Gaussian 09 GINC-KIMIK2030 CBGUSER 000078527 EM64L-G09RevD.01 13-Jun-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 273.02886999999987 1 1 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18378.inp" -scrdir="/scratch/" chk=000078527.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 000078527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 6 3 5 6 4 7 8 10 11 14 15 9 12 16 9 17 18 13 19 20 21 22 13 23 24 2.1115 1.3961 1.4653 1.3815 1.4145 1.4014 1.4002 1.4038 1.5157 1.0916 1.0905 1.3886 1.3941 1.0827 1.3905 1.0878 1.0866 1.3967 1.0879 1.0934 1.0945 1.0947 1.3939 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 8 2 2 2 11 11 14 1 1 2 3 3 12 4 4 9 6 6 8 4 4 13 5 5 5 20 20 21 7 7 13 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 6 4 7 7 8 10 10 11 14 15 14 15 15 2 9 9 12 16 16 9 17 17 8 18 18 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 120.5385 119.6222 119.8392 119.9702 119.743 120.2868 119.0971 118.7739 122.1289 109.4455 110.841 110.6059 112.2554 111.4924 102.0437 121.942 116.782 121.276 120.0266 124.2281 115.7197 120.4313 120.5825 118.9863 119.6032 121.6808 118.716 120.5434 120.5718 118.8848 112.267 110.0908 111.3053 107.9979 107.2099 107.7901 120.1104 120.0126 119.8756 120.2588 119.8445 119.8966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 7 7 2 2 4 4 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 15 1 1 2 2 3 3 16 16 4 4 17 17 4 4 19 19 7 7 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 4 7 4 7 11 14 15 11 14 15 1 9 1 9 8 10 8 10 12 16 12 16 9 17 9 17 13 19 13 19 20 21 22 20 21 22 20 21 22 8 18 8 18 13 23 13 23 6 18 6 18 12 24 12 24 10 24 10 24 -179.8981 0.1051 0.0043 -179.9926 -90.0015 34.3428 146.7794 90.0963 -145.5593 -33.1228 -179.9466 -0.0087 -0.0436 179.8944 -0.0006 -179.9856 179.9963 0.0113 179.9923 1.9094 -0.0045 -178.0875 0.0011 179.9945 179.9855 -0.0211 -0.0126 179.9686 -179.9971 -0.0159 -57.7034 -178.0533 62.4854 178.7825 58.4326 -61.0287 64.9894 -55.3604 -174.8218 179.9502 -0.0461 0.0091 -179.9872 -0.0011 -179.583 178.2396 -1.3423 -0.0053 179.9912 -179.9988 -0.0023 0.0072 179.9028 -179.9744 -0.0788 -0.0002 -179.8958 179.5823 -0.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4786 LenP2D= 16922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 6.09D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00974 0.01496 0.01845 0.02004 0.02021 0.02049 0.02087 0.02104 0.02105 0.02147 0.02149 0.02154 0.02166 0.02183 0.02225 0.02388 0.04444 0.05046 0.05486 0.05852 0.09474 0.12177 0.13971 0.14455 0.15980 0.16000 0.16000 0.16009 0.16012 0.16072 0.16115 0.16365 0.21950 0.22029 0.22460 0.22798 0.24189 0.24662 0.24861 0.25881 0.30349 0.32149 0.34293 0.34307 0.34462 0.34711 0.34966 0.35063 0.35104 0.35212 0.35254 0.35314 0.35681 0.37861 0.40560 0.42378 0.43509 0.44629 0.45510 0.45845 0.46083 0.46692 0.47025 0.50114 0.60334 RFO step: Lambda=-6.65803231D-08. 