Gaussian 09 GINC-KIMIK2063 CBGUSER 000269609 EM64L-G09RevD.01 27-Feb-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 244.17969999999985 0 1 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32708.inp" -scrdir="/scratch/" chk=000269609.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269609 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 32 16 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 31.9720718 15.9949146 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 0 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 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 2 2 3 4 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 17 3 5 6 17 8 16 10 16 8 9 11 12 14 15 12 13 13 18 19 20 16 21 22 23 24 25 26 27 1.7424 1.4275 1.4275 1.7282 1.3554 1.4581 1.3558 1.1983 1.418 1.4496 1.4182 1.4101 1.3615 1.4906 1.3882 1.4243 1.3782 1.0921 1.0909 1.087 1.4393 1.0914 1.101 1.101 1.1005 1.1047 1.1047 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 8 1 8 8 9 2 2 7 7 7 14 3 3 12 7 7 13 8 8 10 10 10 11 9 9 16 9 9 9 22 22 23 2 2 4 1 1 1 25 25 26 1 1 1 1 1 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 16 10 9 11 11 7 12 12 14 15 15 12 13 13 13 18 18 10 19 19 11 20 20 16 21 21 22 23 24 23 24 24 4 14 14 25 26 27 26 27 27 106.0647 106.0657 94.9946 121.6656 112.0586 112.0589 121.0285 123.8578 118.2517 117.4573 124.291 122.1558 115.205 122.6392 119.3989 119.6778 120.9233 124.0777 113.8569 122.0654 121.3863 119.1016 119.5121 117.2771 118.3614 124.3615 119.1747 118.6979 122.1273 123.2107 122.1612 114.6281 111.463 111.462 112.7709 107.5418 106.6392 106.6392 111.2386 115.9543 132.807 113.3304 113.3302 113.6011 105.0572 105.3447 105.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 17 3 3 3 5 5 5 6 6 6 16 16 8 8 1 1 9 9 11 11 8 8 11 11 8 8 9 9 2 2 7 7 7 7 15 15 7 7 7 14 14 14 3 3 13 13 3 3 12 12 7 7 18 18 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 3 3 3 17 17 17 17 17 17 17 17 17 8 8 16 16 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 10 10 10 25 26 27 25 26 27 25 26 27 7 12 4 14 12 13 2 12 2 12 14 15 14 15 13 18 13 18 10 19 10 19 16 21 16 21 22 23 24 22 23 24 8 19 8 19 11 20 11 20 10 20 10 20 2 4 2 4 -65.3351 65.3142 179.9898 -59.8104 59.8015 179.9954 -169.3908 -49.7789 70.4151 49.7712 169.3831 -70.423 -0.0185 179.9768 179.9451 0.0457 -0.0186 179.985 -0.0101 179.995 179.999 0.004 0.0091 -179.9823 179.9994 0.008 -0.0051 179.9973 -179.9955 0.007 -179.995 0.0053 0.0002 -179.9995 0.0211 -179.9857 -179.9876 0.0056 60.072 -60.0975 179.9876 -119.9192 119.9113 -0.0036 -179.9999 -0.0001 -0.0037 179.996 179.9992 -0.0018 0.0027 -179.9983 0.0019 -179.997 179.9995 0.0005 -0.0476 -179.9197 179.9588 0.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6983 LenP2D= 22867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.00D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00735 0.00890 0.01320 0.01408 0.01536 0.01712 0.01807 0.01900 0.01982 0.02027 0.02062 0.02082 0.02109 0.02132 0.02145 0.02206 0.02273 0.05150 0.06348 0.07070 0.07274 0.07287 0.07591 0.11818 0.13886 0.14510 0.15314 0.15966 0.16000 0.16000 0.16000 0.16002 0.16007 0.16020 0.16025 0.18778 0.19383 0.22258 0.23091 0.23548 0.23927 0.24787 0.24845 0.25000 0.25007 0.25026 0.25356 0.26485 0.28977 0.33165 0.33194 0.33310 0.33531 0.33575 0.33590 0.33644 0.34576 0.34651 0.34755 0.35159 0.35385 0.37054 0.38317 0.39523 0.40741 0.42073 0.43441 0.46627 0.48669 0.50133 0.51138 0.53793 0.68092 1.06562 1.06754 RFO step: Lambda=-3.43100072D-06. 1 2 3 0.00151517 0.00000135 0.00000000 0.00001179 0.00001175 0.00001175 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 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 3.63212 3.05110 3.05112 3.58936 2.63506 2.76731 2.66077 2.35142 2.69841 2.75811 2.69184 2.66551 2.61285 2.85828 2.66020 2.69327 2.64584 2.06814 2.06526 2.06520 2.75360 2.06623 2.09052 2.09052 2.08170 2.07343 2.07343 2.07668 1.91775 1.91781 1.58316 2.10111 1.93728 1.93728 2.11724 2.09546 2.06986 2.04759 2.16573 2.12432 2.02278 2.13608 2.07893 2.09736 2.10690 2.17742 1.99059 2.11518 2.12206 2.08609 2.07503 2.06434 2.06804 2.15081 2.08112 2.07975 2.12232 2.16248 2.11493 2.00577 1.94054 1.94054 1.93897 1.87055 1.88525 1.88525 2.03645 2.01354 2.23320 1.84640 1.84639 1.84307 1.96865 1.97248 1.97248 -1.17569 1.17430 3.14091 -1.04634 1.04621 3.14152 -2.99507 -0.90252 1.19280 0.90245 2.99500 -1.19287 -0.00004 3.14158 3.14127 0.00011 -0.00153 3.14018 -0.00002 3.14154 -3.14157 0.00000 0.00000 -3.14156 3.14155 -0.00002 -0.00005 -3.14159 3.14159 0.00005 -3.14158 0.00016 0.00004 -3.14140 0.00008 -3.14149 -3.14154 0.00008 1.04130 -1.04141 3.14153 -2.10027 2.10020 -0.00003 -3.14150 -0.00006 -0.00003 3.14141 3.14146 -0.00013 -0.00002 3.14157 0.00006 -3.14153 -3.14159 0.00001 -0.00014 -3.14124 3.14144 0.00033 0.00079 -0.00038 -0.00037 -0.00043 0.00016 -0.00019 -0.00038 0.00035 0.00003 0.00004 0.00011 -0.00005 0.00008 0.00008 0.00007 0.00015 -0.00001 0.00000 0.00007 0.00007 0.00028 0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00005 -0.00006 0.00002 -0.00004 -0.00004 0.00004 0.00011 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00014 -0.00015 -0.00002 0.00002 -0.00001 0.00010 -0.00004 -0.00005 0.00008 -0.00010 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00025 -0.00004 -0.00021 0.00005 0.00005 -0.00004 -0.00006 0.00001 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00238 -0.00005 -0.00004 -0.00111 0.00027 -0.00047 -0.00092 0.00026 0.00017 0.00035 0.00037 0.00006 0.00019 0.00024 0.00007 0.00088 -0.00003 0.00011 0.00023 0.00024 0.00094 0.00011 0.00023 0.00023 0.00024 -0.00010 -0.00010 -0.00023 0.00005 0.00007 -0.00044 0.00082 -0.00041 -0.00041 0.00067 0.00044 0.00007 -0.00018 0.00011 -0.00027 0.00001 0.00026 -0.00014 -0.00025 0.00039 0.00054 0.00032 -0.00086 -0.00028 0.00018 0.00010 0.00035 -0.00040 0.00005 0.00070 -0.00064 -0.00006 0.00022 -0.00038 0.00016 0.00025 0.00025 -0.00006 -0.00036 -0.00005 -0.00005 0.00194 -0.00052 -0.00120 -0.00051 -0.00051 0.00042 -0.00029 0.00041 0.00041 -0.00076 0.00046 -0.00015 0.00042 -0.00043 0.00000 0.00062 -0.00024 0.00019 0.00025 -0.00061 -0.00018 0.00009 0.00013 0.00050 -0.00031 -0.00035 -0.00032 0.00010 0.00006 0.00004 -0.00001 -0.00005 -0.00013 0.00002 -0.00005 0.00000 0.00003 -0.00007 -0.00004 -0.00003 0.00001 0.00001 0.00005 -0.00019 -0.00012 -0.00012 -0.00005 -0.00002 0.00010 0.00004 -0.00010 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00037 -0.00055 0.00030 -0.00062 0.00239 -0.00043 -0.00041 -0.00121 0.00017 -0.00102 -0.00083 0.00011 -0.00024 -0.00011 0.00006 -0.00019 -0.00010 -0.00008 0.00013 -0.00015 -0.00013 -0.00011 0.00002 0.00004 0.00016 0.00000 -0.00006 -0.00007 -0.00010 0.00006 0.00006 0.00008 0.00016 0.00021 -0.00019 -0.00014 -0.00002 -0.00002 -0.00035 -0.00003 -0.00001 -0.00015 0.00017 0.00022 -0.00020 -0.00002 -0.00011 0.00014 -0.00003 -0.00020 0.00046 -0.00026 0.00018 -0.00002 -0.00017 0.00024 -0.00001 -0.00023 0.00001 -0.00026 0.00025 -0.00021 0.00007 0.00013 -0.00019 -0.00020 -0.00009 0.00011 0.00020 0.00020 -0.00036 0.00046 -0.00010 0.00077 0.00077 -0.00015 -0.00065 -0.00026 -0.00027 -0.00063 -0.00050 -0.00056 -0.00002 -0.00001 -0.00001 -0.00011 -0.00010 -0.00011 0.00013 0.00013 0.00013 -0.00001 0.00004 0.00001 0.00001 -0.00118 -0.00112 0.00004 -0.00001 0.00003 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00010 0.00002 0.00014 0.00005 -0.00003 0.00001 -0.00008 -0.00009 0.00003 -0.00002 -0.00004 0.00008 0.00003 0.00007 -0.00006 -0.00001 -0.00013 -0.00008 -0.00010 -0.00002 -0.00003 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00003 0.00005 0.00005 0.00477 -0.00047 -0.00046 -0.00232 0.00044 -0.00149 -0.00175 0.00037 -0.00007 0.00023 0.00043 -0.00013 0.00009 0.00016 0.00019 0.00074 -0.00016 0.00000 0.00025 0.00028 0.00110 0.00011 0.00017 0.00017 0.00014 -0.00004 -0.00004 -0.00014 0.00022 0.00028 -0.00063 0.00067 -0.00043 -0.00043 0.00034 0.00041 0.00004 -0.00033 0.00028 -0.00005 -0.00019 0.00024 -0.00025 -0.00010 0.00036 0.00034 0.00078 -0.00111 -0.00010 0.00016 -0.00006 0.00059 -0.00041 -0.00018 0.00071 -0.00090 0.00019 0.00003 -0.00032 0.00028 0.00006 0.00005 -0.00015 -0.00025 0.00015 0.00014 0.00150 -0.00011 -0.00139 0.00025 0.00025 0.00027 -0.00095 0.00014 0.00014 -0.00139 -0.00004 -0.00071 0.00040 -0.00044 -0.00002 0.00050 -0.00034 0.00008 0.00037 -0.00047 -0.00005 0.00008 0.00016 0.00051 -0.00030 -0.00153 -0.00144 0.00014 0.00005 0.00007 -0.00002 -0.00011 -0.00014 -0.00003 -0.00006 -0.00001 0.00004 -0.00008 -0.00003 -0.00006 0.00011 0.00003 0.00020 -0.00014 -0.00016 -0.00011 -0.00013 -0.00011 0.00013 0.00002 -0.00014 0.00011 -0.00001 0.00009 -0.00008 -0.00001 -0.00018 -0.00011 -0.00014 -0.00002 -0.00005 0.00003 0.00006 -0.00002 0.00001 0.00034 -0.00058 0.00035 -0.00057 3.63689 3.05063 3.05066 3.58704 2.63550 2.76582 2.65903 2.35179 2.69834 2.75835 2.69226 2.66538 2.61294 2.85844 2.66040 2.69400 2.64567 2.06814 2.06551 2.06548 2.75470 2.06633 2.09069 2.09069 2.08184 2.07339 2.07339 2.07653 1.91797 1.91809 1.58253 2.10178 1.93685 1.93685 2.11757 2.09587 2.06991 2.04727 2.16601 2.12427 2.02259 2.13632 2.07867 2.09726 2.10725 2.17775 1.99137 2.11406 2.12196 2.08626 2.07496 2.06493 2.06763 2.15063 2.08183 2.07885 2.12251 2.16252 2.11461 2.00605 1.94060 1.94059 1.93882 1.87030 1.88540 1.88539 2.03794 2.01343 2.23181 1.84665 1.84664 1.84334 1.96771 1.97262 1.97262 -1.17708 1.17426 3.14019 -1.04594 1.04577 3.14151 -2.99456 -0.90285 1.19288 0.90282 2.99452 -1.19293 0.00003 -3.14145 -3.14140 -0.00019 -0.00307 3.13874 0.00012 -3.14159 -3.14150 -0.00003 -0.00010 3.14148 3.14152 -0.00008 -0.00005 -3.14155 3.14151 0.00002 3.14155 0.00027 0.00007 -3.14121 -0.00006 3.14154 3.14153 -0.00005 1.04119 -1.04128 3.14156 -2.10041 2.10031 -0.00004 -3.14141 -0.00015 -0.00004 3.14122 3.14135 -0.00027 -0.00004 3.14152 0.00009 -3.14147 3.14158 0.00002 0.00021 3.14137 -3.14139 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000787 0.000116 0.006448 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344103e-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 2 2 3 4 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 17 3 5 6 17 8 16 10 16 8 9 11 12 14 15 12 13 13 18 19 20 16 21 22 23 24 25 26 27 1.922 1.6146 1.6146 1.8994 1.3944 1.4644 1.408 1.2443 1.4279 1.4595 1.4245 1.4105 1.3827 1.5125 1.4077 1.4252 1.4001 1.0944 1.0929 1.0929 1.4571 1.0934 1.1063 1.1063 1.1016 1.0972 1.0972 1.0989 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 A47 3 3 3 5 5 6 8 1 8 8 9 2 2 7 7 7 14 3 3 12 7 7 13 8 8 10 10 10 11 9 9 16 9 9 9 22 22 23 2 2 4 1 1 1 25 25 26 1 1 1 1 1 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 16 10 9 11 11 7 12 12 14 15 15 12 13 13 13 18 18 10 19 19 11 20 20 16 21 21 22 23 24 23 24 24 4 14 14 25 26 27 26 27 27 109.879 109.8823 90.7087 120.3848 