203 -180.012 -0.0135 -0.0041 179.9944 0.0116 -179.9868 180.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13216 0.85958 0.94055 0.87343 1.08797 1.14664 1.26880 0.22534 0.37200 0.50643 1.13222 0.85950 0.94718 0.87796 1.05215 1.13710 1.29825 0.26253 0.30513 0.51632 1.13243 0.85929 0.96500 0.86470 1.25497 1.16176 0.99090 0.37735 0.27323 0.37960 1.17420 0.81400 0.74526 0.34603 0.91199 0.90348 0.84252 -0.07794 -0.08998 0.27078 1.17437 0.81375 0.77384 0.31549 0.92805 0.84003 0.79636 0.07450 0.06562 0.17348 1.17416 0.81398 0.74811 0.37751 0.91464 0.92377 0.85033 -0.07240 -0.25930 0.25766 1.17439 0.81388 0.77791 0.28680 0.77826 0.98453 0.80056 0.03023 -0.01856 0.18040 1.17437 0.81401 0.75396 0.54974 0.93357 0.94449 0.74517 0.12470 0.10771 0.23872 1.17427 0.81412 0.74629 0.52051 0.92808 0.92471 0.80880 0.08146 0.12975 0.25182 1.17412 0.81433 0.71889 0.74331 0.93486 0.90531 0.92355 0.28319 0.19221 0.18249 1.17455 0.81388 0.79329 0.45944 0.92284 0.92728 0.67505 0.12296 0.14051 0.16539 0.51766 0.23852 0.51430 0.22731 0.51195 0.25705 0.50612 0.18340 0.51193 0.25668 0.51880 0.28972 0.46732 0.14824 0.48997 0.13416 2.4440 -0.6018 -0.1090 2.5194 -67.9597 -58.8607 -65.6160 10.7486 0.2660 -0.2052 -3.8142 5.2848 -1.4705 10.7486 0.2660 -0.2052 36.9232 -23.2768 0.0990 -3.0953 10.9991 -0.4791 -3.4701 1.6881 -0.3045 0.4744 -1539.4889 -665.4281 -71.8437 80.9924 0.9100 -18.9321 -0.4410 -0.1645 0.1111 -314.8198 -244.8045 -136.6975 -0.8957 0.7478 -4.2682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.856039 0.000000 2.551511 6.447480 0.000000 2.405463 2.453015 4.281073 0.000000 1.376418 3.716804 2.863434 1.418087 0.000000 2.445012 4.206245 2.408024 2.493001 1.444986 0.000000 3.678871 1.397063 5.064855 1.418192 2.420004 2.811016 0.000000 3.734893 3.668312 3.699197 2.871682 2.476130 1.427148 2.426886 0.000000 4.220415 2.388866 4.859853 2.499866 2.844009 2.452933 1.424927 1.394466 0.000000 2.865519 2.940988 5.248988 1.514736 2.554554 3.886821 2.562517 4.386348 3.888459 0.000000 2.843735 5.652776 1.291219 3.801616 2.494925 1.446534 4.257300 2.508709 3.782536 5.048730 0.000000 4.620437 4.551497 4.019807 3.968033 3.467007 2.181069 3.428511 1.096416 2.164665 5.482731 2.731028 0.000000 5.311724 2.571701 5.841860 3.467794 3.935354 3.459128 2.171940 2.185514 1.092474 4.734408 4.689939 2.533943 0.000000 3.624187 2.966014 5.963380 2.188240 3.292452 4.541870 2.912619 4.909102 4.265384 1.108473 5.732405 5.986385 4.994008 0.000000 2.360971 4.017302 4.903351 2.148666 2.620398 4.063234 3.455270 4.872338 4.648403 1.100515 4.979358 5.946599 5.593234 1.778942 0.000000 3.623196 2.967306 5.961791 2.188171 3.291822 4.541263 2.913228 4.908892 4.265723 1.108465 5.731113 5.986142 4.994646 1.797116 1.778939 0.000000 3.952859 6.251725 2.070792 4.686067 3.488406 2.197643 4.889945 2.724993 4.114737 6.029804 1.110051 2.481345 4.843085 6.680778 6.044148 6.679243 0.000000 1.038816 5.656504 1.605786 3.256855 1.956410 2.425336 4.376337 3.845548 4.634704 3.893605 2.250676 4.543698 5.715304 4.629503 3.383837 4.628434 3.329428 0.000000 4.840461 0.990767 6.752252 2.505114 3.907418 4.689755 1.982101 4.402395 3.240075 2.433600 6.114855 5.366689 3.548557 2.312844 3.532077 2.314535 6.834777 5.750841 0.000000 2.0055829 0.8679846 0.6081757 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= 123 123 123 123 123 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 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= 