Gaussian 09 GINC-KIMIK2021 CBGUSER 000146686 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2069.inp" -scrdir="/scratch/" chk=000146686.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146686 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 4 5 3 26 6 25 7 8 11 12 9 10 9 16 10 17 18 19 13 20 14 21 15 22 15 23 24 1.7824 1.7869 1.3721 0.9721 1.4103 1.0121 1.3949 1.395 1.3926 1.3927 1.3949 1.395 1.3949 1.0873 1.3949 1.0873 1.087 1.0868 1.3949 1.0871 1.395 1.087 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 6 1 1 7 1 1 11 3 3 9 4 4 9 4 4 10 6 6 7 6 6 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 26 6 25 25 7 8 8 11 12 12 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 101.2591 101.8437 122.4763 117.1614 120.3122 119.9916 120.015 119.9931 119.8388 119.8402 120.321 120.0042 119.9901 120.0055 120.0102 121.036 118.9538 119.9995 121.2964 118.7026 119.9929 120.6832 119.3239 119.9988 121.4435 118.5575 119.8436 121.4458 118.7096 119.8316 121.1701 118.9982 119.9991 120.0149 119.9859 120.0035 120.006 119.9905 120.0012 120.0005 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 26 26 2 2 25 25 1 1 8 8 1 1 7 7 1 1 12 12 1 1 11 11 3 3 10 10 3 3 9 9 4 4 16 16 4 4 17 17 5 5 20 20 5 5 21 21 11 11 22 22 12 12 23 23 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 5 5 3 3 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 11 12 6 25 9 10 9 10 9 16 9 16 10 17 10 17 13 20 13 20 14 21 14 21 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 -120.0042 60.203 60.0037 -120.0177 119.9256 -62.6455 178.7265 -1.455 1.3765 -178.8051 -179.7864 0.1913 0.0064 179.9841 179.7891 0.2377 -0.0036 -179.5551 179.9933 0.3826 0.0148 -179.5959 -179.9918 0.0568 -0.0134 -179.9647 179.8204 -0.1348 0.002 -179.9532 -179.8176 0.0225 0.0008 179.841 -0.0056 179.9502 -179.9838 -0.028 0.0 -179.8447 179.563 -0.2817 -0.0089 -179.9237 179.6125 -0.3024 0.0059 -179.9891 179.9583 -0.0367 0.0015 -179.9788 179.9164 -0.0639 0.0 179.9803 179.995 -0.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6083 LenP2D= 20126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00664 0.00908 0.01238 0.01852 0.01957 0.02010 0.02098 0.02127 0.02142 0.02155 0.02156 0.02157 0.02157 0.02158 0.02161 0.02163 0.02171 0.02176 0.02192 0.02242 0.02471 0.02640 0.14006 0.15609 0.15911 0.15988 0.15999 0.16000 0.16002 0.16008 0.16039 0.16063 0.20049 0.21161 0.21977 0.22035 0.22096 0.23128 0.23564 0.23982 0.24239 0.24568 0.25293 0.26166 0.27508 0.29259 0.35118 0.35127 0.35144 0.35179 0.35195 0.35245 0.35273 0.35282 0.35363 0.40386 0.42226 0.42272 0.42693 0.43955 0.45322 0.46185 0.46358 0.46411 0.46522 0.46588 0.46619 0.47020 0.48475 0.49982 0.52848 RFO step: Lambda=-1.15779392D-08. 1 2 0.00122602 0.00000091 0.00000053 0.00000004 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 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 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 3.47590 3.49862 2.77821 1.87886 2.68449 1.94440 2.67550 2.67264 2.67058 2.67891 2.69022 2.68194 2.66132 2.06851 2.66494 2.06895 2.07265 2.06487 2.67260 2.06872 2.66876 2.07135 2.67130 2.07125 2.67435 2.07101 2.06994 1.79508 1.80467 1.99588 1.87408 2.00984 2.09580 2.10007 2.08628 2.15417 2.03143 2.09758 2.06660 2.12491 2.08970 2.10057 2.08749 2.09512 2.10585 2.08549 2.09183 2.09416 2.09866 2.09031 2.08977 2.08649 2.10667 2.08707 2.09966 2.09645 2.09016 2.09783 2.09520 2.10604 2.08094 2.09620 2.10214 2.08311 2.09794 2.08338 2.10041 2.09940 -1.64294 1.54772 0.02583 -3.11811 2.00995 -2.02015 2.78304 -0.42615 0.59993 -2.60926 -3.09368 0.05290 -0.00076 -3.13737 3.09190 -0.05549 -0.00090 3.13490 3.13878 -0.00385 -0.00037 3.14019 -3.13834 0.00400 0.00098 -3.13986 3.06544 -0.06397 -0.00995 -3.13937 -3.06482 0.10087 0.00830 -3.10919 0.00619 3.13566 -3.14041 -0.01094 -0.00290 3.11430 -3.13868 -0.02147 -0.00048 3.14108 -3.14104 0.00052 -0.00075 -3.14122 3.14010 -0.00037 0.00071 -3.14152 -3.14085 0.00011 -0.00009 -3.14105 3.14037 -0.00059 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00006 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00146 0.00150 -0.00104 -0.00094 0.00000 -0.00010 0.00022 0.00022 0.00034 0.00033 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00017 0.00020 0.00008 0.00010 -0.00019 -0.00024 -0.00010 -0.00015 0.00002 0.00007 0.00003 0.00008 -0.00005 -0.00007 -0.00006 -0.00009 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00007 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00009 0.00008 -0.00008 -0.00007 -0.00007 -0.00005 0.00006 0.00005 0.00007 0.00006 0.00004 -0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00017 0.00023 -0.00006 0.00019 -0.00033 -0.00027 0.00077 0.00091 0.00072 0.00086 0.00011 -0.00001 