Gaussian 09 GINC-KIMIK2024 CBGUSER 000267373 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000267373.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 5 9 9 4 5 6 7 8 13 14 9 15 10 16 11 17 12 18 12 19 20 1.4597 1.416 1.1969 1.4602 1.5209 1.3488 1.4075 1.408 1.1033 1.1032 1.4838 1.0772 1.3968 1.0905 1.3958 1.0889 1.3978 1.0899 1.3993 1.0899 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 1 1 1 3 3 13 3 3 9 4 4 10 4 4 11 1 1 2 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 5 6 6 7 8 8 3 13 14 13 14 14 9 15 15 10 16 16 11 17 17 2 6 6 12 18 18 12 19 19 11 20 20 108.9408 122.1186 129.2587 108.6226 120.0147 120.9142 119.0712 105.1522 105.935 105.9351 113.8756 113.8755 111.2116 109.9196 129.8011 120.2793 120.3721 120.0559 119.5721 120.2921 120.5561 119.1518 118.5702 107.3647 134.0651 120.1705 119.8054 120.0241 120.2534 119.85 119.8966 119.8408 120.1184 120.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 9 9 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 13 14 2 6 7 8 7 8 1 13 14 1 13 14 9 15 9 15 10 16 10 16 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 0.0018 -120.8892 120.8926 -179.9935 -0.0041 179.9851 -0.015 -0.016 179.9839 -179.9994 -64.4736 64.4748 0.0015 115.5272 -115.5244 179.9969 -0.0014 -0.004 179.9976 -179.9996 -0.0001 0.0004 180.0 179.9996 -0.0007 -0.0004 179.9992 0.0052 179.9922 -179.9963 -0.0092 0.0001 179.9999 -179.9995 0.0004 -0.0001 -179.9998 -179.9998 0.0005 -0.0006 179.9998 179.9996 0.0 0.0006 -179.9998 -179.9996 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3676 LenP2D= 13155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.83D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00802 0.01119 0.01293 0.01374 0.01529 0.01775 0.02004 0.02053 0.02066 0.02087 0.02100 0.02108 0.02116 0.02124 0.02126 0.05861 0.07290 0.11202 0.11436 0.15851 0.16000 0.16000 0.16000 0.16002 0.16019 0.21985 0.22001 0.23382 0.23447 0.24589 0.24979 0.25058 0.26757 0.29343 0.32761 0.33325 0.33326 0.34782 0.34822 0.34837 0.34873 0.35004 0.36379 0.36816 0.37168 0.41262 0.41543 0.41699 0.44806 0.45708 0.45897 0.46946 0.55564 0.89717 RFO step: Lambda=-4.14238818D-05 EMin= 8.01919651D-03 1 2 3 0.00176017 0.00000105 0.00000000 0.00000093 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.78626 2.72829 2.34365 2.78112 2.88472 2.58640 2.69347 2.69231 2.08924 2.08924 2.80572 2.06013 2.66143 2.07019 2.66584 2.07175 2.67769 2.07016 2.67289 2.07014 2.07029 1.88796 2.14021 2.26144 1.88153 2.11526 2.10096 2.06697 1.85157 1.88522 1.88521 1.96491 1.96491 1.90795 1.93378 2.24214 2.10726 2.10702 2.09080 2.08536 2.10877 2.09569 2.07872 2.12792 1.86993 2.28534 2.09877 2.09055 2.09386 2.09641 2.09220 2.09458 2.08843 2.09773 2.09703 0.00012 -2.11056 2.11079 -3.14130 -0.00020 3.14145 -0.00014 -0.00022 3.14137 3.14155 -1.08321 1.08314 0.00002 2.05844 -2.05839 3.14151 -0.00003 -0.00015 3.14149 3.14159 -0.00002 -0.00001 3.14157 -3.14159 0.00000 0.00001 3.14159 0.00023 3.14126 -3.14141 -0.00037 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00028 -0.00023 0.00237 -0.00083 -0.00097 0.00110 -0.00040 -0.00046 0.00013 0.00013 -0.00220 -0.00065 -0.00062 -0.00014 -0.00051 -0.00017 -0.00056 -0.00013 -0.00057 -0.00015 -0.00016 0.00057 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00006 -0.00064 0.00036 0.00036 0.00003 0.00004 -0.00012 0.00039 -0.00023 -0.00017 0.00000 -0.00001 0.00002 0.00000 -0.00006 0.00006 -0.00011 -0.00027 0.00038 0.00005 0.00003 -0.00009 0.00001 -0.00003 0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00012 -0.00013 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00009 0.00022 -0.00012 0.00009 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00020 0.00005 -0.00005 0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00037 0.00012 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00021 -0.00013 -0.00013 0.00005 0.00005 -0.00005 -0.00016 -0.00004 0.00021 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00017 0.00036 -0.00019 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00011 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00023 0.00321 -0.00261 -0.00277 0.00209 -0.00085 -0.00089 0.00045 0.00045 -0.00735 -0.00158 -0.00147 -0.00029 -0.00112 -0.00040 -0.00109 -0.00034 -0.00123 -0.00039 -0.00042 0.00096 0.00038 -0.00028 -0.00010 0.00025 -0.00002 -0.00023 -0.00171 0.00212 0.00212 -0.00050 -0.00046 -0.00130 0.00125 -0.00125 0.00000 -0.00002 -0.00018 0.00020 0.00011 -0.00042 0.00031 -0.00061 -0.00041 0.00102 0.00025 0.00026 -0.00050 0.00001 -0.00022 0.00021 -0.00013 -0.00044 0.00057 -0.00051 -0.00010 -0.00087 -0.00115 0.00083 -0.00013 -0.00011 0.00017 0.00019 0.00021 0.00144 -0.00105 -0.00004 0.00120 -0.00129 0.00029 0.00007 0.00056 0.00034 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00088 0.00134 -0.00069 0.00154 0.00001 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 0.00000 0.00040 -0.00014 0.00343 -0.00272 -0.00268 0.00206 -0.00087 -0.00088 0.00047 0.00046 -0.00755 -0.00153 -0.00152 -0.00026 -0.00115 -0.00037 -0.00107 -0.00033 -0.00124 -0.00039 -0.00041 0.00060 0.00050 -0.00036 -0.00014 0.00025 -0.00002 -0.00022 -0.00150 0.00199 0.00199 -0.00045 -0.00042 -0.00136 0.00109 -0.00130 0.00021 -0.00003 -0.00021 0.00023 0.00011 -0.00041 0.00030 -0.00078 -0.00005 0.00083 0.00026 0.00025 -0.00051 0.00000 -0.00023 0.00023 -0.00013 -0.00045 0.00058 -0.00050 -0.00020 -0.00076 -0.00114 0.00082 -0.00013 -0.00011 0.00017 0.00019 0.00021 0.00144 -0.00105 -0.00004 0.00120 -0.00129 0.00029 0.00007 0.00055 0.00034 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00088 0.00133 -0.00068 0.00153 0.00001 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 0.00000 2.78666 2.72815 2.34708 2.77840 2.88205 2.58846 2.69260 2.69143 2.08971 2.08971 2.79817 2.05860 2.65991 2.06993 2.66469 2.07137 2.67662 2.06983 2.67165 2.06975 2.06988 1.88856 2.14071 2.26109 1.88139 2.11550 2.10094 2.06674 1.85007 1.88721 1.88720 1.96446 1.96450 1.90660 1.93487 2.24085 2.10747 2.10700 2.09059 2.08559 2.10889 2.09528 2.07902 2.12713 1.86988 2.28617 2.09903 2.09080 2.09335 2.09641 2.09197 2.09481 2.08830 2.09727 2.09761 -0.00038 -2.11075 2.11003 3.14074 0.00062 3.14132 -0.00025 -0.00005 3.14156 -3.14143 -1.08177 1.08209 -0.00002 2.05964 -2.05968 -3.14138 0.00004 0.00041 -3.14136 -3.14159 -0.00001 -0.00002 3.14156 3.14159 -0.00001 0.00001 -3.14159 -0.00065 -3.14059 3.14110 0.00115 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002369 0.000411 0.005909 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081104e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 5 9 9 4 5 6 7 8 13 14 9 15 10 16 11 17 12 18 12 19 20 1.4744 1.4437 1.2402 1.4717 1.5265 1.3687 1.4253 1.4247 1.1056 1.1056 1.4847 1.0902 1.4084 1.0955 1.4107 1.0963 1.417 1.0955 1.4144 1.0955 1.0955 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0024|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0022|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 4 4 5 3 3 7 1 1 1 3 3 13 3 3 9 4 4 10 4 4 11 1 1 2 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 5 6 6 