3403 NPrTT= 17646 LenC2= 3247 LenP2D= 11751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.01D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.451996807189 -534.523157816657 -0.071161009468 -534.596061685683 -0.072903869027 -534.159776765482 0.436284920201 -534.610870334328 -0.451093568846 -534.655697565319 -0.044827230991 -534.656252695345 -0.000555130026 -534.656425526057 -0.000172830712 -534.656438915324 -0.000013389267 -534.656443749006 -0.000004833682 -534.656489704818 -0.000045955812 -534.656489817523 -0.000000112705 -534.656489826259 -0.000000008736 -534.656489892024 -0.000000065765 -534.656489897027 -0.000000005003 -534.656489897525 -0.000000000497 -534.656489897549 -0.000000000024 -534.656489897563 -0.000000000014 -534.656489898 18 5.330011637363e+02 -2.442376147936e+03 7.787350606914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61545250e-01 -2.36781326e-01 -4.28670955e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037802409 0.027835543 0.000334707 0.017226695 -0.019746532 -0.000074814 -0.044489544 0.049406591 -0.001312614 -0.002374074 0.025522879 0.000418810 0.000408494 0.010121680 -0.000365015 -0.029364084 -0.022197597 -0.000257648 -0.012908859 -0.000012770 0.000194512 0.017739455 -0.010177013 -0.000132452 -0.002324947 -0.026252775 0.000016644 0.002267659 0.005335087 -0.000070692 0.036369462 -0.037328973 0.000301211 -0.004351051 -0.004470255 0.000006502 0.005170097 -0.002428340 0.000016288 0.007139050 0.003549026 -0.006083151 -0.005297405 -0.000384812 0.000010972 0.007106932 0.003588241 0.006121369 -0.001616034 -0.007790420 0.000274236 -0.036455911 -0.011773181 0.000584508 0.007951658 0.017203622 0.000016626 0.049406591 0.016569317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.670412787738 -534.670440693087 -0.000027905349 -534.670432225529 0.000008467558 -534.670448564915 -0.000016339386 -534.670448846799 -0.000000281884 -534.670448913709 -0.000000066910 -534.670448916521 -0.000000002813 -534.670448918180 -0.000000001659 -534.670448918241 -0.000000000061 -534.670448918249 -0.000000000008 -534.670448918252 -0.000000000002 -534.670448918 11 5.321884199707e+02 -2.423385450796e+03 7.697706101279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.815859 -18.786676 -18.775353 -9.993790 -9.993051 -9.989916 -9.934089 -9.932339 -9.929106 -9.919488 -9.911194 -0.995814 -0.983280 -0.949605 -0.796394 -0.729198 -0.700904 -0.644509 -0.608876 -0.564069 -0.551270 -0.520187 -0.470004 -0.456580 -0.432256 -0.409116 -0.400364 -0.393321 -0.374823 -0.373406 -0.360377 -0.356710 -0.349081 -0.331490 -0.327267 -0.306527 -0.289133 -0.225225 -0.222201 -0.211543 -0.105294 -0.045187 -0.010758 0.015183 0.074122 0.093951 0.101596 0.109324 0.111810 0.135799 0.139858 0.146748 0.164275 0.168278 0.178357 0.191121 0.228739 0.235622 0.245375 0.255801 0.259531 0.271678 0.292318 0.296688 0.309273 0.331380 0.340027 0.346180 0.360553 0.364052 0.372430 0.388729 0.391770 0.398849 0.401599 0.419636 0.434838 0.466624 0.475719 0.506742 0.516920 0.517809 0.547749 0.553152 0.607067 0.653176 0.682033 0.683002 0.703731 0.709306 0.729310 0.744386 0.764278 0.815584 0.882681 0.899818 0.925983 0.932496 0.942006 0.959331 0.987326 1.013640 1.047715 1.051107 1.084397 1.103096 1.127094 1.158977 1.198749 1.223823 1.275392 1.385736 1.640265 1.686251 1.760153 22.241568 22.494142 22.543461 22.569565 22.609616 22.642137 22.694938 22.764206 