Gaussian 09 GINC-KIMIK2097 CBGUSER 000153188 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.2061999999999 0 1 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1309.inp" -scrdir="/scratch/" chk=000153188.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153188 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 15 16 16 16 6 13 15 7 15 23 13 24 25 6 8 9 12 10 11 10 17 11 18 19 20 14 21 14 22 16 26 27 28 1.7129 1.7123 1.2264 1.3952 1.3896 1.0177 1.3566 1.0148 1.0152 1.4426 1.3949 1.3948 1.3783 1.3948 1.3948 1.3949 1.0874 1.395 1.0878 1.0871 1.0798 1.4247 1.083 1.3775 1.083 1.5087 1.0937 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 6 7 7 15 13 13 24 6 6 8 1 1 5 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 6 6 14 1 1 4 12 12 13 2 2 3 15 15 15 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 15 23 23 24 25 25 8 9 9 5 12 12 10 11 11 10 17 17 11 18 18 8 19 19 9 20 20 14 21 21 4 14 14 13 22 22 3 16 16 26 27 28 27 28 28 91.835 126.0501 116.0765 117.8734 121.6033 122.3182 116.0784 120.0097 119.9902 120.0 118.945 111.9658 129.0893 119.9944 119.9986 120.0071 119.9964 120.9523 119.0513 120.0027 120.8628 119.1345 120.0003 120.7736 119.2262 119.9935 125.0517 114.9547 112.099 123.7455 124.1556 121.4807 112.0442 126.4751 112.056 124.1805 123.7635 128.5597 120.5501 110.8901 109.8368 109.789 109.8977 108.885 109.5723 108.8373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 13 13 6 6 15 15 23 23 7 7 23 23 24 24 25 25 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 3 3 11 11 3 3 10 10 5 5 17 17 5 5 18 18 6 6 21 21 1 1 4 4 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 6 6 13 13 7 7 7 7 15 15 15 15 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 12 4 14 10 11 10 11 2 16 2 16 1 14 1 14 1 12 1 12 10 17 10 17 11 18 11 18 14 21 14 21 8 19 8 19 9 20 9 20 7 19 7 19 7 20 7 20 13 22 13 22 12 22 12 22 26 27 28 26 27 28 -179.99 0.0087 179.9964 -0.0125 179.994 0.021 0.0085 -179.9645 0.1306 -179.9943 -179.8842 -0.0091 -0.0543 179.9559 -179.9545 0.0557 -90.0001 90.0015 90.0544 -89.944 -179.9364 -0.0095 0.0091 179.936 179.9458 0.0033 0.0003 -179.9422 -0.0028 179.999 179.9957 -0.0025 -179.9728 0.035 0.0002 -179.992 179.9823 -0.0217 0.0092 -179.9948 -0.0094 179.9829 -179.9376 0.0547 -0.0095 179.9941 179.934 -0.0624 -0.0066 -179.9906 179.9916 0.0076 0.0131 179.9972 -179.9963 -0.0122 118.8438 -0.8578 -120.5383 -61.0428 179.2557 59.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6649 LenP2D= 21749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00089 0.00103 0.00424 0.01478 0.01707 0.01797 0.01845 0.01934 0.01998 0.02039 0.02059 0.02092 0.02118 0.02150 0.02158 0.02176 0.02181 0.02201 0.02220 0.02546 0.03543 0.04815 0.06685 0.07551 0.13029 0.13363 0.14117 0.15917 0.15978 0.16005 0.16018 0.16050 0.16091 0.16193 0.16299 0.16652 0.17311 0.18552 0.22025 0.22915 0.23194 0.23298 0.23568 0.24866 0.25985 0.26423 0.27922 0.28453 0.31050 0.32703 0.34207 0.34576 0.34753 0.35094 0.35172 0.35375 0.35671 0.35732 0.36033 0.39811 0.41158 0.42021 0.42764 0.44341 0.44898 0.45158 0.45346 0.45934 0.46298 0.46569 0.46959 0.47511 0.48688 0.53177 0.56942 0.69843 0.89307 RFO step: Lambda=-1.83885434D-08. 1 2 3 0.00122494 0.00000124 0.00000000 0.00000140 0.00000078 0.00000078 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 R27 R28 R29 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 A44 A45 A46 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 D58 D59 D60 D61 D62 3.47879 3.42274 2.39545 2.69369 2.63761 1.93194 2.62042 1.91826 1.92006 2.76090 2.69484 2.69816 2.63042 2.68392 2.68716 2.65397 2.07199 2.65516 2.06952 2.07533 2.06238 2.71309 2.06577 2.63577 2.06506 2.88873 2.08585 2.08568 2.08678 1.58204 2.24901 2.00802 2.02616 2.12879 2.08692 2.06745 2.13181 2.10965 2.04173 2.10239 1.90119 2.27960 2.05432 2.15388 2.07498 2.11827 2.09160 2.07331 2.13347 2.08769 2.06202 2.10750 2.09249 2.08319 2.09041 2.07921 2.11356 2.02319 2.13263 2.12737 2.08925 1.94012 2.25382 1.97824 2.15467 2.15028 2.16045 2.12262 2.00011 1.90061 1.90054 1.99245 1.87009 1.89805 1.89833 -3.13880 0.00088 -3.13987 -0.00053 -3.14068 0.00204 0.00036 -3.14010 -0.00035 3.14024 -3.14138 -0.00079 -0.01483 3.12947 3.13503 -0.00386 -0.04838 3.09559 3.09290 -0.04632 3.14145 -0.00278 0.00016 3.13912 3.14012 -0.00490 -0.00177 3.13639 -0.00106 3.13693 3.13836 -0.00683 3.14151 0.00078 -0.00116 3.14130 3.14004 0.00066 -0.00041 -3.13980 0.00129 -3.14117 -3.13770 0.00304 0.00192 3.14126 -3.13630 0.00305 0.00070 -3.14155 -3.13730 0.00364 0.00004 -3.14090 3.13911 -0.00183 1.02328 -1.01042 -3.13532 -2.11734 2.13215 0.00725 0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00002 -0.00009 0.00007 0.00005 -0.00009 0.00006 0.00002 -0.00004 0.00000 0.00025 0.00031 0.00039 0.00046 0.00020 0.00061 0.00006 