110.9979 110.998 121.3086 120.0613 118.5945 117.3184 124.0871 121.7148 115.8967 122.3885 119.1137 120.1701 120.7163 124.7567 114.0526 121.1907 121.5852 119.5244 118.8904 118.2778 118.4897 123.2324 119.2394 119.1608 121.5998 123.9012 121.1766 114.9221 111.1848 111.1849 111.0947 107.1745 108.0169 108.0169 116.6798 115.3671 127.9531 105.7907 105.7905 105.6002 112.7955 113.0148 113.0147 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 6 17 3 3 3 5 5 5 6 6 6 16 16 8 8 1 1 9 9 11 11 8 8 11 11 8 8 9 9 2 2 7 7 7 7 15 15 7 7 7 14 14 14 3 3 13 13 3 3 12 12 7 7 18 18 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 3 3 3 17 17 17 17 17 17 17 17 17 8 8 16 16 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 10 10 10 25 26 27 25 26 27 25 26 27 7 12 4 14 12 13 2 12 2 12 14 15 14 15 13 18 13 18 10 19 10 19 16 21 16 21 22 23 24 22 23 24 8 19 8 19 11 20 11 20 10 20 10 20 2 4 2 -67.3621 67.2827 179.9606 -59.951 59.9433 179.9961 -171.6047 -51.7104 68.3424 51.7064 171.6006 -68.3466 -0.0024 -180.0009 -180.0182 0.0066 -0.0879 179.9188 -0.0012 -180.0028 -179.9987 -0.0002 0.0002 180.0017 179.9975 -0.0011 -0.0027 -179.9997 180.0 0.0029 180.0009 0.0094 0.0024 -179.9891 0.0046 180.0058 180.0031 0.0043 59.6619 -59.6687 179.9966 -120.3366 120.3328 -0.0019 -179.9946 -0.0036 -0.0018 179.9893 179.9925 -0.0077 -0.001 179.9987 0.0033 -179.9964 180.0004 0.0006 -0.0078 180.0203 -180.009 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.17969999999985 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267690 0.000000 1.742409 4.756807 0.000000 7.350151 2.197269 6.952091 0.000000 1.427454 5.121946 2.539714 7.080522 0.000000 1.427455 5.121255 2.539731 7.079570 2.492910 0.000000 5.410117 2.427636 4.162164 4.045493 5.562652 5.562442 0.000000 4.528415 1.355390 3.667940 3.450158 4.565696 4.565191 1.417953 0.000000 6.813331 2.828457 5.611342 3.615203 6.887304 6.887026 1.449612 2.461276 0.000000 2.739797 3.596554 1.355801 5.784266 3.198188 3.198049 2.811360 2.389494 4.259109 0.000000 5.153064 3.686534 3.600506 5.456085 5.489175 5.489200 1.418182 2.424098 2.535565 2.417063 0.000000 3.118565 2.335240 2.423713 4.528705 3.250146 3.249540 2.481096 1.410114 3.778807 1.388181 2.833291 0.000000 3.998182 4.145094 2.330028 6.190961 4.483064 4.483188 2.438589 2.790973 3.788834 1.424338 1.378241 2.460724 0.000000 7.317031 2.456587 6.368628 2.419033 7.258763 7.258324 2.427527 2.789864 1.361538 5.026541 3.750780 4.198609 4.865058 0.000000 7.898783 4.318848 6.503562 4.897556 8.047978 8.047760 2.542242 3.826931 1.490604 5.205531 2.989188 5.022114 4.367387 2.482253 0.000000 6.713395 1.458119 6.086529 1.198316 6.545376 6.544956 2.862087 2.449620 2.464185 4.837413 4.278274 3.702419 5.089465 1.439334 3.829822 0.000000 1.728232 6.905717 2.558731 9.031017 2.622474 2.622480 6.697676 6.029482 8.142073 3.888666 6.138456 4.649050 4.813634 8.804196 9.061948 8.329572 0.000000 6.107854 4.586101 4.468081 6.136832 6.476309 6.476451 2.170346 3.416311 2.776724 3.410083 1.092082 3.925367 2.138946 4.124576 2.639185 4.938709 6.937233 0.000000 2.797059 2.519649 2.772514 4.553687 2.748512 2.747447 3.448540 2.154054 4.615308 2.196942 3.923219 1.090897 3.472721 4.783068 5.956459 3.977760 4.493443 5.015257 0.000000 4.251606 5.230576 2.511062 7.273439 4.862304 4.862647 3.435784 3.877279 4.692782 2.167311 2.162074 3.425837 1.087003 5.855034 5.035536 6.161486 4.671321 2.494458 4.354566 0.000000 8.404231 3.423050 7.453312 2.710805 8.319659 8.319134 3.438994 3.879319 2.151044 6.107301 4.676265 5.286606 5.870405 1.091417 2.731647 2.138260 9.895497 4.883393 5.836025 6.821172 0.000000 7.961823 4.825204 6.488924 5.561564 8.299868 8.028550 2.857752 4.186483 2.152916 5.257309 2.972367 5.248304 4.287686 3.214392 1.100984 4.478415 9.017364 2.434551 6.227950 4.825778 3.497019 0.000000 7.962133 4.825396 6.489298 5.561802 8.028933 8.299976 2.857911 4.186746 2.152905 5.257652 2.972594 5.248646 4.287989 3.214338 1.100986 4.478266 9.017801 2.434661 6.228316 4.826065 3.496984 1.776242 0.000000 8.887038 4.864403 7.550127 4.961430 8.982630 8.982305 3.480156 4.629240 2.168616 6.231426 4.079183 5.920279 5.455983 2.620723 1.100519 4.059896 10.108045 3.722833 6.783228 6.135905 2.402610 1.765562 1.765564 0.000000 2.391533 7.262989 2.764347 9.411135 3.566125 2.888889 6.833988 6.301466 8.273671 4.072733 6.147993 4.980363 4.804253 9.021767 9.095205 8.649330 1.104726 6.859641 4.960441 4.518318 10.104754 8.916628 9.090094 10.158223 0.000000 2.391531 7.263295 2.764260 9.411609 2.888928 3.566119 6.834034 6.301669 8.273761 4.072738 6.147887 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74094 1.22754 0.97476 1.00695 1.18173 0.31198 1.79945 1.79835 1.80146 0.20844 0.20887 0.20734 0.74518 0.72282 0.76312 0.49556 0.41168 0.18475 1.13237 0.85923 0.95480 0.89265 1.06959 1.14603 1.22519 0.21522 0.28880 0.45218 1.13232 0.85931 0.93529 0.94380 1.02594 1.12927 1.29462 0.24989 0.40556 0.50124 1.13245 0.85919 0.97697 0.82838 1.28158 1.10489 1.02469 0.39210 0.20576 0.35432 1.13254 0.85900 0.96257 1.01893 1.21489 1.17349 1.02395 0.44898 0.38735 0.28758 1.13254 0.85900 0.96257 1.01894 1.21488 1.17339 1.02407 0.44898 0.38728 0.28767 1.17420 0.81385 0.74426 0.46491 0.91181 0.91006 0.83918 -0.09865 -0.20061 0.23433 1.17437 0.81370 0.77419 0.32702 0.92821 0.83363 0.79750 -0.05455 -0.00341 0.18735 1.17443 0.81386 0.76750 0.32603 0.92175 0.93994 0.71531 -0.20636 -0.09547 0.19994 1.17441 