7 8 8 3 13 14 13 14 14 9 15 15 10 16 16 11 17 17 2 6 6 12 18 18 12 19 19 11 20 20 108.1723 122.625 129.5712 107.8038 121.1954 120.3761 118.4285 106.0871 108.015 108.0145 112.5812 112.5813 109.3176 110.7976 128.4653 120.7371 120.7235 119.7942 119.4823 120.8238 120.0742 119.102 121.9206 107.1392 130.9402 120.2506 119.7798 119.9696 120.1154 119.8743 120.0103 119.6582 120.1908 120.151 -DE/DX = 0.0006|-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 = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001 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 9 9 9 5 5 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 9 9 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 13 14 2 6 7 8 7 8 1 13 14 1 13 14 9 15 9 15 10 16 10 16 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 0.0068 -120.9259 120.9393 180.0167 -0.0117 179.9919 -0.0081 -0.0126 179.9875 -180.0025 -62.0636 62.0593 0.0011 117.94 -117.9371 -180.0046 -0.002 -0.0085 -180.0059 -180.0004 -0.0011 -0.0004 179.9989 180.0004 -0.0002 0.0004 -180.0002 0.0129 -180.0191 180.0105 -0.0215 0.0001 -180.0001 -179.9992 0.0006 -0.0001 179.9997 -179.9995 0.0003 0.0002 179.9999 -179.9996 0.0002 -0.0002 180.0001 180.0 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.249153 0.000000 2.367412 3.497707 0.000000 3.765045 4.906419 1.460163 0.000000 1.459746 3.460724 1.520908 2.608964 0.000000 2.336836 2.470784 1.348767 2.538472 2.332909 0.000000 4.839348 5.489701 2.483832 1.407546 3.888785 3.022817 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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 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 20 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13244 0.85922 0.95927 0.87800 1.06195 1.07256 1.27797 0.26002 0.24509 0.46644 1.13245 0.85921 0.97762 0.82046 1.11926 1.26992 1.02238 0.21671 0.39981 0.35416 1.17441 0.81381 0.76583 0.37330 0.93669 0.91144 0.73979 -0.10779 -0.10403 0.20268 1.17431 0.81384 0.75536 0.43112 0.90664 0.93381 0.78851 -0.10099 -0.28119 0.21114 1.17433 0.81411 0.74371 0.66395 0.71338 0.92990 0.97955 0.07097 0.10873 0.22775 1.17428 0.81404 0.74542 0.59233 0.89348 0.96358 0.79549 0.07926 0.20397 0.24701 1.17435 0.81398 0.75370 0.54348 0.93699 0.93605 0.75311 0.07493 0.14085 0.23021 1.17435 0.81397 0.75206 0.56081 0.93445 0.93709 0.75808 0.06152 0.14605 0.24557 1.17456 0.81391 0.80438 0.23169 0.93060 0.79600 0.75896 0.09776 0.08947 0.15207 1.17438 0.81409 0.75571 0.52081 0.92697 0.94392 0.75140 0.00699 0.10514 0.23751 1.17438 0.81410 0.75553 0.51978 0.93005 0.94035 0.75272 0.02593 0.08903 0.23649 1.17440 0.81412 0.75840 0.52027 0.95021 0.91963 0.74553 0.15104 -0.03305 0.23270 0.50915 0.24451 0.50915 0.24452 0.51515 0.20964 0.51919 0.24709 0.52042 0.23741 0.51773 0.24445 0.51789 0.24585 0.51764 0.24181 -6.7422 -0.6590 0.0005 6.7744 -88.2099 -60.4216 -71.4719 -1.6799 0.0015 -0.0002 -14.8421 12.9462 1.8959 -1.6799 0.0015 -0.0002 -155.8410 3.8172 0.0023 -13.7810 -5.9123 0.0090 15.1295 -1.8713 -0.0008 0.0020 -2903.9456 -466.6866 -81.0018 -41.7668 0.0610 7.1621 0.0219 0.0340 0.0209 -517.7249 -467.5826 -103.3129 0.0224 0.0096 1.7703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348616 0.000000 2.398247 3.557978 0.000000 3.807925 4.968031 1.471707 0.000000 1.474426 3.545435 1.526531 2.630339 0.000000 2.356310 2.481067 1.368663 2.570115 2.341192 0.000000 4.911070 5.558548 2.523977 1.425322 3.933632 3.086225 0.000000 4.443456 6.050866 2.513220 1.424711 3.015689 3.821732 2.448427 0.000000 1.443747 1.240206 2.349616 