Gaussian 09 GINC-KIMIK2024 CBGUSER 000237440 EM64L-G09RevD.01 10-Jan-2018 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 228.18029999999987 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18388.inp" -scrdir="/scratch/" chk=000237440.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237440 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 2 3 6 7 8 12 8 17 18 10 11 9 12 19 20 13 21 14 22 16 15 23 15 24 25 26 27 28 1.4637 1.4494 1.7675 1.7267 1.2072 1.2171 1.5046 1.1226 1.1155 1.3993 1.3989 1.5115 1.5152 1.1133 1.1215 1.3975 1.0973 1.3978 1.0999 1.4919 1.3995 1.0891 1.3992 1.0894 1.091 1.0946 1.0987 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 2 2 2 3 3 6 1 1 1 8 8 17 1 1 10 4 4 6 8 8 8 12 12 19 7 7 13 7 7 14 5 5 9 10 10 15 11 11 15 13 13 14 12 12 12 26 26 27 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 3 6 7 6 7 7 8 17 18 17 18 18 10 11 11 6 9 9 12 19 20 19 20 20 13 21 21 14 22 22 9 16 16 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 117.9688 107.2616 109.5401 108.223 109.1382 103.7514 115.7302 111.2875 110.7373 106.2101 108.3637 103.7371 119.4358 120.468 120.0791 121.2304 120.931 117.8378 116.2043 109.2979 107.6363 109.5842 108.9439 104.5188 120.0497 120.037 119.9126 119.9392 120.5835 119.4773 121.6784 122.6344 115.6859 119.8152 120.0289 120.1553 119.9248 119.9027 120.1723 120.188 119.9 119.9119 114.107 112.0169 108.1902 108.3189 107.057 106.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 1 1 17 17 18 18 1 1 11 11 1 1 10 10 4 4 4 6 6 6 8 8 19 19 20 20 7 7 21 21 7 7 22 22 5 5 5 9 9 9 10 10 23 23 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 4 9 4 9 4 9 13 21 13 21 14 22 14 22 12 19 20 12 19 20 5 16 5 16 5 16 15 23 15 23 15 24 15 24 26 27 28 26 27 28 14 25 14 25 13 25 13 25 36.7974 -84.5583 160.6052 -91.4708 147.1736 32.3371 152.6858 31.3301 -83.5064 -134.0988 44.3996 -3.5627 174.9357 111.6326 -69.869 129.845 -50.4685 -106.1134 73.5731 4.8071 -175.5064 179.2391 -0.4619 0.7348 -178.9662 -179.2071 0.8708 -0.7184 179.3595 148.4623 23.8405 -89.1167 -31.2253 -155.847 91.1958 -21.7127 158.7045 102.7623 -76.8204 -143.4442 36.9731 -0.3615 179.9119 179.3399 -0.3867 0.33 -179.8407 -179.7469 0.0824 -140.6116 -17.0821 100.357 38.9668 162.4963 -80.0646 -0.0264 -179.9029 179.6998 -0.1766 0.0421 179.9185 -179.7867 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 7135 LenP2D= 23381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00612 0.00734 0.00764 0.01313 0.01771 0.01825 0.02097 0.02098 0.02106 0.02108 0.02111 0.02113 0.02114 0.02123 0.02427 0.03034 0.04248 0.04626 0.05266 0.06565 0.07183 0.07507 0.07919 0.09111 0.09248 0.10804 0.12583 0.13130 0.13856 0.14741 0.15761 0.15990 0.16000 0.16000 0.16019 0.16049 0.16069 0.16824 0.18060 0.19349 0.21983 0.22009 0.23120 0.23778 0.24270 0.25018 0.25097 0.25395 0.25971 0.28410 0.30382 0.31116 0.31429 0.31757 0.32316 0.32455 0.33073 0.33581 0.33734 0.33913 0.33993 0.34406 0.34762 0.34894 0.35029 0.35243 0.41365 0.41926 0.45382 0.45744 0.45832 0.48547 0.52995 0.55985 0.91025 0.94314 1.00611 RFO step: Lambda=-5.82669845D-07. 1 2 3 0.00136844 0.00000157 0.00000000 0.00000127 0.00000027 0.00000027 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 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 A47 A48 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 D63 3.10254 3.08504 3.73680 3.58905 2.38029 2.38668 2.86709 2.08475 2.07835 2.65146 2.65533 2.88256 2.90427 2.09287 2.09666 2.67349 2.06998 2.67337 2.07014 2.86370 2.67368 2.06886 2.67538 2.06881 2.06982 2.08723 2.08038 2.09294 2.09937 1.89291 1.89403 1.87723 1.88074 1.79600 1.99050 1.79486 1.80696 1.91450 1.95564 1.99511 2.03577 2.07436 2.17258 2.08532 2.11754 2.08029 2.05731 1.88263 1.87813 1.91074 1.86549 1.86015 2.04833 2.09767 2.13709 2.04414 2.12137 2.11767 2.13989 2.12928 2.01397 2.09613 2.08818 2.09887 2.09927 2.08513 2.09878 2.10585 2.08880 2.08852 1.95412 1.93099 1.87305 1.92477 1.87657 1.90214 0.69026 -1.38136 2.81991 -1.60565 2.60592 0.52400 2.69449 0.62287 -1.45905 -2.37438 0.73548 -0.07509 3.03476 1.90539 -1.26794 2.23128 -0.91946 -2.04973 1.08272 0.18567 -2.96507 3.11567 -0.01163 0.00780 -3.11950 -3.11892 0.02053 -0.01175 3.12770 2.55103 0.37761 -1.62315 -0.58124 -2.75467 1.52776 -0.29133 2.86060 1.86807 -1.26318 -2.40686 0.74507 0.00055 -3.13890 3.12750 -0.01195 0.00739 -3.13651 -3.13207 0.00722 -2.45624 -0.30157 1.77167 0.67509 2.82976 -1.38019 -0.00435 3.14133 3.13509 -0.00242 0.00023 3.13774 -3.13905 -0.00154 -0.00004 -0.00021 0.00027 0.00000 0.00007 0.00008 -0.00002 -0.00005 -0.00008 0.00006 0.00006 -0.00002 0.00000 0.00006 -0.00015 0.00007 0.00000 0.00005 0.00000 -0.00004 0.00006 0.00002 0.00008 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00006 0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00006 0.00006 -0.00008 0.00000 0.00003 0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00025 0.00146 -0.00021 0.00003 0.00002 -0.00008 0.00010 0.00020 -0.00006 -0.00007 -0.00005 0.00003 0.00003 0.00019 -0.00012 0.00003 -0.00011 0.00004 0.00007 -0.00009 -0.00004 -0.00009 -0.00003 -0.00006 -0.00010 -0.00002 -0.00003 -0.00017 -0.00018 0.00022 0.00003 0.00030 -0.00021 -0.00042 0.00020 -0.00038 0.00021 0.00063 -0.00035 0.00014 0.00000 -0.00014 -0.00021 0.00023 -0.00002 0.00000 0.00020 0.00013 -0.00061 0.00035 -0.00006 0.00008 0.00002 -0.00009 0.00010 -0.00010 0.00000 -0.00019 0.00007 0.00012 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00004 0.00006 -0.00031 0.00001 0.00021 -0.00001 0.00053 0.00036 0.00082 0.00086 0.00069 0.00114 0.00061 0.00044 0.00089 -0.00032 -0.00033 -0.00016 -0.00017 -0.00010 -0.00011 0.00019 0.00046 0.00033 0.00060 0.00053 0.00079 0.00008 0.00003 0.00009 0.00003 -0.00006 -0.00011 -0.00006 -0.00012 0.00013 0.00079 0.00070 -0.00014 0.00052 0.00043 -0.00084 -0.00010 -0.00110 -0.00036 -0.00129 -0.00055 -0.00008 -0.00007 -0.00002 -0.00001 0.00003 -0.00005 0.00009 0.00001 -0.00082 -0.00075 -0.00091 -0.00156 -0.00148 -0.00165 0.00005 0.00005 0.00004 0.00004 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00025 0.00167 -0.00011 0.00006 0.00005 -0.00023 -0.00016 -0.00031 0.00012 0.00013 -0.00012 -0.00001 0.00021 -0.00051 0.00016 -0.00002 0.00011 0.00000 -0.00016 0.00014 0.00005 0.00017 0.00003 0.00006 0.00002 0.00004 0.00005 0.00007 0.00018 -0.00015 0.00027 -0.00008 -0.00036 0.00012 -0.00087 -0.00008 0.00036 0.00031 0.00002 0.00016 -0.00021 0.00006 0.00009 -0.00033 0.00025 -0.00032 -0.00028 0.00027 -0.00005 0.00049 -0.00010 -0.00004 0.00015 -0.00010 0.00000 -0.00001 0.00001 -0.00016 0.00000 0.00016 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00019 -0.00008 -0.00019 0.00004 -0.00001 0.00004 -0.00042 -0.00037 -0.00002 -0.00083 -0.00078 -0.00043 -0.00068 -0.00064 -0.00028 -0.00037 0.00004 -0.00045 -0.00004 -0.00034 0.00006 -0.00105 -0.00038 -0.00182 -0.00115 -0.00126 -0.00059 0.00039 0.00041 -0.00003 -0.00001 -0.00043 -0.00046 0.00001 -0.00002 0.00212 0.00266 0.00278 0.00144 0.00198 0.00209 0.00013 0.00061 -0.00053 -0.00006 -0.00041 0.00007 0.00010 0.00007 0.00008 0.00006 -0.00005 0.00010 -0.00002 0.00013 -0.00210 -0.00197 -0.00208 -0.00257 -0.00244 -0.00255 -0.00014 -0.00008 -0.00011 -0.00006 0.00011 0.00005 -0.00004 -0.00009 -0.00013 -0.00050 0.00313 -0.00033 0.00009 0.00007 -0.00031 -0.00006 -0.00010 0.00006 0.00006 -0.00017 0.00002 0.00025 -0.00032 0.00004 0.00001 0.00000 0.00003 -0.00009 0.00006 0.00001 0.00008 0.00000 0.00001 -0.00008 0.00003 0.00002 -0.00011 0.00000 0.00007 0.00030 0.00022 -0.00057 -0.00030 -0.00067 -0.00046 0.00058 0.00094 -0.00032 0.00030 -0.00020 -0.00009 -0.00012 -0.00010 0.00023 -0.00032 -0.00008 0.00040 -0.00066 0.00084 -0.00016 0.00003 0.00016 -0.00019 0.00010 -0.00011 0.00001 -0.00036 0.00007 0.00027 0.00000 -0.00002 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00023 -0.00003 -0.00049 0.00005 0.00020 0.00003 0.00011 -0.00001 0.00080 0.00003 -0.00009 0.00071 -0.00007 -0.00020 0.00061 -0.00069 -0.00029 -0.00061 -0.00021 -0.00045 -0.00005 -0.00086 0.00008 -0.00149 -0.00056 -0.00073 0.00020 0.00048 0.00044 0.00006 0.00002 -0.00049 -0.00057 -0.00006 -0.00014 0.00226 0.00346 0.00348 0.00130 0.00250 0.00253 -0.00070 0.00051 -0.00163 -0.00041 -0.00170 -0.00048 0.00002 0.00000 0.00006 0.00004 -0.00001 0.00006 0.00006 0.00013 -0.00292 -0.00271 -0.00299 -0.00413 -0.00392 -0.00420 -0.00009 -0.00003 -0.00007 -0.00001 0.00008 0.00003 0.00001 -0.00004 3.10241 3.08454 3.73994 3.58872 2.38038 2.38676 2.86678 2.08469 2.07825 2.65152 2.65539 2.88239 2.90430 2.09312 2.09634 2.67353 2.06999 2.67337 2.07017 2.86362 2.67374 2.06887 2.67545 2.06881 2.06983 2.08715 2.08040 2.09296 2.09927 1.89291 1.89411 1.87753 1.88095 1.79543 1.99021 1.79419 1.80650 1.91507 1.95658 1.99479 2.03607 2.07416 2.17249 2.08520 2.11744 2.08052 2.05699 1.88255 1.87854 1.91008 1.86633 1.85999 2.04837 2.09783 2.13689 2.04424 2.12126 2.11768 2.13953 2.12935 2.01425 2.09614 2.08816 2.09889 2.09922 2.08516 2.09880 2.10586 2.08880 2.08852 1.95436 1.93096 1.87256 1.92482 1.87677 1.90217 0.69037 -1.38137 2.82071 -1.60562 2.60582 0.52472 2.69441 0.62267 -1.45844 -2.37506 0.73519 -0.07570 3.03454 1.90495 -1.26799 2.23042 -0.91938 -2.05122 1.08216 0.18494 -2.96486 3.11614 -0.01119 0.00786 -3.11948 -3.11942 0.01996 -0.01181 3.12757 2.55329 0.38107 -1.61967 -0.57994 -2.75216 1.53029 -0.29203 2.86111 1.86645 -1.26360 -2.40856 0.74459 0.00056 -3.13890 3.12755 -0.01191 0.00737 -3.13645 -3.13201 0.00735 -2.45917 -0.30428 1.76868 0.67095 2.82584 -1.38439 -0.00443 3.14130 3.13502 -0.00244 0.00031 3.13776 -3.13903 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000043 0.006098 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.106790e-06 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 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 2 3 6 7 8 12 8 17 18 10 11 9 12 19 20 13 21 14 22 16 15 23 15 24 25 26 27 28 1.6418 1.6325 1.9774 1.8992 1.2596 1.263 1.5172 1.1032 1.0998 1.4031 1.4051 1.5254 1.5369 1.1075 1.1095 1.4148 1.0954 1.4147 1.0955 1.5154 1.4149 1.0948 1.4157 1.0948 1.0953 1.1045 1.1009 1.1075 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A47 A48 2 2 2 3 3 6 1 1 1 8 8 17 1 1 10 4 4 6 8 8 8 12 12 19 7 7 13 7 7 14 5 5 9 10 10 15 11 11 15 13 13 14 12 12 12 26 26 27 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 3 6 7 6 7 7 8 17 18 17 18 18 10 11 11 6 9 9 12 19 20 19 20 20 13 21 21 14 22 22 9 16 16 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 120.2852 108.4557 108.5201 107.5573 107.7583 102.9031 114.0474 102.8379 103.5312 109.6925 112.05 114.3116 116.6408 118.8521 124.4798 119.4799 121.3263 119.1917 117.8751 107.8665 107.6091 109.4774 106.8845 106.5787 117.3608 120.1878 122.446 117.1208 121.5455 121.3336 122.6066 121.9985 115.3922 120.0996 119.6437 120.2565 120.2795 119.4692 120.2512 120.6565 119.6796 119.6636 111.963 110.6376 107.3179 110.2812 107.5195 108.