Gaussian 09 GINC-KIMIK2070 CBGUSER 000136944 EM64L-G09RevD.01 10-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 184.10459999999995 0 1 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16835.inp" -scrdir="/scratch/" chk=000136944.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 000136944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 11 11 12 12 12 14 14 14 6 13 9 10 10 13 6 7 10 8 11 12 9 15 14 13 16 17 18 19 20 21 22 1.4077 1.364 1.4119 1.3726 1.2261 1.2264 1.3428 1.4564 1.4959 1.4327 1.3429 1.5016 1.3354 1.0843 1.4916 1.4738 1.0853 1.095 1.095 1.0961 1.0948 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 6 6 7 1 1 5 5 5 11 6 6 9 2 2 8 2 2 3 7 7 13 7 7 7 17 17 18 1 1 4 9 9 9 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 10 7 10 10 5 8 8 11 12 12 9 15 15 8 14 14 3 5 5 13 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 120.4439 121.9269 118.0477 118.081 123.8713 123.285 113.8893 122.8257 119.3916 121.0939 119.5145 118.9258 119.3291 121.7451 121.0139 114.5321 124.454 119.8945 117.2266 122.8789 121.8884 121.6406 116.471 110.8632 110.8607 111.9944 109.3873 106.7804 106.7794 122.2658 116.9434 120.7908 112.0028 110.2088 110.2085 107.9541 107.9501 108.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 6 6 10 10 9 9 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 12 12 5 5 5 11 11 11 6 6 15 15 2 2 2 8 8 8 7 7 16 16 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 13 13 9 9 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 13 13 13 13 5 8 4 11 8 14 3 5 1 8 1 8 11 12 11 12 2 3 2 3 9 15 9 15 13 16 13 16 17 18 19 17 18 19 2 14 2 14 20 21 22 20 21 22 1 4 1 4 -0.0373 179.9176 -179.8875 0.0476 -0.0334 179.9666 -179.9216 0.0927 -0.0001 -179.951 179.979 0.028 0.0238 -179.9814 -179.9539 0.0409 -0.089 179.9258 179.8887 -0.0965 -179.922 0.046 0.0331 -179.9989 -0.0116 179.9874 179.9935 -0.0075 60.8471 -60.8483 -179.9991 -119.1581 119.1466 -0.0043 -0.0324 179.9676 -179.9996 0.0004 -179.9972 59.8025 -59.8023 0.0028 -120.1975 120.1977 -0.0242 179.9119 179.9767 -0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4703 LenP2D= 16390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.00D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00744 0.00877 0.01350 0.01391 0.01499 0.01646 0.01651 0.01750 0.01919 0.01933 0.02075 0.02302 0.02329 0.02491 0.04880 0.06672 0.07154 0.07298 0.07447 0.08845 0.15679 0.15999 0.16000 0.16001 0.16001 0.16084 0.16157 0.16192 0.22307 0.23517 0.23676 0.24917 0.25000 0.25014 0.25023 0.25130 0.28259 0.30064 0.32372 0.32838 0.33439 0.34014 0.34213 0.34242 0.34289 0.34314 0.34397 0.35361 0.35380 0.35611 0.39169 0.41638 0.42720 0.44334 0.49717 0.51162 0.55997 0.56395 0.85816 0.92696 RFO step: Lambda=-4.54115861D-07. 1 2 0.00055936 0.00000098 0.00000189 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.59578 2.82996 2.61858 2.80028 2.34991 2.34233 2.67494 2.75659 2.76062 2.70503 2.62615 2.85459 2.60585 2.05997 2.83185 2.73294 2.06557 2.08685 2.08684 2.08257 2.08044 2.08815 2.08815 2.12349 2.14787 2.07465 2.07781 2.13072 2.13115 2.00915 2.14288 2.07374 2.12301 2.08644 2.07712 2.08752 2.11854 2.10833 1.96619 2.20866 2.00920 2.01235 2.26163 2.17285 2.10084 2.00950 1.94061 1.94058 1.93026 1.83716 1.90635 1.90636 2.01918 1.99049 2.27351 1.93614 1.92643 1.92642 1.90292 1.90292 1.86749 0.00056 -3.14100 -3.14056 -0.00105 0.00020 -3.14139 -3.14150 -0.00044 0.00011 -3.14151 3.14148 -0.00015 -0.00023 3.14128 -3.14158 -0.00007 0.00040 3.14136 -3.14143 -0.00047 3.14145 -0.00007 -0.00011 3.14155 -0.00036 3.14132 3.14131 -0.00019 1.02053 -1.02044 -3.14154 -2.12115 2.12107 -0.00004 0.00008 -3.14150 -3.14158 0.00001 -3.14156 1.03043 -1.03038 0.00002 -2.11117 2.11120 0.00096 3.14009 -3.14072 -0.00159 0.00000 0.00026 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00009 0.00003 0.00004 0.00004 0.00001 0.00007 0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00008 0.00003 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00005 -0.00005 