0.00046 -0.00004 -0.00009 -0.00098 -0.00103 -0.00091 -0.00086 -0.00092 -0.00087 -0.00004 -0.00014 -0.00003 -0.00013 0.00003 -0.00004 0.00002 -0.00005 -0.00004 -0.00008 -0.00008 -0.00013 0.00013 0.00017 0.00006 0.00010 -0.00014 -0.00019 -0.00007 -0.00012 -0.00001 -0.00005 0.00009 0.00005 0.00003 0.00008 0.00010 0.00015 0.00004 0.00004 0.00008 0.00008 -0.00002 -0.00002 0.00003 0.00003 -0.00243 -0.00255 -0.00239 -0.00282 -0.00294 -0.00278 0.00005 0.00002 -0.00009 -0.00002 0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00009 -0.00008 0.00003 0.00005 -0.00010 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00011 -0.00013 -0.00019 -0.00018 -0.00024 -0.00023 -0.00008 -0.00003 -0.00003 0.00001 0.00055 0.00059 0.00008 0.00011 -0.00061 -0.00059 -0.00059 -0.00057 0.00010 0.00004 0.00007 0.00002 -0.00013 -0.00019 -0.00011 -0.00017 0.00019 -0.00010 0.00017 -0.00012 -0.00008 -0.00009 -0.00008 -0.00010 0.00004 0.00009 0.00005 0.00010 0.00002 0.00003 0.00007 0.00009 0.00005 0.00000 0.00011 0.00006 -0.00031 -0.00013 -0.00002 0.00015 0.00026 0.00009 0.00023 0.00006 0.00023 0.00012 0.00017 0.00019 0.00008 0.00013 -0.00002 0.00007 -0.00007 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00013 -0.00011 0.00008 0.00007 -0.00019 0.00013 0.00004 -0.00010 0.00004 -0.00001 -0.00015 -0.00014 0.00006 0.00013 0.00015 0.00023 0.00013 0.00058 0.00003 0.00048 0.00052 0.00050 -0.00090 -0.00092 -0.00152 -0.00145 -0.00151 -0.00144 0.00005 -0.00010 0.00004 -0.00011 -0.00010 -0.00023 -0.00009 -0.00022 0.00015 -0.00018 0.00009 -0.00024 0.00005 0.00008 -0.00002 0.00001 -0.00010 -0.00010 -0.00003 -0.00002 0.00001 -0.00001 0.00016 0.00013 0.00008 0.00008 0.00021 0.00021 -0.00027 -0.00010 0.00006 0.00024 0.00025 0.00008 0.00026 0.00009 -0.00220 -0.00243 -0.00222 -0.00263 -0.00287 -0.00266 3.47877 3.42281 2.39539 2.69369 2.63767 1.93194 2.62043 1.91826 1.92007 2.76087 2.69483 2.69815 2.63040 2.68393 2.68715 2.65397 2.07200 2.65517 2.06952 2.07533 2.06237 2.71311 2.06577 2.63575 2.06506 2.88879 2.08580 2.08571 2.08679 1.58202 2.24901 2.00802 2.02615 2.12878 2.08695 2.06744 2.13180 2.10963 2.04176 2.10235 1.90123 2.27960 2.05432 2.15388 2.07498 2.11825 2.09160 2.07333 2.13346 2.08769 2.06203 2.10751 2.09249 2.08319 2.09041 2.07925 2.11353 2.02316 2.13266 2.12736 2.08920 1.94011 2.25388 1.97825 2.15462 2.15031 2.16043 2.12275 2.00000 1.90069 1.90061 1.99226 1.87022 1.89809 1.89823 -3.13876 0.00087 -3.14002 -0.00066 -3.14062 0.00217 0.00052 -3.13988 -0.00022 3.14082 -3.14135 -0.00031 -0.01431 3.12997 3.13413 -0.00478 -0.04990 3.09414 3.09139 -0.04776 3.14150 -0.00288 0.00020 3.13901 3.14002 -0.00513 -0.00186 3.13617 -0.00091 3.13675 3.13846 -0.00707 3.14156 0.00086 -0.00118 3.14130 3.13994 0.00056 -0.00044 -3.13982 0.00130 -3.14118 -3.13754 0.00317 0.00200 3.14134 -3.13609 0.00326 0.00043 3.14154 -3.13724 0.00387 0.00029 -3.14083 3.13938 -0.00174 1.02108 -1.01285 -3.13754 -2.11997 2.12929 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.006149 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.620278e-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 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 15 16 16 16 6 13 15 7 15 23 13 24 25 6 8 9 12 10 11 10 17 11 18 19 20 14 21 14 22 16 26 27 28 1.8409 1.8112 1.2676 1.4254 1.3958 1.0223 1.3867 1.0151 1.0161 1.461 1.426 1.4278 1.392 1.4203 1.422 1.4044 1.0965 1.4051 1.0951 1.0982 1.0914 1.4357 1.0932 1.3948 1.0928 1.5287 1.1038 1.1037 1.1043 -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 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 A44 A45 A46 6 7 7 15 13 13 24 6 6 8 1 1 5 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 6 6 14 1 1 4 12 12 13 2 2 3 15 15 15 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 15 23 23 24 25 25 8 9 9 5 12 12 10 11 11 10 17 17 11 18 18 8 19 19 9 20 20 14 21 21 4 14 14 13 22 22 3 16 16 26 27 28 27 28 28 90.6444 128.8586 115.0508 116.0905 121.9708 119.5715 118.456 122.1435 120.8738 116.9828 120.458 108.9303 130.6115 117.7039 123.4084 118.8877 121.3681 119.8399 118.7919 122.239 119.6157 118.145 120.7508 119.8911 119.3581 119.7715 119.1302 121.0982 115.9201 122.1905 121.8891 119.7052 111.1606 129.1341 113.3446 123.4535 123.2019 123.7846 121.6174 114.5979 108.8969 108.8927 114.1591 107.1485 108.7501 108.7665 -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 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 D58 D59 D60 D61 13 13 6 6 15 15 23 23 7 7 23 23 24 24 25 25 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 3 3 11 11 3 3 10 10 5 5 17 17 5 5 18 18 6 6 21 21 1 1 4 4 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 6 6 13 13 7 7 7 7 15 15 15 15 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 5 12 4 14 10 11 10 11 2 16 2 16 1 14 1 14 1 12 1 12 10 17 10 