1 2 0.00087734 0.00000076 0.00000067 0.00000009 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 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 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 4.01987 2.68831 2.85465 2.59683 2.73273 2.69314 2.69489 2.70440 2.90876 2.07924 2.07994 2.68224 2.64843 2.06096 2.63410 2.06892 2.06127 2.63595 2.06920 2.08459 2.08567 2.08433 2.69669 2.06824 2.06636 2.06405 2.10389 2.11502 2.07580 2.12686 2.08053 2.07691 2.08616 2.12011 1.95963 1.87507 1.87357 1.95873 1.93107 1.86073 2.13328 2.03419 2.11571 2.08927 2.12666 2.06719 2.10140 2.08967 2.09209 2.09191 2.07482 2.11645 2.10348 2.07197 2.10773 1.94489 1.89938 1.95979 1.87998 1.89189 1.88535 2.12005 2.07700 2.08614 2.08673 2.10463 2.09182 -3.12119 0.02156 0.04321 -3.09723 -1.48788 0.67384 2.66932 1.63076 -2.49071 -0.49523 3.10071 -0.03446 -0.01741 3.13061 -0.02273 3.12413 3.11773 -0.01859 -3.12637 0.02763 0.01639 -3.11280 -0.00643 -3.14084 3.12979 -0.00462 0.00721 -3.13589 -3.12897 0.01111 -1.07866 3.13397 1.04761 3.09018 1.01962 -1.06674 1.01420 -1.05636 3.14046 -3.13111 0.01330 0.00440 -3.13438 -0.00287 -3.14100 3.12674 -0.01140 0.01602 -3.12845 -3.13276 0.00595 0.00636 -3.14005 -3.13369 0.00309 -0.00873 3.13764 3.12939 -0.00743 0.00002 0.00001 -0.00002 0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00000 -0.00010 -0.00008 0.00001 -0.00003 -0.00007 -0.00002 0.00002 -0.00001 0.00006 0.00001 0.00006 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00014 0.00010 -0.00001 -0.00001 0.00003 -0.00006 -0.00007 0.00007 0.00003 0.00015 -0.00012 0.00000 -0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00012 -0.00008 -0.00004 0.00014 -0.00010 -0.00003 0.00014 0.00003 -0.00002 -0.00006 -0.00007 -0.00004 0.00004 -0.00001 0.00004 -0.00006 0.00002 -0.00017 0.00012 -0.00016 0.00013 0.00026 0.00020 0.00006 0.00024 0.00019 0.00005 -0.00005 0.00002 -0.00004 0.00003 0.00025 0.00021 -0.00004 -0.00008 -0.00020 -0.00014 0.00009 0.00016 -0.00020 -0.00004 -0.00016 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00048 -0.00053 -0.00056 -0.00036 -0.00041 -0.00044 -0.00033 -0.00038 -0.00041 0.00010 0.00004 0.00003 -0.00003 -0.00003 -0.00005 -0.00009 -0.00011 0.00006 0.00012 -0.00011 -0.00005 0.00006 -0.00001 0.00007 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00010 0.00014 0.00001 0.00012 0.00018 0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00005 0.00002 0.00008 -0.00001 0.00004 0.00002 -0.00012 -0.00002 0.00013 -0.00003 0.00013 -0.00009 -0.00001 0.00000 0.00001 0.00010 0.00006 0.00002 -0.00024 0.00013 -0.00008 0.00014 -0.00009 -0.00005 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00005 -0.00005 0.00004 -0.00004 0.00000 0.00016 -0.00001 -0.00017 0.00002 0.00004 -0.00004 0.00003 -0.00009 0.00006 -0.00003 -0.00004 0.00007 0.00001 0.00003 0.00028 0.00030 0.00078 0.00059 0.00054 0.00051 0.00032 0.00027 -0.00012 -0.00030 0.00016 -0.00001 -0.00014 -0.00004 -0.00015 -0.00006 0.00000 0.00010 0.00001 0.00011 0.00001 0.00004 -0.00009 -0.00006 0.00005 -0.00004 0.00015 0.00006 -0.00170 -0.00182 -0.00167 -0.00169 -0.00180 -0.00165 -0.00152 -0.00163 -0.00148 -0.00001 0.00004 0.00016 0.00021 0.00004 0.00003 -0.00005 -0.00007 -0.00001 -0.00006 -0.00005 -0.00010 0.00001 -0.00012 0.00010 -0.00003 -0.00006 0.00008 -0.00004 0.00009 0.00010 0.00006 -0.00003 0.00011 0.00009 -0.00003 -0.00001 -0.00003 -0.00011 0.00001 0.00005 -0.00003 0.00006 0.00002 0.00002 0.00001 0.00001 0.00005 0.00000 0.00002 0.00001 0.00008 -0.00003 0.00002 0.00002 -0.00011 -0.00002 0.00013 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00000 0.00009 -0.00021 0.00028 -0.00020 0.00014 -0.00010 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00006 0.00008 -0.00014 0.00000 0.00010 -0.00010 0.00013 0.00014 -0.00014 0.00000 -0.00003 -0.00010 -0.00001 -0.00005 0.00006 0.00001 -0.00010 0.00009 -0.00016 0.00015 0.00012 0.00043 0.00104 0.00080 0.00061 0.00075 0.00051 0.00032 -0.00017 -0.00028 0.00013 0.00002 0.00011 0.00017 -0.00019 -0.00013 -0.00021 -0.00004 0.00010 0.00027 -0.00020 0.00001 -0.00026 -0.00005 0.00004 -0.00005 0.00010 0.00001 -0.00218 -0.00235 -0.00222 -0.00205 -0.00222 -0.00209 -0.00184 -0.00201 -0.00189 0.00009 0.00008 0.00019 0.00018 0.00001 -0.00002 -0.00015 -0.00018 0.00005 0.00006 -0.00015 -0.00014 0.00007 -0.00013 0.00017 -0.00003 -0.00010 0.00010 -0.00007 0.00013 4.01998 2.68837 2.85462 2.59695 2.73282 2.69311 2.69488 2.70437 2.90865 2.07925 2.07999 2.68220 2.64849 2.06098 2.63413 2.06893 2.06128 2.63600 2.06920 2.08461 2.08568 2.08441 2.69666 2.06826 2.06638 2.06393 2.10387 2.11514 2.07581 2.12684 2.08053 2.07688 2.08614 2.12015 1.95967 1.87507 1.87366 1.95852 1.93135 1.86053 2.13342 2.03409 2.11566 2.08927 2.12670 2.06715 2.10140 2.08969 2.09206 2.09197 2.07490 2.11631 2.10348 2.07206 2.10764 1.94502 1.89952 1.95965 1.87999 1.89186 1.88525 2.12004 2.07695 2.08619 2.08674 2.10453 2.09191 -3.12135 0.02171 0.04333 -3.09679 -1.48683 0.67464 2.66993 1.63151 -2.49020 -0.49491 3.10053 -0.03474 -0.01728 3.13063 -0.02262 3.12430 3.11754 -0.01872 -3.12658 0.02759 0.01649 -3.11253 -0.00662 -3.14083 3.12953 -0.00467 0.00726 -3.13594 -3.12887 0.01111 -1.08084 3.13162 1.04538 3.08813 1.01741 -1.06883 1.01236 -1.05837 3.13858 -3.13102 0.01338 0.00459 -3.13420 -0.00286 -3.14103 3.12659 -0.01158 0.01608 -3.12839 -3.13291 0.00580 0.00643 -3.14018 -3.13352 0.00306 -0.00883 3.13774 3.12932 -0.00729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.005886 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478396e-07 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 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 6 3 5 6 4 7 8 10 11 14 15 9 12 16 9 17 18 13 19 20 21 22 13 23 24 2.1272 1.4226 1.5106 1.3742 1.4461 1.4251 1.4261 1.4311 1.5393 1.1003 1.1007 1.4194 1.4015 1.0906 1.3939 1.0948 1.0908 1.3949 1.095 1.1031 1.1037 1.103 1.427 1.0945 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 8 2 2 2 11 11 14 1 1 2 3 3 12 4 4 9 6 6 8 4 4 13 5 5 5 20 20 21 7 7 13 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 7 7 2 2 4 4 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 15 1 1 2 2 3 3 16 16 4 4 17 17 4 4 19 19 7 7 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 4 7 4 7 11 14 15 11 14 15 1 9 1 9 8 10 8 10 12 16 12 16 9 17 9 17 13 19 13 19 20 21 22 20 21 22 20 21 22 8 18 8 18 13 23 13 23 6 18 6 18 12 24 12 24 10 24 10 -178.8312 1.2353 2.4756 -177.4579 -85.249 38.6084 152.9408 93.4356 -142.707 -28.3747 177.6573 -1.9743 -0.9973 179.371 -1.3022 178.9997 178.633 -1.065 -179.1279 1.5832 0.9388 -178.3501 -0.3682 -179.9567 179.3237 -0.2648 0.4133 -179.6734 -179.277 0.6363 -61.8024 179.5631 60.0235 177.0545 58.42 -61.1196 58.1095 -60.525 179.9354 -179.3996 0.7618 0.2521 -179.5865 -0.1643 -179.9662 179.1488 -0.6531 0.9182 -179.2472 -179.4939 0.3407 0.3644 -179.9114 -179.5471 0.1772 -0.5002 179.7735 179.