0.00001 0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00006 0.00000 0.00007 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00005 0.00007 -0.00039 0.00075 -0.00032 0.00072 -0.00002 -0.00011 0.00037 -0.00007 -0.00021 -0.00020 0.00005 -0.00012 0.00002 0.00000 -0.00003 -0.00040 0.00000 0.00002 0.00002 -0.00009 -0.00006 -0.00002 -0.00002 0.00016 -0.00012 -0.00019 0.00007 0.00012 -0.00006 0.00017 -0.00011 0.00026 0.00014 -0.00040 0.00012 0.00000 -0.00012 0.00011 0.00005 -0.00016 -0.00047 -0.00006 0.00051 0.00002 -0.00028 0.00025 -0.00002 -0.00001 0.00010 -0.00024 0.00008 0.00008 -0.00026 -0.00019 0.00044 0.00018 -0.00012 -0.00012 0.00005 0.00005 -0.00004 -0.00013 -0.00014 -0.00049 0.00030 0.00004 0.00003 0.00000 -0.00005 -0.00006 -0.00005 -0.00001 0.00000 0.00007 0.00010 0.00001 0.00004 0.00003 -0.00003 0.00009 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00013 0.00012 0.00010 0.00008 -0.00017 0.00015 -0.00001 -0.00013 0.00019 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00009 0.00010 0.00000 -0.00010 0.00009 -0.00030 0.00063 -0.00029 0.00064 0.00031 0.00029 0.00024 -0.00036 -0.00002 0.00002 -0.00040 0.00013 0.00011 0.00031 0.00006 0.00020 0.00013 0.00002 0.00006 0.00026 0.00008 -0.00003 -0.00002 0.00020 0.00014 0.00006 0.00006 -0.00041 0.00012 0.00032 0.00002 -0.00033 0.00021 -0.00036 0.00015 -0.00038 -0.00006 0.00045 -0.00020 -0.00006 0.00026 -0.00007 -0.00012 0.00019 0.00033 -0.00002 -0.00031 0.00018 0.00039 -0.00057 -0.00004 0.00003 -0.00031 0.00038 -0.00001 -0.00001 -0.00010 0.00008 0.00003 -0.00038 0.00018 0.00019 -0.00002 -0.00002 0.00006 -0.00099 -0.00113 -0.00241 0.00194 -0.00036 -0.00038 -0.00077 0.00083 -0.00024 -0.00009 0.00017 0.00031 0.00039 0.00059 -0.00003 0.00017 -0.00078 0.00110 -0.00036 0.00152 0.00033 0.00015 0.00019 0.00002 0.00074 0.00061 0.00055 0.00042 0.00016 -0.00031 -0.00010 0.00036 -0.00011 0.00010 -0.00017 -0.00015 0.00001 0.00004 0.00002 0.00018 -0.00013 -0.00001 0.00015 -0.00016 -0.00183 0.00331 -0.00171 0.00343 -0.00008 0.00104 -0.00008 0.00036 -0.00004 -0.00009 -0.00002 0.00006 -0.00010 0.00012 0.00011 0.00008 0.00015 0.00002 0.00003 -0.00014 0.00007 -0.00001 0.00000 0.00011 0.00008 0.00004 0.00004 -0.00025 0.00000 0.00013 0.00008 -0.00021 0.00015 -0.00019 0.00004 -0.00013 0.00008 0.00005 -0.00008 -0.00005 0.00014 0.00004 -0.00007 0.00003 -0.00013 -0.00007 0.00021 0.00021 0.00011 -0.00032 -0.00006 0.00002 -0.00021 0.00014 0.00007 0.00007 -0.00036 -0.00011 0.00047 -0.00021 0.00006 0.00007 0.00003 0.00003 0.00003 -0.00112 -0.00127 -0.00290 0.00224 -0.00032 -0.00036 -0.00077 0.00077 -0.00030 -0.00015 0.00016 0.00032 0.00046 0.00069 -0.00002 0.00021 -0.00074 0.00108 -0.00026 0.00156 0.00032 0.00015 0.00017 0.00000 0.00087 0.00073 0.00064 0.00050 -0.00001 -0.00016 -0.00011 0.00023 0.00008 0.00013 -0.00017 -0.00013 0.00000 0.00004 0.00002 0.00008 -0.00003 -0.00001 0.00005 -0.00007 -0.00213 0.00394 -0.00200 0.00407 2.59570 2.83101 2.61850 2.80064 2.34987 2.34223 2.67492 2.75665 2.76051 2.70515 2.62625 2.85467 2.60600 2.05999 2.83188 2.73280 2.06564 2.08684 2.08684 2.08268 2.08052 2.08819 2.08819 2.12324 2.14787 2.07478 2.07790 2.13051 2.13130 2.00896 2.14292 2.07362 2.12309 2.08648 2.07704 2.08747 2.11868 2.10837 1.96612 2.20870 2.00907 2.01228 2.26184 2.17305 2.10095 2.00918 1.94055 1.94060 1.93004 1.83730 1.90642 1.90643 2.01882 1.99038 2.27397 1.93594 1.92649 1.92649 1.90295 1.90295 1.86751 -0.00056 3.14092 3.13973 0.00119 -0.00012 3.14144 3.14091 0.00033 -0.00019 3.14153 -3.14154 0.00017 0.00023 -3.14121 3.14158 0.00014 -0.00034 -3.14074 3.14149 0.00109 -3.14142 0.00008 0.00006 3.14156 0.00051 -3.14113 -3.14123 0.00032 1.02052 -1.02059 3.14153 -2.12092 2.12115 0.00009 -0.00009 3.14155 -3.14158 0.00006 -3.14154 1.03051 -1.03041 0.00001 -2.11112 2.11114 -0.00117 -3.13916 3.14046 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000039 0.003713 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.586569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 