Gaussian 09 GINC-KIMIK2155 CBGUSER 000006941 EM64L-G09RevD.01 14-Apr-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 242.97816999999992 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1847.inp" -scrdir="/scratch/" chk=000006941.chk nprocshared=12 mem=21GB #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 000006941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 10 15 10 5 6 10 7 8 11 9 12 9 13 14 2.0939 1.3597 0.9811 1.2331 1.3949 1.3949 1.4583 1.3949 1.3949 1.0872 1.3949 1.087 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 111.8664 119.996 122.7341 117.2696 122.116 117.8767 120.0069 120.0048 121.0155 118.9789 119.9938 121.4032 118.603 119.9919 120.0171 119.9909 120.0065 120.02 119.9735 122.4116 112.3235 125.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 0.0074 -179.9429 -179.7706 0.0055 0.4091 -179.8148 0.0 -179.6812 179.83 0.1488 -120.0606 59.9908 60.1145 -119.8342 179.7752 -0.1694 -0.0103 -179.9549 -0.0008 -179.9223 179.6868 -0.2346 0.0095 179.9916 179.9556 -0.0623 -0.0039 -179.9861 179.9176 -0.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2415 NPrTT= 12300 LenC2= 2346 LenP2D= 8712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 8.09D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.01616 0.02011 0.02069 0.02156 0.02156 0.02158 0.02159 0.02170 0.02220 0.02334 0.05673 0.14400 0.15105 0.15810 0.16005 0.16017 0.16208 0.20226 0.21994 0.22969 0.23803 0.25086 0.27863 0.34312 0.35180 0.35266 0.35306 0.35434 0.39935 0.42238 0.43659 0.45126 0.46194 0.46674 0.50146 0.50889 0.51967 0.91138 RFO step: Lambda=-2.02887868D-07. 1 2 3 0.00148317 0.00000215 0.00000000 0.00000182 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 4.06946 2.66631 1.87923 2.36545 2.69555 2.69685 2.81960 2.67460 2.65586 2.06439 2.66713 2.06620 2.67075 2.06848 2.06983 1.88416 2.06308 2.15600 2.06410 2.18116 2.00581 2.09622 2.12241 2.05374 2.10703 2.10462 2.08766 2.09090 2.08543 2.09489 2.10286 2.09461 2.08309 2.10549 2.10395 1.95009 2.22914 0.00070 -3.14000 -3.13891 0.00026 0.00388 -3.14013 -0.00094 3.14092 3.13951 -0.00181 -3.12458 0.01798 0.01822 -3.12241 3.13989 -0.00213 0.00048 -3.14153 0.00088 -3.14122 -3.14099 0.00009 -0.00056 3.14142 3.14146 0.00025 -0.00012 3.14109 -3.14120 0.00001 0.00002 0.00000 -0.00007 -0.00032 -0.00008 0.00001 -0.00005 -0.00007 -0.00002 -0.00003 0.00000 -0.00002 -0.00008 -0.00001 -0.00002 0.00004 0.00000 0.00005 -0.00005 -0.00008 0.00005 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00019 0.00004 -0.00011 -0.00009 0.00001 0.00024 -0.00008 0.00006 -0.00004 0.00002 -0.00003 -0.00010 -0.00001 0.00000 0.00013 -0.00002 0.00024 -0.00022 -0.00026 0.00016 0.00010 -0.00006 0.00005 0.00001 -0.00008 -0.00008 0.00016 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00012 -0.00008 -0.00004 0.00007 -0.00013 -0.00034 -0.00031 -0.00034 -0.00032 0.00002 -0.00010 0.00003 -0.00009 -0.00127 -0.00148 -0.00128 -0.00149 0.00039 0.00038 0.00037 0.00037 0.00022 0.00023 0.00034 0.00035 -0.00012 -0.00011 -0.00012 -0.00011 -0.00017 -0.00018 -0.00018 -0.00019 0.00014 0.00007 -0.00016 -0.00026 -0.00010 0.00005 -0.00018 -0.00009 -0.00004 -0.00005 0.00000 -0.00003 -0.00009 -0.00001 -0.00003 0.00015 -0.00001 0.00005 -0.00004 -0.00014 0.00008 0.00006 -0.00008 0.00015 -0.00007 -0.00003 0.00011 -0.00008 0.00008 -0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00004 -0.00018 -0.00005 -0.00036 0.00074 -0.00024 0.00086 