0.81399 0.77977 0.26998 0.76048 0.98052 0.81428 -0.06630 -0.13491 0.18851 1.17434 0.81398 0.75164 0.55826 0.93571 0.93811 0.75667 0.04779 0.12174 0.24516 1.17421 0.81403 0.74110 0.56513 0.90955 0.94225 0.82673 0.11791 0.15563 0.24762 1.17430 0.81407 0.74656 0.55311 0.93222 0.91274 0.80298 0.10879 0.13485 0.24574 1.17426 0.81406 0.74552 0.55226 0.94728 0.89825 0.82195 0.23993 0.05630 0.25857 1.17414 0.81429 0.72244 0.73619 0.92528 0.89896 0.93127 0.23785 0.17498 0.21195 1.17455 0.81384 0.80466 0.21130 0.77489 0.93921 0.77519 0.14222 0.09434 0.15871 1.17403 0.81429 0.73149 0.77154 0.87117 0.94325 0.99592 0.12027 0.17596 0.21654 0.51786 0.23254 0.50589 0.18802 0.51388 0.22899 0.51081 0.23296 0.50792 0.24930 0.50792 0.24930 0.51068 0.24475 0.49280 0.20833 0.49280 0.20833 0.49436 0.20837 3.7875 7.9370 0.0011 8.7944 -70.2523 -114.6973 -112.7649 -7.8564 -0.0101 -0.0050 28.9858 -15.4591 -13.5267 -7.8564 -0.0101 -0.0050 99.4092 68.6517 -0.0437 -8.2728 89.5779 -0.0124 -46.9093 7.6616 0.0145 0.0218 -4221.0915 -1367.6275 -236.0835 32.6671 -0.2627 -35.8007 -0.0979 -0.2153 -0.0531 -1284.8764 -1051.6562 -267.7973 -0.0741 -0.1106 73.2614 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 0 244.17969999999985 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346061 0.000000 1.922035 4.871285 0.000000 7.533714 2.308487 7.179425 0.000000 1.614572 5.287223 2.900258 7.317395 0.000000 1.614581 5.283668 2.900323 7.313428 2.801935 0.000000 5.552671 2.465127 4.245726 4.146795 5.833904 5.832881 0.000000 4.623107 1.394414 3.747245 3.585330 4.784959 4.782587 1.427940 0.000000 6.956154 2.861102 5.705022 3.673336 7.143009 7.141824 1.459531 2.482780 0.000000 2.896208 3.665728 1.408021 5.958007 3.529214 3.528618 2.842519 2.419220 4.300630 0.000000 5.333487 3.732800 3.672320 5.566752 5.812884 5.813126 1.424459 2.436201 2.547494 2.437412 0.000000 3.213587 2.377400 2.494825 4.684894 3.500388 3.497648 2.487245 1.410527 3.797363 1.407718 2.838210 0.000000 4.183728 4.207409 2.376879 6.339089 4.826637 4.827359 2.465484 2.814148 3.823923 1.425215 1.400116 2.467993 0.000000 7.433353 2.469017 6.474617 2.429366 7.466802 7.464672 2.450655 2.816051 1.382661 5.081055 3.780140 4.225406 4.914921 0.000000 8.086251 4.373620 6.613489 4.946238 8.351967 8.351604 2.576223 3.871546 1.512534 5.265035 3.020736 5.062457 4.420851 2.517132 0.000000 6.802931 1.464395 6.206356 1.244320 6.709723 6.706550 2.906268 2.492199 2.506490 4.909574 4.328757 3.745853 5.157197 1.457140 3.886880 0.000000 1.899407 7.124668 2.718873 9.365006 2.900416 2.900425 6.929769 6.236058 8.383179 4.092457 6.378671 4.847497 5.036234 9.041292 9.332194 8.559063 0.000000 6.297936 4.636210 4.530201 6.237285 6.807313 6.808151 2.182498 3.434019 2.793575 3.426196 1.094412 3.932563 2.153760 4.161475 2.671276 4.995579 7.176079 0.000000 2.809744 2.557782 2.819824 4.726104 2.908208 2.903218 3.459099 2.157460 4.640239 2.205077 3.930410 1.092889 3.476335 4.814705 6.002608 4.021977 4.647179 5.024821 0.000000 4.474883 5.299435 2.553200 7.424310 5.240220 5.241995 3.462646 3.906711 4.724645 2.177946 2.181324 3.446466 1.092855 5.904827 5.080225 6.232741 4.907947 2.501652 4.371450 0.000000 8.521709 3.440428 7.559143 2.683180 8.522443 8.520302 3.457762 3.908375 2.161603 6.161024 4.698661 5.316742 5.915781 1.093399 2.745622 2.159054 10.134486 4.911212 5.874927 6.864202 0.000000 8.156593 4.881784 6.590263 5.619716 8.627558 8.333487 2.888203 4.227977 2.172765 5.310011 2.999654 5.284535 4.335116 3.251515 1.106255 4.537836 9.284380 2.461810 6.269549 4.863421 3.516785 0.000000 8.156213 4.881803 6.590404 5.619782 8.332706 8.626943 2.888250 4.228024 2.172767 5.310107 2.999757 5.284617 4.335215 3.251496 1.106256 4.537797 9.284610 2.461916 6.269676 4.863515 3.516787 1.780544 0.000000 9.048760 4.883063 7.650539 4.944042 9.249613 9.248969 3.496445 4.650615 2.168090 6.279352 4.106079 5.941161 5.504626 2.620198 1.101588 4.077322 10.365114 3.762075 6.807978 6.181682 2.382645 1.786375 1.786377 0.000000 2.438412 7.329356 2.777126 9.589779 3.774234 3.020531 6.928091 6.357679 8.376929 4.131575 6.267496 5.022080 4.910171 9.113944 9.239083 8.728376 1.097210 6.991210 4.954362 4.666215 10.198689 9.062033 9.240297 10.288623 0.000000 2.438410 7.331005 2.777039 9.591732 3.020550 3.774237 6.928611 6.358812 8.377546 4.131865 6.267299 5.023297 4.909654 9.115048 9.239248 8.729940 1.097210 6.990622 4.956256 4.664854 10.199821 9.239755 9.062395 10.288954 1.827732 0.000000 2.436810 7.781967 3.715515 9.950082 3.147544 3.147586 7.839563 7.025583 9.278201 5.034622 7.387496 5.616470 6.073647 9.841536 10.298942 9.239678 1.098929 8.223479 5.237439 5.996547 10.933202 10.279791 10.279845 11.310314 1.831486 1.831486 0.000000 0.8624183 0.2120946 0.1781594 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6927 LenP2D= 22468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.37D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1197.41589653931 -1196.79443419613 0.621462343182 -1197.02602356767 -0.231589371543 -1197.69481176942 -0.668788201750 -1197.95176340851 -0.256951639092 -1198.02027627648 -0.068512867968 -1198.03679183294 -0.016515556454 -1198.04254086262 -0.005749029687 -1198.04310438205 -0.000563519430 -1198.04321234763 -0.000107965581 -1198.04322471787 -0.000012370236 -1198.04322560956 -0.000000891695 -1198.04316034063 0.000065268931 -1198.04316041745 -0.000000076819 -1198.04316052552 -0.000000108065 -1198.04316064143 -0.000000115911 -1198.04316065370 -0.000000012267 -1198.04316065435 -0.000000000650 -1198.04316065442 -0.000000000072 -1198.04316065445 -0.000000000032 -1198.04316065444 0.000000000013 -1198.04316065 21 1.195555465446e+03 -5.472511194641e+03 1.750819499838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49010908e+00 3.12266356e+00 4.14971097e-04 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 16 8 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 0.033799353 0.128301842 -0.000032467 0.000361935 -0.004345170 0.000053309 0.016245730 0.046631940 -0.000004573 -0.044718801 -0.066164320 0.000025052 -0.026063136 -0.101524281 0.182389754 -0.026105666 -0.101605013 -0.182339039 -0.000282749 0.000748680 -0.000001319 0.016065750 0.009190447 0.000028751 0.007461243 0.010293772 -0.000000694 -0.022044845 0.008299884 -0.000006412 -0.013402280 0.005526609 0.000004338 -0.009136787 -0.004740267 -0.000003434 0.010224541 -0.002275039 0.000001483 -0.014760319 -0.012460642 0.000074040 -0.009352370 0.009556871 -0.000012434 0.031038874 0.037106934 -0.000174688 0.070993986 0.050133232 -0.000019990 -0.000267078 0.001663645 0.000000558 0.000688256 -0.000496077 0.000000464 0.002598237 0.002969330 0.000000194 -0.001394964 0.001372071 0.000005839 0.002208755 0.002544847 -0.002128271 0.002208249 0.002540997 0.002130709 -0.000916910 -0.003129161 0.000001137 -0.009229648 -0.005389158 -0.001145958 -0.009229522 -0.005388803 0.001150610 -0.006989832 -0.009363170 0.000003042 0.182389754 0.039644737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1198.13542882006 -1198.13564823950 -0.000219419434 -1198.13561388980 0.000034349700 -1198.13565283584 -0.000038946043 -1198.13565399590 -0.000001160060 -1198.13565936784 -0.000005371933 -1198.13565677921 0.000002588624 -1198.13565976560 -0.000002986391 -1198.13565965465 0.000000110952 -1198.13565982047 -0.000000165819 -1198.13565984567 -0.000000025196 -1198.13565984676 -0.000000001090 -1198.13565984713 -0.000000000373 -1198.13565984713 -0.000000000005 -1198.13565984715 -0.000000000020 -1198.13565985 15 1.193437751408e+03 -5.375469214122e+03 1.704062295106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.339071 -18.835410 -18.820634 -18.812207 -18.812205 -18.755351 -10.029803 -9.998510 -9.994458 -9.985624 -9.957834 -9.940370 -9.936742 -9.930792 -9.928646 -9.926837 -9.917522 -7.930046 -5.949803 -5.948629 -5.947033 -1.025949 -1.012621 -0.965318 -0.945947 -0.926230 -0.808079 -0.771960 -0.754440 -0.707154 -0.692057 -0.671567 -0.632351 -0.599501 -0.583847 -0.557446 -0.521521 -0.493448 -0.485582 -0.474285 -0.463135 -0.460048 -0.435855 -0.423273 -0.420785 -0.418260 -0.410052 -0.395523 -0.392428 -0.382338 -0.378751 -0.369564 -0.367945 -0.359968 -0.341769 -0.334877 -0.304351 -0.303704 -0.295294 -0.285219 -0.284045 -0.278103 -0.263942 -0.233665 -0.229223 -0.211435 -0.158591 -0.101378 -0.091821 -0.057131 -0.041320 -0.039378 -0.005178 0.029848 0.047825 0.063302 0.072889 0.087645 0.103309 0.109538 0.113501 0.123562 0.126338 0.133879 0.141361 0.145932 0.150655 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41.556409 191.421894 121.098345 29.117016 29.114786 29.118395 29.118604 29.116768 15.957014 15.956946 15.954383 15.953721 15.955642 15.952411 15.954438 15.954367 15.952642 15.953303 15.955458 18.407046 17.469645 17.475356 17.476753 2.590257 2.504662 2.681987 2.734920 2.883048 1.630322 1.635163 1.867014 1.735108 1.807826 1.490385 2.321085 1.804146 1.911928 1.596760 1.937878 1.339912 1.792657 1.766235 1.665469 1.683568 1.256913 1.385268 1.653608 1.569861 1.287647 1.654955 1.124102 2.020976 1.533543 1.645447 2.060699 1.572420 1.620596 1.634304 2.202594 1.561979 2.298947 2.283267 2.214047 2.259861 1.676341 1.608327 2.461214 1.738591 3.377821 1.769385 3.035390 1.595933 1.840883 2.655188 2.864831 1.996981 2.082922 1.659038 1.373309 1.395731 1.986686 1.421075 1.469670 1.239723 1.228890 1.486518 1.674530 1.480951 0.942783 1.604075 1.722390 1.747155 1.310609 1.413227 1.469856 1.373611 1.268793 1.658956 1.505228 1.315362 2.048049 1.774964 1.307676 1.343718 1.590982 1.924533 1.557111 1.616781 1.994080 1.749184 1.469294 2.360977 1.563554 1.656373 1.961200 2.521198 1.576952 1.865549 1.435523 2.593569 2.373957 2.231390 1.594324 2.176637 2.606670 2.506665 1.609241 2.455152 2.814959 2.846344 2.613836 2.704775 2.553337 2.823179 2.947666 2.369462 2.474629 2.541004 2.596718 2.476998 2.725838 2.252923 2.658404 2.420254 2.541954 2.443908 2.656575 2.846784 2.700006 2.225357 2.865586 2.610642 2.974887 2.867146 2.756032 2.953785 2.920094 3.003334 2.959935 2.619476 2.691785 3.078827 2.530617 2.763296 2.825790 2.906147 3.032031 2.793416 2.891164 3.156556 2.719995 2.876409 4.860349 3.111730 3.883122 3.515332 5.202690 5.271242 5.412009 13.882508 13.838660 13.801498 29.679229 57.409142 57.406159 57.395075 57.403990 57.403111 57.405005 57.392504 57.403611 57.399840 57.393501 57.381894 105.858226 105.857297 105.844303 105.842455 105.840872 495.213259 1.193437751408D+03 PT1534.900S 2018-02-27T13:41:19.000+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 S O 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 1.209072 -0.236056 -0.477251 -0.160336 -0.509280 -0.509303 0.206672 0.221981 0.443067 0.419275 -0.343396 -0.494154 -0.425361 -0.508396 -0.827351 0.111087 -0.814466 0.249602 0.306084 0.257129 0.256235 0.242785 0.242789 0.244575 0.298863 0.298864 0.297270 