Gaussian 09 GINC-KIMIK2068 CBGUSER 000220746 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.3762999999999 0 1 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16551.inp" -scrdir="/scratch/" chk=000220746.chk nprocshared=4 mem=3GB #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 000220746 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 35 35 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 1 2 3 4 5 6 6 7 8 9 10 11 11 11 12 12 14 15 15 16 16 17 17 18 19 19 13 13 13 18 20 11 14 14 10 10 12 12 13 21 22 23 15 16 17 18 24 19 25 20 20 26 1.7524 1.7591 1.7508 1.7089 1.709 1.4446 1.402 1.2032 1.2133 1.213 1.5148 1.5277 1.5429 1.1286 1.12 1.1187 1.4774 1.4034 1.4059 1.3964 1.0978 1.3956 1.0952 1.4034 1.399 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 11 8 8 9 6 6 6 12 12 13 10 10 10 11 11 22 1 1 1 2 2 3 6 6 7 14 14 16 15 15 18 15 15 19 4 4 16 17 17 20 5 5 18 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 9 12 12 12 13 21 13 21 21 11 22 23 22 23 23 2 3 11 3 11 11 7 15 15 16 17 17 18 24 24 19 25 25 16 20 20 20 26 26 18 19 19 118.492 126.7237 117.4796 115.7966 105.9658 103.4933 110.9537 113.1661 112.0432 110.7809 112.6428 109.1925 108.7108 109.7035 112.5276 103.6485 108.1061 109.5088 109.5194 108.8785 110.9164 109.8782 120.4612 108.7891 130.7402 120.9118 118.1904 120.8934 118.8569 120.3284 120.8146 119.8784 119.7953 120.3259 119.7086 119.9584 120.333 119.39 120.4656 120.1442 119.7285 119.6242 120.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 14 14 14 11 11 8 8 8 9 9 9 6 6 6 13 13 13 21 21 21 6 6 6 12 12 12 21 21 21 6 6 7 7 14 14 17 17 14 14 16 16 15 15 24 24 15 15 25 25 4 4 16 16 17 17 26 26 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 13 21 7 15 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 2 3 1 2 3 1 2 3 16 17 16 17 18 24 18 24 19 25 19 25 4 20 4 20 20 26 20 26 5 19 5 19 5 18 5 18 -122.3404 118.3554 -0.4994 7.9013 -173.1009 1.5862 123.7276 -123.834 -178.5442 -56.4027 56.0356 154.8763 33.0237 -81.8037 -92.393 145.7544 30.927 33.7359 -88.1167 157.0559 -68.6307 50.6097 171.0421 177.1421 -63.6175 56.8148 50.3433 169.5837 -69.9839 14.7789 -165.9831 -166.3612 12.8768 179.5648 -0.33 0.3475 -179.5474 -179.6076 0.1766 -0.3694 179.4148 179.9269 -0.1161 -0.1787 179.7783 0.1543 -179.9793 -179.6288 0.2376 -0.0726 179.8632 179.9705 -0.0937 -179.9897 0.0744 0.1435 -179.7924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 11628 NPrTT= 56378 LenC2= 9173 LenP2D= 27608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00157 0.00790 0.00829 0.01149 0.01735 0.02030 0.02066 0.02073 0.02086 0.02095 0.02100 0.02121 0.02147 0.02820 0.04221 0.04619 0.04963 0.05252 0.05951 0.06301 0.07461 0.08467 0.08870 0.09185 0.12288 0.15923 0.15986 0.15997 0.17017 0.18687 0.20678 0.21397 0.22653 0.23522 0.24193 0.24589 0.24668 0.24867 0.25000 0.25025 0.25102 0.25309 0.25774 0.26741 0.27443 0.28736 0.29512 0.30070 0.30745 0.31029 0.31661 0.31794 0.33152 0.33953 0.34224 0.34514 0.34828 0.35177 0.37402 0.37507 0.40389 0.41627 0.41979 0.44970 0.45274 0.45807 0.45853 0.47050 0.81682 0.88645 1.03162 RFO step: Lambda=-4.92813690D-08. 1 2 0.00046074 0.00000013 0.00000010 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A39 A40 A41 A42 A43 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.49376 3.52053 3.53628 3.41571 3.40757 2.77672 2.70234 2.35432 2.42673 2.42333 2.89508 2.89542 2.92583 2.09351 2.07875 2.08487 2.80453 2.67828 2.68192 2.65692 2.06343 2.65690 2.06723 2.67273 2.67007 2.06618 2.03563 2.19219 2.07053 2.02022 1.86190 1.90794 1.90198 1.95785 1.94541 1.88795 1.94091 1.85151 1.84950 1.95519 1.95206 1.90905 1.90190 1.89528 1.92924 1.89752 1.94577 1.89321 2.14171 1.93657 2.20491 2.12805 2.05874 2.09639 2.08758 2.09876 2.09684 2.09425 2.08073 2.10820 2.06965 2.11493 2.09860 2.09171 2.10922 2.08226 2.11478 2.07058 2.09783 -2.27839 1.88414 -0.17594 -0.00975 3.12981 0.34724 2.47722 -1.77764 -2.81673 -0.68675 1.34158 1.25562 -0.81300 -2.96355 -2.93889 1.27567 -0.87488 -0.81874 -2.88736 1.24528 -1.01204 1.10622 -3.08818 -3.07362 -0.95536 1.13343 1.05679 -3.10813 -1.01935 0.07754 -3.06754 -3.06617 0.07194 3.13878 0.00198 0.00075 -3.13605 -3.14131 0.00283 -0.00314 3.14100 -3.13864 0.00213 -0.00184 3.13894 0.00263 -3.13823 -3.14156 0.00078 -0.00309 3.13810 3.13935 -0.00266 3.14145 0.00025 -0.00087 3.14112 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00000 0.00001 -0.00003 