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.02886999999987 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074701 0.000000 4.381824 1.396086 0.000000 4.895730 2.433698 1.414508 0.000000 3.269483 1.465330 2.484992 3.780774 0.000000 2.111520 1.381523 2.400899 2.785667 2.463805 0.000000 5.488076 2.419517 1.401359 2.442137 2.836239 3.679855 0.000000 4.328412 2.792884 2.426490 1.400240 4.258105 2.401945 3.711427 0.000000 3.004866 2.414299 2.792629 2.422064 3.749519 1.388630 4.193962 1.390469 0.000000 6.299442 3.704543 2.425474 1.403751 4.910288 4.189008 2.797030 2.453954 3.718823 0.000000 3.763338 2.433815 3.266106 4.496688 1.515732 3.247474 3.439350 4.973761 4.465651 5.543478 0.000000 6.761275 3.693993 2.421301 2.812404 4.230174 4.822179 1.394140 4.212330 5.043313 2.419794 4.731569 0.000000 7.104697 4.190703 2.794645 2.431838 5.088778 5.024452 2.415813 3.724918 4.853517 1.396655 5.639281 1.393850 0.000000 4.233933 2.115843 2.651441 4.033475 1.091551 3.309116 2.512364 4.763981 4.480298 4.955694 2.177651 3.831344 4.875108 0.000000 2.745224 2.112161 3.329764 4.501745 1.090528 2.619747 3.808435 4.744768 3.981862 5.718448 2.167465 5.191375 6.001109 1.696318 0.000000 5.614634 2.721745 2.200702 3.449341 2.536959 4.096724 1.082744 4.621883 4.881874 3.877203 3.006964 2.103833 3.365566 1.938684 3.499863 0.000000 5.141082 3.880475 3.420118 2.166510 5.345573 3.382204 4.603184 1.087762 2.140688 2.711983 6.023635 4.870836 4.101910 5.834992 5.807096 5.579325 0.000000 3.065076 3.405414 3.879145 3.397168 4.629351 2.166559 5.280500 2.136832 1.086625 4.587851 5.279349 6.100932 5.814691 5.426733 4.694900 5.955537 2.439687 0.000000 6.922037 4.597384 3.419942 2.169667 5.891580 4.849819 3.884689 2.713215 4.096892 1.087887 6.513893 3.396855 2.145237 5.996902 6.646346 4.964187 2.516279 4.780849 0.000000 3.244586 2.699085 3.682172 4.694431 2.179186 3.057586 4.161261 4.894526 4.201828 5.841990 1.093372 5.423294 6.146992 3.095166 2.571423 3.929522 5.884655 4.855314 6.712810 0.000000 4.337325 3.386309 4.224576 5.522082 2.152956 4.184493 4.192109 6.032306 5.471805 6.526386 1.094532 5.454658 6.497407 2.510687 2.479994 3.525791 7.092969 6.245162 7.528318 1.770028 0.000000 4.624316 2.722770 3.088669 4.270611 2.168276 3.711783 2.988462 4.956487 4.729991 5.109313 1.094656 4.107649 5.042387 2.544978 3.079111 2.574591 5.958779 5.626809 6.089854 1.761242 1.768731 0.000000 7.641603 4.570469 3.406200 3.898661 4.853782 5.787779 2.153751 5.298589 6.102570 3.402649 5.242563 1.086282 2.152032 4.283279 5.815689 2.407723 5.941477 7.168566 4.288247 6.042620 5.808363 4.537628 0.000000 8.176357 5.277001 3.880947 3.413725 6.146071 6.085724 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.25745 -10.16482 -10.12825 -10.09224 -10.09192 -10.08803 -10.08496 -10.06498 -10.06332 -10.06280 -10.05578 -10.02559 -1.10204 -0.96052 -0.93341 -0.87659 -0.86234 -0.83942 -0.81227 -0.76109 -0.75306 -0.73620 -0.70119 -0.66214 -0.64304 -0.61755 -0.60025 -0.57832 -0.57578 -0.56105 -0.54970 -0.53478 -0.51972 -0.51134 -0.50284 -0.48264 -0.48135 -0.46852 -0.46245 -0.45441 -0.44544 -0.41674 -0.38984 -0.38046 -0.37395 -0.26991 -0.22450 -0.21142 -0.18567 -0.12470 -0.08985 -0.07197 -0.06247 -0.05553 -0.03668 -0.03402 -0.02778 -0.02366 -0.01328 -0.00996 0.00040 