11 11 12 12 12 14 14 14 6 13 9 10 10 13 6 7 10 8 11 12 9 15 14 13 16 17 18 19 20 21 22 1.3736 1.4976 1.3857 1.4818 1.2435 1.2395 1.4155 1.4587 1.4609 1.4314 1.3897 1.5106 1.379 1.0901 1.4986 1.4462 1.0931 1.1043 1.1043 1.102 1.1009 1.105 1.105 -DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 6 6 7 1 1 5 5 5 11 6 6 9 2 2 8 2 2 3 7 7 13 7 7 7 17 17 18 1 1 4 9 9 9 20 20 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 10 7 10 10 5 8 8 11 12 12 9 15 15 8 14 14 3 5 5 13 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 121.6668 123.0638 118.8685 119.05 122.0815 122.1062 115.1158 122.778 118.8167 121.6393 119.5441 119.0105 119.6063 121.3833 120.7983 112.6547 126.5471 115.1188 115.2994 129.5818 124.4949 120.3692 115.1359 111.1888 111.1872 110.5956 105.2616 109.2258 109.2265 115.6908 114.0469 130.2622 110.9329 110.3762 110.3757 109.0295 109.0293 106.9991 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 13 13 6 6 10 10 9 9 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 12 12 5 5 5 11 11 11 6 6 15 15 2 2 2 8 8 8 7 7 16 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 6 6 13 13 9 9 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 13 13 13 5 8 4 11 8 14 3 5 1 8 1 8 11 12 11 12 2 3 2 3 9 15 9 15 13 16 13 16 17 18 19 17 18 19 2 14 2 14 20 21 22 20 21 22 1 4 1 0.032 180.0337 180.0594 -0.0601 0.0117 180.0114 180.0052 -0.0255 0.0066 180.0047 -180.0066 -0.0085 -0.013 -180.0177 180.0006 -0.0041 0.0229 -180.0131 180.0093 -0.0267 -180.0082 -0.0039 -0.0064 179.9978 -0.0207 -180.0153 -180.0161 -0.0107 58.472 -58.4667 180.0028 -121.5328 121.5285 -0.002 0.0048 180.0052 -179.9995 0.0008 -179.9984 59.0393 -59.0366 0.0013 -120.9611 120.9631 0.055 -180.0861 180.0499 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.158866 0.000000 4.804955 2.250524 0.000000 2.269500 6.248805 6.350465 0.000000 2.420638 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85931 0.95254 0.87387 1.00473 1.22422 1.23038 0.10028 0.37470 0.44717 1.13232 0.85931 0.95273 0.87780 1.19194 1.03594 1.22623 0.31870 0.16753 0.44883 1.13248 0.85916 0.97385 0.85951 1.31351 1.05892 1.02278 0.42737 0.18808 0.36520 1.13249 0.85917 0.97627 0.84762 1.11189 1.26346 1.01558 0.25992 0.36725 0.36357 1.17416 0.81385 0.73998 0.49225 0.90731 0.91760 0.84989 0.04796 -0.11714 0.24758 1.17441 0.81372 0.77517 0.32106 0.82037 0.93462 0.79790 -0.06648 -0.06336 0.17949 1.17442 0.81382 0.76629 0.33950 0.91845 0.94191 0.72262 -0.16248 -0.14295 0.19202 1.17420 0.81405 0.74463 0.51950 0.90442 0.95981 0.83157 0.02821 0.22343 0.24653 1.17449 0.81392 0.77979 0.30268 0.98545 0.73891 0.78681 -0.03951 -0.09708 0.18402 1.17445 0.81383 0.79650 0.20534 0.85007 0.87444 0.77941 0.18357 0.05555 0.16011 1.17430 0.81398 0.75034 0.57289 0.96559 0.88944 0.79670 0.16299 0.15020 0.23676 1.17415 0.81428 0.72550 0.72545 0.94843 0.86311 0.94234 0.20546 0.13744 0.23711 1.17446 0.81396 0.80175 0.20676 0.81119 0.92474 0.77373 0.07318 0.15961 0.16154 1.17413 0.81431 0.72653 0.71811 0.88146 0.93232 0.94973 0.14504 0.19805 0.22316 0.50848 0.20332 0.51215 0.21451 0.50779 0.23899 0.50782 0.23899 0.51453 0.26154 0.50959 0.24540 0.50694 0.23543 0.50692 0.23545 3.5885 -0.7378 -0.0012 3.6635 -84.3977 -86.6185 -78.8705 -24.8391 0.0118 0.0088 -1.1021 -3.3229 4.4251 -24.8391 0.0118 0.0088 69.0504 -18.5259 -0.0059 7.4155 9.4139 -0.0373 0.3025 0.6409 -0.0060 -0.0313 -2273.3953 -1251.9612 -88.9924 -181.5786 0.1373 -65.9309 0.0583 0.0166 -0.0199 -623.1777 -378.1142 -214.2977 0.0624 0.0358 28.1638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153231 0.000000 4.872767 2.303615 0.000000 2.321299 6.320707 6.507210 0.000000 2.440777 2.485997 2.448559 4.145257 0.000000 1.373625 2.783338 3.669943 3.580760 1.415519 0.000000 2.852137 3.855469 3.040659 3.685138 1.458724 2.474955 0.000000 2.367493 2.403829 4.133364 4.686450 2.499331 1.431439 3.812452 0.000000 3.633273 1.385693 3.588944 5.943759 2.866574 2.421793 4.323397 1.378954 0.000000 3.755972 1.481844 1.243519 5.603743 