0.00000 -0.00004 -0.00011 -0.00015 -0.00206 -0.00192 -0.00194 -0.00180 0.00011 0.00039 -0.00088 -0.00061 -0.00061 -0.00008 -0.00056 -0.00003 0.00027 0.00021 -0.00001 -0.00007 0.00047 0.00053 -0.00006 0.00000 0.00022 -0.00012 -0.00013 -0.00037 -0.00019 0.00006 0.00006 -0.00017 0.00001 -0.00009 0.00001 -0.00006 -0.00019 -0.00003 -0.00004 0.00029 -0.00003 0.00028 -0.00026 -0.00040 0.00024 0.00016 -0.00014 0.00020 -0.00006 -0.00011 0.00003 0.00007 0.00011 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00017 -0.00009 -0.00008 -0.00011 -0.00018 -0.00070 0.00043 -0.00058 0.00054 0.00002 -0.00014 -0.00008 -0.00024 -0.00333 -0.00340 -0.00322 -0.00329 0.00050 0.00077 -0.00052 -0.00024 -0.00039 0.00015 -0.00022 0.00032 0.00015 0.00010 -0.00013 -0.00017 0.00030 0.00035 -0.00024 -0.00019 4.06968 2.66619 1.87910 2.36508 2.69536 2.69691 2.81966 2.67443 2.65588 2.06430 2.66714 2.06614 2.67056 2.06845 2.06979 1.88444 2.06305 2.15629 2.06384 2.18075 2.00605 2.09638 2.12227 2.05394 2.10697 2.10451 2.08769 2.09098 2.08554 2.09485 2.10280 2.09461 2.08309 2.10549 2.10413 1.95000 2.22906 0.00059 -3.14018 -3.13961 0.00068 0.00330 -3.13960 -0.00092 3.14078 3.13943 -0.00206 -3.12791 0.01458 0.01500 -3.12570 3.14038 -0.00136 -0.00003 3.14141 0.00049 -3.14107 -3.14121 0.00041 -0.00041 3.14152 3.14133 0.00007 0.00018 3.14144 -3.14144 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000048 0.007660 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953841e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 10 15 10 5 6 10 7 8 11 9 12 9 13 14 2.1535 1.411 0.9944 1.2517 1.4264 1.4271 1.4921 1.4153 1.4054 1.0924 1.4114 1.0934 1.4133 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 107.9542 118.2056 123.5299 118.2644 124.9711 114.9244 120.1044 121.6053 117.6709 120.7238 120.586 119.6142 119.7999 119.4866 120.0286 120.4848 120.012 119.3523 120.6357 120.5477 111.7319 127.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 0.0403 -179.9086 -179.8466 0.0147 0.2224 -179.9164 -0.0541 179.9614 179.8806 -0.1039 -179.0252 1.0303 1.0438 -178.9007 179.9023 -0.1219 0.0277 180.0035 0.0505 -179.9787 -179.9655 0.0053 -0.032 179.9899 179.9922 0.0141 -0.0068 179.971 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.97816999999992 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.268613 0.000000 3.391526 2.273043 0.000000 3.071765 2.341295 2.392466 0.000000 2.093943 3.447419 3.124370 1.394852 0.000000 4.377775 2.897875 3.418492 1.394940 2.415982 0.000000 3.010266 4.604811 4.445364 2.416074 1.394892 2.789831 0.000000 4.882942 4.209113 4.656813 2.416113 2.789823 1.394879 2.416172 0.000000 4.334776 4.911139 5.071760 2.789773 2.415936 2.415996 1.394877 1.394987 0.000000 3.341693 1.359663 1.233149 1.458317 2.504433 2.436526 3.771969 3.727212 4.246999 0.000000 5.237488 2.780536 3.587834 2.165829 3.407994 1.087216 3.876915 2.144111 3.394313 2.648518 0.000000 3.081877 5.526211 5.224650 3.410402 2.169686 3.876637 1.087039 3.391644 2.139893 4.669056 4.963587 0.000000 5.968869 4.919429 5.525985 3.400397 3.875865 2.154266 3.400260 1.086043 2.154084 4.590111 2.464951 4.284499 0.000000 5.161802 5.965270 6.141493 3.875856 3.400313 3.400056 2.154328 2.153932 1.086083 5.332960 4.288148 2.458693 2.480466 0.000000 4.770066 0.981099 2.389600 3.209250 4.263204 3.804877 5.498064 5.150749 5.865604 1.950613 3.563015 6.383928 5.830705 6.928154 0.000000 1.1717842 0.6692703 0.4495701 -9.92870 -9.92760 -9.92585 -9.92259 -1.04374 -0.95431 -0.81919 -0.72940 -0.71954 -0.64791 -0.62146 -0.57558 -0.54961 -0.49954 -0.44960 -0.44695 -0.42043 -0.41144 -0.39776 -0.38199 -0.36017 -0.35325 -0.33281 -0.31960 -0.28901 -0.27807 -0.25984 -0.24010 -0.23112 -0.22024 -0.07949 -0.06078 -0.05841 -0.03389 0.02790 0.04997 0.05150 0.05578 0.08447 0.10692 0.12333 0.13087 0.14676 0.15914 0.19061 0.20512 0.23139 0.24786 0.25400 0.26429 0.27426 0.28193 0.32864 0.33447 0.34199 0.35097 0.36182 0.37150 0.38176 0.39946 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0.02130 0.05849 -0.03702 0.06987 0.05207 0.02305 0.02763 -0.02575 -0.00710 -0.02565 -0.02341 0.04015 0.05287 0.06808 -0.02685 0.01103 -0.00330 -0.04981 0.00566 0.00432 -0.01450 -0.07615 -0.00877 0.05354 0.16191 0.98584 0.05152 -0.27971 -0.93455 0.27286 -0.14178 0.17566 -0.46100 -0.42247 0.55221 -0.00014 -0.06697 0.10403 0.04928 -0.33298 -0.72100 -0.57266 0.02065 0.01184 0.22319 -0.09828 -0.27053 0.01967 0.25352 0.25339 0.02916 -0.09614 0.16141 -0.17584 -0.46537 0.05057 0.31853 -0.05255 -0.23645 -0.01123 0.11378 -0.07117 0.08560 -0.05228 0.07234 0.19054 -0.01094 -0.54126 0.28134 -1.33066 -0.26594 -0.50565 -0.15843 -0.59606 -0.26790 -0.91308 -1.10030 -0.34968 0.86131 0.55972 0.16744 0.12858 -0.03068 0.03556 -0.00679 0.25948 -0.35361 -0.13616 -0.04709 0.04177 -0.00393 0.09657 0.04215 0.01631 -0.02398 -0.01299 -0.00729 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03554 0.96782 0.98681 0.79850 1.05851 0.68357 0.42191 0.83505 0.02626 0.01691 0.02748 1.13230 0.85943 0.95341 0.86746 1.08204 1.20881 1.18300 0.27546 0.43106 0.39472 1.13252 0.85916 0.97732 0.85337 1.21269 1.07444 1.09638 0.33319 0.35332 0.30922 1.17423 0.81392 0.76170 0.34397 0.90762 0.92701 0.82371 -0.06448 -0.35423 0.17603 1.17445 0.81386 0.73841 0.75443 0.90996 0.84366 0.81103 0.15842 0.04702 0.28951 1.17436 0.81401 0.75774 0.52715 0.93195 0.93698 0.75962 0.05330 0.15100 0.22664 1.17437 0.81406 0.75923 0.49061 0.91005 0.95247 0.76753 -0.04795 0.13204 0.21303 1.17437 0.81414 0.75716 0.50488 0.92863 0.94015 0.75817 0.01484 0.09345 0.23638 1.17440 0.81413 0.76056 0.50202 0.95099 0.91797 0.75120 0.15995 -0.04103 0.22970 1.17452 0.81382 0.80701 0.23308 0.93820 0.76032 0.79031 0.15216 0.17555 0.11205 0.51669 0.22307 0.51647 0.22489 0.51891 0.23781 0.51849 0.23617 0.47708 0.13521 -1.7841 1.9227 1.0869 2.8392 -61.5251 -65.5253 -77.7381 3.4975 5.4949 -1.9231 6.7378 2.7375 -9.4753 3.4975 5.4949 -1.9231 -31.3403 115.1884 -11.0511 -4.1515 53.5053 16.6404 -8.4967 39.3478 -4.5968 1.0671 -969.1093 -1207.2178 -168.7366 139.8996 56.3849 45.6058 13.8717 -8.8284 28.0184 -350.2089 -233.5417 -256.1217 15.8860 2.3276 31.4170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.932730 0.000000 3.153548 2.313646 0.000000 3.192702 2.403338 2.465453 0.000000 2.153467 3.755226 3.052365 1.426425 0.000000 4.500878 2.690925 3.695337 1.427110 2.448590 0.000000 3.034712 4.858060 4.460118 2.462337 1.415335 2.811027 0.000000 4.986177 4.093503 4.922482 2.472668 2.838461 1.405423 2.446397 0.000000 4.391288 4.995910 5.228966 2.849016 2.455205 2.434752 1.411382 1.413302 0.000000 3.523603 1.410952 1.251743 1.492068 2.571422 2.505908 3.854430 3.813640 4.339701 0.000000 5.355028 2.246152 3.914783 2.162876 3.428321 1.092429 3.903280 2.176559 3.431815 2.663639 0.000000 3.033541 5.852260 5.158873 3.450678 2.174418 3.904410 1.093387 3.435803 2.172864 4.741271 4.996664 0.000000 6.080206 