0.00005 -0.00007 -0.00003 -0.00021 0.00003 -0.00015 0.00000 0.00005 -0.00025 -0.00020 -0.00006 -0.00004 0.00017 0.00020 0.00021 0.00023 0.00007 0.00009 -0.00013 -0.00007 0.00000 0.00007 -0.00010 -0.00012 0.00002 0.00000 -0.00005 -0.00012 0.00013 0.00006 0.00008 0.00011 0.00004 0.00006 0.00007 -0.00010 0.00005 -0.00012 0.00016 -0.00001 0.00013 -0.00003 -0.00023 -0.00007 -0.00006 0.00010 0.00001 -0.00007 -0.00008 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00006 -0.00004 -0.00007 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00005 0.00009 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00163 0.00173 -0.00109 -0.00076 -0.00033 -0.00037 0.00100 0.00112 0.00106 0.00119 0.00011 -0.00001 0.00001 -0.00011 -0.00006 -0.00021 0.00004 -0.00011 0.00018 0.00025 -0.00017 -0.00010 -0.00025 -0.00028 0.00007 0.00004 0.00023 0.00029 0.00010 0.00017 -0.00018 -0.00014 -0.00006 -0.00002 -0.00008 -0.00015 0.00004 -0.00002 -0.00001 -0.00005 0.00014 0.00010 0.00010 0.00011 0.00003 0.00004 0.00010 -0.00008 0.00013 -0.00005 0.00008 -0.00008 0.00007 -0.00009 -0.00017 -0.00002 0.00001 0.00016 3.47590 3.49855 2.77813 1.87889 2.68454 1.94439 2.67551 2.67264 2.67063 2.67891 2.69023 2.68192 2.66131 2.06853 2.66494 2.06896 2.07263 2.06487 2.67258 2.06872 2.66875 2.07136 2.67131 2.07125 2.67435 2.07101 2.06994 1.79508 1.80464 1.99584 1.87405 2.00984 2.09585 2.10001 2.08629 2.15415 2.03149 2.09754 2.06653 2.12494 2.08975 2.10057 2.08749 2.09512 2.10586 2.08545 2.09186 2.09413 2.09869 2.09030 2.08973 2.08644 2.10676 2.08710 2.09963 2.09646 2.09017 2.09780 2.09522 2.10604 2.08092 2.09623 2.10216 2.08308 2.09795 2.08336 2.10043 2.09939 -1.64131 1.54945 0.02474 -3.11887 2.00962 -2.02052 2.78404 -0.42502 0.60099 -2.60807 -3.09356 0.05289 -0.00075 -3.13748 3.09184 -0.05570 -0.00086 3.13479 3.13896 -0.00360 -0.00054 3.14009 -3.13859 0.00372 0.00105 -3.13982 3.06567 -0.06368 -0.00985 -3.13920 -3.06500 0.10073 0.00824 -3.10921 0.00611 3.13552 -3.14037 -0.01096 -0.00292 3.11425 -3.13854 -0.02138 -0.00039 3.14119 -3.14101 0.00056 -0.00065 -3.14130 3.14023 -0.00042 0.00079 -3.14159 -3.14078 0.00002 -0.00027 -3.14107 3.14037 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004636 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.120899e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 4 5 3 26 6 25 7 8 11 12 9 10 9 16 10 17 18 19 13 20 14 21 15 22 15 23 24 1.8394 1.8514 1.4702 0.9943 1.4206 1.0289 1.4158 1.4143 1.4132 1.4176 1.4236 1.4192 1.4083 1.0946 1.4102 1.0948 1.0968 1.0927 1.4143 1.0947 1.4122 1.0961 1.4136 1.0961 1.4152 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 2 2 6 1 1 7 1 1 11 3 3 9 4 4 9 4 4 10 6 6 7 6 6 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 26 6 25 25 7 8 8 11 12 12 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 102.8508 103.4001 114.3552 107.3768 115.1551 120.0805 120.325 119.5353 123.425 116.3924 120.1825 118.4076 121.7484 119.7312 120.354 119.6041 120.0413 120.6564 119.4897 119.8531 119.9863 120.2443 119.7658 119.7347 119.5472 120.7035 119.5805 120.3018 120.1177 119.7572 120.1967 120.0461 120.6674 119.2291 120.1035 120.4438 119.3532 120.2029 119.3687 120.3445 120.2869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 26 26 2 2 25 25 1 1 8 8 1 1 7 7 1 1 12 12 1 1 11 11 3 3 10 10 3 3 9 9 4 4 16 16 4 4 17 17 5 5 20 20 5 5 21 21 11 11 22 22 12 12 23 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 5 5 3 3 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 11 12 6 25 9 10 9 10 9 16 9 16 10 17 10 17 13 20 13 20 14 21 14 21 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 -94.1333 88.6777 1.4801 -178.6548 115.1617 -115.7463 159.4565 -24.4166 34.3737 -149.4994 -177.2547 3.0309 -0.0435 -179.7578 177.153 -3.1792 -0.0513 179.6165 179.8391 -0.2203 -0.0211 179.9195 -179.8137 0.2293 0.056 -179.901 175.637 -3.6654 -0.5704 -179.8727 -175.6014 5.7796 0.4754 -178.1436 0.3546 179.6603 -179.9323 -0.6266 -0.1664 178.4363 -179.8331 -1.2303 -0.0277 179.9706 -179.9684 0.0299 -0.0427 -179.9785 179.9144 -0.0214 0.0409 -179.9956 -179.9573 0.0062 -0.0054 -179.969 179.