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 1 1 17 17 18 18 1 1 11 11 1 1 10 10 4 4 4 6 6 6 8 8 19 19 20 20 7 7 21 21 7 7 22 22 5 5 5 9 9 9 10 10 23 23 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 4 9 4 9 4 9 13 21 13 21 14 22 14 22 12 19 20 12 19 20 5 16 5 16 5 16 15 23 15 23 15 24 15 24 26 27 28 26 27 28 14 25 14 25 13 25 13 39.5489 -79.1462 161.569 -91.9969 149.308 30.0232 154.3827 35.6877 -83.5971 -136.0417 42.1397 -4.3025 173.8788 109.171 -72.6477 127.8428 -52.6811 -117.4407 62.0354 10.6382 -169.8857 178.5145 -0.6664 0.447 -178.734 -178.7011 1.1763 -0.6732 179.2042 146.1634 21.6354 -92.9998 -33.3027 -157.8307 87.5342 -16.692 163.9001 107.0328 -72.3752 -137.9028 42.6893 0.0313 -179.8458 179.1924 -0.6847 0.4233 -179.7086 -179.4544 0.4137 -140.7323 -17.2784 101.5093 38.6796 162.1335 -79.0788 -0.2491 179.9849 179.6273 -0.1388 0.0129 179.779 -179.8541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.18029999999987 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463722 0.000000 1.449448 2.496675 0.000000 3.755571 4.095927 4.137614 0.000000 3.357326 2.981353 4.753641 3.931127 0.000000 1.767474 2.608028 2.612877 2.367412 2.817686 0.000000 1.726705 2.610490 2.592964 5.086208 3.686974 2.748891 0.000000 2.774318 2.984604 3.476772 1.207192 2.874830 1.504607 4.087202 0.000000 3.237211 2.704550 4.166808 2.370181 2.390417 2.583116 4.529837 1.511508 0.000000 2.704530 3.763067 2.894635 6.023673 5.060578 3.742974 1.399317 5.167511 5.792863 0.000000 2.718077 3.088523 3.884997 5.611589 3.149686 3.336769 1.398885 4.523871 4.694562 2.424279 0.000000 3.313309 2.540975 4.586575 3.628552 1.217069 2.972835 4.111353 2.569678 1.515233 5.495734 3.849649 0.000000 4.006400 4.925706 4.289505 7.227946 5.825432 4.898064 2.422690 6.357009 6.935428 1.397464 2.800256 6.436077 0.000000 4.015011 4.430891 5.011469 6.887968 4.269820 4.594568 2.421273 5.845274 6.047392 2.797881 1.397818 5.101468 2.426035 0.000000 4.520553 5.193945 5.172181 7.602297 5.497258 5.245863 2.794006 6.642065 7.041146 2.419955 2.421396 6.269418 1.399467 1.399229 0.000000 4.186408 2.982944 5.390187 4.892677 2.380190 4.304573 4.912272 3.879348 2.545827 6.275068 4.537178 1.491878 7.150154 5.684732 6.896721 0.000000 2.413512 3.095095 3.509707 2.969520 2.240132 1.122644 2.755872 2.113588 2.916057 3.842750 2.888310 2.840933 4.756771 4.024236 4.828903 4.244747 0.000000 2.400962 3.540704 2.720063 2.483645 3.830279 1.115524 3.182066 2.136774 3.505994 3.817320 3.959669 4.057847 4.949284 5.059711 5.476252 5.411556 1.760539 0.000000 4.332180 3.788063 5.189605 2.536828 3.006860 3.477373 5.604064 2.153178 1.113252 6.869807 5.685194 2.160113 7.992127 6.999201 8.046031 2.948041 3.707776 4.270983 0.000000 3.219112 2.428954 3.908685 2.879266 3.210227 3.081261 4.712418 2.137644 1.121478 5.897714 5.057687 2.158002 7.123457 6.444487 7.354532 2.652250 3.670121 3.959047 1.767209 0.000000 2.851499 4.032539 2.466467 6.019214 5.726195 3.940824 2.167817 5.299107 6.054450 1.097325 3.418795 6.009371 2.164820 3.895164 3.414806 6.810756 4.303552 3.816931 7.125971 6.033037 0.000000 2.885330 2.843557 4.260675 5.266333 2.191628 3.231144 2.175357 4.123498 4.020013 3.424944 1.099851 2.949140 3.900072 2.162545 3.415206 3.592011 2.659405 4.072641 4.929098 4.478722 4.332148 0.000000 4.863733 5.849378 4.890810 8.035729 6.893393 5.765534 3.409815 7.240148 7.904268 2.159245 3.889345 7.483776 1.089096 3.413333 2.162393 8.199218 5.695271 5.672843 8.966101 8.047583 2.489722 4.989154 0.000000 4.876385 5.097596 5.988419 7.485400 4.426219 5.302267 3.408178 6.427351 6.478711 3.887298 2.158486 5.350261 3.413791 1.089421 2.162629 5.812469 4.581792 5.842948 7.342879 6.955732 4.984570 2.482173 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74088 1.22761 0.97452 1.00664 1.14363 0.43264 1.80050 1.79987 1.80043 0.20776 0.20832 0.20740 0.76052 0.74681 0.76043 0.40145 0.39873 0.29249 1.13249 0.85913 0.94681 1.03686 1.10950 1.19343 1.11893 0.35981 0.45835 0.38627 1.13252 0.85906 0.95511 1.02850 1.21589 1.12451 1.07506 0.44515 0.38058 0.34852 1.13248 0.85916 0.97914 0.83839 1.31870 0.95663 1.12171 0.38220 0.31777 0.22781 1.13241 0.85925 0.96653 0.85955 1.03492 1.04310 1.34063 0.27987 0.28017 0.44043 1.17412 0.81396 0.71559 0.79778 0.90532 0.88615 0.96355 0.14112 0.12272 0.31438 1.17420 0.81386 0.74700 0.51302 0.89352 0.88485 0.90648 -0.07209 0.16709 0.04733 1.17457 0.81389 0.79502 0.29152 0.91132 0.69713 0.87621 0.03169 0.13749 0.02353 1.17420 0.81408 0.72757 0.67725 0.90766 0.93749 0.87186 0.20053 0.21434 0.06282 1.17438 0.81403 0.75496 0.54675 0.90615 0.81244 0.89893 -0.03872 0.21516 0.20771 1.17437 0.81397 0.75629 0.53464 0.97260 0.79352 0.85546 0.15775 0.14117 0.01192 1.17465 0.81377 0.80307 0.29457 0.75562 0.76109 0.94043 0.04565 0.06201 0.02188 1.17439 0.81413 0.75714 0.51499 0.94226 0.80911 0.87005 0.12158 0.15397 0.04597 1.17438 0.81411 0.75698 0.52117 0.91575 0.81593 0.88999 -0.05103 0.21153 0.18100 1.17442 0.81411 0.76047 0.52886 0.94299 0.79608 0.87015 0.08388 0.16208 0.08408 1.17415 0.81428 0.72746 0.72091 0.92763 0.92899 0.90383 0.20717 0.22928 0.17394 0.48175 0.18053 0.49217 0.17446 0.49920 0.23174 0.49146 0.22264 0.50687 0.20243 0.50387 0.19148 0.51661 0.23690 0.51647 0.23654 0.51680 0.24044 0.51035 0.25290 0.50735 0.24722 0.49381 0.21356 2.0714 -1.8222 3.5674 4.5097 -80.6092 -109.4515 -110.4214 -5.1090 -5.6051 -0.4038 19.5515 -9.2908 -10.2607 -5.1090 -5.6051 -0.4038 54.6365 122.8431 147.3492 18.2807 43.5147 62.9515 42.6686 36.0472 39.7000 0.9517 -2782.6760 -688.7158 -1436.8485 -125.1869 -274.7877 -119.1760 52.1501 -336.0153 -12.1968 -674.1114 -806.0297 -352.8790 -67.1046 -72.8092 -112.7621 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641795 0.000000 1.632533 2.839721 0.000000 3.943760 4.420026 4.372286 0.000000 3.610818 3.255599 5.167845 4.067209 0.000000 1.977432 2.943000 2.919426 2.401956 2.932722 0.000000 1.899243 2.878109 2.857211 5.392955 4.028503 3.032267 0.000000 2.942314 