4.694158 5.852179 3.460483 3.933038 2.170955 3.441260 1.094593 2.182925 4.676724 2.511329 4.343825 0.000000 5.195558 6.057989 6.309327 3.944235 3.441365 3.432707 2.169614 2.185124 1.095306 5.435002 4.347005 2.491667 2.526742 0.000000 5.359687 0.994446 2.357399 3.254398 4.508298 3.682652 5.713024 5.086525 5.953156 1.960802 3.204718 6.659571 5.679332 7.025509 0.000000 1.1836972 0.6218154 0.4076737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2415 NPrTT= 12300 LenC2= 2342 LenP2D= 8677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 8.75D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -430.892534977678 -430.846741886958 0.045793090721 -430.992939036853 -0.146197149895 -431.028090708113 -0.035151671260 -431.078814204939 -0.050723496826 -431.080529087879 -0.001714882940 -431.080808027264 -0.000278939385 -431.080870382455 -0.000062355191 -431.080873014488 -0.000002632033 -431.080873289740 -0.000000275252 -431.080873321826 -0.000000032087 -431.080873323543 -0.000000001717 -431.080873323646 -0.000000000103 -431.080873323659 -0.000000000013 -431.080873323657 0.000000000002 -431.080873324 15 4.217013059740e+02 -1.917395993223e+03 6.070517122624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20325802. IVT= 57541 IEndB= 57541 NGot= 2818572288 MDV= 2799192312 LenX= 2799192312 LenY= 2799179550 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.01923177e-01 7.56450956e-01 4.27628754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.009104848 -0.016205598 0.002232862 -0.004867674 0.018667587 0.023987038 0.020287784 -0.011707673 -0.020684983 -0.000140266 0.004132426 0.003645277 -0.003231664 -0.005986285 -0.002334799 -0.008123082 0.012575048 0.000312756 -0.009463522 -0.009538667 0.000922961 -0.005802282 0.010589629 -0.002236668 -0.009409723 0.001550791 0.000064673 0.003264065 -0.006232428 -0.004958072 0.005083548 0.002979296 0.000978288 0.000409299 -0.005165539 0.000651721 -0.003089356 0.005212352 -0.000590876 -0.005961059 -0.001463295 0.000238036 0.011939084 0.000592356 -0.002228214 0.023987038 0.008645818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -431.091898836213 -431.092084216792 -0.000185380580 -431.092085166605 -0.000000949813 -431.092085279678 -0.000000113072 -431.092085930835 -0.000000651157 -431.092085965451 -0.000000034616 -431.092085966024 -0.000000000574 -431.092085966383 -0.000000000359 -431.092085966393 -0.000000000010 -431.092085966391 0.000000000003 -431.092085966 10 4.210928903632e+02 -1.901134770055e+03 5.993802915821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20324589. IVT= 57541 IEndB= 57541 NGot= 2818572288 MDV= 2799192312 LenX= 2799192312 LenY= 2799179550 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= 6216 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 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 -18.814678 -18.772845 -10.046845 -9.975001 -9.952462 -9.935727 -9.933915 -9.932350 -9.929390 -1.021975 -0.941006 -0.808906 -0.721189 -0.712534 -0.641527 -0.610093 -0.571136 -0.536971 -0.490574 -0.448298 -0.429927 -0.416331 -0.407346 -0.406092 -0.382415 -0.349863 -0.349439 -0.338952 -0.315353 -0.283974 -0.271719 -0.255732 -0.254063 -0.222323 -0.215890 -0.102238 -0.072698 -0.062877 -0.011111 0.033119 0.046978 0.048694 0.051181 0.087677 0.104948 0.117841 0.123740 0.147872 0.153931 0.174745 0.190829 0.223429 0.239564 0.244875 0.259482 0.264023 0.280292 0.320362 0.328387 0.339140 0.346151 