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818264 0.000000 5.982499 1.372106 0.000000 1.782373 5.070719 4.200137 0.000000 1.786894 7.234103 6.573568 2.759262 0.000000 4.572210 2.439200 1.410297 2.789843 5.226547 0.000000 2.758334 4.854530 3.705031 1.394946 3.827429 2.415893 0.000000 2.758667 4.239674 3.705081 1.394962 3.229550 2.416089 2.416047 0.000000 4.058672 3.699495 2.429398 2.416182 4.949888 1.394857 1.394876 2.789935 0.000000 4.058866 2.844927 2.429309 2.416103 4.503515 1.394953 2.789738 1.394922 2.416114 0.000000 2.758368 7.195104 6.496170 3.224904 1.392595 5.251103 3.946240 3.716789 4.915335 4.733031 0.000000 2.758490 7.986785 7.505995 3.824270 1.392719 6.196101 5.054060 3.948469 6.117799 5.241540 2.416045 0.000000 4.058697 7.918604 7.373356 4.498392 2.412166 6.241134 5.238412 4.731624 6.066295 5.634394 1.394934 2.789878 0.000000 4.058734 8.644252 8.276809 4.945721 2.412146 7.054703 6.116458 4.915677 7.075750 6.067804 2.789698 1.394955 2.415952 0.000000 4.572194 8.612808 8.216951 5.221598 2.785300 7.074493 6.193491 5.250007 7.053507 6.241336 2.415940 2.416144 1.394766 1.394918 0.000000 2.911559 5.806275 4.571209 2.166129 4.099792 3.394116 1.087312 3.408304 2.143916 3.876921 4.152208 5.403115 5.487795 6.485984 6.521395 0.000000 2.916801 4.866369 4.568596 2.168893 3.051821 3.392557 3.410013 1.087346 3.877062 2.141266 3.763046 3.383724 4.600257 4.295501 4.827793 4.321148 0.000000 4.905979 4.040263 2.670199 3.396634 5.842279 2.162096 2.147658 3.876893 1.087014 3.405744 5.687301 7.076915 6.824458 8.019336 7.909133 2.453612 4.964060 0.000000 4.897817 2.532957 2.682994 3.391009 5.148183 2.169923 3.876244 2.139206 3.410433 1.086755 5.397329 5.673367 6.121085 6.365802 6.569893 4.963503 2.436652 4.318422 0.000000 2.916056 6.872218 6.028643 3.046904 2.168099 4.827961 3.380478 3.762006 4.294300 4.600598 1.087095 3.409692 2.141146 3.876581 3.392211 3.453172 4.105905 4.926113 5.392612 0.000000 2.911234 8.282134 7.843217 4.096902 2.165286 6.523792 5.403379 4.154640 6.487271 5.490783 3.407833 1.087031 3.876788 2.144235 3.394373 5.766077 3.456610 7.476582 5.869253 4.320275 0.000000 4.912621 8.155419 7.604194 5.160861 3.396794 6.587247 5.691665 5.408554 6.385505 6.134423 2.154254 3.875875 1.085998 3.400006 2.153795 5.889655 5.400086 7.030395 6.614160 2.460425 4.962774 0.000000 4.912752 9.373844 9.108051 5.843322 3.396860 7.913261 7.079799 5.692382 8.022600 6.829413 3.875800 2.154264 3.400110 1.086102 2.154066 7.479593 4.932737 8.998023 7.012020 4.962664 2.465099 4.296811 0.000000 5.658168 9.322375 9.011234 6.255566 3.871274 7.944669 7.197834 6.200653 7.987663 7.102180 3.400078 3.400239 2.153930 2.154043 1.085974 7.534013 5.741896 8.822799 7.339334 4.285454 4.288358 2.480530 2.480772 0.000000 6.551918 2.043259 1.012100 4.791404 7.223686 2.110474 4.027468 4.521235 2.639987 3.345125 7.055002 8.253981 7.960499 9.040133 8.907530 4.718607 5.457654 2.449064 3.690986 6.458955 8.626876 8.108215 9.918317 9.702665 0.000000 7.350067 0.972079 1.837149 5.608505 7.928093 2.978870 5.333231 4.814000 4.141679 3.447287 7.985998 8.668592 8.777436 9.402734 9.453059 6.244527 5.433637 4.373231 3.131188 7.656615 8.877597 9.056096 10.110006 10.193268 2.250422 0.000000 1.1038917 0.2657932 0.2433159 -9.91407 -9.90275 -9.90087 -9.90056 -9.90046 -9.90024 -9.89959 -9.89919 -9.89919 -9.89302 -7.67419 -5.69746 -5.69190 -5.68287 -1.03838 -0.81595 -0.79160 -0.76700 -0.71996 -0.68106 -0.67904 -0.67036 -0.62065 -0.57067 -0.55019 -0.54616 -0.52192 -0.52101 -0.49253 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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 -88.07012 -18.82122 -14.05725 -9.94909 -9.92316 -9.91407 -9.90275 -9.90087 -9.90056 -9.90046 -9.90024 -9.89959 -9.89919 -9.89919 -9.89302 -7.67419 -5.69746 -5.69190 -5.68287 -1.03838 -0.81595 -0.79160 -0.76700 -0.71996 -0.68106 -0.67904 -0.67036 -0.62065 -0.57067 -0.55019 -0.54616 -0.52192 -0.52101 -0.49253 -0.46527 -0.42255 -0.41131 -0.40589 -0.39788 -0.39360 -0.38910 -0.37581 -0.37467 -0.35472 -0.33915 -0.33340 -0.30952 -0.30639 -0.30266 -0.29490 -0.27979 -0.25184 -0.23162 -0.22723 -0.22532 -0.19094 -0.16099 -0.03878 -0.03481 -0.03238 -0.01678 0.02123 0.04677 0.05486 0.06370 0.10474 0.11082 0.11338 0.12606 0.13237 0.13840 0.14383 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0.10550 0.18254 0.05483 0.22198 -0.05832 -0.03906 0.12568 -0.14943 -0.27332 -0.08414 -0.07830 0.05972 -0.14860 0.16289 0.07685 -0.05966 0.05586 0.13629 0.04976 0.02721 -0.08965 -0.07368 -0.06865 0.06047 0.07583 0.09540 -0.09561 0.08125 0.04194 0.12168 -0.07710 -0.15102 0.13654 -0.01662 -0.26824 -0.02124 -0.06218 0.01747 -0.04689 0.05389 -0.00275 0.17062 -0.03656 0.01141 0.08343 -0.03290 -0.03779 0.10713 0.03904 -0.04117 0.05815 -0.24199 0.53266 -0.56175 0.36181 0.03641 -1.24196 -0.23456 0.08560 0.31219 1.43510 0.11700 -0.00352 -0.07709 0.02260 -0.18692 -0.09009 0.01976 0.03674 -0.07886 -0.13025 0.12772 -0.09662 0.04398 -0.03267 -0.14563 0.04640 0.06827 -0.08067 -0.06138 0.16948 -0.11946 0.00450 0.09749 -0.00057 -0.00601 0.00191 -0.02089 -0.01158 0.00391 0.00673 0.00708 -0.00350 -0.00400 0.00891 -0.00550 0.00070 -0.00857 0.00229 -0.00307 0.00273 -0.03501 -0.00429 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|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 0.74099 1.22742 