41.493466 41.511512 41.541185 29.116554 29.116000 29.117720 15.955731 15.956490 15.955395 15.955061 15.954125 15.952845 15.954350 15.956042 2.576510 2.460428 2.722116 1.623819 1.610983 1.767785 1.522188 1.831812 1.635753 1.484820 1.853855 1.293380 1.705445 1.664908 1.042193 1.689460 1.403033 1.223101 1.832552 1.731494 1.564657 1.372309 1.834619 2.195183 2.053497 1.601917 2.387125 1.721134 1.697821 1.969650 1.575515 1.812762 1.530085 1.703498 1.848220 1.368992 1.338478 1.419220 1.174193 1.484570 2.011101 1.749828 1.452792 1.232695 1.366897 1.251185 2.026939 1.416208 1.238733 1.999300 1.472493 1.374692 1.170475 2.346582 1.991891 2.251469 1.351843 1.760934 2.040646 1.433061 1.897356 1.563692 2.199830 2.428656 2.158234 2.833142 1.479491 1.836739 2.055344 1.649083 1.998593 2.821317 2.590718 3.182107 2.183833 2.681973 2.626720 2.538889 2.589766 2.542217 2.684151 2.268236 2.488365 2.948011 2.822043 2.863263 3.062051 2.818567 2.915794 2.662602 2.746306 2.798079 2.547630 2.968774 2.915059 2.769159 2.991267 2.622732 2.762162 2.650163 2.832076 5.134014 5.037016 5.126234 57.411933 57.404900 57.405264 57.408805 57.396189 57.392538 57.396009 57.382902 105.846141 105.844648 105.845370 5.321884199707D+02 PT674.100S 2017-06-11T23:58:49.000+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 C C C C C C C C H H H H H H H H -0.412920 -0.388352 -0.259216 0.159659 0.044527 0.271540 0.191601 -0.386457 -0.379815 -0.872248 -0.195190 0.243819 0.258392 0.231007 0.310487 0.231387 0.191477 0.384437 0.375866 0.00000 -9.98992 -9.93409 -9.93234 -9.92911 -9.91949 -9.91119 -0.99581 -0.98328 -0.94960 -0.79639 -0.72920 -0.70090 -0.64451 -0.60888 -0.56407 -0.55127 -0.52019 -0.47000 -0.45658 -0.43226 -0.40912 -0.40036 -0.39332 -0.37482 -0.37341 -0.36038 -0.35671 -0.34908 -0.33149 -0.32727 -0.30653 -0.28913 -0.22523 -0.22220 -0.21154 -0.10529 -0.04519 -0.01076 0.01518 0.07412 0.09395 0.10160 0.10932 0.11181 0.13580 0.13986 0.14675 0.16427 0.16828 0.17836 0.19112 0.22874 0.23562 0.24538 0.25580 0.25953 0.27168 0.29232 0.29669 0.30927 0.33138 0.34003 0.34618 0.36055 0.36405 0.37243 0.38873 0.39177 0.39885 0.40160 0.41964 0.43484 0.46662 0.47572 0.50674 0.51692 0.51781 0.54775 0.55315 0.60707 0.65318 0.68203 0.68300 0.70373 0.70931 0.72931 0.74439 0.76428 0.81558 0.88268 0.89982 0.92598 0.93250 0.94201 0.95933 0.98733 1.01364 1.04772 1.05111 1.08440 1.10310 1.12709 1.15898 1.19875 1.22382 1.27539 1.38574 1.64027 1.68625 1.76015 22.24157 22.49414 22.54346 22.56956 22.60962 22.64214 22.69494 22.76421 41.49347 41.51151 41.54119 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 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 -18.81586 -18.78668 -18.77535 -9.99379 -9.99305 -9.98992 -9.93409 -9.93234 -9.92911 -9.91949 -9.91119 -0.99581 -0.98328 -0.94960 -0.79639 -0.72920 -0.70090 -0.64451 -0.60888 -0.56407 -0.55127 -0.52019 -0.47000 -0.45658 -0.43226 -0.40912 -0.40036 -0.39332 -0.37482 -0.37341 -0.36038 -0.35671 -0.34908 -0.33149 -0.32727 -0.30653 -0.28913 -0.22523 -0.22220 -0.21154 -0.10529 -0.04519 -0.01076 0.01518 0.07412 0.09395 0.10160 0.10932 0.11181 0.13580 0.13986 0.14675 0.16427 0.16828 0.17836 0.19112 0.22874 0.23562 0.24538 0.25580 0.25953 0.27168 0.29232 0.29669 0.30927 0.33138 0.34003 0.34618 0.36055 0.36405 0.37243 0.38873 0.39177 0.39885 0.40160 0.41964 0.43484 0.46662 0.47572 0.50674 0.51692 0.51781 0.54775 0.55315 0.60707 0.65318 0.68203 0.68300 0.70373 