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 0.00004 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -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 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00004 0.00015 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00016 -0.00001 -0.00008 0.00010 -0.00011 0.00000 -0.00005 0.00004 -0.00007 -0.00002 0.00011 -0.00003 0.00003 0.00014 -0.00005 0.00000 -0.00011 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00055 -0.00051 -0.00047 0.00015 0.00007 0.00039 0.00027 0.00039 0.00044 0.00032 0.00044 -0.00026 -0.00015 -0.00022 -0.00014 -0.00003 -0.00011 -0.00026 -0.00015 -0.00023 -0.00008 -0.00001 -0.00014 -0.00006 0.00001 -0.00012 -0.00006 0.00000 -0.00012 0.00022 0.00022 0.00014 0.00014 -0.00004 0.00006 -0.00005 0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00014 0.00005 0.00004 -0.00005 0.00001 -0.00005 0.00004 -0.00003 -0.00004 -0.00012 0.00006 -0.00002 -0.00008 -0.00001 -0.00002 0.00006 -0.00012 0.00020 -0.00012 0.00001 0.00001 -0.00005 -0.00010 0.00003 -0.00009 0.00007 -0.00001 -0.00002 -0.00009 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00006 0.00010 -0.00016 -0.00006 -0.00006 0.00000 -0.00004 0.00002 0.00014 -0.00004 0.00003 0.00001 0.00009 -0.00006 -0.00002 0.00009 0.00014 0.00004 -0.00009 -0.00013 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00009 -0.00004 -0.00028 -0.00024 -0.00010 0.00000 -0.00001 -0.00014 -0.00004 -0.00005 0.00000 -0.00007 -0.00006 -0.00013 -0.00020 -0.00019 0.00003 -0.00003 -0.00002 0.00009 0.00015 -0.00008 0.00023 0.00029 0.00006 0.00013 0.00019 -0.00004 0.00031 0.00033 0.00035 0.00037 0.00008 -0.00012 0.00006 -0.00014 -0.00006 -0.00006 -0.00004 -0.00004 -0.00015 -0.00003 0.00005 0.00017 0.00000 0.00009 0.00000 0.00009 0.00002 0.00011 -0.00010 -0.00001 0.00011 0.00003 0.00002 -0.00006 -0.00029 0.00024 0.00003 0.00002 0.00001 0.00000 -0.00010 0.00004 -0.00015 0.00011 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00011 -0.00018 -0.00013 0.00011 -0.00002 -0.00012 0.00013 0.00003 -0.00004 -0.00002 0.00005 0.00001 -0.00008 0.00009 0.00007 0.00018 0.00018 -0.00014 -0.00013 -0.00015 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -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 -0.00058 -0.00042 -0.00051 -0.00014 -0.00017 0.00030 0.00027 0.00038 0.00030 0.00028 0.00039 -0.00026 -0.00021 -0.00028 -0.00027 -0.00023 -0.00030 -0.00023 -0.00019 -0.00025 0.00001 0.00013 -0.00022 0.00017 0.00029 -0.00006 0.00007 0.00019 -0.00016 0.00053 0.00056 0.00049 0.00052 0.00004 -0.00006 0.00001 -0.00008 -0.00005 -0.00008 -0.00003 -0.00005 -0.00001 0.00002 0.00009 0.00011 0.00001 0.00004 0.00004 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00000 -0.00001 3.49348 3.52076 3.53631 3.41573 3.40758 2.77672 2.70224 2.35435 2.42658 2.42344 2.89510 2.89544 2.92580 2.09350 2.07874 2.08488 2.80455 2.67829 2.68191 2.65693 2.06343 2.65690 2.06723 2.67272 2.67006 2.06617 2.03570 2.19226 2.07064 2.02004 1.86178 1.90805 1.90197 1.95773 1.94554 1.88798 1.94087 1.85150 1.84955 1.95520 1.95198 1.90914 1.90197 1.89546 1.92942 1.89738 1.94564 1.89306 2.14171 1.93659 2.20488 2.12801 2.05876 2.09640 2.08757 2.09877 2.09684 2.09425 2.08073 2.10820 2.06965 2.11493 2.09861 2.09171 2.10921 2.08226 2.11478 2.07057 2.09783 -2.27897 1.88371 -0.17645 -0.00989 3.12964 0.34754 2.47750 -1.77725 -2.81642 -0.68646 1.34197 1.25536 -0.81321 -2.96383 -2.93917 1.27544 -0.87517 -0.81897 -2.88754 1.24503 -1.01203 1.10635 -3.08840 -3.07344 -0.95506 1.13337 1.05687 -3.10794 -1.01950 0.07807 -3.06698 -3.06568 0.07245 3.13882 0.00193 0.00076 -3.13613 -3.14136 0.00275 -0.00317 3.14095 -3.13865 0.00215 -0.00175 3.13905 0.00264 -3.13819 -3.14152 0.00084 -0.00310 3.13809 3.13931 -0.00269 3.14147 0.00027 -0.00087 3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.001950 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.759040e-08 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 R24 R25 R26 1 2 3 4 5 6 6 7 8 9 10 11 11 11 12 12 14 15 15 16 16 17 17 18 19 19 13 13 13 18 20 11 14 14 10 10 12 12 13 21 22 23 15 16 17 18 24 19 25 20 20 26 1.8488 1.863 1.8713 1.8075 1.8032 1.4694 1.43 1.2459 1.2842 1.2824 1.532 1.5322 1.5483 1.1078 1.1 1.1033 1.4841 1.4173 1.4192 1.406 1.0919 1.406 1.0939 1.4143 1.4129 1.0934 -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 = 0.0|-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 