0.360150 0.371220 0.376637 0.379074 0.388348 0.414175 0.416108 0.420768 0.437589 0.462560 0.481352 0.481957 0.530261 0.571569 0.596355 0.615656 0.621254 0.650203 0.652099 0.670188 0.755694 0.761225 0.787719 0.794629 0.815480 0.868898 0.883016 0.900188 0.956419 0.980488 1.033895 1.069448 1.119001 1.144328 1.175859 1.214996 1.308652 1.447942 1.599201 1.725255 13.280823 22.236303 22.465767 22.538173 22.553611 22.634358 22.656914 22.750774 41.454355 41.544960 29.116308 29.116693 15.956885 15.957390 15.954570 15.955883 15.954992 15.954452 15.955521 2.502079 2.853215 1.495726 1.630300 1.448712 0.987806 1.519943 1.488360 1.662439 1.315490 1.495803 1.534237 1.786484 1.466920 1.753877 1.190208 1.116080 2.134045 1.432267 1.317659 2.030404 1.282508 1.703794 1.284971 0.814243 1.376181 1.784483 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-0.02081 0.00026 0.03185 0.01143 0.00046 0.04363 -0.00577 0.06393 -0.01663 -0.04955 0.00124 0.00615 -0.11601 0.04618 -0.01029 -0.12920 0.01663 -0.17026 0.06911 0.25290 0.06594 0.00484 -0.11231 0.05523 -0.05128 0.24269 0.02370 -0.05283 0.52783 0.77132 0.05937 0.12915 -0.04551 0.01621 -0.65458 0.00675 0.18360 -0.12149 -0.30559 -0.18278 0.39179 0.16716 0.59542 0.40932 -0.01252 -0.00254 -0.00417 -0.00079 -0.00732 0.00325 -0.01159 0.00088 -0.02846 0.01317 0.00051 -0.00003 -0.00139 0.00037 0.00126 0.00040 0.00043 0.00097 0.00047 0.01037 0.00597 -0.00908 -0.01403 0.00425 0.01716 -0.04824 -0.03253 -0.06630 0.06420 0.03218 0.03143 0.03974 -0.00625 -0.03733 0.02314 0.00456 0.08772 -0.01065 -0.02391 0.00011 0.00024 0.01389 -0.00046 0.00013 0.01475 0.00093 -0.02735 0.00266 -0.00456 1.13491 -0.67626 0.00926 -0.24689 -0.01016 0.18572 -0.26266 -0.43628 0.59746 -0.03138 -0.44336 -0.15532 0.11190 0.23855 -0.45491 -0.00634 -0.66114 0.00298 0.57913 -0.00191 0.18796 0.06372 -0.00488 0.19926 0.00349 0.04866 0.05544 -0.22973 0.00652 -0.10361 -0.51118 0.43678 0.00305 -0.06029 0.20355 -0.00865 0.10697 -0.11230 0.06867 0.00657 0.07425 -0.02987 0.15858 -0.79701 0.03534 -0.15439 -1.34583 -1.09686 0.05700 -0.32757 -0.43878 0.63044 0.47710 0.96409 0.27876 0.35124 -0.29306 -0.02320 0.22189 0.13770 -0.19431 -0.28007 -0.09895 -0.02954 0.06451 0.00735 0.06854 -0.02801 0.02725 -0.01325 -0.01290 -0.00143 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03704 0.96145 1.02685 0.74612 1.04982 0.73866 0.37799 0.83966 0.02886 0.01416 0.02925 1.13236 0.85939 0.95206 0.89270 1.07168 1.10257 1.27095 0.30211 0.34240 0.52225 1.13256 0.85910 0.97848 0.86197 1.17896 1.17430 1.01502 0.32001 0.33012 0.37516 1.17433 0.81398 0.75358 0.45257 0.88520 0.91100 0.81599 -0.03936 -0.30374 0.21639 1.17456 0.81387 0.74202 0.74704 0.90157 0.82396 0.78194 0.13461 0.05735 0.27517 1.17442 0.81400 0.75832 0.56231 0.93062 0.93972 0.72987 0.00489 0.16701 0.21974 1.17441 0.81409 0.75982 0.50152 0.89852 0.94756 0.76240 -0.05733 0.12683 0.22072 1.17440 0.81416 0.75523 0.52694 0.92249 0.93385 0.75508 0.01639 0.08029 0.24155 1.17445 0.81414 0.76212 0.51967 0.94610 0.91230 0.73521 0.15340 -0.03772 0.23327 1.17463 0.81386 0.80491 0.23821 0.92260 0.78708 0.73129 0.13503 0.09382 0.17810 0.51014 0.19928 0.51288 0.22955 0.51433 0.24575 0.51409 0.24459 0.47153 0.13954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C C C H H H H H 0.150144 -0.448460 -0.225682 0.320046 -0.452093 -0.300900 -0.148543 -0.220365 -0.212937 0.120470 0.290586 0.257562 0.239926 0.241316 0.388931 0.00000 -8.95499164e-01 8.63774477e-01 -2.87331089e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2761 2.1955 -0.0073 3.1624 -63.1614 -67.5159 -75.0581 5.4271 0.7004 0.5153 5.4170 1.0626 -6.4796 5.4271 0.7004 0.5153 -33.5956 122.8505 -6.9952 -4.4782 69.1445 -1.8622 -0.8879 45.0489 -2.5171 1.0787 -1012.1612 -1394.1438 -99.8336 159.8852 -10.0267 24.9401 -11.4493 -22.7809 -15.1098 -390.5772 -221.9587 -282.5092 2.6912 -5.6007 24.0529 0 -431.092086 4.464E-9 7.681E-5 4.0274402,0.7900066,-4.8174468,4.034905,0.5207603,0.3831473 C01 [X(C7H5I1O2)] -0.8954992 0.8637745 -0.0028733 @ 0.000031642 -0.000001177 0.000002808 0.000074855 -0.000014413 -0.000000050 -0.000233643 0.000220367 0.000011678 0.000030981 -0.000149582 0.000010021 -0.000117860 0.000090793 0.000030436 0.000048168 0.000065124 -0.000010070 0.000061288 -0.000015509 -0.000030222 -0.000017658 -0.000083348 0.000021273 0.000016529 0.000071694 0.000001194 0.000181363 -0.000206559 -0.000026264 -0.000027841 -0.000016476 0.000001302 0.000000112 0.000024882 0.000006095 0.000007792 -0.000008745 -0.000008575 0.000017558 0.000009188 -0.000007121 -0.000073287 0.000013762 -0.000002505 242.97816999999992 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000006941 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.97816999999992 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-529.inp" -scrdir="/scratch/" chk=000006941-Freq.chk nprocshared=8 mem=21GB #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 000006941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 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 (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| 0.000358 0.000105 0.037017 0.007704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.152330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.5695249352 111 255 111 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.932730 0.000000 3.153548 2.313645 0.000000 3.192701 2.403338 2.465453 0.000000 2.153467 3.755226 3.052365 1.426425 0.000000 4.500878 2.690924 3.695336 1.427110 2.448590 0.000000 3.034712 4.858059 4.460118 2.462337 1.415335 2.811027 0.000000 4.986177 4.093502 4.922481 2.472668 2.838461 1.405423 2.446397 0.000000 4.391288 4.995910 5.228965 2.849016 2.455206 2.434752 1.411383 1.413302 0.000000 3.523603 1.410951 1.251743 1.492068 2.571422 2.505908 3.854430 3.813640 4.339702 0.000000 5.355028 2.246152 3.914782 2.162876 3.428321 1.092429 3.903280 2.176558 3.431815 2.663639 0.000000 3.033541 5.852260 5.158873 3.450677 2.174418 3.904409 1.093386 3.435803 2.172864 4.741271 4.996663 0.000000 6.080206 4.694158 5.852179 3.460484 3.933039 2.170955 3.441260 1.094593 2.182925 4.676724 2.511329 4.343825 0.000000 5.195558 6.057989 6.309327 3.944235 3.441365 3.432707 2.169614 2.185124 1.095306 5.435003 4.347005 2.491667 2.526742 0.000000 5.359687 0.994447 2.357399 3.254398 4.508298 3.682652 5.713024 5.086526 5.953157 1.960802 3.204719 6.659571 5.679333 7.025509 0.000000 C7H5IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15IOO1C3C3C3C3C3C3C3HHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 1.1836974 0.6218154 0.4076737 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= 2415 NPrTT= 12300 LenC2= 2342 LenP2D= 8677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 8.75D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -430.914658820121 -430.851238910057 0.063419910064 -431.008913876378 -0.157674966321 -430.994268834261 