0.97698 1.00794 1.06661 0.86388 1.78922 1.79768 1.81116 0.21185 0.21114 0.20863 0.58997 0.69014 0.86710 0.23279 0.55464 0.88279 1.13243 0.85929 0.96132 0.92398 1.15016 1.05936 1.20882 0.32070 0.36599 0.38250 1.15903 0.83131 0.81569 0.71771 1.03327 0.97316 1.09254 0.28232 0.20391 0.31448 1.17430 0.81404 0.73812 0.59296 0.85439 0.88647 0.88764 0.05119 0.09926 0.17676 1.17436 0.81398 0.74562 0.58107 0.85365 0.83003 0.92705 0.12348 0.08548 0.06897 1.17439 0.81406 0.77194 0.27639 0.82556 0.87578 0.88512 -0.03560 -0.06362 -0.03594 1.17438 0.81404 0.75519 0.51433 0.89303 0.88534 0.84568 -0.01619 0.22240 0.16190 1.17438 0.81401 0.75673 0.49929 0.90281 0.86549 0.85314 0.03414 0.03238 0.20613 1.17426 0.81415 0.74454 0.51294 0.91119 0.87549 0.87596 0.19037 0.11856 0.19876 1.17427 0.81412 0.74710 0.52180 0.89409 0.89996 0.86398 0.09940 0.20685 0.18384 1.17437 0.81403 0.75704 0.49488 0.86173 0.85391 0.91215 0.14709 0.07399 0.10547 1.17437 0.81405 0.75551 0.51399 0.85304 0.85027 0.92619 0.06150 0.12828 0.21113 1.17439 0.81411 0.75773 0.49925 0.84722 0.85007 0.92685 0.07803 0.12450 0.14865 1.17439 0.81414 0.75757 0.49638 0.85563 0.85023 0.91833 0.17238 0.10374 0.07217 1.17438 0.81415 0.75652 0.51117 0.85818 0.86192 0.90498 0.16951 0.19074 -0.00015 0.51806 0.22736 0.51817 0.23255 0.51890 0.25768 0.51470 0.22157 0.51804 0.22828 0.51810 0.22289 0.52034 0.24638 0.52031 0.24618 0.52046 0.24620 0.50116 0.20490 0.49896 0.14262 -3.6053 -1.1230 -0.6376 3.8296 -63.0100 -100.7482 -87.7020 -7.0553 3.0305 -4.1243 20.8100 -16.9281 -3.8819 -7.0553 3.0305 -4.1243 -193.3118 -35.7437 -12.8037 6.2594 -45.1103 6.5419 -6.7159 -18.4918 -9.7368 17.9429 -3337.4455 -960.4769 -478.0333 -36.7835 20.8872 -98.5180 -28.7199 -11.8318 -16.3656 -924.5618 -739.1720 -224.8013 -47.6503 -23.0965 -17.9304 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 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881952 0.000000 6.090035 1.470164 0.000000 1.839365 5.079939 4.253500 0.000000 1.851391 7.456221 6.821918 2.885431 0.000000 4.673595 2.429394 1.420573 2.835318 5.437743 0.000000 2.828131 4.866741 3.734585 1.415814 3.720748 2.452351 0.000000 2.830271 4.230218 3.758123 1.414299 3.665960 2.447096 2.445191 0.000000 4.144053 3.716838 2.443128 2.450118 4.938535 1.423601 1.408312 2.824725 0.000000 4.149226 2.828384 2.480714 2.454159 4.901217 1.419224 2.831357 1.410224 2.458618 0.000000 2.882234 6.846016 6.333171 3.100546 1.413210 5.057759 3.721795 3.653667 4.665683 4.615609 0.000000 2.787584 8.854801 8.236149 4.211590 1.417620 6.846117 5.034162 4.972666 6.309090 6.263538 2.453823 0.000000 4.183984 7.809948 7.416956 4.506293 2.443488 6.238188 5.035728 4.954698 5.880278 5.814747 1.414282 2.824084 0.000000 4.119783 9.611388 9.088219 5.328276 2.447737 7.752163 6.065488 5.989353 7.247130 7.186875 2.829058 1.412249 2.441983 0.000000 4.682148 9.153869 8.735432 5.456068 2.832945 7.498767 6.074296 5.990057 7.072191 7.003424 2.457204 2.454106 1.413593 1.415207 0.000000 2.949468 5.837188 4.613813 2.175748 3.762371 3.445612 1.094609 3.435767 2.173704 3.925950 3.901132 4.919663 5.130697 5.938020 6.034602 0.000000 2.951808 4.879702 4.648617 2.173340 3.663354 3.439725 3.435441 1.094842 3.919537 2.173597 3.782559 4.805095 4.986058 5.796721 5.880576 4.337065 0.000000 5.000091 4.071230 2.669918 3.441695 5.738307 2.191468 2.172557 3.921504 1.096800 3.454529 5.417247 7.066603 6.541605 7.954590 7.734087 2.500839 5.016312 0.000000 5.010985 2.484959 2.719928 3.446787 5.674597 2.176612 3.923793 2.180887 3.446460 1.092683 5.325664 6.989209 6.418242 7.847333 7.606766 5.018355 2.513233 4.355205 0.000000 3.045089 5.793033 5.289392 2.581156 2.180993 4.066399 3.048253 2.990853 3.766011 3.724231 1.094718 3.447403 2.179987 3.923771 3.447439 3.432595 3.339465 4.531301 4.451405 0.000000 2.881035 9.459876 8.782802 4.588442 2.184997 7.367399 5.445738 5.395226 6.793891 6.756612 3.447301 1.096113 3.920195 2.178543 3.446246 5.263131 5.168023 7.552348 7.492323 4.354148 0.000000 5.053075 7.642322 7.362492 5.052803 3.432741 6.326030 5.439058 5.356959 6.062159 5.992221 2.171499 3.920119 1.096059 3.438153 2.180325 5.601207 5.456389 6.649374 6.512656 2.498814 5.016231 0.000000 4.957456 10.690506 10.164770 6.318179 3.437586 8.816545 7.066454 6.989535 8.288397 8.226080 3.924959 2.170917 3.438442 1.095930 2.182738 6.876153 6.732728 8.982510 8.871942 5.019676 2.498294 4.349206 0.000000 5.777263 9.949099 9.597322 6.508374 3.928309 8.416292 7.078755 6.989656 8.013723 7.938438 3.449700 3.446722 2.182329 2.183168 1.095364 7.023052 6.860134 8.631729 8.489885 4.351905 4.350917 2.516714 2.518955 0.000000 6.604437 2.030674 1.028933 4.786784 7.208005 2.078307 4.022417 4.500827 2.633915 3.323471 6.612289 