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 A39 A40 A41 A42 A43 11 8 8 9 6 6 6 12 12 13 10 10 10 11 11 22 1 1 1 2 2 3 6 6 7 14 14 16 15 15 18 15 15 19 4 4 16 17 17 20 5 5 18 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 9 12 12 12 13 21 13 21 21 11 22 23 22 23 23 2 3 11 3 11 11 7 15 15 16 17 17 18 24 24 19 25 25 16 20 20 20 26 26 18 19 19 116.6329 125.6035 118.6325 115.7501 106.6792 109.3169 108.9757 112.1768 111.4637 108.1715 111.2062 106.0839 105.9688 112.0243 111.8446 109.3807 108.9707 108.5917 110.5374 108.72 111.4842 108.4731 122.7107 110.9571 126.332 121.9283 117.9571 120.1143 119.6095 120.2501 120.1398 119.9919 119.2172 120.7908 118.5824 121.1764 120.2412 119.8461 120.8492 119.3047 121.1681 118.6353 120.1966 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 14 11 11 8 8 8 9 9 9 6 6 6 13 13 13 21 21 21 6 6 6 12 12 12 21 21 21 6 6 7 7 14 14 17 17 14 14 16 16 15 15 24 24 15 15 25 25 4 4 16 16 17 17 26 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 13 21 7 15 11 22 23 11 22 23 10 22 23 10 22 23 10 22 23 1 2 3 1 2 3 1 2 3 16 17 16 17 18 24 18 24 19 25 19 25 4 20 4 20 20 26 20 26 5 19 5 19 5 18 5 -130.5419 107.953 -10.0804 -0.5588 179.3251 19.8955 141.9344 -101.8512 -161.3865 -39.3476 76.8668 71.9416 -46.5815 -169.799 -168.3861 73.0908 -50.1267 -46.9103 -165.4334 71.3491 -57.9858 63.3815 -176.9399 -176.1052 -54.738 64.9406 60.5499 -178.0829 -58.4043 4.4428 -175.7571 -175.6784 4.1216 179.8388 0.1137 0.043 -179.6821 -179.9838 0.1622 -0.18 179.966 -179.8307 0.1223 -0.1053 179.8478 0.1505 -179.8072 -179.9978 0.0444 -0.1768 179.7996 179.8714 -0.1522 179.9916 0.0146 -0.05 -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 = 0.0|-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 0 0 0 0 0 0 375.3762999999999 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842842 0.000000 2.861017 2.855293 0.000000 6.493607 5.517978 8.147723 0.000000 8.143293 7.956001 10.183627 3.104301 0.000000 3.014849 2.834393 3.921723 5.130762 6.581773 0.000000 3.709065 4.876522 5.095231 6.333060 6.797538 2.263492 0.000000 4.531226 4.718690 2.901109 9.071760 10.538594 4.030084 4.416503 0.000000 6.005785 5.149712 4.114554 9.176065 10.799783 4.643123 5.539540 2.168737 0.000000 4.850716 4.355922 3.188717 8.516564 10.100964 3.700079 4.525982 1.213251 1.213021 0.000000 2.694173 2.722703 2.698653 6.450989 8.018221 1.444556 2.715619 2.683831 3.630518 2.531869 0.000000 4.096899 3.210174 3.107278 7.007374 8.694081 2.373716 3.763648 2.337273 2.316348 1.514842 1.527668 0.000000 1.752450 1.759131 1.750753 6.494273 8.436583 2.346799 3.798830 3.375447 4.454873 3.393978 1.542921 2.562988 0.000000 3.481306 4.094183 4.960405 5.194944 5.968499 1.401966 1.203170 4.719736 5.545720 4.579652 2.446315 3.468504 3.412143 0.000000 4.337152 4.626727 6.112291 3.986610 4.491570 2.341457 2.439356 6.125790 6.723418 5.853626 3.699045 4.580246 4.426251 1.477388 0.000000 4.495270 4.136333 6.213410 2.689896 3.996392 2.672631 3.649127 6.700467 7.089261 6.286165 4.088594 4.850043 4.477560 2.506521 1.403445 0.000000 5.453869 6.026241 7.366746 4.508176 3.984468 3.634942 2.954684 7.111142 7.741883 6.903322 4.896656 5.745598 5.721995 2.474227 1.405936 2.443874 0.000000 5.708815 5.271636 7.541476 1.708922 2.696144 4.062352 4.835255 8.084011 8.371028 7.628025 5.481986 6.173366 5.806315 3.774573 2.410636 1.396379 2.799297 0.000000 6.492389 6.854449 8.516623 4.003178 2.691069 4.754797 4.343807 8.429360 8.931295 8.145469 6.110810 6.900628 6.812912 3.761125 2.424700 2.821764 1.395577 2.434845 0.000000 6.594938 6.529604 8.586691 2.699125 1.709050 4.917198 5.111233 8.850902 9.204664 8.456313 6.347689 7.076330 6.841989 4.259472 2.782530 2.428748 2.412713 1.403410 1.399011 0.000000 2.830589 3.719642 3.013209 7.202880 8.440036 2.127529 2.257792 2.364040 3.832382 2.653244 1.128555 2.213933 2.211296 2.523252 3.968787 4.669767 4.952730 6.052859 6.277367 6.735864 0.000000 4.831974 3.883857 4.213404 6.727334 8.189440 2.426322 3.656613 3.083701 2.616404 2.159762 2.177572 1.119975 3.450814 3.299667 4.246215 4.579933 5.287512 5.815403 6.389812 6.608491 2.748986 0.000000 4.374046 2.722442 3.094677 6.829325 8.852829 2.850775 4.658120 3.077884 2.605774 2.152545 2.212408 1.118687 2.671222 4.149372 5.049864 5.011948 6.318142 6.260293 7.347811 7.316481 3.133106 1.759855 0.000000 3.987810 3.124508 5.443570 2.857448 4.869947 2.322199 3.923607 6.239530 6.558729 5.771534 3.597038 