0.70931 0.72931 0.74439 0.76428 0.81558 0.88268 0.89982 0.92598 0.93250 0.94201 0.95933 0.98733 1.01364 1.04772 1.05111 1.08440 1.10310 1.12709 1.15898 1.19875 1.22382 1.27539 1.38574 1.64027 1.68625 1.76015 22.24157 22.49414 22.54346 22.56956 22.60962 22.64214 22.69494 22.76421 41.49347 41.51151 41.54119 -0.00001 0.58055 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00817 -0.10239 0.06971 0.02749 0.00671 -0.02445 -0.01750 -0.01134 -0.02181 -0.01175 -0.00098 -0.01877 0.00128 -0.00318 0.00000 0.01099 -0.00460 -0.00022 0.02485 -0.01804 0.00000 -0.00927 0.00003 0.01759 -0.03195 0.00001 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.01240 0.03997 0.00012 0.01467 0.01490 -0.02509 -0.01260 -0.03863 -0.01320 -0.01463 0.01269 -0.00004 0.00133 -0.00001 -0.00846 -0.01013 0.00001 0.00801 -0.00243 0.00003 0.00342 -0.00386 0.01089 -0.00441 -0.00003 0.00312 -0.00690 0.00000 0.01308 0.00004 -0.00267 -0.00400 -0.00289 -0.00722 -0.00003 0.00750 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0.00151 -0.12456 0.00119 -0.41070 0.03359 -0.30329 -0.05084 0.00037 -0.20407 0.15994 -0.00503 0.13435 0.15173 0.38966 -0.08279 0.31637 0.39065 0.00546 0.00068 0.32910 0.40069 0.00033 -0.30544 0.55624 -0.78492 -0.50768 -0.37157 2.32987 0.19754 0.13877 0.11353 0.15937 -0.13503 0.00564 0.05584 -0.20579 0.46474 0.22754 -0.12375 -0.38493 -1.00535 0.30194 -0.00810 0.25641 -0.32924 -0.01805 -0.00004 -0.01944 0.01660 -0.03259 0.01463 0.02724 -0.01084 -0.02190 -0.00186 -0.01354 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13229 0.85944 0.94590 0.89971 1.08413 1.12703 1.24573 0.25626 0.36313 0.50074 1.13231 0.85943 0.95018 0.89639 1.03116 1.12741 1.29625 0.26848 0.32408 0.52124 1.13251 0.85923 0.96599 0.89239 1.23809 1.12133 1.01264 0.40499 0.27313 0.40361 1.17426 0.81403 0.74405 0.38239 0.89748 0.89152 0.83539 -0.07941 -0.09779 0.26827 1.17447 0.81377 0.77301 0.38122 0.91384 0.83129 0.77306 0.05540 0.05305 0.18523 1.17423 0.81405 0.74640 0.40205 0.90434 0.90101 0.84797 -0.08184 -0.23825 0.26553 1.17451 0.81389 0.77700 0.36308 0.75736 0.97124 0.78409 0.01988 -0.03390 0.19182 1.17441 0.81404 0.75431 0.56038 0.92916 0.93317 0.73999 0.10812 0.10618 0.23909 1.17431 0.81415 0.74738 0.53349 0.92582 0.91182 0.80428 0.08134 0.12446 0.25147 1.17416 0.81435 0.71762 0.74783 0.93279 0.88951 0.91872 0.27825 0.18183 0.19345 1.17460 0.81393 0.78927 0.48388 0.91766 0.90678 0.67114 0.11712 0.13179 0.18031 0.51338 0.24753 0.51003 0.23063 0.50637 0.26249 0.50324 0.19170 0.50636 0.26235 0.51309 0.28472 0.43529 0.18199 0.48053 0.14380 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 C C C C C C C C H H H H H H H H -0.414358 -0.406938 -0.303909 0.169800 0.045659 0.264521 0.181056 -0.358837 -0.368509 -0.848503 -0.186493 0.239091 0.259347 0.231140 0.305064 0.231286 0.202193 0.382719 0.375670 0.00000 1.10859768e+00 -3.72470850e-01 3.16357074e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8178 -0.9467 0.0080 2.9726 -68.0574 -59.0361 -66.3071 11.7825 -0.0311 0.0159 -3.5905 5.4307 -1.8402 11.7825 -0.0311 0.0159 43.4393 -25.3294 0.6806 -1.7572 8.5679 0.3240 -2.8979 1.7865 0.2591 -0.0125 -1564.0408 -695.4791 -73.3306 98.2746 -2.0666 -9.8167 0.5514 -1.4680 0.6070 -324.6201 -252.5391 -142.4694 0.3036 -0.3931 -2.3763 0 -534.6704489 4.864E-9 2.058E-4 -2.6694649,4.0376285,-1.3681636,8.7599664,-0.0230863,0.0118081 C01 [X(C8H8O3)] 1.1085977 -0.3724708 0.0031636 @ 0.000552873 -0.000103960 -0.000010721 -0.000424692 0.000023864 -0.000003532 -0.000011888 0.000063510 -0.000024901 -0.000192634 -0.000083944 -0.000014119 -0.000529576 0.000617025 -0.000014942 0.000313215 -0.000088749 0.000042334 0.000725621 -0.000059330 0.000014640 -0.000219494 -0.000125850 -0.000016172 0.000157963 0.000007510 -0.000009335 0.000027603 0.000055763 -0.000001305 -0.000377013 0.000247299 0.000011400 0.000054477 -0.000068589 0.000006747 -0.000043234 -0.000124169 0.000005593 0.000083695 0.000050962 -0.000089935 -0.000048244 0.000014090 0.000001815 0.000083691 0.000053868 0.000090276 0.000064433 -0.000186932 -0.000018267 -0.000255282 -0.000316670 0.000031955 0.000038484 0.000024299 -0.000001531 144.0838 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000080395 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6781.inp" -scrdir="/scratch/" chk=000080395-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 000080395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000741 0.000208 0.005789 0.001407 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.784761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.7559808473 126 296 126 40 40 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 0 144.0838 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.856038 0.000000 2.551511 6.447480 0.000000 2.405463 2.453014 4.281073 0.000000 1.376419 3.716803 2.863435 1.418087 0.000000 2.445012 4.206245 2.408024 2.493002 1.444986 0.000000 3.678871 1.397062 5.064856 1.418192 2.420004 2.811017 0.000000 3.734893 3.668311 3.699197 2.871682 2.476130 1.427148 2.426887 0.000000 4.220415 2.388865 4.859853 2.499865 2.844008 2.452933 1.424927 1.394466 0.000000 2.865519 2.940987 5.248988 1.514736 2.554555 3.886822 2.562517 4.386348 3.888459 0.000000 2.843735 5.652776 1.291220 3.801616 2.494924 1.446533 4.257300 2.508708 3.782536 5.048730 0.000000 4.620437 4.551498 4.019807 3.968033 3.467007 2.181069 3.428512 1.096417 2.164665 5.482732 2.731027 0.000000 5.311724 2.571701 5.841860 3.467794 3.935354 3.459128 2.171941 2.185514 1.092474 4.734409 4.689939 2.533943 0.000000 3.624187 2.966014 5.963380 2.188239 3.292452 4.541870 2.912619 4.909102 4.265384 1.108473 5.732405 5.986386 4.994009 0.000000 2.360971 4.017301 4.903351 2.148666 2.620398 4.063234 3.455270 4.872338 4.648402 1.100515 4.979358 5.946599 5.593234 1.778942 0.000000 3.623196 2.967305 5.961791 2.188171 3.291821 4.541263 2.913228 4.908891 4.265722 1.108464 5.731112 5.986142 4.994646 1.797117 1.778939 0.000000 3.952859 6.251725 2.070793 4.686068 3.488406 2.197643 4.889946 2.724993 4.114737 6.029804 1.110052 2.481345 4.843085 6.680779 6.044149 6.679243 0.000000 1.038816 5.656503 1.605786 3.256856 1.956410 2.425335 4.376337 3.845547 4.634703 3.893606 2.250676 4.543698 5.715304 4.629503 3.383837 4.628434 3.329428 0.000000 4.840461 0.990767 6.752252 2.505114 3.907418 4.689756 1.982101 4.402396 3.240075 2.433600 6.114855 5.366689 3.548558 2.312845 3.532077 2.314534 6.834778 5.750841 0.000000 C8H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,8,9,11,4,6,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:19OOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s2s4;s6;s7s8;s4;s3s6;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.0055832 0.8679846 0.6081757 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= 3403 NPrTT= 17646 LenC2= 3247 LenP2D= 