8.620025 7.607747 9.397114 8.956142 4.743203 5.453353 2.469229 3.643852 5.547692 9.220073 7.461513 10.481219 9.768707 0.000000 7.364564 0.994252 1.956380 5.589125 8.109624 2.983678 5.420647 4.674058 4.279640 3.277119 7.614353 9.496437 8.640364 10.329450 9.953359 6.397106 5.250671 4.613479 2.795195 6.590385 10.026685 8.531276 11.394490 10.781195 2.599309 0.000000 1.2536886 0.2415666 0.2213256 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 34277 LenC2= 6010 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.708069477800 -990.777677249898 -0.069607772097 -990.945347678167 -0.167670428269 -990.950447760868 -0.005100082701 -990.962001047476 -0.011553286609 -990.962838160550 -0.000837113074 -990.962899684081 -0.000061523531 -990.962907722686 -0.000008038605 -990.962909415507 -0.000001692821 -990.962911967985 -0.000002552477 -990.962912177447 -0.000000209463 -990.962912094732 0.000000082715 -990.962912228612 -0.000000133879 -990.962912230836 -0.000000002224 -990.962912230893 -0.000000000058 -990.962912230927 -0.000000000034 -990.962912230929 -0.000000000002 -990.962912231 17 9.879116138801e+02 -4.314676137572e+03 1.342314400008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41842642e+00 -4.41819142e-01 -2.50849678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008169476 0.035782438 0.012039953 -0.001479739 -0.035568947 0.009101354 0.026671212 0.050890424 -0.025798280 0.001695733 -0.002002497 -0.001630222 -0.001699086 -0.002174818 -0.000635908 -0.030790105 -0.022718269 0.002299476 -0.004542682 0.005708209 -0.006633714 -0.004282395 -0.006433825 0.005728458 -0.003420234 0.011912765 -0.011691685 0.010528185 -0.011460834 0.015760869 -0.003049529 -0.002150640 -0.014686394 0.005131288 0.003245304 0.013436709 -0.000854133 -0.004243604 -0.009061550 0.008482614 -0.003834765 0.005402047 0.009511421 -0.010651062 -0.001777708 0.003407298 0.003874648 -0.002089701 0.005045082 -0.000194815 0.002642518 -0.004719803 0.002059802 -0.004722947 -0.004345609 -0.004226589 0.000158558 -0.005138132 0.003753030 -0.001537521 -0.002752220 0.003911049 0.004404370 -0.000327807 -0.002431095 -0.006182096 0.003996700 -0.001821075 0.004876998 0.004363391 -0.005141823 -0.001349702 -0.002914757 -0.001616354 -0.009795271 -0.016686169 -0.004466658 0.021741389 0.050890424 0.012081126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.987525086188 -990.987737986475 -0.000212900287 -990.987734612924 0.000003373550 -990.987740073055 -0.000005460130 -990.987671062510 0.000069010545 -990.987671065413 -0.000000002903 -990.987671310483 -0.000000245070 -990.987671507032 -0.000000196549 -990.987671529712 -0.000000022681 -990.987671530000 -0.000000000288 -990.987671530038 -0.000000000038 -990.987671530060 -0.000000000022 -990.987671530 12 9.868956864469e+02 -4.271762629849e+03 1.321302862239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -88.085816 -18.815558 -14.069411 -9.960042 -9.934125 -9.933797 -9.918533 -9.917587 -9.916713 -9.911564 -9.905059 -9.904501 -9.904324 -9.901968 -9.900160 -7.687113 -5.710562 -5.705210 -5.696206 -0.994892 -0.821125 -0.781444 -0.768394 -0.713176 -0.687039 -0.673155 -0.668307 -0.621175 -0.566820 -0.550761 -0.541384 -0.520618 -0.492852 -0.488404 -0.460630 -0.426774 -0.412817 -0.402110 -0.398930 -0.396423 -0.386496 -0.383384 -0.372748 -0.358822 -0.336848 -0.327744 -0.314538 -0.310012 -0.299169 -0.291186 -0.267311 -0.262196 -0.249807 -0.236680 -0.222779 -0.191856 -0.182044 -0.049930 -0.047179 -0.033294 -0.029473 -0.005744 0.020216 0.038137 0.049482 0.075735 0.094494 0.101755 0.105997 0.121744 0.136462 0.141773 0.144905 0.148858 0.156831 0.159396 0.163987 0.178993 0.208466 0.215732 0.226064 0.237107 0.259015 0.262798 0.272452 0.277403 0.294147 0.297418 0.311602 0.316654 0.325464 0.332465 0.338282 0.342402 0.348044 0.355621 0.361875 0.369763 0.374141 0.375061 0.388541 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2.929213 2.812717 2.919601 2.866890 3.067123 2.855799 3.024928 3.033703 3.097079 2.970690 3.184137 2.606710 2.539956 2.611097 2.674137 2.737610 2.700615 2.680183 3.888631 3.337507 2.992407 4.399472 13.881130 13.834172 13.887290 29.810756 57.408871 57.407043 57.408417 57.406360 57.406913 57.407635 57.392673 57.393203 57.395132 57.396048 57.382357 57.381431 80.067947 105.852656 495.344621 9.868956864469D+02 PT2145.500S 2017-07-20T16:15:40.000+02:00 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 S O N C C C C C C C C C C C C H H H H H H H H H H H 0.269064 -0.364538 -0.423422 -0.275155 -0.203703 0.511920 -0.250112 -0.138505 -0.416217 -0.405400 -0.194657 -0.288337 -0.220802 -0.214945 -0.241394 0.254579 0.249285 0.223427 0.263729 0.253688 0.259010 0.233273 0.233513 0.233343 