4.290035 3.746375 2.735541 2.175062 1.097827 3.438093 2.173862 3.919561 3.428687 4.380332 4.185605 4.261130 0.000000 5.720471 6.614866 7.569122 5.603280 4.856537 4.011522 2.680150 6.990127 7.750391 6.901718 5.072144 5.928255 6.037692 2.671312 2.169389 3.431536 1.095168 3.894380 2.165745 3.409963 4.890216 5.461256 6.657478 4.335606 0.000000 7.413680 7.927699 9.487533 4.863855 2.844369 5.737186 5.035746 9.250269 9.776453 9.006307 7.047455 7.829250 7.807024 4.638112 3.419217 3.914303 2.165067 3.424011 1.092567 2.164742 7.111472 7.270824 8.337013 5.012107 2.502508 0.000000 0.4349321 0.1055659 0.0989798 -18.83740 -18.82184 -18.81930 -18.79690 -14.24139 -10.08748 -10.06274 -10.02380 -9.99885 -9.99522 -9.98904 -9.95910 -9.95150 -9.94959 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0.000000 1.848820 1.862982 1.871319 7.150731 8.935789 2.461984 3.700735 4.242784 4.931987 3.903892 1.548283 2.556498 0.000000 3.409652 4.440689 4.977170 5.303623 6.104558 1.430018 1.245850 3.376215 4.820966 3.756631 2.467361 3.568007 3.434851 0.000000 4.422416 5.215939 6.309258 4.095861 4.621580 2.401174 2.438351 4.438962 5.594114 4.743887 3.761424 4.666212 4.613513 1.484094 0.000000 4.927065 4.998773 6.732454 2.770482 4.116008 2.750064 3.700433 5.111168 5.717530 5.087171 4.218006 4.871154 4.920068 2.536931 1.417287 0.000000 5.348173 6.561689 7.412975 4.631395 4.088203 3.711363 2.899475 5.233222 6.631292 5.783106 4.946010 5.900511 5.807604 2.488283 1.419211 2.457892 0.000000 6.157191 6.206941 8.113304 1.807517 2.809239 4.155452 4.875283 6.330671 6.829529 6.329354 5.623255 6.212810 6.280533 3.814670 2.440205 1.405982 2.824025 0.000000 6.501298 7.521795 8.686633 4.126501 2.773078 4.846315 4.303881 6.430153 7.609129 6.900345 6.188592 7.047957 6.998019 3.785993 2.446589 2.833130 1.405971 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0.000000 5.394823 6.990363 7.399059 5.725073 4.952081 4.070344 2.577530 5.156331 6.857027 5.913643 5.078062 6.117032 5.965064 2.672776 2.174045 3.442962 1.093929 3.917833 2.179011 3.436957 4.792861 6.469728 7.045774 4.344634 0.000000 7.325173 8.553127 9.570284 4.982115 2.881780 5.832334 4.982274 7.188042 8.487023 7.773444 7.116485 8.006794 7.935444 4.666156 3.443965 3.926376 2.179165 3.436162 1.093373 2.168903 7.068703 8.090376 9.040587 5.018283 2.526618 0.000000 0.3452267 0.1055876 0.1011917 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= 233 233 233 233 233 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11628 NPrTT= 56378 LenC2= 9202 LenP2D= 27612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3038.68996991459 -3037.97726123261 0.712708681971 -3038.78318067055 -0.805919437931 -3039.02667080104 -0.243490130490 -3039.07988743133 -0.053216630297 -3039.12943184233 -0.049544410998 -3039.13370683557 -0.004274993244 -3039.14379173222 -0.010084896640 -3039.14533351592 -0.001541783700 -3039.14536840764 -0.000034891729 -3039.14537350934 -0.000005101700 -3039.14566845886 -0.000294949514 -3039.14567010284 -0.000001643981 -3039.14566689409 0.000003208748 -3039.14567048252 -0.000003588431 -3039.14567079573 -0.000000313209 -3039.14567080690 -0.000000011171 -3039.14567080751 -0.000000000606 -3039.14567080758 -0.000000000075 -3039.14567080758 0.000000000000 -3039.14567081 20 3.031364783005e+03 -1.180467679238e+04 3.428983741309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32426724e+00 -5.07022045e-02 2.13377651e-01 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 17 17 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020511173 0.000023673 -0.049731102 0.019363100 -0.038648296 0.033315939 -0.052373719 -0.007600782 -0.002507460 0.008305413 -0.045184665 0.019049392 0.047470899 -0.008398999 0.004596245 0.005815902 -0.008675570 0.012136011 -0.015759738 0.058055910 -0.040146665 -0.038572681 0.028177456 -0.087454892 -0.040962814 0.019891370 0.089235603 0.066487664 -0.033356047 0.003788311 -0.003041994 0.005515668 -0.002377329 0.019305493 -0.008279975 0.014653959 0.002122731 0.029547738 0.006944297 0.018663411 -0.043276604 0.030893610 -0.006295420 0.007233393 -0.004774421 -0.005673180 -0.005384778 0.003021099 -0.000521933 0.009599674 -0.005008137 -0.012802671 0.025972953 -0.011373620 0.001515162 0.008353229 -0.003552749 -0.024901103 0.009427121 -0.004383911 0.001150468 -0.011309566 0.008510425 -0.009363194 0.000143071 -0.007934016 -0.004339323 0.006844390 -0.006651688 0.003426675 0.002466543 -0.000777722 -0.000766696 -0.000758099 0.000195134 0.001236373 -0.000378807 0.000333687 0.089235603 0.025787393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3039.19653800961 -3039.19658185418 -0.000043844570 -3039.19658053658 0.000001317607 -3039.19658178864 -0.000001252061 -3039.19658218818 -0.000000399540 -3039.19658246853 -0.000000280355 -3039.19658247138 -0.000000002848 -3039.19658247148 -0.000000000095 -3039.19658247158 -0.000000000099 -3039.19658247 9 3.029546801471e+03 -1.166877930444e+04 3.362294892381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212138 IEndB= 212138 NGot= 402653184 MDV= 402521443 LenX= 402521443 LenY= 402457498 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751250 -100.748948 -100.747931 -100.733769 -100.730179 -18.847264 -18.830780 -18.829460 -18.797475 -14.235742 -10.109397 -10.066381 -10.034197 -10.008300 -10.004695 -9.998250 -9.966136 -9.957839 -9.954998 -9.952084 -9.229927 -9.227645 -9.226628 -9.212659 -9.209071 -7.056460 -7.054205 -7.053461 -7.041693 -7.041501 -7.039379 -7.039189 -7.038789 -7.038169 -7.038023 -7.035303 -7.024776 -7.023820 -7.020994 -7.020326 -1.140175 -1.046671 -0.987336 -0.975698 -0.887222 -0.859952 -0.805537 -0.801333 -0.795439 -0.790643 -0.786009 -0.729715 -0.707788 -0.699247 -0.624881 -0.599768 -0.593048 -0.566127 -0.551071 -0.522573 -0.512447 -0.503088 -0.485611 -0.476130 -0.467176 -0.457794 -0.452126 -0.445754 -0.434978 -0.428766 -0.420968 -0.420434 -0.409715 -0.403351 -0.390630 -0.374094 -0.360797 -0.344347 -0.329775 -0.328692 -0.325009 -0.322778 -0.317680 -0.306868 -0.304309 -0.303715 -0.298467 -0.295139 -0.290643 -0.284490 -0.278964 -0.268421 -0.265143 -0.262717 -0.249207 -0.150497 -0.124121 -0.114280 -0.081855 -0.080310 -0.067159 -0.063736 -0.032191 -0.005601 0.020083 0.033700 0.062758 0.069181 0.085001 0.097263 0.103350 0.111607 0.123937 0.132322 0.133057 0.139944 0.157541 0.177073 0.179602 0.197416 0.204842 0.221651 0.225630 0.237077 0.250898 0.256133 0.274684 0.280686 0.289459 0.293529 0.302079 0.310113 0.319926 0.325290 0.332742 0.334521 0.340336 0.350647 0.357685 0.360323 0.370424 0.376501 0.380843 0.396193 0.402881 0.419930 0.426888 0.449894 0.459537 0.476101 0.478248 0.487111 0.495692 0.509744 0.520174 0.537259 0.543946 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6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22395 0.97523 1.01030 1.10006 0.90401 1.79765 1.80330 1.78544 0.22745 0.22686 0.22887 0.86147 0.93492 0.70119 0.80291 0.93211 0.58569 0.74388 1.22396 0.97497 1.01099 1.09565 0.90967 1.80262 1.78753 1.79634 0.22706 0.22872 0.22773 0.92495 0.72736 0.84255 0.91522 0.65037 0.79335 0.74388 1.22396 0.97499 1.01101 1.09596 0.90941 1.78128 1.80289 1.80227 0.22944 0.22701 0.22711 0.64536 0.92826 0.91998 0.50682 0.93290 0.91938 0.74385 1.22400 0.97493 1.00974 1.09465 0.92271 1.80214 1.79136 1.79370 0.22704 0.22830 0.22819 0.91925 0.77751 0.80650 0.91758 0.74280 0.79157 0.74385 1.22399 0.97493 1.00979 1.09536 0.92139 1.78179 1.80317 1.80221 0.22884 0.22717 0.22736 0.65804 0.93006 0.91648 0.54745 0.94869 0.93957 1.13240 0.85924 0.94578 0.92643 0.98098 1.20926 1.22341 0.19595 0.40507 0.41728 1.13255 0.85910 0.97891 0.86072 1.26778 1.06003 1.04396 0.39805 0.30927 0.30027 1.13278 0.85879 0.99387 0.93665 1.01583 1.08437 1.18188 0.34608 0.29088 0.34194 1.13279 0.85879 0.99464 0.93302 1.03581 1.36222 0.88229 0.35820 0.44240 0.17817 1.15973 0.83057 0.91020 0.57880 0.95336 0.98874 0.95142 0.28068 0.14719 0.04920 1.17442 0.81401 0.74194 0.52343 0.70520 0.93147 0.91706 -0.01457 0.02890 0.07269 1.17433 0.81407 0.74361 0.63907 0.97111 0.77942 0.88782 0.18884 0.07039 0.11278 1.17487 0.81363 0.71109 1.02075 0.75701 0.83032 0.78677 0.20644 0.17772 0.20817 1.17463 0.81380 0.80747 0.24551 0.89717 0.76802 0.77700 0.03182 0.13087 0.12272 1.17432 0.81390 0.75360 0.46477 0.88452 0.87871 0.85762 -0.07771 -0.05029 0.03476 1.17437 0.81393 0.75397 0.56372 0.91923 0.86833 0.82595 0.04209 0.17527 0.16626 1.17440 0.81402 0.75665 0.55869 0.91210 0.86416 0.83020 0.05755 0.17965 0.19499 1.17444 0.81393 0.74074 0.66992 0.93035 0.80910 0.81234 -0.05537 0.04822 0.11722 1.17438 0.81407 0.75508 0.52082 0.93694 0.85525 0.82489 0.05799 0.12192 0.13010 1.17448 0.81393 0.74790 0.66057 0.77662 0.89301 0.86848 -0.05300 0.07932 0.13407 0.49307 0.16703 0.50170 0.20629 0.50131 0.21530 0.50609 0.19621 0.50815 0.21104 0.50926 0.22147 