0.00000 -18.75535 -10.02980 -9.99851 -9.99446 -9.98562 -9.95783 -9.94037 -9.93674 -9.93079 -9.92865 -9.92684 -9.91752 -7.93005 -5.94980 -5.94863 -5.94703 -1.02595 -1.01262 -0.96532 -0.94595 -0.92623 -0.80808 -0.77196 -0.75444 -0.70715 -0.69206 -0.67157 -0.63235 -0.59950 -0.58385 -0.55745 -0.52152 -0.49345 -0.48558 -0.47429 -0.46313 -0.46005 -0.43586 -0.42327 -0.42079 -0.41826 -0.41005 -0.39552 -0.39243 -0.38234 -0.37875 -0.36956 -0.36794 -0.35997 -0.34177 -0.33488 -0.30435 -0.30370 -0.29529 -0.28522 -0.28404 -0.27810 -0.26394 -0.23366 -0.22922 -0.21144 -0.15859 -0.10138 -0.09182 -0.05713 -0.04132 -0.03938 -0.00518 0.02985 0.04783 0.06330 0.07289 0.08764 0.10331 0.10954 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22729 0.97828 1.00512 1.17396 0.52454 1.79748 1.79557 1.79634 0.21006 0.20984 0.20786 0.69295 0.67202 0.70504 0.55864 0.43893 0.23880 1.13240 0.85924 0.95432 0.90175 1.06013 1.13084 1.22753 0.22808 0.29490 0.45709 1.13262 0.85905 0.96318 0.95083 1.00691 1.03242 1.29219 0.27664 0.40936 0.51002 1.13255 0.85912 0.98013 0.85481 1.24725 1.10015 1.02340 0.39085 0.23906 0.36941 1.13291 0.85883 0.98697 1.01948 1.20064 1.13119 0.91392 0.48668 0.42672 0.32135 1.13291 0.85883 0.98695 1.01951 1.20062 1.13014 0.91502 0.48667 0.42619 0.32193 1.17424 0.81387 0.74499 0.47745 0.90963 0.90555 0.82874 -0.11023 -0.21060 0.23410 1.17443 0.81374 0.77166 0.35781 0.92080 0.81188 0.80195 -0.05438 -0.00439 0.19167 1.17447 0.81389 0.76544 0.36171 0.91056 0.93027 0.71279 -0.19582 -0.08654 0.20442 1.17448 0.81399 0.77853 0.31938 0.75162 0.96522 0.80564 -0.06280 -0.14895 0.19931 1.17437 0.81400 0.75143 0.57253 0.92459 0.93521 0.75486 0.05707 0.11955 0.24753 1.17424 0.81405 0.74205 0.56917 0.90509 0.93613 0.82098 0.12400 0.13483 0.25011 1.17433 0.81410 0.74744 0.56127 0.91982 0.91353 0.79849 0.11099 0.12258 0.24910 1.17432 0.81407 0.74810 0.56376 0.94353 0.89057 0.80562 0.23334 0.04611 0.26044 1.17417 0.81430 0.72210 0.74079 0.91999 0.89170 0.92824 0.22969 0.17620 0.21119 1.17462 0.81391 0.80218 0.24443 0.76447 0.92206 0.76065 0.13891 0.08315 0.16773 1.17432 0.81421 0.74201 0.79438 0.79057 0.90236 0.99229 0.13498 0.15974 0.21289 0.51592 0.23582 0.50488 0.19650 0.51092 0.23502 0.50978 0.23580 0.50590 0.25352 0.50590 0.25351 0.50998 0.24766 0.49875 0.20444 0.49875 0.20444 0.49952 0.21350 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 S O 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 1.026177 -0.246277 -0.433202 -0.196726 -0.478695 -0.478772 0.232254 0.214838 0.408810 0.403585 -0.351128 -0.470650 -0.411642 -0.479837 -0.808367 0.127886 -0.717755 0.248255 0.298621 0.254066 0.254414 0.240584 0.240591 0.242356 0.296817 0.296814 0.286983 0.00000 1.47582095e+00 3.33996743e+00 -1.10817427e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7512 8.4893 -0.0028 9.2812 -72.4000 -116.1550 -113.4003 -8.0010 -0.0341 -0.0038 28.2518 -15.5032 -12.7486 -8.0010 -0.0341 -0.0038 96.9570 80.6584 -0.1446 -12.1471 99.9701 -0.1023 -48.4487 10.0442 0.0280 0.0350 -4518.7808 -1464.9682 -265.4479 46.4219 -1.2058 -3.5599 -0.2041 -0.9478 -0.0654 -1381.8997 -1110.2728 -291.0940 -0.0819 -0.2731 87.4614 0 -1198.1356598 4.357E-9 2.221E-4 21.0045127,-11.5262714,-9.4782413,-5.94855,-0.0253487,-0.0028237 C01 [X(C11H10O5S1)] 1.4758209 3.3399674 -0.0011082 @ 0.000614143 -0.000771350 0.000016755 -0.000265939 -0.000035188 0.000010726 -0.000812043 0.000541216 -0.000016969 -0.000319041 -0.000242052 0.000022192 0.000094553 0.000175523 -0.000326338 0.000094009 0.000168201 0.000319405 -0.000053937 -0.000081759 -0.000001189 0.000148845 0.000082048 0.000007493 -0.000031938 0.000020736 0.000002617 0.000737236 0.000070684 0.000009074 0.000069247 0.000114560 -0.000002277 -0.000211804 0.000092125 -0.000004470 -0.000323040 -0.000009881 0.000005631 -0.000147937 0.000074004 0.000015168 -0.000070131 0.000052331 -0.000003624 0.000713328 -0.000084152 -0.000054823 -0.000350788 -0.000284121 -0.000000527 0.000010318 0.000007122 0.000000199 0.000034177 -0.000059749 -0.000003708 0.000081678 0.000033132 0.000001466 -0.000034106 0.000042917 0.000003036 0.000028926 0.000031578 -0.000021055 0.000029102 0.000029905 0.000020824 -0.000019775 -0.000041023 0.000000444 0.000011776 0.000033202 0.000046087 0.000011670 0.000033122 -0.000046143 -0.000038529 0.000006869 0.000000009 244.17969999999985 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000269609 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.17969999999985 0 1 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13393.inp" -scrdir="/scratch/" chk=000269609-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269609 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 32 16 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 31.9720718 15.9949146 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 0 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 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| 0.000780 0.000222 0.012732 0.002614 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.718396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.8335268172 198 460 198 66 66 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 27 27 27 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 0 244.17969999999985 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346061 0.000000 1.922035 4.871285 0.000000 7.533714 2.308487 7.179425 0.000000 1.614572 5.287222 2.900257 