3.274644 3.745564 1.259594 2.964877 1.517198 4.369409 0.000000 3.394824 2.935566 4.457961 2.431307 2.459478 2.624162 4.823116 1.525385 0.000000 2.822335 4.013601 3.043009 6.247490 5.389752 3.961863 1.403093 5.383799 6.037501 0.000000 2.856064 3.270978 4.146559 5.927799 3.504712 3.595610 1.405139 4.797829 4.977137 2.485019 0.000000 3.557860 2.808652 4.991028 3.719530 1.262978 3.081561 4.479426 2.623157 1.536876 5.843277 4.208758 0.000000 4.142917 5.172246 4.450076 7.472268 6.175295 5.126877 2.407239 6.590908 7.201082 1.414752 2.850480 6.806402 0.000000 4.164245 4.625620 5.257810 7.207077 4.638565 4.849202 2.405852 6.124010 6.346161 2.846244 1.414684 5.481592 2.459440 0.000000 4.667959 5.417162 5.376871 7.885880 5.859936 5.488442 2.769246 6.900468 7.327850 2.451737 2.454671 6.651166 1.414852 1.415749 0.000000 4.480679 3.232448 5.865920 4.990591 2.433093 4.468994 5.350562 3.955860 2.579893 6.726140 4.947514 1.515407 7.630784 6.137862 7.376738 0.000000 2.469156 3.235998 3.718915 3.102428 2.260862 1.103204 2.890391 2.155686 2.913291 3.962013 3.035573 2.846307 4.906311 4.197974 4.998128 4.276542 0.000000 2.477406 3.783614 2.849873 2.558641 3.961802 1.099817 3.346446 2.182740 3.554681 3.916310 4.140726 4.165814 5.076098 5.245918 5.636846 5.559999 1.850865 0.000000 4.478008 3.996048 5.438773 2.551646 3.092586 3.498299 5.902444 2.142416 1.107498 7.109836 5.999180 2.173387 8.262945 7.337523 8.357313 2.937992 3.747130 4.313974 0.000000 3.260534 2.507827 4.116652 2.953801 3.222642 3.085034 4.900805 2.140510 1.109503 6.052413 5.210024 2.140910 7.293014 6.617029 7.529265 2.675721 3.583594 3.952686 1.777292 0.000000 2.904262 4.246390 2.508374 6.163578 5.992688 4.093514 2.171219 5.445253 6.230593 1.095388 3.462661 6.291928 2.205502 3.940960 3.459846 7.205960 4.365407 3.844682 7.283665 6.138449 0.000000 2.985454 2.955019 4.512425 5.601990 2.578878 3.470012 2.187489 4.403048 4.309559 3.472157 1.095471 3.312452 3.945813 2.193898 3.455208 3.968282 2.791649 4.251327 5.271068 4.615891 4.355349 0.000000 4.997522 6.103731 5.016939 8.257828 7.239420 5.982511 3.405184 7.461244 8.162723 2.175374 3.945252 7.852833 1.094795 3.450823 2.182052 8.690524 5.843313 5.784948 9.222763 8.219402 2.544093 5.040582 0.000000 5.029099 5.271152 6.249527 7.828429 4.794021 5.556610 3.403596 6.719389 6.791393 3.941003 2.173404 5.731116 3.450626 1.094769 2.182782 6.256394 4.765963 6.046002 7.713281 7.135567 5.035706 2.522999 4.354225 0.000000 5.763197 6.473601 6.430534 8.916952 6.762394 6.529379 3.864548 7.945432 8.364493 3.441575 3.443660 7.617556 2.176269 2.176903 1.095302 8.297164 5.982368 6.644208 9.376520 8.593169 4.367661 4.358622 2.508835 2.509364 0.000000 5.213452 3.955210 6.453737 5.083559 3.262469 5.064406 6.298820 4.242781 2.729796 7.651143 6.000402 2.183675 8.630075 7.222788 8.441193 1.104516 5.006098 6.114685 2.701507 2.721766 8.041908 5.043075 9.674542 7.355925 9.379251 0.000000 5.160382 3.964486 6.652325 5.831858 2.592275 5.131934 5.699476 4.777765 3.504004 7.092675 5.030135 2.164350 7.830131 6.046398 7.377524 1.100887 4.724036 6.229598 3.800825 3.744869 7.705914 3.967510 8.914137 5.970700 8.205668 1.809660 0.000000 4.099048 2.606827 5.389777 5.332302 3.006491 4.568509 4.992203 4.232534 2.959727 6.307306 4.703795 2.126571 7.236492 5.907200 7.063576 1.107535 4.507271 5.632318 3.539811 2.672928 6.741408 3.836739 8.264772 6.114719 7.999936 1.784120 1.797744 0.000000 0.7590672 0.3214124 0.2699505 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= 189 189 189 189 189 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 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= 7021 LenP2D= 22750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.09D-03 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.48678203170 -1123.67342677352 -0.186644741824 -1123.89929507679 -0.225868303265 -1122.41859511760 1.480699959194 -1123.94113375536 -1.522538637763 -1124.08009824345 -0.138964488091 -1124.08672534651 -0.006627103060 -1124.08733903158 -0.000613685066 -1124.08748886358 -0.000149832005 -1124.08751514567 -0.000026282090 -1124.08734116664 0.000173979032 -1124.08734107284 0.000000093798 -1124.08734159025 -0.000000517411 -1124.08734164484 -0.000000054590 -1124.08734168634 -0.000000041498 -1124.08734168874 -0.000000002404 -1124.08734168885 -0.000000000110 -1124.08734168888 -0.000000000023 -1124.08734168887 0.000000000006 -1124.08734169 19 1.121720709799e+03 -5.223465448798e+03 1.686954149518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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. 8.14933119e-01 -7.16914195e-01 1.40350888e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035059347 -0.101337981 0.014955540 -0.111803682 0.060226620 0.115146218 0.053250265 0.113393032 -0.141342135 -0.026228014 -0.022087921 -0.069154257 0.044864979 -0.053286091 0.014881988 -0.000241258 -0.071330116 -0.030812095 0.054735752 -0.018762441 0.031156439 0.011191489 0.018448330 0.054454992 -0.017204938 0.012458783 -0.001686585 0.000761846 0.010366301 -0.016980843 -0.017742834 -0.005564456 0.007863811 -0.041451654 0.042435896 -0.008966392 0.006839564 0.001731695 -0.000791254 -0.001029453 -0.003718899 0.006055435 0.010175912 -0.003274937 0.005047270 -0.000933014 0.011993664 0.016746652 -0.003231359 0.014318886 0.001486345 -0.001996120 0.011075030 0.005031733 0.003919583 -0.001476640 -0.001205216 0.002174660 -0.008138374 0.001932567 -0.002034192 -0.000538212 0.000404517 0.002065726 0.000666324 -0.000972969 0.003067803 0.001288076 -0.001623201 -0.000991588 -0.001896796 0.002727167 0.002625603 -0.000938121 0.001489250 -0.006076699 0.000563610 -0.003915546 0.001432115 -0.003661291 0.001150695 -0.001199840 -0.002953971 -0.003080125 0.141342135 0.035810515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.17299375268 -1124.17301618587 -0.000022433193 -1124.17300938041 0.000006805462 -1124.17301739328 -0.000008012865 -1124.17301762854 -0.000000235269 -1124.17301765238 -0.000000023832 -1124.17301766764 -0.000000015267 -1124.17301766919 -0.000000001545 -1124.17301766922 -0.000000000033 -1124.17301766923 -0.000000000005 -1124.17301767 10 1.119682508696e+03 -5.094996997017e+03 1.624347816030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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 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 -88.299649 -18.784344 -18.777264 -18.771215 -18.770558 -10.023304 -10.018138 -9.970875 -9.959374 -9.945673 -9.944755 -9.940679 -9.940597 -9.939955 -9.932077 -9.908924 -7.891683 -5.911597 -5.909727 -5.908637 -0.981689 -0.973772 -0.971739 -0.883282 -0.816120 -0.746639 -0.730482 -0.712232 -0.709223 -0.670646 -0.633341 -0.582491 -0.560477 -0.532055 -0.504331 -0.490966 -0.462486 -0.454467 -0.443235 -0.439204 -0.436216 -0.423512 -0.415617 -0.409534 -0.406238 -0.395061 -0.387789 -0.376168 -0.365386 -0.359569 -0.354179 -0.349649 -0.340038 -0.338828 -0.321823 -0.268485 -0.261917 -0.258189 -0.248017 -0.245021 -0.243437 -0.231540 -0.220145 -0.117210 -0.088527 -0.083606 -0.071018 -0.061417 -0.022977 -0.014362 -0.002572 0.068640 0.078934 0.092217 0.100545 0.102586 0.109589 0.114540 0.118098 0.121779 0.126133 0.141754 0.146134 0.151441 0.161789 0.176534 0.182088 0.198459 0.202441 0.212543 0.220167 0.230925 0.238905 0.248767 0.257775 0.260493 0.269056 0.275642 0.297379 0.301443 0.311736 0.317396 0.322417 0.330367 0.335239 0.347338 0.356298 0.367998 0.372308 0.379654 0.385369 0.391020 0.397698 0.411299 0.418008 0.423977 0.435029 0.438548 0.447501 0.454113 0.472881 0.494268 0.506832 0.535585 0.550012 0.571899 0.574219 0.582332 0.588506 0.613523 0.626505 0.659036 0.668077 0.685510 0.694596 0.713592 0.728636 0.756283 0.762098 0.783363 0.792458 0.824359 0.838073 0.844628 0.877926 0.883605 0.888214 0.897729 0.924694 0.931018 0.937044 0.977009 0.990626 1.001709 1.010138 1.038284 1.070196 1.090184 1.109610 1.127403 1.163424 1.171719 1.201620 1.242923 1.251393 1.314298 1.327766 1.422856 1.462171 1.536326 1.637521 1.677284 5.072847 5.129273 5.152823 7.379695 22.257176 22.360207 22.452396 22.503227 22.522708 22.581332 22.605618 22.609383 22.614877 22.643275 22.743891 41.420910 41.440003 41.509366 41.530177 191.621314 121.098054 29.116850 29.116863 29.119187 29.119019 15.957394 15.957993 15.953461 15.952718 15.954583 15.954778 15.956278 15.955725 15.956227 15.953539 15.954440 18.405915 17.468223 17.473694 17.476094 2.586986 2.632568 2.643125 2.843760 1.543194 1.787365 1.733627 1.619360 1.578579 1.561004 2.203290 1.491506 1.773632 1.704475 1.251649 1.680958 1.304385 1.383707 1.586951 1.440407 1.571419 1.329554 1.546259 1.321451 1.807877 1.878653 2.023038 1.319858 1.524673 1.297228 1.472499 1.525727 1.765320 1.394152 1.800131 1.262703 1.431689 1.922412 2.246922 2.251009 2.209705 2.325590 2.361825 2.450239 2.025438 2.024620 1.422402 2.434929 2.632750 2.622806 2.647403 1.730854 1.367507 1.296581 1.233875 1.394853 1.195605 1.269064 1.259348 1.457893 1.209969 1.365613 1.379937 1.299583 1.309394 1.127088 1.389034 1.125255 1.403126 1.541687 1.362196 1.405793 1.435621 1.332416 1.331397 1.368505 1.417494 1.407728 1.738331 1.721625 1.662691 1.891491 1.626824 1.702944 1.732663 1.608938 1.612344 2.098385 1.873487 1.909125 1.849571 2.250143 1.943602 2.197462 1.846159 2.158605 2.225034 1.916423 1.846703 1.829927 2.735418 2.830208 2.710247 2.472177 2.299993 2.177387 2.509944 2.285024 3.375164 2.103929 1.951658 2.319159 2.406852 2.541843 2.827092 2.627823 2.558390 2.713031 2.612679 2.772888 2.633049 2.583716 2.715028 2.704325 2.891771 2.852536 2.920554 2.805511 2.981866 2.948652 2.978483 2.996180 3.143052 2.951882 3.092724 3.003438 2.663815 2.629488 2.643916 2.704279 2.695518 2.784134 2.737138 2.736348 2.783140 2.931111 2.862563 4.409200 3.216256 4.652469 5.137644 5.229763 13.863349 13.850729 13.853953 29.744078 57.407259 57.417644 57.405791 57.406992 57.405958 57.390005 57.394242 57.380139 57.395623 57.395009 57.382717 105.855587 105.853739 105.844205 105.843847 495.390346 1.119682508696D+03 PT2522.400S 2018-01-10T02:22:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O C C C C C C C C C C C H H H H H H H H H H H H 1.089368 -0.601585 -0.564909 -0.133980 -0.236849 -0.834705 -0.075264 0.247615 -0.587792 -0.291778 -0.211685 0.327250 -0.203572 -0.229809 -0.217115 -0.807638 0.337720 0.333374 0.269064 0.285899 0.290694 0.304647 0.246483 0.246993 0.242762 0.236750 0.245432 0.292630 0.00000 -10.02330 -10.01814 -9.97087 -9.95937 -9.94567 -9.94476 -9.94068 -9.94060 -9.93996 -9.93208 -9.90892 -7.89168 -5.91160 -5.90973 -5.90864 -0.98169 -0.97377 -0.97174 -0.88328 -0.81612 -0.74664 -0.73048 -0.71223 -0.70922 -0.67065 -0.63334 -0.58249 -0.56048 -0.53205 -0.50433 -0.49097 -0.46249 -0.45447 -0.44323 -0.43920 -0.43622 -0.42351 -0.41562 -0.40953 -0.40624 -0.39506 -0.38779 -0.37617 -0.36539 -0.35957 -0.35418 -0.34965 -0.34004 -0.33883 -0.32182 -0.26848 -0.26192 -0.25819 -0.24802 -0.24502 -0.24344 -0.23154 -0.22015 -0.11721 -0.08853 -0.08361 -0.07102 -0.06142 -0.02298 -0.01436 -0.00257 0.06864 0.07893 0.09222 0.10055 0.10259 0.10959 0.11454 0.11810 0.12178 0.12613 0.14175 0.14613 0.15144 0.16179 0.17653 0.18209 0.19846 0.20244 0.21254 0.22017 0.23093 0.23890 0.24877 0.25778 0.26049 0.26906 