0.00546 0.01558 0.02243 0.04518 0.04768 0.05267 0.06430 0.07627 0.07789 0.08072 0.10242 0.10544 0.11171 0.12583 0.13527 0.13862 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0.00640 0.01182 0.00450 1.15924 0.83090 0.83664 0.72065 0.99407 1.00803 1.07112 0.01409 0.10205 0.36671 1.17430 0.81378 0.76740 0.31364 0.81566 0.97349 0.82044 0.01465 -0.11798 0.17714 1.17425 0.81382 0.76233 0.36991 0.95385 0.91318 0.79714 -0.14827 -0.24523 0.19658 1.17423 0.81419 0.73731 0.64963 0.95126 0.77712 0.94626 0.21414 0.07179 0.11052 1.17451 0.81403 0.75360 0.62090 0.83195 0.89468 0.78870 0.06261 0.19342 0.24456 1.17428 0.81403 0.75264 0.52157 0.93326 0.93926 0.78343 0.03504 0.12502 0.23382 1.17442 0.81390 0.76853 0.54606 0.94070 0.96663 0.69648 0.01537 0.13957 0.19166 1.17431 0.81406 0.75730 0.50751 0.94128 0.93259 0.77675 -0.09263 0.03960 0.19051 1.17436 0.81398 0.75749 0.56464 0.91749 0.96245 0.74454 0.04373 0.17836 0.21169 1.17417 0.81438 0.72589 0.67975 0.94626 0.93302 0.86371 0.19807 0.20042 0.10391 1.17442 0.81401 0.76327 0.55831 0.93686 0.95644 0.71651 0.03960 0.07350 0.20055 1.17439 0.81407 0.76056 0.54421 0.97227 0.91506 0.73338 0.14864 -0.04243 0.20481 0.51663 0.21360 0.51141 0.21214 0.51668 0.21167 0.51133 0.19680 0.50786 0.20650 0.51313 0.21414 0.51095 0.24068 0.50803 0.22763 0.51210 0.24123 0.51380 0.21080 0.51383 0.21030 -1.4794 -0.1413 0.1877 1.4980 -49.9665 -63.9334 -90.5644 0.5254 -1.5381 -2.8713 18.1883 4.2213 -22.4096 0.5254 -1.5381 -2.8713 134.8419 -3.8757 -5.7596 55.1857 -3.3491 1.4259 49.5105 -8.4524 -4.4003 -2.8814 -2436.9071 -899.5040 -186.6498 22.7640 -5.4722 88.2030 -30.4397 30.4622 -7.4117 -621.5527 -579.3982 -215.1690 -11.2345 12.2303 34.2956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.02886999999987 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087276 0.000000 4.425841 1.422593 0.000000 4.947296 2.470945 1.446100 0.000000 3.329677 1.510614 2.518091 3.845852 0.000000 2.127226 1.374186 2.428812 2.822280 2.513943 0.000000 5.569079 2.489003 1.425148 2.476582 2.892740 3.739449 0.000000 4.367156 2.825836 2.474745 1.426074 4.336360 2.434663 3.772325 0.000000 3.039559 2.434146 2.833206 2.447151 3.826835 1.419380 4.257932 1.393908 0.000000 6.378324 3.776855 2.485799 1.431109 5.003502 4.253212 2.846902 2.492557 3.762508 0.000000 3.921068 2.532643 3.311132 4.601085 1.539251 3.388702 3.434653 5.127329 4.637090 5.655691 0.000000 6.835526 3.758087 2.444339 2.825707 4.293969 4.872892 1.401489 4.251511 5.087394 2.438469 4.739745 0.000000 7.192593 4.274871 2.852781 2.453841 5.186347 5.092312 2.467533 3.763474 4.900895 1.394883 5.718711 1.427024 0.000000 4.279626 2.118613 2.633579 4.034453 1.100286 3.310466 2.549917 4.774231 4.494935 4.989094 2.204821 3.876976 4.932769 0.000000 2.733715 2.117762 3.366078 4.553743 1.100659 2.610817 3.902406 4.785274 4.007184 5.810204 2.185238 5.292199 6.116584 1.764802 0.000000 5.671604 2.766104 2.204724 3.480397 2.556187 4.132120 1.090613 4.673365 4.930868 3.936552 2.924171 2.146977 3.441238 1.987515 3.576948 0.000000 5.194385 3.920572 3.469542 2.186515 5.431095 3.428422 4.658439 1.094826 2.159078 2.729565 6.189751 4.898506 4.118241 5.846793 5.855801 5.630000 0.000000 3.048154 3.406702 3.923414 3.444853 4.681305 2.167923 5.348177 