1.460856 2.479112 2.554528 2.900764 2.521220 0.000000 2.469658 4.934472 4.419861 2.438224 2.452218 2.812071 1.389696 4.241779 5.096322 3.803263 0.000000 4.362687 4.504040 2.868648 4.944678 2.592595 3.871769 1.510585 5.090609 5.318047 3.027412 2.506666 0.000000 1.497552 5.162255 5.268537 1.239505 2.913123 2.507858 2.509819 3.777147 4.925897 4.373613 1.446208 3.873532 0.000000 4.937786 2.401138 4.694714 7.257052 4.357315 3.850312 5.815832 2.570647 1.498552 3.817069 6.583242 6.748339 6.319270 0.000000 2.570118 3.398997 5.223321 4.739197 3.472475 2.186114 4.661032 1.090088 2.157638 3.990495 4.839865 6.031614 4.067669 2.852114 0.000000 3.451103 5.936464 5.141741 2.711928 3.454247 3.904644 2.159156 5.333503 6.175138 4.706606 1.093053 2.712674 2.151559 7.666339 5.903610 0.000000 4.874639 4.420730 2.593441 5.627794 2.901801 4.229956 2.169621 5.312878 5.364653 2.989501 3.249289 1.104312 4.534619 6.721239 6.299237 3.494936 0.000000 4.874387 4.420757 2.593762 5.627416 2.901738 4.229745 2.169597 5.312644 5.364533 2.989462 3.249243 1.104307 4.534704 6.721137 6.298943 3.494793 1.755280 0.000000 4.855978 5.580155 3.952674 4.919413 3.501841 4.635405 2.160459 5.954735 6.319503 4.111891 2.589583 1.102048 4.035643 7.776239 6.821491 2.324855 1.798754 1.798758 0.000000 4.984712 3.347545 5.648005 7.247159 4.935098 4.133516 6.366153 2.714192 2.153263 4.659156 6.943896 7.452839 6.452105 1.100923 2.548221 8.036917 7.496571 7.496405 8.428627 0.000000 5.591397 2.680931 4.822788 7.891755 4.812980 4.461352 6.246949 3.285564 2.149371 4.102151 7.096742 7.061469 6.923977 1.105001 3.617009 8.160598 7.084575 6.860911 8.110903 1.796208 0.000000 5.591313 2.680904 4.822797 7.891743 4.812936 4.461307 6.246908 3.285569 2.149366 4.102235 7.096632 7.061531 6.923679 1.105001 3.617031 8.160552 6.861081 7.084623 8.110949 1.796206 1.776514 0.000000 1.0701814 0.5663315 0.3720607 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4687 LenP2D= 16283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.544584004023 -685.502360991063 0.042223012960 -685.507925799991 -0.005564808928 -683.425305965217 2.082619834774 -685.768231927585 -2.342925962368 -685.752740815064 0.015491112521 -685.831306086149 -0.078565271085 -685.900950508547 -0.069644422399 -685.902377066910 -0.001426558362 -685.903418965989 -0.001041899079 -685.903674127651 -0.000255161662 -685.903725383544 -0.000051255893 -685.903728728997 -0.000003345453 -685.903739412908 -0.000010683911 -685.903739439291 -0.000000026383 -685.903739665114 -0.000000225823 -685.903739745039 -0.000000079925 -685.903739772612 -0.000000027573 -685.903739774476 -0.000000001864 -685.903739774546 -0.000000000070 -685.903739774553 -0.000000000007 -685.903739774549 0.000000000004 -685.903739775 22 6.836761404042e+02 -3.333059865832e+03 1.098582047116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41180895e+00 -2.90271222e-01 -4.75962082e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.045886228 -0.017185091 -0.000077690 0.032765846 -0.028660882 0.000014014 0.012088061 0.034392170 -0.000005448 -0.023421700 -0.034607027 -0.000024904 0.006833496 0.039118405 0.000036972 -0.002074061 -0.055188691 0.000003526 0.021322310 0.033960017 -0.000027929 -0.033305237 -0.014954177 -0.000048842 0.031472108 0.009991121 0.000029812 -0.051640762 -0.005595623 -0.000031831 -0.011652164 -0.027488039 -0.000072072 -0.004668823 0.003516725 -0.000009166 -0.034523317 0.053990337 0.000168124 0.000974790 0.005687412 -0.000019945 0.000301204 -0.003786270 -0.000002347 -0.004408708 -0.000959036 0.000004465 0.006725742 0.004214555 -0.000694822 0.006744539 0.004240419 0.000722216 -0.006761792 -0.002920205 0.000001844 -0.003687751 -0.003568828 -0.000002157 0.005516475 0.002899831 0.004187213 0.005513516 0.002902878 -0.004151031 0.055188691 0.019128066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.926613064174 -685.926743313875 -0.000130249701 -685.926689904144 0.000053409732 -685.926749837524 -0.000059933380 -685.926752170026 -0.000002332501 -685.926752428447 -0.000000258421 -685.926752449020 -0.000000020573 -685.926752451099 -0.000000002078 -685.926752451242 -0.000000000143 -685.926752451270 -0.000000000028 -685.926752451265 0.000000000005 -685.926752451 11 6.828230477565e+02 -3.306084295385e+03 1.085736330486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.844169 -18.842746 -18.777575 -18.773956 -10.054142 -10.044886 -10.025970 -10.020339 -9.972271 -9.961343 -9.943715 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0.856740 0.884169 0.894935 0.908504 0.912276 0.962324 0.967905 0.983053 1.024373 1.034824 1.058866 1.075642 1.078526 1.102842 1.131500 1.184700 1.221702 1.245619 1.308931 1.325493 1.335510 1.616731 1.649424 1.697239 1.752891 22.244035 22.423692 22.456008 22.516014 22.524264 22.601760 22.609565 22.646209 22.686152 22.718562 41.472618 41.486303 41.533341 41.552068 29.114873 29.114688 29.116419 29.116615 15.956105 15.956766 15.954748 15.956936 15.955953 15.952165 15.952332 15.953165 15.955087 15.955194 2.477880 2.539045 2.723975 2.743447 1.708890 1.753342 1.676424 1.603042 1.518995 1.925102 1.828299 1.676460 1.682540 1.497795 1.628076 1.277060 1.385280 1.408640 1.723327 1.734563 1.273134 1.932964 1.834742 1.100152 1.472624 1.855825 1.401095 1.633178 2.302259 1.783977 2.167800 1.564201 1.891228 2.477755 2.465120 1.732242 1.835696 2.088038 1.868545 1.995474 2.674850 2.711781 1.193899 2.123235 1.589472 1.182247 1.617206 2.049764 1.530380 1.572792 0.910211 1.318289 1.692627 0.944822 1.534139 1.427485 1.467532 1.212023 1.118680 1.480087 1.387044 1.617970 1.746878 1.403409 2.070156 1.284866 1.721856 2.182043 1.994552 1.610157 1.346650 2.079266 2.108868 2.223959 1.449098 1.965675 1.959104 1.371315 2.102547 1.445803 2.360258 1.461113 2.379551 2.595810 2.756106 1.615243 2.552757 2.834082 2.819097 2.460052 2.779991 3.001250 2.275512 2.070641 2.420359 2.704777 2.684575 2.640727 2.327137 2.679025 2.766745 2.662550 2.825691 2.697883 2.914734 2.821194 2.690209 2.708546 2.874516 2.889543 2.880049 2.879559 2.522458 2.743646 2.539190 2.722133 2.893777 2.993532 3.096240 2.802837 2.952918 2.921633 2.816214 2.869904 5.193215 5.237354 5.281902 5.406116 57.408248 57.405006 57.406016 57.406581 57.401922 57.389118 57.393338 57.402187 57.393239 57.386569 105.847824 105.846755 105.842120 105.839359 6.828230477565D+02 PT1026.099S 2017-07-10T14:09:20.000+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 22 O O O O C C C C C C C C C C H H H H H H H H -0.199511 -0.211326 -0.200858 -0.197220 -0.073435 0.313105 0.436412 -0.446343 0.370517 0.106729 -0.513186 -0.773261 0.099084 -0.762838 0.288196 0.273333 0.253219 0.253187 0.223931 0.245008 0.257632 0.257626 0.00000 -10.04489 -10.02597 -10.02034 -9.97227 -9.96134 -9.94372 -9.93663 -9.93036 -9.91045 -1.03685 -1.03131 -0.97098 -0.96812 -0.80156 -0.77401 -0.74324 -0.67991 -0.67548 -0.62700 -0.61151 -0.56776 -0.53719 -0.50436 -0.50075 -0.45009 -0.44418 -0.42333 -0.41756 -0.41500 -0.39946 -0.39041 -0.38849 -0.38393 -0.38254 -0.37807 -0.35684 -0.35226 -0.33386 -0.33132 -0.32501 -0.29420 -0.26166 -0.25203 -0.24843 -0.22179 -0.11884 -0.09712 -0.04891 0.00016 0.03152 0.04062 0.07507 0.07512 0.08196 0.09344 0.10972 0.11948 0.12588 0.14366 0.14396 0.14931 0.15058 0.16025 0.16769 0.18138 0.20845 0.21068 0.21762 0.22695 0.22737 0.24047 0.24279 0.24722 0.25876 0.26877 0.28650 0.29538 0.30592 0.31948 0.32840 0.32885 0.33446 0.35094 0.35587 0.36926 0.38182 0.38741 0.40307 0.40598 0.43244 0.44677 0.45339 0.46481 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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 -18.84417 -18.84275 -18.77758 -18.77396 -10.05414 -10.04489 -10.02597 -10.02034 -9.97227 -9.96134 -9.94372 -9.93663 -9.93036 -9.91045 -1.03685 -1.03131 -0.97098 -0.96812 -0.80156 -0.77401 -0.74324 -0.67991 -0.67548 -0.62700 -0.61151 -0.56776 -0.53719 -0.50436 -0.50075 -0.45009 -0.44418 -0.42333 -0.41756 -0.41500 -0.39946 -0.39041 -0.38849 -0.38393 -0.38254 -0.37807 -0.35684 -0.35226 -0.33386 -0.33132 -0.32501 -0.29420 -0.26166 -0.25203 -0.24843 -0.22179 -0.11884 -0.09712 -0.04891 0.00016 0.03152 0.04062 0.07507 0.07512 0.08196 0.09344 0.10972 0.11948 0.12588 0.14366 0.14396 0.14931 0.15058 0.16025 0.16769 0.18138 0.20845 0.21068 0.21762 0.22695 0.22737 0.24047 0.24279 0.24722 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85920 0.95732 0.90109 0.99322 1.21075 1.20761 0.14741 0.38288 0.45152 1.13243 0.85922 0.95696 0.89761 1.17416 1.02966 1.20974 0.36205 0.16881 0.45482 1.13253 0.85912 0.97749 0.86563 1.28777 1.05186 1.03584 0.41639 0.20133 0.37222 1.13255 0.85910 0.98171 0.85324 1.13460 1.20636 1.02941 0.28781 0.32815 0.36705 1.17418 0.81394 0.73662 0.49795 0.89632 0.89401 0.87076 0.00660 -0.12374 0.27260 1.17448 0.81377 0.77995 0.33371 0.83759 0.92197 0.76183 -0.07026 -0.04267 0.17528 1.17450 0.81385 0.76731 0.38574 0.91118 0.93283 0.69813 -0.14650 -0.15092 0.18564 1.17422 0.81411 0.74218 0.53672 0.88701 0.95046 0.83688 0.02456 0.21164 0.26337 1.17456 0.81392 0.78525 0.32355 0.97404 0.75801 0.75217 -0.03523 -0.08483 0.18481 1.17460 0.81376 0.79394 0.27913 0.82996 0.85123 0.76834 0.18148 0.05020 0.16946 1.17429 0.81408 0.74646 0.55833 0.95101 0.87820 0.81898 0.14619 0.12097 0.26041 1.17417 0.81430 0.72436 0.74016 0.94829 0.85483 0.93854 0.20994 0.13232 0.23374 1.17465 0.81387 0.80415 0.25025 0.76561 0.91139 0.76258 0.08005 0.14287 0.16817 1.17416 0.81432 0.72568 0.72476 0.87170 0.93314 0.94366 0.13991 0.20294 0.22473 0.50619 0.21191 0.50884 0.23262 0.50249 0.24017 0.50250 0.24019 0.51123 0.26614 0.50742 0.25318 0.50218 0.23971 0.50218 0.23971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C H H H H H H H H -0.243426 -0.245442 -0.200178 -0.179985 -0.039250 0.314343 0.428229 -0.441144 0.353751 0.087921 -0.468921 -0.770636 0.126411 -0.755010 0.281904 0.258539 0.257338 0.257305 0.222632 0.239402 0.258108 0.258108 0.00000 1.13332698e+00 -1.16410530e-01 -1.41578691e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8806 -0.2959 -0.0004 2.8958 -82.7377 -86.2019 -79.7274 -25.2434 0.0019 -0.0001 0.1513 -3.3129 3.1616 -25.2434 0.0019 -0.0001 65.5075 -10.6271 -0.0498 7.5376 8.9751 -0.0165 1.2973 1.4298 -0.0202 -0.0122 -2299.9031 -1279.0738 -90.7558 -184.0342 -0.1338 -70.3442 -0.0919 -0.1435 -0.0602 -644.9579 -391.4150 -222.2262 -0.0323 -0.0586 28.7420 0 -685.9267525 6.202E-9 8.476E-5 0.1124828,-2.4630654,2.3505826,-18.7678258,0.0014318,-0.0000679 C01 [X(C10H8O4)] 1.133327 -0.1164105 -0.0001416 @ 0.000259770 -0.000214387 -0.000061203 -0.000014009 0.000026808 0.000016368 0.000043236 0.000018332 0.000025033 0.000036393 -0.000039751 -0.000106094 0.000026829 -0.000142852 0.000019694 -0.000035248 0.000157341 -0.000015898 -0.000014405 0.000119334 -0.000009113 -0.000037390 -0.000083228 0.000003599 0.000051092 -0.000009134 0.000007076 -0.000009866 -0.000028785 -0.000067656 0.000079372 -0.000059687 -0.000080316 0.000020572 0.000047331 0.000013717 -0.000319765 0.000239545 0.000266403 0.000010311 0.000057007 -0.000002140 -0.000016398 -0.000008249 -0.000000793 -0.000041193 -0.000022184 -0.000009887 0.000003693 -0.000016125 0.000003047 0.000004658 -0.000006081 -0.000001906 -0.000044032 -0.000018798 0.000000068 -0.000020614 -0.000025256 -0.000000127 0.000008004 0.000004581 0.000010708 0.000008990 0.000004238 -0.000010580 184.10459999999995 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000136944 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17340.inp" -scrdir="/scratch/" chk=000136944-Freq.chk nprocshared=4 mem=3GB #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 000136944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000114 0.003779 0.001462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.5981567364 156 368 156 50 50 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153231 0.000000 4.872767 2.303615 0.000000 2.321300 6.320707 6.507211 0.000000 2.440777 2.485997 2.448559 4.145257 0.000000 1.373625 2.783338 3.669943 3.580761 1.415519 0.000000 2.852137 3.855470 