7.317394 0.000000 1.614580 5.283668 2.900323 7.313428 2.801934 0.000000 5.552671 2.465127 4.245726 4.146795 5.833904 5.832882 0.000000 4.623107 1.394414 3.747245 3.585331 4.784958 4.782587 1.427940 0.000000 6.956155 2.861102 5.705023 3.673337 7.143009 7.141825 1.459531 2.482781 0.000000 2.896208 3.665727 1.408022 5.958007 3.529213 3.528618 2.842519 2.419219 4.300630 0.000000 5.333488 3.732800 3.672320 5.566752 5.812884 5.813127 1.424458 2.436201 2.547493 2.437412 0.000000 3.213587 2.377399 2.494825 4.684894 3.500388 3.497647 2.487245 1.410527 3.797363 1.407718 2.838210 0.000000 4.183727 4.207409 2.376879 6.339089 4.826636 4.827359 2.465485 2.814148 3.823923 1.425215 1.400117 2.467993 0.000000 7.433353 2.469017 6.474617 2.429365 7.466802 7.464672 2.450655 2.816052 1.382662 5.081054 3.780140 4.225407 4.914922 0.000000 8.086251 4.373620 6.613490 4.946238 8.351967 8.351604 2.576223 3.871547 1.512534 5.265035 3.020736 5.062457 4.420852 2.517132 0.000000 6.802930 1.464394 6.206356 1.244320 6.709722 6.706550 2.906268 2.492200 2.506491 4.909573 4.328757 3.745853 5.157197 1.457140 3.886880 0.000000 1.899407 7.124668 2.718873 9.365006 2.900415 2.900425 6.929769 6.236058 8.383180 4.092457 6.378671 4.847496 5.036234 9.041292 9.332194 8.559063 0.000000 6.297936 4.636209 4.530202 6.237285 6.807313 6.808152 2.182498 3.434019 2.793575 3.426196 1.094412 3.932563 2.153761 4.161475 2.671276 4.995579 7.176080 0.000000 2.809745 2.557781 2.819825 4.726104 2.908208 2.903218 3.459100 2.157460 4.640239 2.205077 3.930410 1.092889 3.476336 4.814705 6.002608 4.021976 4.647179 5.024822 0.000000 4.474883 5.299435 2.553200 7.424310 5.240219 5.241995 3.462646 3.906710 4.724645 2.177946 2.181325 3.446467 1.092855 5.904828 5.080225 6.232741 4.907947 2.501653 4.371450 0.000000 8.521709 3.440428 7.559144 2.683179 8.522443 8.520302 3.457762 3.908376 2.161603 6.161024 4.698661 5.316742 5.915781 1.093399 2.745623 2.159054 10.134486 4.911212 5.874927 6.864203 0.000000 8.156593 4.881784 6.590263 5.619716 8.627557 8.333487 2.888203 4.227977 2.172764 5.310011 2.999654 5.284535 4.335116 3.251516 1.106254 4.537837 9.284381 2.461810 6.269550 4.863421 3.516786 0.000000 8.156214 4.881803 6.590405 5.619782 8.332706 8.626944 2.888250 4.228025 2.172767 5.310108 2.999758 5.284617 4.335216 3.251497 1.106257 4.537797 9.284610 2.461916 6.269677 4.863516 3.516788 1.780544 0.000000 9.048761 4.883063 7.650540 4.944042 9.249613 9.248969 3.496445 4.650616 2.168090 6.279352 4.106079 5.941162 5.504627 2.620199 1.101588 4.077323 10.365115 3.762075 6.807978 6.181682 2.382646 1.786376 1.786377 0.000000 2.438412 7.329355 2.777126 9.589779 3.774233 3.020531 6.928091 6.357679 8.376929 4.131575 6.267496 5.022079 4.910170 9.113944 9.239083 8.728375 1.097210 6.991210 4.954362 4.666215 10.198689 9.062033 9.240297 10.288623 0.000000 2.438411 7.331005 2.777039 9.591733 3.020550 3.774238 6.928611 6.358811 8.377546 4.131865 6.267299 5.023297 4.909654 9.115048 9.239249 8.729940 1.097211 6.990622 4.956256 4.664853 10.199821 9.239755 9.062396 10.288954 1.827732 0.000000 2.436811 7.781967 3.715515 9.950082 3.147544 3.147586 7.839564 7.025583 9.278202 5.034622 7.387497 5.616470 6.073647 9.841536 10.298942 9.239678 1.098929 8.223479 5.237439 5.996547 10.933203 10.279791 10.279846 11.310315 1.831486 1.831486 0.000000 C11H10O5S 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 0 244.17969999999985 AuxInfo=1/0/N:15,17,13,11,14,12,9,10,7,8,16,4,5,6,2,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,14.1/rA:27SOOO1O1O1C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;;s1;s1;;s2s7;s7;s3;s7;s8s10;s10s11;s9;s9;s2s4s14;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8624184 0.2120946 0.1781594 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= 8001 NPrTT= 40856 LenC2= 6927 LenP2D= 22468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.37D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1197.45733540758 -1196.67343772287 0.783897684714 -1197.03390687751 -0.360469154640 -1195.29799923713 1.735907640384 -1197.88078881855 -2.582789581425 -1197.74315806495 0.137630753598 -1198.04228567754 -0.299127612586 -1198.12800454828 -0.085718870737 -1198.13220921810 -0.004204669821 -1198.13538242419 -0.003173206095 -1198.13554776598 -0.000165341791 -1198.13557132605 -0.000023560062 -1198.13557725847 -0.000005932422 -1198.13557814995 -0.000000891483 -1198.13569476083 -0.000116610875 -1198.13568940777 0.000005353054 -1198.13569520192 -0.000005794146 -1198.13569526010 -0.000000058181 -1198.13569538825 -0.000000128156 -1198.13569542449 -0.000000036235 -1198.13569542919 -0.000000004701 -1198.13569542992 -0.000000000732 -1198.13569542999 -0.000000000069 -1198.13569543000 -0.000000000007 -1198.13569543 24 1.193437610097e+03 -5.375468941430e+03 1.704062109086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022971. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 6.57D+02 1.87D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 3.65D+02 5.35D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 2.21D+00 2.85D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 1.11D-03 4.16D-03. 71 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 4.10D-07 9.10D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 4.23D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 4.68D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.505 16.635 180.392 -0.007 0.006 91.904 459.670 73.037 476.221 0.060 0.061 224.