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 23 24 25 26 Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H 0.154708 0.117095 0.118092 0.004177 0.019846 -0.295810 -0.210649 -0.183070 -0.178312 0.150101 0.105444 -0.381443 -0.686780 0.230991 0.265799 -0.303142 -0.342410 -0.060889 -0.191430 -0.095373 0.339893 0.292004 0.283388 0.297698 0.280809 0.269267 0.00000 -7.35501663e-02 -4.97944640e-01 -4.22469206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1869 -1.2656 -1.0738 1.6703 -143.5935 -156.7893 -157.0634 10.5122 -5.1038 -6.9981 8.8886 -4.3072 -4.5813 10.5122 -5.1038 -6.9981 -137.1087 95.5702 2.0745 2.7498 64.1520 -15.1466 -5.3321 18.5488 1.5027 6.4025 -9408.2866 -1974.9742 -1906.1316 -193.3531 -573.1196 -233.3333 -192.8599 -417.6484 -182.6339 -1924.7297 -1945.7903 -646.0559 -127.5710 -169.6636 -43.5186 0 -3039.1965825 8.491E-9 2.774E-5 6.6084293,-3.2023156,-3.4061137,7.8155712,-3.7945755,-5.202913 C01 [X(C10H6Cl5N1O4)] -0.0735502 -0.4979446 -0.4224692 @ -0.000020301 0.000000412 0.000053294 -0.000005478 -0.000028822 0.000044192 0.000003989 0.000001792 0.000029578 -0.000000220 -0.000000509 0.000005859 0.000001590 -0.000005131 -0.000001627 0.000000690 0.000039237 -0.000012554 -0.000002908 0.000006787 -0.000031713 -0.000017513 -0.000038050 0.000042861 -0.000011953 -0.000016767 0.000045201 0.000049115 0.000087566 -0.000127013 -0.000019821 -0.000015627 -0.000012221 -0.000006163 -0.000021290 0.000036532 0.000028131 0.000045702 -0.000091055 -0.000001483 -0.000045240 0.000032670 0.000009705 0.000005868 -0.000008260 -0.000004037 -0.000004287 -0.000003287 -0.000000833 -0.000003103 0.000000905 0.000001059 0.000001037 -0.000000330 0.000001868 -0.000009358 -0.000004268 -0.000003739 -0.000002241 -0.000001071 0.000008770 0.000000691 0.000004808 -0.000004566 0.000012941 0.000006403 -0.000005425 0.000005114 -0.000000771 -0.000002288 0.000000871 0.000006488 0.000001080 -0.000008869 -0.000008102 0.000000728 -0.000008723 -0.000006518 375.3762999999999 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220746 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H6Cl5NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.3762999999999 0 1 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17924.inp" -scrdir="/scratch/" chk=000220746-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 000220746 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 35 35 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000054 0.082634 0.025477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.577113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2237.7409915346 252 564 252 95 95 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 26 26 26 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 0 0 0 0 375.3762999999999 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021297 0.000000 3.020934 3.034848 0.000000 7.207019 6.605644 8.984378 0.000000 8.534057 8.958341 10.754830 3.283310 0.000000 3.094033 3.186551 4.109870 5.259764 6.789753 0.000000 3.454754 5.099895 4.907595 6.466769 6.885619 2.350027 0.000000 5.316880 5.366737 4.806486 7.506015 8.598533 3.130474 3.326010 0.000000 6.463703 5.344245 5.417489 7.512920 9.251227 4.012209 5.221147 2.282759 0.000000 5.318533 4.655142 4.473603 7.238468 8.805269 3.010865 4.037583 1.284171 1.282370 0.000000 2.797096 2.825012 2.781207 6.654860 8.248864 1.469377 2.774680 2.753482 3.672748 2.528409 0.000000 4.196913 3.173084 3.228961 7.005248 8.894460 2.408115 3.981290 2.425210 2.387167 1.532012 1.532191 0.000000 1.848820 1.862982 1.871319 7.150731 8.935789 2.461984 3.700736 4.242785 4.931988 3.903892 1.548283 2.556499 0.000000 3.409652 4.440689 4.977169 5.303624 6.104559 1.430018 1.245850 3.376215 4.820965 3.756630 2.467361 3.568006 3.434851 0.000000 4.422417 5.215939 6.309258 4.095861 4.621580 2.401174 2.438351 4.438962 5.594113 4.743887 3.761424 4.666212 4.613514 1.484094 0.000000 4.927066 4.998773 6.732454 2.770481 4.116008 2.750065 3.700433 5.111169 5.717529 5.087171 4.218006 4.871154 4.920069 2.536932 1.417287 0.000000 5.348172 6.561689 7.412974 4.631395 4.088204 3.711363 2.899474 5.233222 6.631291 5.783105 4.946010 5.900510 5.807604 2.488283 1.419210 2.457893 0.000000 6.157191 6.206941 8.113304 1.807517 2.809239 4.155452 4.875282 6.330671 6.829528 6.329353 5.623255 6.212809 6.280533 3.814670 2.440205 1.405982 2.824024 0.000000 6.501298 7.521795 8.686633 4.126502 2.773078 4.846315 4.303881 6.430153 