3.040659 3.685138 1.458724 2.474955 0.000000 2.367493 2.403829 4.133364 4.686450 2.499330 1.431439 3.812452 0.000000 3.633273 1.385693 3.588944 5.943759 2.866574 2.421793 4.323397 1.378954 0.000000 3.755972 1.481844 1.243519 5.603743 1.460856 2.479112 2.554528 2.900763 2.521219 0.000000 2.469658 4.934473 4.419861 2.438224 2.452218 2.812071 1.389697 4.241780 5.096322 3.803263 0.000000 4.362686 4.504041 2.868649 4.944678 2.592595 3.871769 1.510584 5.090608 5.318047 3.027413 2.506665 0.000000 1.497551 5.162255 5.268537 1.239506 2.913123 2.507857 2.509819 3.777147 4.925897 4.373613 1.446208 3.873531 0.000000 4.937787 2.401138 4.694713 7.257053 4.357315 3.850313 5.815832 2.570648 1.498553 3.817069 6.583243 6.748339 6.319270 0.000000 2.570118 3.398997 5.223320 4.739197 3.472475 2.186114 4.661032 1.090088 2.157638 3.990495 4.839866 6.031614 4.067669 2.852114 0.000000 3.451103 5.936465 5.141742 2.711928 3.454248 3.904644 2.159157 5.333503 6.175138 4.706607 1.093053 2.712673 2.151559 7.666339 5.903611 0.000000 4.874640 4.420731 2.593441 5.627795 2.901801 4.229956 2.169621 5.312878 5.364653 2.989502 3.249289 1.104313 4.534619 6.721239 6.299238 3.494936 0.000000 4.874387 4.420757 2.593762 5.627416 2.901739 4.229745 2.169597 5.312643 5.364533 2.989463 3.249243 1.104307 4.534704 6.721137 6.298943 3.494794 1.755280 0.000000 4.855977 5.580155 3.952674 4.919413 3.501841 4.635404 2.160458 5.954734 6.319502 4.111891 2.589583 1.102047 4.035643 7.776238 6.821490 2.324855 1.798754 1.798758 0.000000 4.984713 3.347545 5.648005 7.247160 4.935098 4.133516 6.366153 2.714193 2.153264 4.659157 6.943897 7.452839 6.452106 1.100924 2.548221 8.036918 7.496572 7.496405 8.428627 0.000000 5.591397 2.680931 4.822787 7.891756 4.812980 4.461352 6.246949 3.285564 2.149371 4.102151 7.096742 7.061469 6.923976 1.105000 3.617009 8.160598 7.084575 6.860911 8.110903 1.796208 0.000000 5.591312 2.680904 4.822796 7.891743 4.812935 4.461306 6.246907 3.285569 2.149366 4.102235 7.096632 7.061531 6.923679 1.105000 3.617030 8.160552 6.861081 7.084623 8.110948 1.796206 1.776514 0.000000 C10H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,14,11,8,7,9,6,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:22OOO1O1C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s8;s2s3s5;s7;s7;s1s4s11;s9;s8;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0701815 0.5663315 0.3720607 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= 5050 NPrTT= 26424 LenC2= 4687 LenP2D= 16283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -685.588422716206 -685.613112062593 -0.024689346387 -685.677130720902 -0.064018658309 -685.138942918249 0.538187802652 -685.907202884169 -0.768259965920 -685.922372089825 -0.015169205656 -685.926258074718 -0.003885984893 -685.926616090976 -0.000358016258 -685.926648919143 -0.000032828167 -685.926657907856 -0.000008988713 -685.926731656512 -0.000073748655 -685.926719784446 0.000011872066 -685.926732259224 -0.000012474778 -685.926732843989 -0.000000584764 -685.926732907484 -0.000000063495 -685.926732914785 -0.000000007301 -685.926732915337 -0.000000000553 -685.926732915419 -0.000000000082 -685.926732915434 -0.000000000014 -685.926732915436 -0.000000000003 -685.926732915 20 6.828231494509e+02 -3.306084411484e+03 1.085736372381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 6.18D+02 1.89D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 1.73D+02 2.08D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 1.07D+00 1.59D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 1.15D-03 3.82D-03. 55 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 2.05D-07 4.56D-05. 13 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 2.35D-11 5.20D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 2.93D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.391 5.817 145.231 0.016 0.011 57.211 401.711 72.068 346.626 0.033 0.019 88.