0.27564 0.29738 0.30144 0.31174 0.31740 0.32242 0.33037 0.33524 0.34734 0.35630 0.36800 0.37231 0.37965 0.38537 0.39102 0.39770 0.41130 0.41801 0.42398 0.43503 0.43855 0.44750 0.45411 0.47288 0.49427 0.50683 0.53559 0.55001 0.57190 0.57422 0.58233 0.58851 0.61352 0.62651 0.65904 0.66808 0.68551 0.69460 0.71359 0.72864 0.75628 0.76210 0.78336 0.79246 0.82436 0.83807 0.84463 0.87793 0.88361 0.88821 0.89773 0.92469 0.93102 0.93704 0.97701 0.99063 1.00171 1.01014 1.03828 1.07020 1.09018 1.10961 1.12740 1.16342 1.17172 1.20162 1.24292 1.25139 1.31430 1.32777 1.42286 1.46217 1.53633 1.63752 1.67728 5.07285 5.12927 5.15282 7.37970 22.25718 22.36021 22.45240 22.50323 22.52271 22.58133 22.60562 22.60938 22.61488 22.64327 22.74389 41.42091 41.44000 41.50937 41.53018 191.62131 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|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 -88.29965 -18.78434 -18.77726 -18.77121 -18.77056 -10.02330 -10.01814 -9.97087 -9.95937 -9.94567 -9.94476 -9.94068 -9.94060 -9.93996 -9.93208 -9.90892 -7.89168 -5.91160 -5.90973 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0.29309 0.22636 0.47498 -0.05198 -0.03953 0.31308 0.01848 0.01487 0.07768 -0.79173 0.27205 2.32310 0.48508 -0.80605 -0.77958 0.18888 -0.05104 -0.07290 0.09417 0.16203 0.11439 -0.11528 -0.04847 -0.07395 0.01715 -0.01520 0.00288 -0.04166 -0.00181 -0.07994 -0.06056 -0.00251 0.00099 0.01096 -0.01873 -0.12433 0.06681 -0.00846 -0.00349 -0.00401 0.00328 -0.00505 -0.01210 -0.00770 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.22737 0.97785 1.00537 1.13201 0.62917 1.79742 1.79708 1.79667 0.20921 0.20960 0.20848 0.70412 0.69525 0.70308 0.46027 0.46884 0.34415 1.13283 0.85896 0.97313 1.02276 1.07407 1.17057 1.02399 0.41414 0.48150 0.40759 1.13287 0.85890 0.97997 1.01860 1.18830 1.10199 0.96838 0.48034 0.43231 0.37000 1.13258 0.85908 0.98306 0.86589 1.31245 0.94921 1.09036 0.40357 0.33407 0.24459 1.13252 0.85918 0.97152 0.87980 1.01981 1.01801 1.33664 0.29742 0.29131 0.44975 1.17440 0.81391 0.72920 0.80235 0.88458 0.79520 0.95391 0.13349 0.14139 0.28091 1.17447 0.81389 0.75073 0.56265 0.82874 0.85210 0.88328 -0.03692 0.17240 0.02316 1.17467 0.81394 0.79641 0.32535 0.89911 0.68282 0.85753 0.02595 0.14600 0.01557 1.17422 0.81411 0.72749 0.68371 0.90971 0.94007 0.86084 0.19969 0.20922 0.05984 1.17440 0.81407 0.75625 0.55229 0.89524 0.80540 0.91080 -0.04898 0.21299 0.21151 1.17439 0.81404 0.75680 0.54559 0.96292 0.78928 0.86021 0.15287 0.15443 0.02698 1.17475 0.81386 0.80236 0.33518 0.74319 0.74138 0.92387 0.06030 0.07367 0.03067 1.17443 0.81415 0.75834 0.52479 0.93406 0.79384 0.87186 0.12161 0.16638 0.04346 1.17443 0.81415 0.75856 0.52671 0.90444 0.80131 0.89386 -0.05584 0.21639 0.17829 1.17444 0.81416 0.75981 0.53091 0.93591 0.78705 0.87244 0.08678 0.17983 0.07324 1.17419 0.81429 0.72756 0.72464 0.91668 0.92765 0.89976 0.19154 0.22115 0.17140 0.49267 0.17506 0.50002 0.18840 0.50032 0.22745 0.49430 0.21757 0.50464 0.19628 0.50559 0.19545 0.51361 0.24136 0.51352 0.24148 0.51417 0.24586 0.50604 0.26155 0.50534 0.24445 0.49636 0.22009 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 O O O C C C C C C C C C C C H H H H H H H H H H H H 0.893031 -0.559531 -0.531654 -0.174869 -0.255966 -0.709342 -0.024491 0.262642 -0.578906 -0.283962 -0.237507 0.300776 -0.202908 -0.212305 -0.214567 -0.768863 0.332275 0.311571 0.272231 0.288139 0.299085 0.298962 0.245029 0.245000 0.239968 0.232409 0.250209 0.283544 0.00000 8.13064525e-01 -8.00729134e-01 1.48135600e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0666 -2.0353 3.7652 4.7529 -77.5367 -112.1088 -111.4883 -6.1800 -5.9450 -0.5942 22.8412 -11.7309 -11.1103 -6.1800 -5.9450 -0.5942 51.0885 119.7903 155.2662 17.5544 39.1254 66.4326 44.6599 33.9287 40.5715 0.8857 -3072.2721 -743.6331 -1527.2315 -151.9499 -291.4322 -132.4573 66.4196 -344.0556 -4.5509 -757.3864 -886.6753 -378.8539 -70.7343 -68.8561 -122.5753 0 -1124.1730177 7.985E-9 7.529E-5 16.9818959,-8.7216403,-8.2602556,-4.5947002,-4.4199868,-0.4417492 C01 [X(C11H12O4S1)] 0.8130645 -0.8007291 1.481356 @ 0.000114178 0.000339489 -0.000044233 0.000032886 -0.000008255 -0.000028826 -0.000042800 -0.000117369 0.000168173 -0.000043814 -0.000004958 -0.000054673 0.000046469 -0.000073960 -0.000017906 -0.000155334 -0.000272529 -0.000165283 -0.000024467 0.000034512 -0.000031774 0.000095631 -0.000010013 0.000115667 0.000026802 0.000176116 0.000003442 -0.000027462 0.000029431 -0.000054360 -0.000052601 -0.000019259 0.000021292 0.000008909 0.000166659 0.000039563 0.000055984 0.000012163 -0.000018273 -0.000031445 -0.000021479 0.000062899 0.000037917 -0.000004779 0.000012540 -0.000027463 -0.000068093 -0.000030742 0.000052634 0.000049190 -0.000026751 -0.000023975 -0.000024870 0.000083796 -0.000049289 -0.000045618 -0.000025825 -0.000033942 -0.000156498 -0.000035546 0.000017410 -0.000001804 0.000005212 -0.000001905 0.000010406 0.000005018 0.000013885 0.000009153 0.000000497 -0.000001408 -0.000000453 0.000012779 0.000015008 0.000001534 0.000015430 -0.000011628 0.000023298 -0.000003006 -0.000014363 -0.000019028 0.000006564 0.000024184 -0.000002987 -0.000015673 228.18029999999987 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237440 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000237440-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237440 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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| 0.000306 0.000095 0.050912 0.019037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.531299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.7936370561 