3.793495 2.363497 1.484722 4.533281 4.820955 0.000000 6.211093 6.966845 3.814493 2.462959 5.093296 4.492766 1.408368 2.823417 5.929516 0.000000 5.851227 7.368092 3.810276 2.465679 4.426053 5.028986 2.826409 1.410703 6.154848 2.447835 0.000000 6.612520 7.767767 4.322083 2.850406 5.297895 5.304451 2.449905 2.448059 6.626812 1.416973 1.414431 0.000000 2.098691 4.211160 2.201983 2.987515 1.105579 3.098629 4.327071 3.055796 3.099515 5.356086 4.396506 5.390321 0.000000 2.098685 4.211105 2.201985 2.987488 1.105580 3.098611 4.327126 3.055638 3.099604 5.356112 4.396374 5.390270 1.803691 0.000000 3.384500 2.854580 2.217653 2.997513 3.411776 1.090173 2.995014 4.391052 2.246645 4.361021 5.417781 5.410728 4.122470 4.122415 0.000000 4.958788 5.120844 2.749274 2.187093 4.272057 2.786554 1.095499 3.444892 4.267623 2.168474 3.921876 3.438767 4.781653 4.781775 2.325257 0.000000 4.104877 6.038366 2.737187 2.190243 2.632106 4.105008 3.447620 1.096321 4.801618 3.919663 2.167120 3.435139 2.487161 2.486865 4.879082 4.360216 0.000000 7.082707 7.578686 4.693600 3.452711 6.063241 5.160441 2.171668 3.918897 6.637797 1.095481 3.441182 2.181452 6.362497 6.362559 4.816205 2.491617 5.015142 0.000000 6.514329 8.223930 4.686468 3.455454 5.046506 5.973881 3.921878 2.174775 6.991427 3.441852 1.095470 2.179592 4.883161 4.882977 6.445217 5.017346 2.489581 4.348322 0.000000 7.699496 8.852362 5.417631 3.945955 6.365611 6.382359 3.442302 3.441055 7.719095 2.183885 2.181167 1.095550 6.412344 6.412290 6.433891 4.341854 4.337933 2.515143 2.512610 0.000000 2.9161017 0.4828371 0.4153639 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3666 LenP2D= 13110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.46D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.413837955323 -535.369264288634 0.044573666688 -535.536942774655 -0.167678486021 -535.543404382086 -0.006461607431 -535.602228402585 -0.058824020499 -535.609067923593 -0.006839521009 -535.609459048832 -0.000391125239 -535.609507504261 -0.000048455429 -535.609515485637 -0.000007981376 -535.609512690234 0.000002795402 -535.609512618844 0.000000071390 -535.609512832897 -0.000000214053 -535.609512864911 -0.000000032014 -535.609512870985 -0.000000006074 -535.609512871688 -0.000000000703 -535.609512871751 -0.000000000063 -535.609512871754 -0.000000000003 -535.609512872 17 5.336195639451e+02 -2.494600453455e+03 8.025145138739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65260506e+00 -2.59263017e-01 1.82023599e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000789438 -0.014362571 0.000009135 0.064183114 0.042208162 -0.000007815 -0.012871872 -0.015120604 0.000001304 0.009406089 0.001267666 -0.000002132 0.004110256 -0.002318332 0.000006179 0.017972179 0.005695901 0.000009089 -0.000785895 0.008250999 -0.000000757 0.002190231 -0.006599498 0.000001329 -0.048650036 -0.023175795 -0.000013791 -0.000189636 0.011919489 -0.000000036 -0.005782897 -0.009417714 0.000000716 -0.012079442 -0.001584349 -0.000000639 -0.006112170 -0.001797297 -0.000769723 -0.006110968 -0.001797960 0.000767884 -0.002654648 0.007903295 -0.000001911 0.001563014 0.002425855 0.000000885 0.002655753 -0.003865068 -0.000000039 -0.001691418 0.003269256 0.000000277 -0.002087441 -0.003100224 -0.000000185 -0.003853651 0.000198790 0.000000228 0.064183114 0.013309309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.616684101623 -535.616728961462 -0.000044859839 -535.616481197817 0.000247763645 -535.616800057010 -0.000318859193 -535.616814818817 -0.000014761807 -535.616817720911 -0.000002902094 -535.616817618777 0.000000102134 -535.616817842502 -0.000000223725 -535.616817881064 -0.000000038562 -535.616817901337 -0.000000020274 -535.616817903011 -0.000000001674 -535.616817903059 -0.000000000048 -535.616817903077 -0.000000000018 -535.616817903082 -0.000000000005 -535.616817903 14 5.330041539969e+02 -2.479008348495e+03 7.950815608146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802734 -18.757037 -10.025767 -9.976818 -9.957842 -9.948663 -9.934939 -9.933171 -9.932950 -9.932280 -9.931932 -9.931541 -1.001160 -0.940144 -0.809161 -0.763326 -0.703705 -0.698649 -0.669703 -0.591018 -0.573555 -0.531782 -0.516354 -0.491650 -0.453006 -0.449229 -0.439020 -0.425897 -0.400460 -0.399599 -0.373931 -0.364879 -0.363324 -0.357342 -0.336595 -0.324918 -0.311848 -0.293773 -0.253429 -0.248957 -0.231752 -0.227011 -0.111537 -0.063138 -0.035059 0.019986 0.035583 0.066892 0.083881 0.087171 0.104989 0.111181 0.116656 0.125254 0.145397 0.149241 0.159314 0.174340 0.178237 0.192514 0.208738 0.218639 0.237825 0.238418 0.252655 0.256861 0.258874 0.279649 0.288884 0.315354 0.316897 0.319081 0.334478 0.339704 0.352713 0.353866 0.361432 0.367798 0.376204 0.393440 0.393474 0.399598 0.420866 0.425353 0.430617 0.451916 0.462027 0.482873 0.483348 0.500406 0.508336 0.561137 0.592945 0.599913 0.636901 0.645471 0.690749 0.695103 0.750803 0.765360 0.785281 0.793829 0.797677 0.845825 0.876629 0.880919 0.903915 0.921174 0.939079 0.968402 0.982287 1.026780 1.068798 1.079051 1.117964 1.150696 1.178149 1.220442 1.246693 1.312786 1.356425 1.464884 1.641611 1.730184 22.254503 22.434048 22.474064 22.527890 22.553040 22.575269 22.638484 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5PY 5PZ 6PX 6PY 6PZ 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 20 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13249 0.85919 0.96146 0.89018 1.04977 1.06308 1.27612 0.26040 0.26100 0.46588 1.13254 0.85913 0.98107 0.84550 1.11254 1.24069 1.01967 0.24555 0.40001 0.36767 1.17444 0.81384 0.76416 0.39697 0.92871 0.90611 0.73478 -0.11199 -0.09789 0.21298 1.17435 0.81387 0.75310 0.46070 0.89733 0.92516 0.78513 -0.10512 -0.27942 0.21290 1.17435 0.81412 0.74190 0.67290 0.70704 0.92886 0.97756 0.06986 0.11113 0.21898 1.17432 0.81406 0.74642 0.59477 0.88704 0.95535 0.78964 0.06792 0.20135 0.24868 1.17439 0.81401 0.75349 0.55597 0.92975 0.92948 0.74919 0.07524 0.13695 0.23366 1.17438 0.81400 0.75143 0.57663 0.92658 0.92967 0.75371 0.06062 0.13970 0.25114 1.17465 0.81394 0.80391 0.25776 0.91614 0.78085 0.74485 0.08676 0.08827 0.16259 1.17442 0.81412 0.75578 0.53083 0.91896 0.93731 0.74806 0.00550 0.10268 0.24120 1.17441 0.81412 0.75542 0.53118 0.92186 0.93446 0.74925 0.02690 0.08699 0.23961 1.17444 0.81415 0.75836 0.53400 0.94443 0.91061 0.73986 0.14681 -0.02845 0.23665 0.50790 0.24692 0.50790 0.24693 0.50958 0.22017 0.51648 0.25199 0.51741 0.24695 0.51489 0.25018 0.51503 0.25130 0.51476 0.24771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.219560 -0.204374 0.277881 0.361998 -0.416682 -0.479557 -0.352124 -0.377850 0.170270 -0.228840 -0.234209 -0.230863 0.245179 0.245174 0.270254 0.231529 0.235638 0.234931 0.233675 0.237531 0.00000 -2.75309423e+00 -3.07949078e-01 2.95071696e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9977 -0.7827 0.0007 7.0413 -88.8364 -60.6107 -72.0279 -2.0948 0.0029 -0.0004 -15.0114 13.2143 1.7971 -2.0948 0.0029 -0.0004 -165.3396 3.3184 0.0009 -16.5144 -7.6763 0.0130 14.3050 -1.9708 -0.0007 0.0030 -2982.1636 -478.7603 -82.0818 -53.2321 0.0865 