0.014645042117 -431.070635410530 -0.076366576269 -431.091335254027 -0.020699843497 -431.091886611208 -0.000551357181 -431.092050233332 -0.000163622124 -431.092060415482 -0.000010182151 -431.092061468590 -0.000001053108 -431.092061548021 -0.000000079431 -431.092061559759 -0.000000011738 -431.092061560456 -0.000000000697 -431.092061560488 -0.000000000032 -431.092061560485 0.000000000003 -431.092061560 15 4.210927545292e+02 -1.901134200426e+03 5.993798594014e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20324325. IVT= 57277 IEndB= 57277 NGot= 2818572288 MDV= 2799192576 LenX= 2799192576 LenY= 2799179814 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572023 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20314508. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 5.54D-15 2.08D-09 XBig12= 3.59D+02 1.03D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.54D-15 2.08D-09 XBig12= 1.29D+02 2.88D+00. 45 vectors produced by pass 2 Test12= 5.54D-15 2.08D-09 XBig12= 1.06D+00 2.23D-01. 45 vectors produced by pass 3 Test12= 5.54D-15 2.08D-09 XBig12= 9.01D-04 5.91D-03. 39 vectors produced by pass 4 Test12= 5.54D-15 2.08D-09 XBig12= 2.24D-07 7.81D-05. 10 vectors produced by pass 5 Test12= 5.54D-15 2.08D-09 XBig12= 2.06D-11 6.32D-07. 1 vectors produced by pass 6 Test12= 5.54D-15 2.08D-09 XBig12= 1.13D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.590 -11.663 121.278 -0.070 0.018 35.400 310.741 -34.625 236.474 -0.562 0.206 49.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.100S 2017-04-14T09:56:37.000+02:00 -18.81469 -18.77286 -10.04685 -9.97502 -9.95247 -9.93573 -9.93392 -9.93236 -9.92939 -1.02198 -0.94101 -0.80891 -0.72120 -0.71254 -0.64154 -0.61010 -0.57114 -0.53698 -0.49057 -0.44830 -0.42993 -0.41634 -0.40735 -0.40610 -0.38242 -0.34987 -0.34945 -0.33896 -0.31537 -0.28398 -0.27173 -0.25574 -0.25407 -0.22233 -0.21588 -0.10224 -0.07271 -0.06288 -0.01112 0.03310 0.04697 0.04872 0.05118 0.08768 0.10495 0.11784 0.12373 0.14787 0.15393 0.17474 0.19081 0.22342 0.23954 0.24487 0.25945 0.26401 0.28027 0.32035 0.32837 0.33912 0.34615 0.36015 0.37122 0.37662 0.37907 0.38838 0.41418 0.41609 0.42077 0.43758 0.46253 0.48137 0.48195 0.53025 0.57158 0.59636 0.61567 0.62125 0.65019 0.65209 0.67020 0.75569 0.76123 0.78772 0.79463 0.81546 0.86889 0.88300 0.90019 0.95642 0.98047 1.03391 1.06943 1.11899 1.14427 1.17583 1.21498 1.30865 1.44795 1.59918 1.72523 13.28078 22.23629 22.46576 22.53817 22.55360 22.63435 22.65690 22.75077 41.45435 41.54495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C C C H H H H H 0.150213 -0.448434 -0.225646 0.320137 -0.452266 -0.300921 -0.148589 -0.220326 -0.212940 0.120404 0.290617 0.257565 0.239920 0.241324 0.388942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I O O C C C C C C C 0.150213 -0.059492 -0.225646 0.320137 -0.452266 -0.010304 0.108976 0.019593 0.028384 0.120404 0.00000 1.03656344e+00 -6.88473099e-01 -7.90342493e-03 1.48589617e+02 -1.16633376e+01 1.21278222e+02 -6.99740426e-02 1.79185521e-02 3.54002836e+01 -12.8781 -5.8988 -2.5740 -0.0005 -0.0004 -0.0002 27.7866 105.3903 145.0631 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 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 27.6512 105.3868 145.0557 191.9864 236.5797 264.5167 392.3786 420.6403 475.9544 491.3738 587.9866 597.1538 635.5178 679.7305 741.6624 750.1889 787.0801 888.3841 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