17 11 18 11 18 14 21 14 21 8 19 8 19 9 20 9 20 7 19 7 19 7 20 7 20 13 22 13 22 12 22 12 22 26 27 28 26 27 -179.8401 0.0506 -179.9013 -0.0302 -179.9475 0.117 0.0208 -179.9147 -0.0199 179.9227 -179.9879 -0.0453 -0.8494 179.3055 179.624 -0.221 -2.772 177.3641 177.2099 -2.654 179.9919 -0.1592 0.0094 179.8582 179.9156 -0.2807 -0.1017 179.702 -0.0609 179.7328 179.8151 -0.3912 179.9951 0.0446 -0.0664 179.9831 179.9112 0.0376 -0.0236 -179.8973 0.0737 -179.9756 -179.7768 0.174 0.1099 179.981 -179.6966 0.1745 0.0401 180.0027 -179.7543 0.2083 0.0023 -179.9604 179.858 -0.1047 58.6294 -57.8927 -179.6406 -121.3145 122.1634 -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|-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 0 0 220.2061999999999 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.474640 0.000000 6.628933 2.357926 0.000000 2.683034 10.005901 9.249546 0.000000 2.721578 5.214831 4.184891 5.154687 0.000000 1.712927 6.539817 5.627476 3.789434 1.442585 0.000000 5.279299 2.979955 1.395187 7.873918 2.789703 4.232289 0.000000 3.538680 5.309140 3.690733 5.952267 1.394889 2.457561 2.415971 0.000000 3.538865 4.128562 3.690758 5.951968 1.394838 2.457276 2.415938 2.415975 0.000000 4.770237 4.362209 2.416113 7.290043 2.416018 3.735729 1.394779 1.394940 2.789702 0.000000 4.770355 2.808425 2.416202 7.289794 2.416062 3.735594 1.394823 2.789816 1.394953 2.415952 0.000000 2.569031 7.435730 6.583475 3.634164 2.547156 1.378268 5.211778 3.414557 3.413861 4.690086 4.689669 0.000000 1.712346 8.810956 8.013279 1.356604 3.863236 2.460507 6.624873 4.708218 4.707873 6.053966 6.053712 2.324045 0.000000 2.569060 8.687871 7.885917 2.441214 3.731832 2.325294 6.496576 4.582483 4.581892 5.927844 5.927447 1.424737 1.377462 0.000000 7.512446 1.226399 1.389649 10.120913 5.127334 6.542461 2.481861 4.896055 4.306144 3.729017 2.911591 7.476384 8.899270 8.773296 0.000000 8.888977 2.379347 2.388006 11.524834 6.499934 7.935047 3.740920 6.078347 5.781406 4.776813 4.392780 8.864968 10.305966 10.179932 1.508726 0.000000 3.587132 6.344534 4.558883 5.739717 2.165298 2.694353 3.394943 1.087430 3.407769 2.145122 3.877137 3.458532 4.572073 4.456827 5.842344 6.920648 0.000000 3.585995 4.511950 4.560107 5.737489 2.164595 2.692498 3.395828 3.407509 1.087767 3.877380 2.146309 3.455843 4.569765 4.454101 4.944407 6.451459 4.316740 0.000000 5.555460 4.912534 2.662612 8.006362 3.395874 4.602442 2.163010 2.146697 3.876685 1.087054 3.406208 5.490545 6.810088 6.688489 4.052259 4.799845 2.453751 4.964398 0.000000 5.501337 2.132739 2.731844 7.942983 3.357801 4.550373 2.200323 3.866578 2.093514 3.425371 1.079783 5.434521 6.748497 6.626989 2.675333 4.174035 4.953980 2.380282 4.344241 0.000000 3.614321 7.361738 6.524517 4.607961 2.897778 2.175067 5.223339 3.622472 3.621534 4.750318 4.749734 1.083011 3.350231 2.221577 7.389092 8.738314 3.709667 3.706836 5.511323 5.459707 0.000000 3.614256 9.571867 8.803682 2.792336 4.710269 3.351549 7.427615 5.516960 5.516182 6.850474 6.849921 2.221828 2.174514 1.083013 9.678104 11.080740 5.330150 5.327094 7.577697 7.514702 2.641223 0.000000 7.124169 3.220354 1.017676 9.734798 4.721530 6.143209 2.056808 3.945709 4.470539 2.556746 3.309720 7.084592 8.508171 8.381893 2.071022 2.456911 4.633021 5.419357 2.362133 3.736507 7.009530 9.291353 0.000000 2.845716 10.203815 9.462913 1.014796 5.525222 4.278689 8.122812 6.276422 6.276019 7.557846 7.557479 4.395421 2.076786 3.349295 10.316562 11.697518 6.075075 6.072731 8.251292 8.189533 5.426622 3.798392 9.937932 0.000000 3.630196 10.834727 10.096474 1.015209 5.944670 4.527872 8.708834 6.743148 6.742441 8.107023 8.106442 4.099426 2.084136 2.729665 10.968290 12.383213 6.482701 6.479683 8.811870 8.745913 4.948069 2.672510 10.581476 1.722278 0.000000 9.276129 3.080331 2.663283 11.871983 6.749056 8.180605 4.002659 6.207434 6.148425 4.875124 4.799820 9.000842 10.608266 10.364758 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74100 1.22741 0.97706 1.00675 1.09010 0.79851 1.79176 1.80721 1.80044 0.21111 0.20905 0.20953 0.62517 0.81898 0.73983 0.26987 0.83637 0.53503 1.13245 0.85924 0.97237 0.84240 1.33363 1.05857 1.01490 0.42835 0.20969 0.37383 1.15910 0.83112 0.82431 0.73160 0.98382 0.98949 1.16842 0.11591 0.14882 0.48074 1.15895 0.83147 0.80899 0.72591 0.96123 1.23663 0.98260 0.16904 0.54371 0.20250 1.17426 0.81385 0.75295 0.38846 0.91714 0.92735 0.80133 -0.18363 -0.20098 0.21554 1.17417 0.81390 0.73704 0.62537 0.92626 0.90034 0.85151 -0.09550 0.34931 0.01133 1.17432 0.81404 0.76771 0.26303 0.82723 0.96636 0.81606 -0.10727 -0.18994 0.18748 1.17438 0.81395 0.75472 0.53467 0.92684 0.93828 0.75985 0.07151 0.15957 0.23226 1.17439 0.81388 0.75374 0.56204 0.93200 0.94052 0.74965 0.05626 0.18356 0.23820 1.17429 0.81408 0.74606 0.52590 0.93166 0.91920 