4.0882 0.0213 0.0368 0.0230 -534.3682 -481.6156 -106.1644 0.0210 0.0117 1.1589 0 -535.6168179 3.259E-9 7.522E-4 -11.1606129,9.824496,1.3361169,-1.5574688,0.0021714,-0.0002785 C01 [X(C10H8O2)] -2.7530942 -0.3079491 0.0002951 @ -0.000104148 0.000891543 0.000015642 0.002214266 0.000867060 0.000023728 -0.001154074 -0.001339142 -0.000006139 0.000477712 -0.000068338 -0.000002383 -0.000259741 0.000338022 0.000007466 0.002750196 0.000017671 0.000023351 -0.000415524 -0.000201838 0.000000021 -0.000282444 0.000218685 0.000000271 -0.003836886 0.000109379 -0.000064977 0.000332873 -0.000384584 -0.000000196 0.000181980 0.000419770 0.000000158 0.000347932 -0.000099812 0.000000131 -0.000255259 -0.000113557 0.000022568 -0.000253416 -0.000110696 -0.000022569 0.000065322 -0.000645451 0.000002594 -0.000059764 -0.000122953 0.000000231 -0.000024655 0.000182136 0.000000054 0.000008347 -0.000140364 0.000000007 0.000100777 0.000116385 0.000000050 0.000166506 0.000066085 -0.000000007 152.1058 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267373 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13049.inp" -scrdir="/scratch/" chk=000267373-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 000267373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.003833 0.000751 0.005981 0.002411 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.410273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.3058345626 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348615 0.000000 2.398247 3.557977 0.000000 3.807925 4.968030 1.471707 0.000000 1.474427 3.545435 1.526531 2.630339 0.000000 2.356310 2.481067 1.368663 2.570115 2.341192 0.000000 4.911071 5.558547 2.523978 1.425323 3.933633 3.086225 0.000000 4.443456 6.050865 2.513220 1.424710 3.015689 3.821731 2.448427 0.000000 1.443747 1.240206 2.349616 3.793494 2.363497 1.484722 4.533281 4.820954 0.000000 6.211093 6.966845 3.814493 2.462959 5.093296 4.492766 1.408368 2.823416 5.929515 0.000000 5.851227 7.368091 3.810276 2.465678 4.426053 5.028985 2.826408 1.410703 6.154848 2.447835 0.000000 6.612520 7.767766 4.322084 2.850406 5.297895 5.304451 2.449904 2.448060 6.626811 1.416973 1.414431 0.000000 2.098691 4.211159 2.201983 2.987515 1.105579 3.098628 4.327071 3.055796 3.099515 5.356086 4.396506 5.390321 0.000000 2.098685 4.211105 2.201984 2.987488 1.105580 3.098611 4.327126 3.055638 3.099604 5.356112 4.396374 5.390270 1.803691 0.000000 3.384501 2.854579 2.217653 2.997513 3.411776 1.090174 2.995014 4.391052 2.246645 4.361021 5.417781 5.410728 4.122470 4.122415 0.000000 4.958788 5.120844 2.749274 2.187094 4.272057 2.786554 1.095499 3.444891 4.267624 2.168474 3.921876 3.438766 4.781653 4.781775 2.325258 0.000000 4.104877 6.038366 2.737187 2.190242 2.632106 4.105008 3.447621 1.096321 4.801618 3.919662 2.167120 3.435138 2.487162 2.486865 4.879082 4.360216 0.000000 7.082708 7.578686 4.693600 3.452711 6.063241 5.160441 2.171668 3.918897 6.637797 1.095481 3.441182 2.181452 6.362497 6.362558 4.816205 2.491616 5.015141 0.000000 6.514330 8.223930 4.686469 3.455454 5.046506 5.973881 3.921878 2.174776 6.991428 3.441853 1.095471 2.179592 4.883161 4.882977 6.445218 5.017347 2.489581 4.348322 0.000000 7.699497 8.852362 5.417632 3.945956 6.365612 6.382359 3.442303 3.441056 7.719095 2.183885 2.181168 1.095550 6.412345 6.412290 6.433891 4.341854 4.337934 2.515143 2.512611 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,3,9,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s2s6;s7;s8;s10s11;s5;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.9161020 