192 444 192 63 63 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641795 0.000000 1.632533 2.839721 0.000000 3.943759 4.420026 4.372285 0.000000 3.610818 3.255600 5.167845 4.067209 0.000000 1.977432 2.943001 2.919426 2.401956 2.932722 0.000000 1.899244 2.878109 2.857211 5.392955 4.028503 3.032267 0.000000 2.942314 3.274645 3.745563 1.259593 2.964877 1.517198 4.369410 0.000000 3.394824 2.935566 4.457961 2.431307 2.459478 2.624162 4.823116 1.525385 0.000000 2.822335 4.013601 3.043010 6.247490 5.389753 3.961863 1.403093 5.383799 6.037501 0.000000 2.856064 3.270977 4.146559 5.927799 3.504712 3.595610 1.405138 4.797829 4.977136 2.485019 0.000000 3.557860 2.808653 4.991028 3.719530 1.262979 3.081560 4.479427 2.623158 1.536876 5.843278 4.208758 0.000000 4.142918 5.172246 4.450076 7.472268 6.175295 5.126878 2.407239 6.590909 7.201082 1.414752 2.850480 6.806403 0.000000 4.164245 4.625619 5.257809 7.207076 4.638565 4.849202 2.405851 6.124010 6.346160 2.846244 1.414684 5.481592 2.459440 0.000000 4.667960 5.417162 5.376872 7.885880 5.859936 5.488443 2.769246 6.900468 7.327851 2.451738 2.454672 6.651166 1.414852 1.415749 0.000000 4.480679 3.232448 5.865919 4.990591 2.433093 4.468993 5.350562 3.955860 2.579892 6.726140 4.947514 1.515407 7.630784 6.137861 7.376738 0.000000 2.469156 3.235998 3.718915 3.102428 2.260862 1.103204 2.890391 2.155687 2.913291 3.962013 3.035573 2.846308 4.906312 4.197974 4.998129 4.276542 0.000000 2.477406 3.783615 2.849873 2.558640 3.961802 1.099818 3.346446 2.182740 3.554681 3.916310 4.140726 4.165815 5.076098 5.245918 5.636847 5.559999 1.850866 0.000000 4.478007 3.996049 5.438773 2.551647 3.092585 3.498299 5.902444 2.142416 1.107498 7.109837 5.999180 2.173387 8.262946 7.337522 8.357313 2.937991 3.747130 4.313974 0.000000 3.260534 2.507828 4.116652 2.953802 3.222643 3.085034 4.900805 2.140510 1.109504 6.052414 5.210024 2.140910 7.293015 6.617029 7.529266 2.675720 3.583594 3.952687 1.777292 0.000000 2.904263 4.246390 2.508374 6.163577 5.992688 4.093515 2.171219 5.445253 6.230592 1.095387 3.462660 6.291928 2.205503 3.940959 3.459846 7.205959 4.365407 3.844682 7.283665 6.138449 0.000000 2.985453 2.955018 4.512424 5.601989 2.578878 3.470011 2.187489 4.403048 4.309559 3.472157 1.095472 3.312452 3.945813 2.193898 3.455209 3.968281 2.791649 4.251327 5.271068 4.615891 4.355349 0.000000 4.997523 6.103731 5.016939 8.257828 7.239420 5.982511 3.405184 7.461244 8.162723 2.175373 3.945252 7.852833 1.094795 3.450822 2.182052 8.690524 5.843313 5.784948 9.222763 8.219403 2.544093 5.040582 0.000000 5.029099 5.271152 6.249528 7.828429 4.794021 5.556610 3.403596 6.719390 6.791393 3.941003 2.173405 5.731116 3.450627 1.094770 2.182782 6.256394 4.765964 6.046003 7.713281 7.135568 5.035707 2.522999 4.354226 0.000000 5.763197 6.473601 6.430534 8.916951 6.762393 6.529379 3.864548 7.945432 8.364492 3.441574 3.443660 7.617556 2.176269 2.176903 1.095302 8.297164 5.982367 6.644207 9.376520 8.593168 4.367660 4.358622 2.508834 2.509364 0.000000 5.213451 3.955210 6.453737 5.083559 3.262469 5.064405 6.298821 4.242781 2.729797 7.651144 6.000402 2.183675 8.630076 7.222788 8.441194 1.104516 5.006098 6.114685 2.701506 2.721766 8.041908 5.043075 9.674542 7.355925 9.379250 0.000000 5.160383 3.964486 6.652326 5.831858 2.592276 5.131934 5.699477 4.777765 3.504004 7.092675 5.030135 2.164350 7.830131 6.046398 7.377525 1.100888 4.724036 6.229599 3.800825 3.744869 7.705914 3.967510 8.914137 5.970700 8.205668 1.809661 0.000000 4.099049 2.606827 5.389777 5.332303 3.006492 4.568509 4.992204 4.232535 2.959728 6.307306 4.703795 2.126571 7.236493 5.907200 7.063576 1.107535 4.507271 5.632319 3.539811 2.672928 6.741408 3.836739 8.264772 6.114719 7.999935 1.784120 1.797744 0.000000 C11H12O4S 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,13,14,10,11,9,6,12,8,7,5,4,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:28SO1O1O1O1CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s8;s7;s7;s5s9;s10;s11;s13s14;s12;s6;s6;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7590672 0.3214124 0.2699505 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= 7021 LenP2D= 22750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.09D-03 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= 188 188 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.50885745253 -1123.60675955459 -0.097902102064 -1123.61638037626 -0.009620821666 -1121.01140145223 2.604978924029 -1123.98023071289 -2.968829260662 -1123.93322228281 0.047008430084 -1123.98117649753 -0.047954214717 -1124.15590907760 -0.174732580075 -1124.16802815125 -0.012119073646 -1124.17265817635 -0.004630025103 -1124.17304417752 -0.000386001167 -1124.17310377401 -0.000059596489 -1124.17311889436 -0.000015120354 -1124.17310102786 0.000017866499 -1124.17309513812 0.000005889744 -1124.17310170427 -0.000006566153 -1124.17310167181 0.000000032459 -1124.17310186058 -0.000000188772 -1124.17310188094 -0.000000020359 -1124.17310188254 -0.000000001596 -1124.17310188254 -0.000000000004 -1124.17310188256 -0.000000000019 -1124.17310188254 0.000000000018 -1124.17310188 23 1.119682151320e+03 -5.094996113173e+03 1.624347222914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255482. 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= 9.34D-15 1.15D-09 XBig12= 3.74D+02 5.84D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 1.80D+02 3.31D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 5.65D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 2.95D-04 1.55D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 4.94D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 5.13D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 1.02D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.237 -6.951 154.943 6.306 -1.371 105.167 355.015 -3.860 353.018 13.076 -6.369 232.