0.80474 0.12858 0.13354 0.26322 1.17428 0.81403 0.75032 0.53577 0.94447 0.94223 0.77077 0.04434 0.12626 0.23281 1.17437 0.81412 0.75279 0.47274 0.89995 0.79901 0.92889 0.04837 0.22653 0.14195 1.17428 0.81418 0.76451 0.41058 0.84175 0.86046 0.93066 -0.02489 0.25247 0.06555 1.17423 0.81432 0.74037 0.44003 0.91639 0.87256 0.88439 0.15375 0.27071 0.05521 1.17448 0.81418 0.79203 0.21486 0.90799 0.86031 0.74232 0.06931 0.06060 0.15380 1.17415 0.81424 0.72701 0.71576 0.88913 0.94351 0.92791 0.17088 0.26240 0.19673 0.51844 0.22729 0.51835 0.22559 0.52041 0.25506 0.51068 0.17539 0.51674 0.22180 0.51643 0.24271 0.49914 0.18881 0.49537 0.19791 0.49291 0.19016 0.51053 0.25438 0.50796 0.22511 0.51067 0.25561 -1.3226 3.2808 1.0385 3.6866 -64.8607 -101.4575 -98.6151 18.8127 -2.4431 -0.2987 23.4504 -13.1464 -10.3040 18.8127 -2.4431 -0.2987 -84.8318 20.5352 -24.0160 24.5783 42.1453 35.0328 -3.8961 -2.3678 -5.2546 7.3378 -5345.3625 -493.5001 -372.4337 377.0550 -92.5967 13.7943 12.4939 43.3617 -6.8515 -1417.6550 -1149.6272 -164.4685 -37.1679 24.5852 1.1839 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 0 0 220.2061999999999 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.233056 0.000000 6.873339 2.350048 0.000000 2.773551 10.688108 9.557082 0.000000 2.872304 5.382810 4.296956 5.344547 0.000000 1.840894 6.736729 5.757952 3.952104 1.461003 0.000000 5.512859 2.995503 1.425439 8.159872 2.872917 4.333817 0.000000 3.176331 5.390229 3.733865 5.922601 1.426047 2.526878 2.455465 0.000000 4.204970 4.279512 3.773840 6.447219 1.427806 2.512776 2.445474 2.433085 0.000000 4.575032 4.393838 2.435454 7.326772 2.467999 3.813904 1.420269 1.404419 2.805877 0.000000 5.350572 2.924656 2.507189 7.763524 2.480556 3.812213 1.421982 2.825565 1.405051 2.447553 0.000000 2.643680 7.351738 6.749555 3.713403 2.592218 1.391957 5.337051 3.859298 3.104781 5.055648 4.509229 0.000000 1.811238 9.328270 8.289870 1.386665 4.024632 2.597012 6.876950 4.753312 5.072180 6.149418 6.405336 2.365103 0.000000 2.655168 8.782182 8.083751 2.511901 3.819152 2.397061 6.660304 4.897954 4.520178 6.210444 5.920418 1.435706 1.394789 0.000000 8.048551 1.267620 1.395762 10.655495 5.317059 6.756032 2.544906 4.989462 4.486323 3.777026 3.085714 7.582247 9.340879 8.977499 0.000000 9.334732 2.444452 2.461944 12.007396 6.707519 8.163684 3.848801 6.191950 5.980428 4.859230 4.590454 9.059031 10.723742 10.436723 1.528651 0.000000 2.704284 6.420363 4.593223 5.461974 2.189026 2.763767 3.439113 1.096452 3.435880 2.158217 3.921844 4.154206 4.465517 4.921284 5.918751 7.010317 0.000000 4.567709 4.692610 4.653008 6.433379 2.187103 2.735431 3.427040 3.432902 1.095144 3.900858 2.150620 2.796267 5.049671 4.219700 5.149983 6.676148 4.354261 0.000000 5.138932 4.905323 2.648454 7.911022 3.455392 4.691007 2.185836 2.165828 3.904064 1.098219 3.445874 6.001962 6.836298 7.062174 4.041477 4.820535 2.470927 4.999071 0.000000 6.333676 2.207183 2.748305 8.624406 3.470470 4.691009 2.173481 3.916893 2.179285 3.434024 1.091362 5.175516 7.246459 6.610337 2.793266 4.311729 5.013110 2.485528 4.345048 0.000000 3.704418 6.931561 6.684401 4.679709 2.931114 2.180317 5.330261 4.335208 2.912369 5.339669 4.265840 1.093156 3.385629 2.216856 7.336807 8.852356 4.848589 2.241149 6.371871 4.724805 0.000000 3.712795 9.492298 8.982285 2.872889 4.785828 3.418448 7.569223 5.941577 5.306380 7.220827 6.709302 2.232753 2.192917 1.092782 9.792484 11.280145 6.008575 4.823409 8.107173 7.291125 2.615657 0.000000 7.115087 3.223595 1.022341 9.863128 4.789403 6.227776 2.076331 3.941997 4.521798 2.540301 3.382587 7.341326 8.662791 8.608115 2.061176 2.526119 4.612834 5.484435 2.304119 3.750618 7.397980 9.563040 0.000000 2.910199 11.099466 9.780536 1.015097 5.717321 4.434579 8.422814 6.065843 6.943472 7.450606 8.189001 4.464555 2.108050 3.411764 10.956252 12.242290 5.437126 7.066500 7.906890 9.116821 5.493540 3.875652 9.985656 0.000000 3.714315 11.369102 10.374389 1.016053 6.105210 4.664335 8.961501 6.807763 7.093995 8.209959 8.453976 4.154391 2.084667 2.775488 11.418459 12.807814 6.416783 6.944892 8.845281 9.250456 4.987884 2.733924 10.734212 1.745185 0.000000 9.966587 2.754645 3.188328 12.607382 7.304077 8.743829 4.503748 6.852316 6.509561 5.551284 5.124054 9.581537 11.310790 10.971978 2.155931 1.103787 7.685915 7.136402 5.539752 4.737850 9.317474 11.783096 3.298851 12.869328 13.386949 0.000000 9.960300 2.750059 3.193448 12.604025 7.309196 8.749006 4.508954 6.859770 6.511819 5.559015 5.125951 9.594149 11.310875 10.980781 2.155810 1.103697 7.695386 7.135665 5.549358 4.736097 9.338947 11.795730 3.306571 12.859076 13.387232 1.776201 0.000000 9.285959 3.369330 2.574913 12.021313 6.844819 8.302697 3.990425 6.110278 6.331980 4.715644 5.006222 9.323738 10.794499 10.649049 2.222148 1.104275 6.794999 