0.4828372 0.4153639 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= 3916 NPrTT= 20376 LenC2= 3666 LenP2D= 13110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.46D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.426877689526 -535.334842821309 0.092034868217 -535.536018262040 -0.201175440730 -535.555034822895 -0.019016560855 -535.605724269673 -0.050689446779 -535.616351931396 -0.010627661723 -535.616753498828 -0.000401567432 -535.616808407939 -0.000054909112 -535.616821607918 -0.000013199979 -535.616815801562 0.000005806356 -535.616815355603 0.000000445959 -535.616815984992 -0.000000629389 -535.616815994140 -0.000000009148 -535.616816026227 -0.000000032087 -535.616816028078 -0.000000001851 -535.616816028165 -0.000000000087 -535.616816028173 -0.000000000008 -535.616816028183 -0.000000000010 -535.616816028 18 5.330041640558e+02 -2.479008411357e+03 7.950815967099e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 5.86D+02 2.11D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.10D+02 2.37D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 6.93D-01 1.51D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 6.18D-04 3.42D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 3.20D-07 6.04D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 2.12D-11 4.55D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 2.24D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.849 13.963 113.521 0.007 0.007 48.164 391.945 62.856 253.524 0.026 0.024 71.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.300S Fri Mar 2 16:02:51 2018 -18.80273 -18.75704 -10.02577 -9.97682 -9.95784 -9.94866 -9.93494 -9.93317 -9.93295 -9.93228 -9.93193 -9.93154 -1.00116 -0.94014 -0.80916 -0.76333 -0.70371 -0.69865 -0.66970 -0.59102 -0.57355 -0.53178 -0.51635 -0.49165 -0.45301 -0.44923 -0.43902 -0.42590 -0.40046 -0.39960 -0.37393 -0.36488 -0.36332 -0.35734 -0.33659 -0.32492 -0.31185 -0.29377 -0.25343 -0.24896 -0.23175 -0.22701 -0.11154 -0.06314 -0.03506 0.01999 0.03558 0.06689 0.08388 0.08717 0.10499 0.11118 0.11666 0.12525 0.14540 0.14924 0.15931 0.17434 0.17824 0.19251 0.20874 0.21864 0.23783 0.23843 0.25266 0.25686 0.25888 0.27965 0.28889 0.31535 0.31690 0.31908 0.33448 0.33971 0.35271 0.35386 0.36143 0.36780 0.37620 0.39344 0.39347 0.39959 0.42087 0.42535 0.43062 0.45192 0.46203 0.48288 0.48335 0.50041 0.50834 0.56114 0.59295 0.59991 0.63690 0.64547 0.69075 0.69510 0.75080 0.76536 0.78528 0.79383 0.79768 0.84582 0.87663 0.88092 0.90392 0.92117 0.93908 0.96840 0.98229 1.02678 1.06880 1.07905 1.11796 1.15070 1.17815 1.22044 1.24669 1.31279 1.35643 1.46488 1.64161 1.73019 22.25450 22.43405 22.47406 22.52789 22.55304 22.57527 22.63848 22.65959 22.72007 22.75682 41.49627 41.54986 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 O O C C C C C C C C C C H H H H H H H H -0.219565 -0.204374 0.277866 0.361982 -0.416671 -0.479561 -0.352113 -0.377835 0.170268 -0.228840 -0.234208 -0.230859 0.245177 0.245172 0.270256 0.231533 0.235636 0.234931 0.233675 0.237530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.219565 -0.204374 0.277866 0.361982 0.073677 -0.209305 -0.120581 -0.142199 0.170268 0.006091 -0.000533 0.006670 0.00000 2.75090939e+00 3.26842137e-01 2.94310549e-04 1.90849406e+02 1.39626036e+01 1.13521253e+02 6.83548289e-03 7.23469597e-03 4.81639110e+01 -7.4793 -0.0005 0.0007 0.0008 5.5989 22.2715 45.3431 91.8639 134.1497 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 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