0.293938 0.358419 0.00000 -9.93380 -9.91853 -9.91759 -9.91671 -9.91156 -9.90506 -9.90450 -9.90432 -9.90197 -9.90016 -7.68711 -5.71056 -5.70521 -5.69621 -0.99489 -0.82113 -0.78144 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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 -88.08582 -18.81556 -14.06941 -9.96004 -9.93412 -9.93380 -9.91853 -9.91759 -9.91671 -9.91156 -9.90506 -9.90450 -9.90432 -9.90197 -9.90016 -7.68711 -5.71056 -5.70521 -5.69621 -0.99489 -0.82113 -0.78144 -0.76839 -0.71318 -0.68704 -0.67315 -0.66831 -0.62117 -0.56682 -0.55076 -0.54138 -0.52062 -0.49285 -0.48840 -0.46063 -0.42677 -0.41282 -0.40211 -0.39893 -0.39642 -0.38650 -0.38338 -0.37275 -0.35882 -0.33685 -0.32774 -0.31454 -0.31001 -0.29917 -0.29119 -0.26731 -0.26220 -0.24981 -0.23668 -0.22278 -0.19186 -0.18204 -0.04993 -0.04718 -0.03329 -0.02947 -0.00574 0.02022 0.03814 0.04948 0.07573 0.09449 0.10176 0.10600 0.12174 0.13646 0.14177 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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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|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 0.74104 1.22734 0.97807 1.00705 1.07691 0.86473 1.78838 1.80262 1.80449 0.21205 0.21038 0.21008 0.57682 0.75179 0.77570 0.26708 0.72179 0.76680 1.13254 0.85925 0.96530 0.93580 1.17009 0.95381 1.24775 0.37813 0.33229 0.43662 1.15949 0.83075 0.85160 0.81206 1.05824 0.88035 1.03285 0.29030 0.21813 0.23846 1.17439 0.81405 0.73836 0.61185 0.83150 0.87400 0.87456 0.09309 0.14009 0.12271 1.17449 0.81399 0.74862 0.62145 0.88040 0.83620 0.83720 0.01283 0.10704 0.13193 1.17444 0.81407 0.77214 0.33464 0.80586 0.87781 0.87942 -0.06058 -0.03416 0.00949 1.17443 0.81405 0.75799 0.51757 0.88412 0.86307 0.85246 0.02264 0.22172 0.08845 1.17443 0.81404 0.75771 0.52238 0.88267 0.84441 0.87133 0.00288 0.10048 0.22220 1.17433 0.81415 0.74632 0.54106 0.89071 0.85907 0.88108 0.15127 0.14121 0.19990 1.17434 0.81414 0.74909 0.52733 0.89350 0.88120 0.85356 0.13587 0.19427 0.13297 1.17437 0.81410 0.75272 0.52075 0.94786 0.83926 0.83062 0.14678 0.05343 0.09020 1.17438 0.81414 0.75255 0.52591 0.89602 0.86545 0.85444 -0.04715 0.20395 0.21470 1.17443 0.81414 0.75636 0.52389 0.91239 0.84968 0.83760 -0.03145 0.19576 0.20777 1.17443 0.81417 0.75743 0.51226 0.93271 0.83813 0.82811 0.14029 0.09319 0.12086 1.17441 0.81420 0.75453 0.51884 0.92065 0.84991 0.83650 0.06839 0.15199 0.15298 0.51331 0.22824 0.51325 0.22864 0.51356 0.25760 0.51104 0.23146 0.51269 0.23354 0.51468 0.24661 0.51601 0.25850 0.51592 0.25741 0.51581 0.25652 0.49840 0.20512 0.48359 0.14582 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 S O N C C C C C C C C C C C C H H H H H H H H H H H 0.216865 -0.411589 -0.372239 -0.274596 -0.164156 0.426885 -0.196505 -0.192526 -0.399106 -0.356263 -0.170092 -0.254378 -0.240567 -0.211599 -0.242407 0.258446 0.258103 0.228840 0.257502 0.253765 0.238710 0.225487 0.226673 0.227675 0.296483 0.370590 0.00000 -1.06643721e+00 -2.79677990e-01 -5.58607200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7106 -0.7109 -1.4198 3.1414 -71.1721 -97.3244 -91.3152 0.1902 1.9820 -3.2454 15.4318 -10.7205 -4.7113 0.1902 1.9820 -3.2454 -78.9417 -17.3470 -51.9393 3.0141 -27.8051 -11.9206 -25.5255 -12.2877 -19.6285 31.8751 -4048.2600 -750.9410 -564.8278 93.7901 -87.2532 -67.4327 -126.4435 -56.3730 -121.7706 -993.0602 -872.8791 -199.0217 -57.4366 -66.1949 -16.7370 0 -990.9876715 8.489E-9 1.114E-5 11.4731594,-7.9704316,-3.5027278,0.1413962,1.4735733,-2.4128613 C01 [X(C12H11N1O1S1)] -1.0664372 -0.279678 -0.5586072 @ 0.000010929 0.000005635 -0.000007830 0.000012723 0.000013615 0.000009023 -0.000002870 -0.000014124 -0.000015915 -0.000018675 -0.000005589 -0.000012444 0.000009752 0.000038571 0.000008419 -0.000009478 -0.000017601 0.000030957 0.000001977 -0.000011205 -0.000010873 -0.000009775 0.000014347 0.000002706 -0.000001238 0.000008391 -0.000002167 0.000023809 -0.000002792 0.000006822 0.000006271 -0.000029477 -0.000018789 0.000001850 0.000001291 -0.000011081 -0.000008415 0.000002131 0.000010728 -0.000006889 -0.000008203 -0.000000400 0.000003580 0.000010366 -0.000006279 -0.000001105 -0.000001032 -0.000012133 0.000008672 0.000007821 -0.000000257 -0.000003052 -0.000008117 0.000002034 -0.000007700 0.000003581 0.000003374 -0.000001386 -0.000001753 0.000004562 -0.000002150 0.000010695 -0.000008087 -0.000002334 -0.000005088 0.000004895 -0.000001244 0.000010875 -0.000007716 -0.000000527 -0.000001098 0.000003937 0.000000189 -0.000024625 0.000009130 -0.000002914 0.000003384 0.000017383 206.19949999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146686 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21509.inp" -scrdir="/scratch/" chk=000146686-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 