7.151478 4.429677 4.949417 9.242252 11.556485 2.184246 12.165416 12.874072 1.794817 1.794928 0.000000 2.0363153 0.1657375 0.1534254 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6574 LenP2D= 21378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.90431947274 -1045.87893154911 0.025387923632 -1046.18337294121 -0.304441392103 -1046.15732287263 0.026050068579 -1046.29385603143 -0.136533158802 -1046.31413928676 -0.020283255329 -1046.31549900127 -0.001359714505 -1046.31568541651 -0.000186415239 -1046.31572778841 -0.000042371904 -1046.31573025496 -0.000002466546 -1046.31571594209 0.000014312869 -1046.31571603679 -0.000000094707 -1046.31571613908 -0.000000102288 -1046.31571627854 -0.000000139462 -1046.31571630444 -0.000000025898 -1046.31571630545 -0.000000001004 -1046.31571630544 0.000000000003 -1046.31571630548 -0.000000000034 -1046.31571631 18 1.043410477335e+03 -4.651156644215e+03 1.464429168018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20346196e-01 1.29075683e+00 4.08573189e-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 27 28 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007885371 -0.006183798 0.062122454 -0.018667651 -0.049765929 -0.006930846 0.001322022 -0.000745347 0.000101626 -0.032180671 -0.006217404 0.025190192 -0.005170658 -0.000608462 -0.002965418 0.014050210 0.006559862 -0.037086219 0.005414501 -0.006703361 -0.000426381 0.007043341 0.011904064 0.002170311 0.007135791 -0.001724802 0.000609939 -0.002377968 0.012948393 0.001186011 -0.014530772 -0.023400936 -0.003773132 0.000457819 0.000268785 -0.001355226 -0.024753508 0.000057554 -0.023676403 -0.004077894 0.001192506 -0.014520564 0.026970694 0.043563784 0.006584024 0.008092167 0.000904661 0.000795110 -0.005090055 0.002239551 -0.000009437 -0.003908241 -0.003003097 -0.000578632 0.004419915 0.006219440 0.000875630 0.012901843 0.000567053 0.000585627 0.003487873 0.000833828 -0.004638182 -0.005121934 -0.000187153 -0.003641442 0.004216786 0.001774087 0.000453796 -0.000056383 -0.000181099 0.001164903 0.002514368 0.000619027 -0.003641021 0.004409309 0.006377660 -0.004049482 0.001757269 -0.002695965 -0.000265630 0.003856457 0.005387097 0.005718394 0.062122454 0.013874210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.35002100871 -1046.35006658476 -0.000045576057 -1046.35006663916 -0.000000054397 -1046.35006666322 -0.000000024063 -1046.35006683464 -0.000000171415 -1046.35006683643 -0.000000001788 -1046.35006683660 -0.000000000175 -1046.35006683659 0.000000000010 -1046.35006683663 -0.000000000040 -1046.35006684 9 1.042072970478e+03 -4.594988989974e+03 1.437043917558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -88.107679 -18.732652 -14.043153 -14.027087 -10.005373 -9.973575 -9.948547 -9.925612 -9.917478 -9.907821 -9.905147 -9.903636 -9.902303 -9.899911 -9.896214 -9.895035 -7.709473 -5.731937 -5.727047 -5.719991 -0.946773 -0.860855 -0.857724 -0.788139 -0.765293 -0.702143 -0.676289 -0.669116 -0.662622 -0.630114 -0.576165 -0.561759 -0.530390 -0.515488 -0.507209 -0.485686 -0.471417 -0.462933 -0.428705 -0.412556 -0.403561 -0.397368 -0.389704 -0.373174 -0.365408 -0.355782 -0.355015 -0.347453 -0.342699 -0.337638 -0.327841 -0.316839 -0.309029 -0.288364 -0.284991 -0.254495 -0.224983 -0.217525 -0.204177 -0.200624 -0.152435 -0.061155 -0.033724 -0.022038 -0.011191 0.016291 0.030631 0.045748 0.051094 0.064520 0.091194 0.108353 0.114258 0.120443 0.123582 0.132626 0.135331 0.143932 0.167008 0.167417 0.171404 0.179363 0.192539 0.200029 0.213847 0.221811 0.228129 0.247840 0.255056 0.260456 0.269164 0.271141 0.272440 0.289750 0.290639 0.304748 0.306671 0.315406 0.320936 0.324839 0.338116 0.347320 0.349519 0.354328 0.364188 0.371319 0.384824 0.386935 0.391349 0.400510 0.402821 0.405534 0.420444 0.436244 0.440616 0.443583 0.450848 0.451960 0.460448 0.475297 0.501041 0.502451 0.506868 0.526621 0.534641 0.549863 0.565358 0.579192 0.596435 0.602610 0.613375 0.633114 0.642039 0.656327 0.663819 0.684163 0.705892 0.741012 0.761965 0.774268 0.795511 0.817784 0.824859 0.831837 0.860233 0.897625 0.904743 0.924325 0.930929 0.950895 0.956717 0.970095 0.979251 1.012519 1.014270 1.054356 1.056833 1.086351 1.111707 1.139876 1.161907 1.192639 1.212894 1.234901 1.250070 1.310610 1.358489 1.402399 1.412769 1.457295 1.492546 1.685441 5.104029 5.148259 5.288483 7.544090 22.290711 22.411693 22.442344 22.512791 22.580966 22.586442 22.608607 22.621804 22.711867 22.743335 22.764077 22.797952 31.472102 31.492383 41.547935 191.824837 121.095765 29.117560 22.044822 22.047214 15.958926 15.957596 15.956862 15.954271 15.954590 15.954452 15.955245 15.954512 15.955041 15.954238 15.955614 15.954012 18.391863 17.452639 17.459487 17.471185 2.444828 2.119894 1.885463 1.668594 1.622894 1.626223 1.637179 1.575285 1.976044 1.721319 