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.300S 2018-01-10T02:29:51.000+01:00 -88.29967 -18.78434 -18.77727 -18.77125 -18.77056 -10.02331 -10.01814 -9.97088 -9.95938 -9.94567 -9.94476 -9.94068 -9.94060 -9.93996 -9.93208 -9.90892 -7.89170 -5.91161 -5.90974 -5.90865 -0.98169 -0.97378 -0.97174 -0.88329 -0.81612 -0.74664 -0.73049 -0.71224 -0.70922 -0.67065 -0.63335 -0.58249 -0.56048 -0.53206 -0.50434 -0.49097 -0.46249 -0.45447 -0.44324 -0.43921 -0.43622 -0.42351 -0.41562 -0.40954 -0.40624 -0.39506 -0.38779 -0.37617 -0.36539 -0.35957 -0.35418 -0.34965 -0.34004 -0.33883 -0.32183 -0.26849 -0.26193 -0.25820 -0.24803 -0.24503 -0.24345 -0.23154 -0.22015 -0.11721 -0.08853 -0.08361 -0.07102 -0.06143 -0.02301 -0.01438 -0.00257 0.06864 0.07893 0.09222 0.10055 0.10258 0.10958 0.11454 0.11809 0.12177 0.12613 0.14174 0.14613 0.15144 0.16179 0.17653 0.18208 0.19844 0.20243 0.21253 0.22017 0.23091 0.23889 0.24876 0.25778 0.26051 0.26904 0.27564 0.29738 0.30137 0.31168 0.31739 0.32241 0.33038 0.33523 0.34731 0.35629 0.36801 0.37231 0.37962 0.38536 0.39101 0.39775 0.41129 0.41801 0.42399 0.43499 0.43846 0.44754 0.45413 0.47285 0.49420 0.50683 0.53559 0.55003 0.57189 0.57423 0.58234 0.58850 0.61352 0.62643 0.65903 0.66807 0.68550 0.69457 0.71362 0.72863 0.75626 0.76208 0.78336 0.79245 0.82435 0.83805 0.84463 0.87792 0.88360 0.88821 0.89771 0.92468 0.93100 0.93704 0.97702 0.99058 1.00169 1.01014 1.03827 1.07019 1.09018 1.10961 1.12740 1.16342 1.17172 1.20160 1.24293 1.25140 1.31428 1.32773 1.42286 1.46218 1.53632 1.63750 1.67728 5.07284 5.12924 5.15283 7.37969 22.25717 22.36020 22.45239 22.50323 22.52270 22.58133 22.60562 22.60938 22.61487 22.64327 22.74389 41.42089 41.43999 41.50937 41.53017 191.62130 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 O O O C C C C C C C C C C C H H H H H H H H H H H H 0.892694 -0.559400 -0.531608 -0.174864 -0.255889 -0.709166 -0.024458 0.262572 -0.578827 -0.284153 -0.237460 0.300522 -0.202901 -0.212238 -0.214571 -0.768799 0.332237 0.311564 0.272222 0.288153 0.299163 0.299014 0.245033 0.244987 0.239981 0.232410 0.250219 0.283562 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 O O O C C C C C C C C C C C 0.892694 -0.559400 -0.531608 -0.174864 -0.255889 -0.065365 -0.024458 0.262572 -0.018452 0.015010 0.061554 0.300522 0.042132 0.032749 0.025409 -0.002607 0.00000 -1.00993379e+00 1.50693237e+00 -4.53821396e-01 2.04236717e+02 -6.95109432e+00 1.54943262e+02 6.30560656e+00 -1.37090440e+00 1.05166833e+02 -3.4316 -0.0024 -0.0021 0.0003 4.1683 6.9425 32.9214 42.5020 53.7986 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 32.7699 42.4668 53.7756 68.3747 80.5062 98.6465 136.7226 146.1424 159.8968 196.2937 201.6944 233.6875 246.2449 279.9383 329.3344 343.9024 365.3049 403.3013 405.2445 423.8103 449.0750 494.7589 526.6790 591.2290 601.0484 601.9098 655.7197 691.4750 761.6649 776.0830 786.9414 835.0495 852.4445 854.8871 884.7703 934.0660 940.1141 976.1707 978.2779 987.7804 1007.1791 1007.8723 1022.8045 1047.0206 1080.3426 1122.1846 1172.6897 1173.9400 1177.2255 1184.9554 1228.5498 1244.0925 1309.7348 1312.1961 1359.1399 1365.8805 1383.0638 1390.9536 1436.4195 1445.7393 1453.9686 1455.2348 1575.7450 1603.0842 1608.0779 1625.5383 2981.6166 2985.5851 3035.1714 3043.1911 3074.2484 3124.6733 3138.4913 3146.3179 3151.8121 3152.8174 3163.4222 3174.7231 4.8767 4.5416 7.5680 3.8023 5.2998 6.9231 5.1100 1.2066 3.8071 6.3839 5.2571 4.4115 7.9215 3.7262 5.3959 3.7518 5.1632 3.5734 4.9276 2.0754 6.6107 3.8774 4.3046 3.8114 4.2621 5.4436 7.1104 2.4514 1.4395 3.6834 9.1758 2.0736 2.6018 1.2618 2.8505 3.6301 1.3541 4.4778 2.1706 1.4001 1.5266 3.1240 1.8262 2.0861 1.5673 1.2951 1.8983 1.0834 1.5530 1.1358 1.4848 1.7163 1.2877 1.9200 1.1236 1.2385 8.1792 1.1071 2.2434 1.0739 1.0737 1.9307 5.7039 6.8407 9.9502 7.5813 1.0560 1.0415 1.0558 1.0959 1.0956 1.1009 1.0859 1.0887 1.1084 1.0938 1.0970 1.1017 0.0031 0.0048 0.0129 0.0105 0.0202 0.0397 0.0563 0.0152 0.0573 0.1449 0.1260 0.1419 0.2830 0.1720 0.3448 0.2614 0.4060 0.3424 0.4768 0.2196 0.7855 0.5592 0.7035 0.7850 0.9072 1.1620 1.8013 0.6906 0.4920 1.3071 3.3479 0.8519 1.1139 0.5433 1.3147 1.8661 0.7051 2.5140 1.2239 0.8049 0.9124 1.8697 1.1256 1.3474 1.0778 0.9609 1.5381 0.8797 1.2680 0.9396 1.3204 1.5652 1.3015 1.9478 1.2229 1.3613 9.2181 1.2620 2.7272 1.3224 1.3374 2.4090 8.3443 10.3576 15.1600 11.8030 5.5314 5.4697 5.7307 5.9799 6.1005 6.3329 6.3022 6.3496 6.4871 6.4061 6.4680 6.5420 0.8841 1.6140 1.1032 4.3841 8.9993 4.1460 3.0617 1.5780 3.3893 6.1337 6.3567 4.7274 12.2956 2.4898 6.7303 4.5516 6.8048 4.0876 6.8138 0.8905 52.2400 47.6939 58.2139 12.1544 4.3737 1.8668 5.5335 31.1339 75.7754 19.1632 43.3973 3.1686 2.4840 1.2920 38.5473 70.3436 3.0546 0.6026 5.8211 0.6632 0.2255 0.9664 5.3362 22.4448 4.9563 4.4670 61.7027 6.0370 92.9781 1.2945 20.5975 75.8053 3.0349 75.6232 49.3643 83.6631 5.6559 75.1054 17.9452 29.1966 10.1515 20.2294 5.2514 0.5057 176.9272 101.5967 0.8786 3.0800 8.4847 3.6937 13.2208 10.6681 2.2903 11.4138 5.7641 0.6409 3.3920 31.3964 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 0.02 -0.04 0.12 -0.01 0.05 0.06 0.04 -0.10 -0.04 -0.03 0.17 0.04 -0.01 -0.04 0.09 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.00 0.02 -0.07 0.03 0.01 -0.08 -0.12 -0.12 0.03 0.14 0.14 -0.02 -0.01 -0.01 -0.14 -0.15 -0.14 -0.03 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