000146686 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000035 0.082784 0.033551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.972925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.5764151793 180 416 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881952 0.000000 6.090034 1.470165 0.000000 1.839364 5.079939 4.253499 0.000000 1.851391 7.456220 6.821917 2.885430 0.000000 4.673595 2.429394 1.420572 2.835318 5.437742 0.000000 2.828130 4.866741 3.734585 1.415814 3.720748 2.452351 0.000000 2.830271 4.230218 3.758122 1.414300 3.665960 2.447096 2.445191 0.000000 4.144053 3.716838 2.443127 2.450118 4.938535 1.423601 1.408313 2.824725 0.000000 4.149226 2.828384 2.480713 2.454159 4.901217 1.419223 2.831357 1.410224 2.458618 0.000000 2.882234 6.846016 6.333170 3.100545 1.413211 5.057758 3.721795 3.653667 4.665683 4.615609 0.000000 2.787584 8.854801 8.236148 4.211590 1.417620 6.846117 5.034162 4.972666 6.309090 6.263538 2.453823 0.000000 4.183984 7.809947 7.416955 4.506293 2.443488 6.238187 5.035727 4.954698 5.880278 5.814747 1.414281 2.824084 0.000000 4.119783 9.611388 9.088219 5.328276 2.447737 7.752163 6.065488 5.989353 7.247131 7.186875 2.829059 1.412249 2.441984 0.000000 4.682148 9.153869 8.735432 5.456068 2.832945 7.498767 6.074296 5.990058 7.072192 7.003424 2.457205 2.454105 1.413594 1.415207 0.000000 2.949467 5.837188 4.613813 2.175747 3.762371 3.445612 1.094609 3.435767 2.173704 3.925950 3.901132 4.919663 5.130697 5.938020 6.034602 0.000000 2.951808 4.879702 4.648617 2.173340 3.663354 3.439724 3.435441 1.094842 3.919537 2.173597 3.782559 4.805095 4.986058 5.796721 5.880576 4.337065 0.000000 5.000091 4.071231 2.669918 3.441695 5.738307 2.191468 2.172557 3.921504 1.096800 3.454530 5.417247 7.066603 6.541605 7.954590 7.734087 2.500839 5.016313 0.000000 5.010985 2.484959 2.719928 3.446787 5.674597 2.176612 3.923793 2.180887 3.446460 1.092683 5.325664 6.989209 6.418242 7.847333 7.606766 5.018355 2.513233 4.355206 0.000000 3.045089 5.793033 5.289391 2.581156 2.180993 4.066398 3.048253 2.990853 3.766011 3.724231 1.094718 3.447403 2.179987 3.923771 3.447439 3.432594 3.339465 4.531300 4.451406 0.000000 2.881035 9.459876 8.782801 4.588442 2.184997 7.367399 5.445738 5.395226 6.793891 6.756612 3.447301 1.096113 3.920195 2.178543 3.446246 5.263131 5.168023 7.552348 7.492323 4.354148 0.000000 5.053075 7.642322 7.362492 5.052803 3.432741 6.326030 5.439057 5.356960 6.062160 5.992221 2.171498 3.920118 1.096058 3.438153 2.180325 5.601207 5.456389 6.649374 6.512656 2.498814 5.016230 0.000000 4.957456 10.690506 10.164769 6.318179 3.437586 8.816545 7.066454 6.989536 8.288397 8.226080 3.924959 2.170917 3.438443 1.095930 2.182738 6.876153 6.732728 8.982510 8.871942 5.019676 2.498294 4.349206 0.000000 5.777262 9.949099 9.597321 6.508374 3.928308 8.416292 7.078754 6.989656 8.013723 7.938438 3.449699 3.446721 2.182330 2.183168 1.095364 7.023052 6.860134 8.631729 8.489885 4.351905 4.350916 2.516713 2.518954 0.000000 6.604437 2.030674 1.028934 4.786785 7.208005 2.078308 4.022417 4.500827 2.633916 3.323471 6.612289 8.620025 7.607747 9.397115 8.956143 4.743204 5.453354 2.469230 3.643853 5.547692 9.220074 7.461513 10.481220 9.768707 0.000000 7.364564 0.994253 1.956381 5.589125 8.109623 2.983678 5.420647 4.674057 4.279640 3.277118 7.614353 9.496437 8.640364 10.329451 9.953359 6.397106 5.250671 4.613480 2.795195 6.590385 10.026685 8.531277 11.394490 10.781194 2.599310 0.000000 C12H11NOS 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 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s3;s4;s4;s6s7;s6s8;s5;s5;s11;s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2536886 0.2415666 0.2213257 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= 6786 NPrTT= 34277 LenC2= 6010 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -990.745563419717 -990.796655946654 -0.051092526937 -990.964375640295 -0.167719693641 -990.967787706955 -0.003412066660 -990.986637342424 -0.018849635469 -990.987598528172 -0.000961185748 -990.987675991359 -0.000077463187 -990.987687363671 -0.000011372312 -990.987689080705 -0.000001717034 -990.987629300639 0.000059780065 -990.987629539193 -0.000000238554 -990.987629501164 0.000000038029 -990.987629622747 -0.000000121583 -990.987629628897 -0.000000006150 -990.987629629196 -0.000000000299 -990.987629629217 -0.000000000021 -990.987629629244 -0.000000000027 -990.987629629 17 9.868960480602e+02 -4.271763339091e+03 1.321303246222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 4.91D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 6.98D+01 1.32D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 5.41D-01 9.89D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 3.79D-04 1.96D-03. 