1.646652 1.450731 1.687182 1.476402 1.559073 1.342018 1.502089 1.350974 1.529064 1.546281 1.092352 1.395597 1.303635 1.235095 1.364202 1.277944 1.173136 1.161535 2.106414 1.547628 1.690727 1.218540 1.587691 1.690039 1.449659 1.596371 1.219012 1.533352 1.596889 2.375150 1.507433 1.659148 1.370061 1.985933 1.848028 1.787862 2.098255 1.232083 1.609710 1.679879 1.308146 1.246685 1.456490 1.244386 1.777632 1.426075 1.348477 1.186979 1.377791 1.062970 1.342823 1.349959 1.511560 1.291709 1.663065 1.679806 1.108484 1.339057 1.715757 1.466672 1.562945 1.291665 1.380674 1.346279 1.650259 1.208708 1.319472 1.575513 1.534200 1.388693 1.610586 1.518343 1.615634 1.506000 1.458514 2.047869 2.201004 1.499624 2.024557 2.083889 1.994048 2.120962 1.964706 2.073066 1.533052 2.494330 1.958105 2.028438 1.618550 2.718030 2.081857 2.431012 2.907800 1.833659 2.771072 2.329033 1.889408 2.809071 2.067998 2.562408 2.659052 2.071547 2.395648 3.081001 2.357261 2.844824 2.325668 2.258884 2.594985 2.684970 2.486810 2.574935 2.935851 2.721862 2.399147 2.721490 3.087689 2.966644 3.023879 2.980310 2.918870 2.815809 2.884426 2.898301 2.937551 2.534175 3.021413 2.750620 2.810515 2.759900 2.709094 3.021821 2.595457 2.836180 2.797191 2.735956 2.963822 3.486051 3.194642 3.451688 3.117843 4.962376 13.840227 13.883198 13.872886 29.857378 57.409849 57.405960 57.402540 57.408687 57.407765 57.405810 57.387437 57.396850 57.394493 57.399186 57.392113 57.381139 80.071025 80.072358 105.846737 495.409133 1.042072970478D+03 PT6492S Fri Sep 1 12:19:21 2017 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 27 28 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.304817 -0.225419 -0.433325 -0.621029 0.393736 -0.293736 0.481000 -0.366031 -0.404234 -0.441262 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22734 0.97814 1.00627 1.08857 0.83837 1.78956 1.80283 1.80343 0.21170 0.21003 0.20996 0.59212 0.75774 0.76521 0.33158 0.73368 0.74905 1.13251 0.85921 0.97236 0.86273 1.31920 1.03026 1.03024 0.44477 0.29191 0.31693 1.15917 0.83109 0.82718 0.73798 0.97124 1.05896 1.08358 0.13353 0.29723 0.34406 1.15900 0.83146 0.81057 0.73742 0.94724 1.10295 1.11103 0.17223 0.36889 0.38096 1.17434 0.81389 0.75443 0.41938 0.89741 0.86581 0.84627 -0.22349 -0.11252 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0.20266 0.49221 0.19016 0.49200 0.18782 0.50376 0.23912 0.50378 0.23896 0.51139 0.27771 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 27 28 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.163391 -0.260118 -0.444018 -0.621742 0.584015 -0.243406 0.475659 -0.378255 -0.411556 -0.466189 -0.357372 -0.250883 -0.038789 -0.289384 0.215522 -0.783301 0.226900 0.221215 0.214631 0.306132 0.237458 0.237481 0.299514 0.317632 0.320186 0.257120 0.257265 0.210895 0.00000 -1.17568774e+00 1.09049014e+00 9.85363270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9883 2.7717 2.5045 4.7839 -58.1680 -100.1382 -102.5186 11.8512 8.9017 7.1786 28.7736 -13.1966 -15.5770 11.8512 8.9017 7.1786 -141.4484 -34.1079 -1.0318 15.6277 60.9272 67.6885 12.4431 -8.0305 5.4156 -27.0223 -5397.5987 -494.4002 -434.3723 197.0644 199.8813 68.8325 -141.3911 153.0559 -151.8270 -1398.2690 -1406.2669 -131.3974 22.8556 73.1706 36.7863 0 -1046.3500668 8.093E-9 1.707E-5 21.3924333,-9.8113335,-11.5810998,8.8111073,6.6181936,5.3371062 C01 [X(C12H12N2O1S1)] -1.1756877 1.0904901 0.9853633 @ 0.000005276 0.000019256 0.000009125 -0.000004140 0.000042528 0.000056817 -0.000026412 0.000018486 0.000019939 -0.000000226 -0.000004867 0.000009617 -0.000001727 -0.000000921 0.000000670 0.000006830 -0.000004554 -0.000020034 0.000015812 0.000002368 0.000006959 -0.000007822 -0.000000901 -0.000006600 -0.000009791 0.000001317 0.000002135 -0.000004899 0.000000697 -0.000003468 0.000000864 0.000003764 0.000002342 0.000021090 -0.000015099 0.000023851 -0.000006590 -0.000023011 -0.000016976 -0.000008036 0.000019133 0.000002404 0.000010648 -0.000063333 -0.000085840 0.000029256 -0.000008173 -0.000011312 -0.000001451 0.000006784 -0.000005340 0.000001402 -0.000010497 0.000008508 -0.000000452 0.000003700 -0.000004432 -0.000004153 -0.000007006 0.000003278 -0.000002031 -0.000005606 0.000000146 0.000004583 -0.000006915 0.000001415 0.000000927 0.000005485 -0.000008063 0.000000869 0.000006837 -0.000005888 -0.000000866 0.000005119 -0.000005265 -0.000004295 0.000002669 0.000008552 -0.000003290 0.000009162 0.000014647 -0.000011376 0.000003576 0.000002811 220.2061999999999 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000153188 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2061999999999 0 1 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4839.inp" -scrdir="/scratch/" chk=000153188-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153188 