7.609129 6.900344 6.188591 7.047957 6.998019 3.785993 2.446589 2.833130 1.405971 2.450923 0.000000 6.849961 7.369715 8.994624 2.813241 1.803209 5.022832 5.118621 6.905950 7.696251 7.136029 6.471322 7.180968 7.199521 4.302022 2.818587 2.445443 2.439354 1.414348 1.412938 0.000000 2.962613 3.794291 2.912791 7.347850 8.563697 2.108317 2.268233 2.437648 3.970887 2.701798 1.107836 2.194793 2.166638 2.489706 3.952179 4.728695 4.902390 6.112671 6.249590 6.762023 0.000000 4.587213 2.874230 3.845211 6.399593 8.613430 2.578369 4.599990 3.205691 2.508747 2.119175 2.195849 1.100026 2.939641 3.911603 4.736263 4.612714 6.070653 5.868591 7.070358 6.984453 3.108191 0.000000 4.522515 3.389802 2.736798 8.038844 9.986137 3.384921 4.742003 2.982190 2.761744 2.119968 2.196084 1.103267 2.758289 4.505920 5.699702 5.939284 6.908028 7.290691 8.098332 8.264649 2.636251 1.797978 0.000000 4.647967 4.133356 6.163055 2.891395 4.979592 2.389422 4.014028 4.955571 5.223419 4.669432 3.764355 4.244994 4.351375 2.770362 2.181796 1.091919 3.448485 2.170432 3.925044 3.435532 4.495294 3.808392 5.280591 0.000000 5.394823 6.990363 7.399060 5.725073 4.952081 4.070344 2.577530 5.156332 6.857026 5.913643 5.078062 6.117032 5.965064 2.672776 2.174045 3.442963 1.093929 3.917832 2.179010 3.436956 4.792861 6.469728 7.045774 4.344633 0.000000 7.325174 8.553127 9.570285 4.982115 2.881779 5.832334 4.982274 7.188043 8.487023 7.773444 7.116485 8.006794 7.935444 4.666157 3.443965 3.926376 2.179166 3.436162 1.093373 2.168902 7.068703 8.090375 9.040587 5.018283 2.526618 0.000000 C10H6Cl5NO4 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 0 0 0 0 375.3762999999999 AuxInfo=1/0/N:17,19,16,12,15,20,18,11,14,13,5,4,1,2,3,10,7,8,9,6/E:(13,14,15)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,17.1,18.1,19.1/rA:26ClClClClClOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8s9;s6;s10s11;s1s2s3s11;s6s7;s14;s15;s15;s4s16;s17;s5s18s19;s11;s12;s12;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3452267 0.1055876 0.1011917 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= 11628 NPrTT= 56378 LenC2= 9202 LenP2D= 27612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3038.72163910469 -3037.70658220446 1.015056900235 -3038.79209689555 -1.085514691096 -3039.05191062734 -0.259813731791 -3039.07530337821 -0.023392750863 -3039.09929741163 -0.023994033425 -3039.18459299872 -0.085295587091 -3039.19429081545 -0.009697816731 -3039.19617633090 -0.001885515445 -3039.19629772509 -0.000121394196 -3039.19631250726 -0.000014782170 -3039.19661898109 -0.000306473825 -3039.19661803276 0.000000948328 -3039.19661902461 -0.000000991849 -3039.19661944839 -0.000000423783 -3039.19662126692 -0.000001818527 -3039.19662158131 -0.000000314394 -3039.19662158526 -0.000000003942 -3039.19662158544 -0.000000000180 -3039.19662158543 0.000000000005 -3039.19662158556 -0.000000000134 -3039.19662159 21 3.029546704706e+03 -1.166877875769e+04 3.362294439866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212542 IEndB= 212542 NGot= 402653184 MDV= 402521039 LenX= 402521039 LenY= 402457094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.84D-14 1.23D-09 XBig12= 4.79D+02 1.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.84D-14 1.23D-09 XBig12= 4.10D+02 3.60D+00. 78 vectors produced by pass 2 Test12= 1.84D-14 1.23D-09 XBig12= 2.06D+00 2.22D-01. 78 vectors produced by pass 3 Test12= 1.84D-14 1.23D-09 XBig12= 4.46D-03 9.37D-03. 78 vectors produced by pass 4 Test12= 1.84D-14 1.23D-09 XBig12= 1.32D-06 1.26D-04. 24 vectors produced by pass 5 Test12= 1.84D-14 1.23D-09 XBig12= 1.63D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.23D-09 XBig12= 2.92D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 417 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.146 -10.369 118.863 3.644 -9.048 182.395 423.883 -32.535 187.209 19.590 -23.066 455.