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.100S 2017-07-10T14:13:23.000+02:00 -18.84417 -18.84275 -18.77757 -18.77395 -10.05414 -10.04488 -10.02597 -10.02034 -9.97227 -9.96135 -9.94371 -9.93663 -9.93036 -9.91044 -1.03685 -1.03131 -0.97098 -0.96812 -0.80156 -0.77401 -0.74324 -0.67991 -0.67548 -0.62701 -0.61152 -0.56775 -0.53720 -0.50436 -0.50075 -0.45009 -0.44418 -0.42332 -0.41756 -0.41500 -0.39946 -0.39041 -0.38849 -0.38393 -0.38254 -0.37807 -0.35683 -0.35226 -0.33386 -0.33132 -0.32501 -0.29420 -0.26166 -0.25203 -0.24842 -0.22179 -0.11885 -0.09712 -0.04891 0.00016 0.03153 0.04063 0.07506 0.07512 0.08196 0.09344 0.10972 0.11948 0.12588 0.14367 0.14395 0.14931 0.15058 0.16023 0.16769 0.18138 0.20845 0.21069 0.21762 0.22700 0.22737 0.24048 0.24280 0.24722 0.25876 0.26880 0.28651 0.29538 0.30592 0.31949 0.32840 0.32887 0.33453 0.35096 0.35587 0.36927 0.38184 0.38744 0.40311 0.40598 0.43244 0.44676 0.45341 0.46482 0.46939 0.48582 0.49812 0.50575 0.53387 0.55788 0.58721 0.59699 0.65034 0.69197 0.70296 0.71378 0.73544 0.74744 0.78429 0.79334 0.81479 0.83657 0.84566 0.85672 0.88415 0.89492 0.90848 0.91227 0.96234 0.96791 0.98305 1.02433 1.03482 1.05884 1.07564 1.07852 1.10283 1.13149 1.18467 1.22170 1.24563 1.30894 1.32549 1.33551 1.61672 1.64944 1.69727 1.75292 22.24404 22.42369 22.45601 22.51601 22.52426 22.60176 22.60957 22.64621 22.68615 22.71856 41.47262 41.48630 41.53334 41.55207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C H H H H H H H H -0.243477 -0.245479 -0.200183 -0.179983 -0.039448 0.314498 0.428313 -0.441205 0.353831 0.087957 -0.468961 -0.770575 0.126433 -0.755015 0.281909 0.258543 0.257313 0.257280 0.222626 0.239397 0.258113 0.258113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.243477 -0.245479 -0.200183 -0.179983 -0.039448 0.314498 0.428313 -0.159296 0.353831 0.087957 -0.210418 -0.033356 0.126433 0.000609 0.00000 1.13856925e+00 -4.39154821e-02 -1.41952522e-04 1.88390514e+02 5.81668330e+00 1.45231191e+02 1.64036220e-02 1.06310758e-02 5.72105364e+01 -8.8118 -4.0659 -2.9721 -0.0010 -0.0008 -0.0002 57.6914 83.6735 124.2972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.6889 83.6706 124.2930 150.1603 162.6692 195.4245 213.0074 229.9123 276.6407 299.3573 314.7496 360.5068 407.1640 476.2284 503.1739 526.6324 548.4881 579.8659 585.7492 647.3085 656.5325 668.6997 695.1369 740.9122 757.7482 827.8187 841.5651 861.1605 944.2035 992.8342 1012.9993 1043.9456 1048.0242 1048.5384 1115.8591 1161.7840 1175.0271 1240.3632 1298.8324 1372.4694 1399.0232 1403.6620 1413.2136 1448.0144 1448.5751 1450.6751 1462.9325 1515.9010 1586.2933 1622.6021 1689.5316 1720.3302 2995.5864 2997.0848 3077.2817 3078.0389 3107.7778 3120.0599 3176.6607 3206.0103 5.1557 4.4048 1.1397 4.9126 1.5514 1.8673 3.9977 5.4442 5.3965 4.3802 3.8227 8.3903 7.1024 6.0429 7.9783 3.9657 6.8795 5.3023 4.2191 5.4672 8.7981 4.7977 6.8086 6.3950 5.9239 7.6589 1.3846 1.3824 6.0559 1.9310 1.5317 1.5894 4.4085 1.5435 2.9844 2.7235 7.3042 1.4700 2.7740 3.8531 1.3464 1.2720 3.0955 1.0447 1.0435 1.1289 1.1138 8.9995 6.5403 6.6398 11.8025 11.3736 1.0373 1.0368 1.0972 1.0953 1.1018 1.0998 1.0915 1.0942 0.0101 0.0182 0.0104 0.0653 0.0242 0.0420 0.1069 0.1696 0.2433 0.2313 0.2231 0.6425 0.6937 0.8075 1.1901 0.6480 1.2194 1.0504 0.8529 1.3497 2.2343 1.2640 1.9384 2.0683 2.0041 3.0924 0.5777 0.6040 3.1810 1.1215 0.9261 1.0205 2.8529 0.9999 2.1894 2.1658 5.9418 1.3325 2.7572 4.2762 1.5527 1.4766 3.6425 1.2906 1.2901 1.3997 1.4044 12.1846 9.6965 10.2998 19.8498 19.8323 5.4844 5.4869 6.1215 6.1143 6.2697 6.3080 6.4898 6.6263 9.2024 0.1470 0.3400 2.3393 0.0009 1.3454 3.9258 1.5113 0.0071 2.8245 0.4608 0.4056 9.6149 2.2609 1.4151 5.8566 2.3670 15.1762 2.6855 4.8425 8.0018 0.0187 29.5913 55.2776 6.3744 80.5678 32.0574 29.0418 56.2822 11.5868 2.4977 12.8279 35.9935 11.2063 24.2302 2.6066 20.1119 4.8945 36.5534 3.0777 67.0624 38.8788 23.7673 14.9496 17.7195 40.4484 29.5931 288.8254 40.8573 247.5130 618.4464 502.4376 6.0277 6.0049 5.2036 5.0377 23.4368 10.1684 0.6679 2.4041 8 8 8 8 6 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