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000032 0.094667 0.032656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.383737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.5220610913 192 444 192 61 61 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 28 28 28 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 0 0 220.2061999999999 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.233056 0.000000 6.873339 2.350048 0.000000 2.773550 10.688107 9.557081 0.000000 2.872304 5.382810 4.296956 5.344547 0.000000 1.840895 6.736729 5.757952 3.952103 1.461003 0.000000 5.512860 2.995503 1.425438 8.159872 2.872917 4.333818 0.000000 3.176332 5.390229 3.733864 5.922601 1.426047 2.526878 2.455465 0.000000 4.204969 4.279512 3.773839 6.447218 1.427805 2.512776 2.445474 2.433084 0.000000 4.575033 4.393837 2.435454 7.326771 2.467999 3.813904 1.420269 1.404419 2.805877 0.000000 5.350572 2.924656 2.507189 7.763523 2.480556 3.812213 1.421983 2.825564 1.405051 2.447552 0.000000 2.643680 7.351737 6.749554 3.713403 2.592217 1.391957 5.337051 3.859298 3.104781 5.055648 4.509228 0.000000 1.811238 9.328270 8.289870 1.386664 4.024632 2.597012 6.876951 4.753313 5.072180 6.149418 6.405336 2.365104 0.000000 2.655168 8.782181 8.083750 2.511901 3.819151 2.397060 6.660305 4.897954 4.520177 6.210444 5.920418 1.435706 1.394789 0.000000 8.048552 1.267619 1.395763 10.655495 5.317060 6.756033 2.544906 4.989462 4.486323 3.777026 3.085715 7.582246 9.340879 8.977498 0.000000 9.334732 2.444452 2.461945 12.007396 6.707520 8.163685 3.848801 6.191950 5.980429 4.859231 4.590455 9.059031 10.723743 10.436723 1.528652 0.000000 2.704284 6.420363 4.593223 5.461974 2.189026 2.763768 3.439113 1.096453 3.435879 2.158218 3.921844 4.154206 4.465517 4.921283 5.918752 7.010317 0.000000 4.567709 4.692609 4.653008 6.433379 2.187103 2.735431 3.427040 3.432902 1.095144 3.900858 2.150619 2.796267 5.049672 4.219700 5.149983 6.676148 4.354261 0.000000 5.138932 4.905323 2.648454 7.911021 3.455392 4.691007 2.185836 2.165828 3.904063 1.098219 3.445873 6.001961 6.836298 7.062174 4.041478 4.820535 2.470927 4.999070 0.000000 6.333676 2.207183 2.748305 8.624406 3.470470 4.691009 2.173481 3.916892 2.179285 3.434024 1.091362 5.175515 7.246459 6.610337 2.793266 4.311730 5.013110 2.485527 4.345048 0.000000 3.704418 6.931561 6.684402 4.679708 2.931114 2.180317 5.330262 4.335209 2.912370 5.339669 4.265840 1.093156 3.385629 2.216855 7.336808 8.852357 4.848589 2.241149 6.371871 4.724805 0.000000 3.712795 9.492298 8.982285 2.872889 4.785828 3.418448 7.569223 5.941577 5.306379 7.220827 6.709301 2.232753 2.192917 1.092782 9.792483 11.280145 6.008574 4.823409 8.107172 7.291125 2.615656 0.000000 7.115086 3.223595 1.022340 9.863127 4.789402 6.227776 2.076330 3.941996 4.521798 2.540300 3.382587 7.341326 8.662791 8.608115 2.061177 2.526120 4.612834 5.484434 2.304119 3.750618 7.397980 9.563040 0.000000 2.910199 11.099465 9.780535 1.015098 5.717320 4.434578 8.422814 6.065843 6.943472 7.450606 8.189000 4.464555 2.108049 3.411764 10.956252 12.242290 5.437126 7.066500 7.906890 9.116821 5.493540 3.875652 9.985655 0.000000 3.714315 11.369101 10.374389 1.016052 6.105209 4.664334 8.961501 6.807763 7.093995 8.209959 8.453975 4.154390 2.084666 2.775488 11.418459 12.807814 6.416782 6.944892 8.845280 9.250455 4.987883 2.733924 10.734211 1.745184 0.000000 9.966587 2.754645 3.188328 12.607381 7.304078 8.743830 4.503748 6.852316 6.509562 5.551284 5.124054 9.581537 11.310790 10.971977 2.155931 1.103787 7.685916 7.136401 5.539753 4.737850 9.317474 11.783096 3.298851 12.869328 13.386948 0.000000 9.960300 2.750058 3.193448 12.604024 7.309196 8.749006 4.508954 6.859769 6.511819 5.559015 5.125951 9.594149 11.310875 10.980780 2.155810 1.103697 7.695387 7.135664 5.549358 4.736097 9.338948 11.795730 3.306571 12.859076 13.387231 1.776201 0.000000 9.285959 3.369330 2.574913 12.021312 6.844819 8.302697 3.990424 6.110277 6.331980 4.715644 5.006222 9.323738 10.794499 10.649049 2.222148 1.104276 6.794999 7.151478 4.429677 4.949417 9.242252 11.556484 2.184246 12.165415 12.874071 1.794818 1.794928 0.000000 C12H12N2OS 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 0 0 220.2061999999999 AuxInfo=1/0/N:16,8,9,10,11,12,14,15,5,7,6,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28SO1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s5;s7s8;s7s9;s6;s1s4;s12s13;s2s3;s15;s8;s9;s10;s11;s12;s14;s3;s4;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0363155 0.1657375 0.1534254 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= 7750 NPrTT= 39152 LenC2= 6574 LenP2D= 21378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.96414804867 -1046.08074493004 -0.116596881372 -1046.16527113309 -0.084526203052 -1045.55619893788 0.609072195218 -1046.30141662308 -0.745217685206 -1046.34480960137 -0.043392978288 -1046.34967833867 -0.004868737305 -1046.34990347050 -0.000225131823 -1046.34999758952 -0.000094119018 -1046.35001091609 -0.000013326576 -1046.35007120126 -0.000060285167 -1046.35007088079 0.000000320470 -1046.35007137060 -0.000000489805 -1046.35007143490 -0.000000064305 -1046.35007147701 -0.000000042106 -1046.35007147872 -0.000000001711 -1046.35007147875 -0.000000000037 -1046.35007147877 -0.000000000017 -1046.35007147876 0.000000000007 -1046.35007148 19 1.042072829281e+03 -4.594988665018e+03 1.437043703167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 2818572288 MDV= 2646787431 LenX= 2646787431 LenY= 2646750126 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255545. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.19D-15 1.15D-09 XBig12= 1.47D+03 3.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 2.86D+02 4.39D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 1.20D+00 1.35D-01. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 7.42D-04 2.51D-03. 69 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 7.39D-08 3.37D-05. 14 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 4.10D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 9.03D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.907 6.264 158.637 0.019 -0.135 68.750 724.178 8.636 371.580 -0.138 -0.170 101.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.200S Fri Sep 1 12:21:38 2017 -88.10769 -18.73265 -14.04315 -14.02709 -10.00537 -9.97358 -9.94855 -9.92562 -9.91748 -9.90782 -9.90515 -9.90364 -9.90230 -9.89992 -9.89621 -9.89504 -7.70948 -5.73195 -5.72706 -5.72000 -0.94677 -0.86085 -0.85773 -0.78814 -0.76529 -0.70214 -0.67629 -0.66912 -0.66263 -0.63012 -0.57617 -0.56176 -0.53039 -0.51549 -0.50721 -0.48569 -0.47142 -0.46294 -0.42870 -0.41256 -0.40356 -0.39737 -0.38971 -0.37317 -0.36541 -0.35578 -0.35502 -0.34745 -0.34270 -0.33764 -0.32784 -0.31684 -0.30903 -0.28837 -0.28499 -0.25450 -0.22499 -0.21753 -0.20418 -0.20062 -0.15244 -0.06116 -0.03372 -0.02204 -0.01119 0.01629 0.03062 0.04575 0.05109 0.06452 0.09118 0.10835 0.11425 0.12042 0.12358 0.13262 0.13532 0.14392 0.16699 0.16740 0.17140 0.17936 0.19255 0.20001 0.21384 0.22181 0.22811 0.24781 0.25505 0.26043 0.26914 0.27110 0.27243 0.28975 0.29064 0.30476 0.30668 0.31539 0.32093 0.32484 0.33812 0.34728 0.34953 0.35432 0.36419 0.37132 0.38483 0.38696 0.39133 0.40052 0.40283 0.40553 0.42044 0.43624 0.44059 0.44358 0.45085 0.45196 0.46040 0.47530 0.50104 0.50246 0.50687 0.52660 0.53464 0.54988 0.56538 0.57919 0.59643 0.60262 0.61337 0.63310 0.64203 0.65633 0.66382 0.68418 0.70589 0.74101 0.76196 0.77426 0.79552 0.81778 0.82485 0.83185 0.86019 0.89759 0.90471 0.92429 0.93091 0.95089 0.95672 0.97006 0.97923 1.01252 1.01426 1.05434 1.05679 1.08634 1.11169 1.13986 1.16187 1.19257 1.21290 1.23489 1.25006 1.31058 1.35847 1.40243 1.41278 1.45730 1.49255 1.68546 5.10404 5.14827 5.28849 7.54409 22.29071 22.41169 22.44234 22.51279 22.58096 22.58644 22.60860 22.62180 22.71186 22.74333 22.76407 22.79795 31.47210 31.49238 41.54793 191.82483 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 27 28 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.163488 -0.260142 -0.444074 -0.621755 0.583873 -0.243571 0.475733 -0.378053 -0.411628 -0.466260 -0.357284 -0.250908 -0.038807 -0.289266 0.215573 -0.783342 0.226834 0.221245 0.214660 0.306091 0.237519 0.237435 0.299515 0.317631 0.320184 0.257130 0.257276 0.210902 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 S O N N C C C C C C C C C C C C 0.163488 -0.260142 -0.144559 0.016060 0.583873 -0.243571 0.475733 -0.151218 -0.190383 -0.251600 -0.051193 -0.013389 -0.038807 -0.051832 0.215573 -0.058034 0.00000 1.23727373e+00 -1.41831003e+00 -1.92691290e-02 3.78907067e+02 6.26350556e+00 1.58637417e+02 1.89762362e-02 -1.35092512e-01 6.87503600e+01 -5.9005 -2.8588 -0.0009 -0.0006 0.0011 3.5150 21.8654 39.1311 58.9828 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 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|A|A|A|A|A|A 19.8397 39.1296 58.9703 68.3676 81.4196 91.0042 136.6678 155.1712 169.5512 234.1494 272.9251 291.7553 308.0594 348.4320 378.2768 384.0255 405.2863 417.1031 493.0910 519.7546 540.5109 561.3552 581.3173 593.1098 632.1462 633.5973 642.7956 665.4960 714.4669 732.2446 771.1397 817.6848 827.5794 855.8968 866.8337 917.0980 932.1016 938.5460 990.6751 990.9640 1000.7781 1010.9722 1038.7352 1072.4925 1128.1161 1197.2164 1209.4506 1221.5822 1266.1379 1275.6932 1293.5984 1314.2502 1345.3204 1370.1117 1387.4543 1424.7699 1448.3555 1469.5676 1485.6590 1501.6587 1545.2579 1577.0956 1585.2768 1620.1022 1623.3375 1634.5903 2992.9875 3094.4021 3096.8839 3106.7270 3136.4220 3144.2845 3163.3087 3182.2674 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