61 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.02D-07 4.61D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.26D-11 5.08D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.44D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.104 -6.997 131.698 -3.538 1.422 106.910 420.411 -36.180 270.468 -12.463 4.352 209.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188.700S 2017-07-20T16:20:48.000+02:00 -88.08581 -18.81556 -14.06941 -9.96003 -9.93412 -9.93379 -9.91852 -9.91758 -9.91670 -9.91155 -9.90506 -9.90450 -9.90432 -9.90197 -9.90016 -7.68711 -5.71055 -5.70520 -5.69620 -0.99489 -0.82112 -0.78144 -0.76838 -0.71317 -0.68704 -0.67315 -0.66831 -0.62117 -0.56682 -0.55076 -0.54138 -0.52061 -0.49284 -0.48840 -0.46063 -0.42677 -0.41281 -0.40211 -0.39893 -0.39642 -0.38650 -0.38339 -0.37275 -0.35882 -0.33684 -0.32774 -0.31454 -0.31001 -0.29917 -0.29119 -0.26731 -0.26219 -0.24980 -0.23668 -0.22278 -0.19185 -0.18204 -0.04993 -0.04718 -0.03329 -0.02947 -0.00574 0.02023 0.03814 0.04949 0.07574 0.09449 0.10176 0.10601 0.12175 0.13646 0.14178 0.14491 0.14886 0.15683 0.15939 0.16399 0.17900 0.20848 0.21572 0.22607 0.23712 0.25902 0.26281 0.27248 0.27741 0.29417 0.29743 0.31162 0.31666 0.32545 0.33247 0.33829 0.34240 0.34807 0.35564 0.36188 0.36977 0.37415 0.37511 0.38854 0.39611 0.40020 0.40905 0.41530 0.41766 0.42853 0.43342 0.43701 0.44026 0.45013 0.45299 0.47289 0.47479 0.50248 0.51258 0.51587 0.52769 0.57221 0.58999 0.59509 0.60532 0.61116 0.61965 0.62835 0.65065 0.65550 0.66925 0.68457 0.68917 0.71372 0.73729 0.74579 0.77862 0.79785 0.82156 0.83926 0.87884 0.88750 0.91218 0.92091 0.92852 0.93675 0.97021 0.98363 1.00080 1.01428 1.03761 1.04082 1.06983 1.12866 1.16722 1.17643 1.20426 1.27369 1.30919 1.32266 1.40674 1.46706 1.49337 1.57742 5.15360 5.16990 5.26646 7.52250 22.27732 22.30033 22.51889 22.55156 22.55453 22.56460 22.62509 22.64409 22.67429 22.68138 22.76789 22.77760 31.46678 41.41516 191.78856 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 S O N C C C C C C C C C C C C H H H H H H H H H H H 0.216896 -0.411601 -0.372221 -0.274549 -0.164181 0.426856 -0.196575 -0.192561 -0.399144 -0.356154 -0.170087 -0.254376 -0.240514 -0.211617 -0.242417 0.258428 0.258106 0.228858 0.257474 0.253777 0.238697 0.225471 0.226673 0.227682 0.296484 0.370596 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 S O N C C C C C C C C C C C C 0.216896 -0.041005 -0.075737 -0.274549 -0.164181 0.426856 0.061852 0.065545 -0.170286 -0.098680 0.083689 -0.015679 -0.015043 0.015056 -0.014735 0.00000 -1.10137263e+00 4.77698078e-01 2.93576444e-01 2.46103994e+02 -6.99732423e+00 1.31698416e+02 -3.53847797e+00 1.42172864e+00 1.06909660e+02 -15.7592 -6.1286 -0.0018 -0.0010 -0.0004 2.9362 7.5022 29.0753 39.1976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6118 29.0133 39.1842 91.4369 139.0375 165.1382 189.2665 231.8054 266.2932 310.8716 354.7091 386.1617 401.3494 408.9652 423.3100 467.9549 481.8712 531.5212 588.3869 611.0779 626.9140 667.5721 681.2309 693.6286 711.6134 744.0296 814.4531 835.7409 839.4553 841.2624 904.6540 946.4444 964.3993 969.1833 971.1033 982.7823 988.4826 993.3898 1016.9840 1062.2935 1079.2302 1082.9430 1110.4921 1170.5112 1178.9499 1187.1795 1247.6486 1287.1803 1306.8092 1318.0885 1346.3927 1376.4670 1406.5751 1427.2894 1442.1746 1460.7789 1477.7869 1579.7395 1585.2504 1591.7460 1607.0492 3123.3090 3124.6765 3129.9571 3143.0924 3150.3815 3153.6387 3160.1085 3166.0000 3181.3298 3453.2473 3520.0556 4.3781 4.0140 5.8609 4.7400 4.8757 4.6926 6.9737 5.3547 5.3306 3.3359 1.4953 8.0621 2.8623 3.0205 6.7595 3.2069 3.3708 3.1800 3.0889 6.3042 6.6507 6.7398 3.2017 2.2745 3.8493 1.4849 1.5128 1.5254 2.5118 1.2657 1.3733 1.3446 1.9050 1.9106 1.4939 6.3497 1.3062 3.7007 3.3986 2.4424 1.5933 2.8160 1.3371 1.0496 1.1120 1.1190 1.9819 1.2872 1.3250 1.4723 2.8594 7.9730 4.4111 2.2031 1.3895 2.0330 2.5628 5.8588 6.2590 5.9560 6.2213 1.0846 1.0888 1.0878 1.0929 1.0899 1.0950 1.0956 1.1014 1.0950 1.0770 1.0685 0.0001 0.0020 0.0053 0.0233 0.0555 0.0754 0.1472 0.1695 0.2227 0.1899 0.1108 0.7083 0.2716 0.2976 0.7136 0.4138 0.4611 0.5293 0.6300 1.3870 1.5400 1.7697 0.8754 0.6448 1.1485 0.4843 0.5912 0.6277 1.0429 0.5278 0.6622 0.7096 1.0439 1.0574 0.8301 3.6134 0.7520 2.1516 2.0710 1.6239 1.0934 1.9458 0.9715 0.8473 0.9106 0.9292 1.8177 1.2565 1.3332 1.5071 3.0540 8.9003 5.1419 2.6443 1.7027 2.5560 3.2975 8.6145 9.2672 8.8910 9.4665 6.2336 6.2636 6.2786 6.3615 6.3734 6.4163 6.4463 6.5043 6.5295 7.5668 7.8009 0.6624 0.0962 0.5523 0.6285 3.0883 0.1708 0.3201 0.6909 5.3348 5.2240 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