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414.800S Tue Dec 5 12:45:09 2017 -100.75125 -100.74896 -100.74795 -100.73377 -100.73018 -18.84725 -18.83078 -18.82946 -18.79746 -14.23574 -10.10940 -10.06637 -10.03420 -10.00830 -10.00469 -9.99825 -9.96614 -9.95784 -9.95500 -9.95208 -9.22993 -9.22766 -9.22665 -9.21266 -9.20907 -7.05646 -7.05422 -7.05348 -7.04169 -7.04150 -7.03939 -7.03920 -7.03879 -7.03819 -7.03804 -7.03530 -7.02478 -7.02382 -7.02100 -7.02033 -1.14018 -1.04666 -0.98734 -0.97569 -0.88723 -0.85995 -0.80554 -0.80133 -0.79544 -0.79065 -0.78601 -0.72971 -0.70779 -0.69925 -0.62488 -0.59977 -0.59305 -0.56613 -0.55107 -0.52257 -0.51245 -0.50309 -0.48561 -0.47613 -0.46718 -0.45779 -0.45213 -0.44576 -0.43498 -0.42876 -0.42097 -0.42043 -0.40971 -0.40335 -0.39063 -0.37409 -0.36080 -0.34434 -0.32978 -0.32870 -0.32501 -0.32278 -0.31768 -0.30688 -0.30431 -0.30373 -0.29847 -0.29514 -0.29065 -0.28449 -0.27896 -0.26841 -0.26514 -0.26272 -0.24921 -0.15050 -0.12412 -0.11429 -0.08186 -0.08031 -0.06716 -0.06374 -0.03219 -0.00560 0.02009 0.03370 0.06276 0.06918 0.08500 0.09727 0.10335 0.11161 0.12394 0.13232 0.13306 0.13996 0.15752 0.17708 0.17960 0.19739 0.20484 0.22165 0.22562 0.23708 0.25091 0.25615 0.27469 0.28069 0.28946 0.29355 0.30208 0.31012 0.31992 0.32530 0.33274 0.33453 0.34034 0.35066 0.35767 0.36033 0.37043 0.37651 0.38085 0.39620 0.40288 0.41994 0.42688 0.44993 0.45953 0.47613 0.47826 0.48712 0.49571 0.50975 0.52017 0.53725 0.54394 0.56282 0.58025 0.58225 0.59260 0.59882 0.60139 0.62924 0.63356 0.63933 0.65027 0.66043 0.67031 0.67746 0.68438 0.68804 0.69793 0.70527 0.71146 0.71391 0.73576 0.74026 0.76491 0.77689 0.78740 0.80646 0.81322 0.83675 0.85068 0.87581 0.87642 0.89315 0.89921 0.90810 0.94320 0.94821 0.95629 0.97045 0.97991 1.00150 1.02613 1.03752 1.06004 1.10046 1.11946 1.14423 1.17786 1.20307 1.26668 1.31455 1.37010 1.41067 1.54356 1.67745 1.69591 1.78525 5.82773 5.83087 5.83263 5.83363 5.84736 5.86279 5.86733 5.86858 5.87132 5.87862 5.88102 5.88661 5.89424 5.89659 5.93266 8.55792 8.69530 8.71476 8.73852 8.88417 22.21759 22.37504 22.43420 22.50275 22.51985 22.55308 22.56381 22.62671 22.65852 22.73875 31.22268 41.42154 41.50037 41.51256 41.52697 217.43412 217.57873 217.60318 217.63451 217.79752 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 23 24 25 26 Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H 0.154694 0.116996 0.118066 0.004126 0.019841 -0.295860 -0.210715 -0.183080 -0.178316 0.150054 0.105238 -0.381313 -0.686514 0.231158 0.265776 -0.303278 -0.342317 -0.060773 -0.191451 -0.095379 0.339929 0.291975 0.283352 0.297743 0.280778 0.269272 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 15 16 17 18 19 20 Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C 0.154694 0.116996 0.118066 0.004126 0.019841 -0.295860 -0.210715 -0.183080 -0.178316 0.150054 0.445167 0.194013 -0.686514 0.231158 0.265776 -0.005535 -0.061539 -0.060773 0.077821 -0.095379 0.00000 -1.63805925e-01 -6.34816759e-01 -4.62977242e-02 2.49145762e+02 -1.03693768e+01 1.18863325e+02 3.64398361e+00 -9.04758713e+00 1.82394552e+02 0.0016 0.0021 0.0030 2.3500 3.1602 9.5589 16.2511 22.8584 23.8631 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.2149 22.8240 23.7580 33.0902 43.4411 67.8482 82.6354 102.3591 109.9511 155.7434 166.2221 181.1367 186.1367 206.4950 217.1981 233.6283 259.4200 274.2309 287.0044 322.9313 343.4866 353.5860 367.9622 425.7011 438.1992 485.5140 511.9205 520.8946 546.5118 553.6600 579.7697 644.7087 658.0443 680.4365 713.6969 729.4395 741.7654 750.7094 811.8749 841.3365 864.4414 874.8640 915.5152 980.8961 999.1119 1011.0100 1023.1339 1056.8682 1105.2763 1120.8805 1147.2524 1213.9019 1219.8894 1223.0365 1258.8034 1275.6708 1321.6163 1335.9877 1368.5086 1385.2277 1425.3010 1443.7521 1456.3675 1562.4799 1593.3324 1656.9400 3027.5290 3049.2158 3132.4253 3163.9100 3181.4627 3192.3941 17.0447 15.4468 13.2069 27.3988 12.6028 11.3841 8.2922 12.0135 11.9631 6.2906 16.4776 6.8272 26.2573 9.9551 14.7661 10.0619 21.2798 12.6701 9.5875 13.7826 12.7005 4.9097 21.2895 8.5276 3.1536 4.8432 6.8681 5.9248 5.1118 6.9785 6.9595 6.2682 7.3925 6.1344 8.5766 3.8333 10.7753 9.8128 4.9977 1.3901 7.4388 4.4759 1.4882 1.3593 7.8429 3.1956 4.5262 6.1474 2.9392 2.4700 1.3172 1.3443 2.8872 3.0848 1.5822 1.3432 1.3479 1.6409 4.2298 5.7098 1.4290 2.4404 2.7803 8.5460 6.6031 12.1038 1.0836 1.0602 1.1036 1.0890 1.0976 1.0930 0.0026 0.0047 0.0044 0.0177 0.0140 0.0309 0.0334 0.0742 0.0852 0.0899 0.2682 0.1320 0.5360 0.2501 0.4104 0.3236 0.8438 0.5614 0.4653 0.8468 0.8829 0.3617 1.6983 0.9105 0.3568 0.6726 1.0604 0.9472 0.8995 1.2604 1.3783 1.5350 1.8860 1.6734 2.5739 1.2017 3.4931 3.2583 1.9409 0.5798 3.2751 2.0184 0.7349 0.7706 4.6127 1.9245 2.7916 4.0456 2.1156 1.8283 1.0214 1.1671 2.5314 2.7187 1.4772 1.2879 1.3871 1.7256 4.6673 6.4552 1.7104 2.9971 3.4744 12.2926 9.8767 19.5788 5.8517 5.8077 6.3803 6.4229 6.5455 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