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.100S 2018-02-27T13:47:23.000+01:00 -88.33907 -18.83541 -18.82064 -18.81221 -18.81221 -18.75535 -10.02981 -9.99851 -9.99446 -9.98562 -9.95784 -9.94037 -9.93675 -9.93079 -9.92865 -9.92684 -9.91752 -7.93005 -5.94981 -5.94863 -5.94704 -1.02595 -1.01262 -0.96532 -0.94595 -0.92623 -0.80808 -0.77196 -0.75444 -0.70716 -0.69206 -0.67157 -0.63235 -0.59950 -0.58385 -0.55745 -0.52152 -0.49345 -0.48558 -0.47429 -0.46314 -0.46005 -0.43585 -0.42328 -0.42079 -0.41826 -0.41006 -0.39552 -0.39243 -0.38234 -0.37875 -0.36956 -0.36795 -0.35997 -0.34177 -0.33488 -0.30435 -0.30371 -0.29530 -0.28522 -0.28405 -0.27810 -0.26394 -0.23367 -0.22923 -0.21144 -0.15859 -0.10138 -0.09182 -0.05714 -0.04132 -0.03938 -0.00518 0.02985 0.04782 0.06330 0.07289 0.08764 0.10331 0.10954 0.11350 0.12356 0.12634 0.13387 0.14135 0.14593 0.15066 0.15199 0.17037 0.18321 0.20191 0.20263 0.20680 0.20906 0.22462 0.22784 0.23655 0.25156 0.26138 0.26946 0.27780 0.28415 0.29395 0.31050 0.31444 0.32155 0.33056 0.34060 0.34679 0.35224 0.36324 0.38046 0.38049 0.38620 0.39598 0.40211 0.40993 0.41092 0.42559 0.44965 0.45579 0.46640 0.48731 0.48986 0.51293 0.52028 0.52911 0.55709 0.57787 0.58976 0.60431 0.60500 0.61130 0.62520 0.64995 0.66221 0.67620 0.70451 0.71392 0.71499 0.75199 0.75484 0.76401 0.77537 0.80103 0.81014 0.82515 0.82535 0.84360 0.86514 0.87339 0.89451 0.92386 0.95947 0.97451 0.99656 1.00229 1.01185 1.03640 1.05063 1.05188 1.05687 1.06684 1.09643 1.13146 1.15644 1.16691 1.21245 1.28898 1.30433 1.31723 1.34465 1.39033 1.44689 1.65270 1.72112 1.75962 5.00777 5.02329 5.12460 7.20381 22.23694 22.44270 22.47618 22.49268 22.55232 22.56081 22.60443 22.65295 22.69819 22.71535 22.76346 41.35961 41.37446 41.49427 41.53158 41.55641 191.42189 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 S O 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 1.026169 -0.246293 -0.433208 -0.196723 -0.478680 -0.478756 0.232072 0.215016 0.408867 0.403610 -0.351127 -0.470847 -0.411581 -0.479894 -0.808383 0.127889 -0.717764 0.248278 0.298684 0.254063 0.254430 0.240597 0.240605 0.242355 0.296820 0.296817 0.286982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O C C C C C C C C C C C 1.026169 -0.246293 -0.433208 -0.196723 -0.478680 -0.478756 0.232072 0.215016 0.408867 0.403610 -0.102849 -0.172163 -0.157519 -0.225463 -0.084826 0.127889 0.162855 0.00000 1.31014095e+00 3.40830201e+00 -2.46062338e-03 2.64504578e+02 1.66347546e+01 1.80391921e+02 -6.98652011e-03 5.55969848e-03 9.19035460e+01 -48.8014 -4.5248 -1.4364 -0.0015 -0.0013 0.0015 2.4459 24.1826 67.1088 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 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 -48.7790 24.1430 67.1078 82.0034 93.4244 155.3452 158.4780 167.7199 175.7030 192.8894 207.1690 243.9345 267.7222 271.6281 279.9300 314.9184 335.5755 373.2225 419.2050 436.2001 454.2448 501.4588 542.6344 546.5952 560.9074 586.7548 616.8883 665.9236 666.0709 704.1839 732.8207 764.5936 786.3166 807.9903 842.3451 842.8677 875.2240 920.7190 946.8422 953.9517 993.5855 998.0337 1043.3354 1047.2885 1050.9724 1117.0586 1133.0620 1159.8522 1225.1604 1248.2331 1272.4622 1316.5745 1377.7411 1383.7730 1403.2716 1413.4386 1416.6857 1425.0012 1468.7258 1470.9079 1488.7385 1544.9636 1604.9854 1614.7128 1692.5836 2982.6313 3041.5965 3059.4487 3103.7606 3151.4694 3172.6582 3177.3089 3182.4368 3190.8228 3202.2765 7.8677 6.2157 7.9980 4.3632 10.0396 1.0274 7.3175 1.6170 3.6744 5.1633 1.7831 5.5150 6.4546 5.4446 4.1218 7.1193 7.0209 8.9834 8.1475 2.9765 8.8919 6.6268 4.0111 7.0645 5.8177 8.6828 4.0557 7.5947 3.7901 5.9689 3.0843 7.8082 6.7681 1.5303 12.1296 1.7066 1.3820 2.6390 1.3259 3.4761 1.4233 1.7192 2.0671 1.5704 4.0881 2.8376 2.1309 1.8240 3.4584 1.6992 1.3620 1.1305 2.5155 4.3590 1.3394 1.0525 1.0569 4.7996 1.0452 1.1054 3.3915 7.7992 7.1575 7.1993 10.5549 1.0383 1.0245 1.0970 1.0984 1.0884 1.0921 1.0931 1.0961 1.1081 1.1082 0.0110 0.0021 0.0212 0.0173 0.0516 0.0146 0.1083 0.0268 0.0668 0.1132 0.0451 0.1934 0.2726 0.2367 0.1903 0.4160 0.4658 0.7373 0.8436 0.3337 1.0810 0.9818 0.6959 1.2435 1.0784 1.7613 0.9093 1.9843 0.9907 1.7439 0.9759 2.6895 2.4655 0.5886 5.0708 0.7143 0.6237 1.3181 0.7004 1.8638 0.8279 1.0090 1.3257 1.0149 2.6605 2.0862 1.6118 1.4457 3.0585 1.5598 1.2993 1.1546 2.8133 4.9177 1.5540 1.2389 1.2498 5.7423 1.3284 1.4091 4.4287 10.9683 10.8630 11.0594 17.8157 5.4424 5.5841 6.0496 6.2342 6.3690 6.4765 6.5020 6.5406 6.6472 6.6954 0.3434 4.8738 1.9530 0.5824 0.1418 0.0064 2.0889 0.0011 3.2685 1.5075 0.8013 0.0479 3.0247 7.2405 2.3983 11.2263 32.2703 74.7100 12.4315 6.7581 32.8725 39.3174 1.3449 28.7142 73.3517 49.6671 2.4451 5.4819 4.5059 27.3341 3.0634 63.7606 22.8299 24.3712 44.8795 29.7496 35.2715 30.0089 0.1035 205.6882 56.2975 12.7799 64.0298 8.6478 62.1351 65.8966 74.7539 59.8910 52.2544 60.9184 2.3432 2.6673 89.7095 53.0192 61.8796 14.5032 16.9660 9.3212 17.2017 9.4610 15.2349 4.0819 208.3845 265.1452 521.4415 12.4234 1.5200 12.6844 21.4084 4.5917 1.7281 2.1412 5.6838 0.2333 0.2604 16 8 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 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 0.34 0.00 0.00 0.08 0.09 -0.23 -0.18 -0.09 0.23 -0.18 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 -0.18 0.00 0.00 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