11751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.01D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.475636793793 -534.539899604943 -0.064262811149 -534.589288192023 -0.049388587080 -534.227618246531 0.361669945491 -534.638015843192 -0.410397596661 -534.669105856988 -0.031090013796 -534.670230576874 -0.001124719886 -534.670316527056 -0.000085950181 -534.670336242839 -0.000019715784 -534.670339958698 -0.000003715859 -534.670439538551 -0.000099579852 -534.670439562159 -0.000000023608 -534.670439642134 -0.000000079975 -534.670439734165 -0.000000092031 -534.670439745480 -0.000000011315 -534.670439745764 -0.000000000284 -534.670439745877 -0.000000000113 -534.670439745893 -0.000000000016 -534.670439746 18 5.321884374483e+02 -2.423385492575e+03 7.697706345334e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33066374. 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= 8001 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= 5.73D-15 1.67D-09 XBig12= 5.87D+02 1.78D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.46D+02 2.31D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 5.75D-01 8.93D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 5.50D-04 2.85D-03. 41 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 8.73D-08 3.95D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.19D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.77D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.304 0.765 108.587 -0.003 -0.001 43.756 367.009 -31.685 227.271 -0.005 -0.006 64.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.300S 2017-06-12T00:01:14.000+02:00 -18.81586 -18.78668 -18.77535 -9.99379 -9.99305 -9.98992 -9.93409 -9.93234 -9.92910 -9.91949 -9.91120 -0.99581 -0.98328 -0.94960 -0.79639 -0.72920 -0.70090 -0.64451 -0.60888 -0.56407 -0.55127 -0.52019 -0.47000 -0.45658 -0.43226 -0.40912 -0.40036 -0.39332 -0.37482 -0.37341 -0.36038 -0.35671 -0.34908 -0.33149 -0.32727 -0.30653 -0.28913 -0.22523 -0.22220 -0.21154 -0.10529 -0.04519 -0.01076 0.01518 0.07412 0.09395 0.10160 0.10932 0.11181 0.13580 0.13986 0.14675 0.16428 0.16828 0.17836 0.19112 0.22874 0.23562 0.24538 0.25580 0.25953 0.27168 0.29232 0.29669 0.30927 0.33138 0.34003 0.34618 0.36055 0.36405 0.37243 0.38873 0.39177 0.39885 0.40160 0.41963 0.43484 0.46663 0.47572 0.50674 0.51692 0.51781 0.54775 0.55315 0.60707 0.65317 0.68203 0.68300 0.70373 0.70931 0.72931 0.74439 0.76428 0.81558 0.88268 0.89982 0.92598 0.93250 0.94201 0.95933 0.98733 1.01364 1.04772 1.05111 1.08440 1.10310 1.12710 1.15899 1.19875 1.22383 1.27540 1.38574 1.64027 1.68625 1.76015 22.24157 22.49414 22.54346 22.56956 22.60961 22.64214 22.69494 22.76421 41.49347 41.51151 41.54118 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 C C C C C C C C H H H H H H H H -0.414354 -0.406940 -0.303916 0.169691 0.045644 0.264581 0.181100 -0.358834 -0.368500 -0.848494 -0.186503 0.239091 0.259345 0.231145 0.305068 0.231291 0.202195 0.382719 0.375671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.031635 -0.031270 -0.303916 0.169691 0.045644 0.264581 0.181100 -0.119743 -0.109155 -0.080989 0.015692 0.00000 1.10188812e+00 -3.91870217e-01 3.01672134e-05 1.50303908e+02 7.65037713e-01 1.08586626e+02 -2.81415543e-03 -1.21086154e-03 4.37563002e+01 -8.0797 -4.5947 -0.0008 -0.0006 0.0002 8.6318 106.5422 119.2236 137.5555 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 106.5341 119.2054 137.5547 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