2.170467 1.090779 4.658807 5.437633 6.157830 5.882817 5.423009 4.679731 6.000172 2.505287 0.000000 6.966917 4.648019 3.471375 2.180092 5.973422 4.885361 3.941786 2.713872 4.101869 1.094973 6.631930 3.439760 2.169602 6.019234 6.715283 5.031496 2.491028 4.818439 0.000000 3.418639 2.824432 3.777862 4.866636 2.197077 3.252611 4.196141 5.124488 4.446643 6.022057 1.103116 5.472610 6.280287 3.121470 2.535443 3.874475 6.136555 5.086413 6.902127 0.000000 4.529519 3.472352 4.252595 5.610071 2.164228 4.324721 4.165520 6.176971 5.643398 6.618273 1.103688 5.438162 6.553513 2.521488 2.511454 3.422309 7.251752 6.409293 7.629273 1.782111 0.000000 4.764079 2.823503 3.125880 4.366458 2.207636 3.840853 2.954104 5.103076 4.888566 5.209939 1.102981 4.089575 5.105200 2.590310 3.115547 2.458963 6.115535 5.778698 6.203487 1.789253 1.785491 0.000000 7.724280 4.641007 3.432111 3.920143 4.916526 5.845200 2.156259 5.345907 6.155156 3.425865 5.221860 1.094466 2.184878 4.345094 5.929503 2.451585 5.976624 7.232459 4.341310 6.055390 5.757434 4.483771 0.000000 8.272237 5.368257 3.946069 3.449489 6.247545 6.162806 3.449865 4.655403 5.880093 2.166471 6.728836 2.187582 1.093470 5.934360 7.188003 4.327974 4.828875 6.814859 2.511370 7.305274 7.528248 6.045215 2.510718 0.000000 1.2507166 0.2832406 0.2357724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4783 LenP2D= 16812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 6.47D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -490.858130737745 -490.785372069850 0.072758667895 -490.988667063791 -0.203294993941 -491.039521569764 -0.050854505973 -491.055996618745 -0.016475048982 -491.057332607886 -0.001335989140 -491.057471568056 -0.000138960170 -491.057502792552 -0.000031224496 -491.057504895776 -0.000002103224 -491.057505611163 -0.000000715387 -491.057505627588 -0.000000016425 -491.057505634052 -0.000000006464 -491.057505634146 -0.000000000094 -491.057505634201 -0.000000000055 -491.057505634185 0.000000000016 -491.057505634 15 4.812924825179e+02 -2.576275919733e+03 8.759920846645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.82046648e-01 -5.55895394e-02 7.38454928e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005539764 0.000483047 0.000209551 -0.014907166 0.025698803 0.008344910 -0.007987630 -0.018519245 0.002867243 0.004383392 0.005191579 -0.001122045 -0.004120754 -0.014518332 0.005269264 -0.009003948 -0.018975738 0.003018647 0.012922026 -0.016000042 -0.000498151 -0.008103762 0.013802548 -0.001529509 0.009784735 0.020097289 -0.003902556 0.022705463 -0.001825878 -0.000901376 -0.000238146 -0.008924170 -0.006317270 -0.006657756 -0.012540503 0.002084509 0.011337709 0.022280228 -0.003411537 0.008433885 -0.001427794 0.000322385 -0.008074796 0.006765139 0.000530135 -0.006473366 -0.002916334 0.000978096 0.003031463 0.003734967 -0.000616295 -0.005295544 -0.000429076 0.000308257 -0.000507058 0.005361507 -0.000727369 -0.005205868 0.003339341 -0.002397358 -0.002802925 -0.004816990 0.000316395 0.005202034 -0.002010777 -0.003117462 0.002012195 -0.004875155 0.000653396 0.005105582 0.001025584 -0.000361858 0.025698803 0.008594759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.066413607524 -491.066418466233 -0.000004858709 -491.066418413509 0.000000052724 -491.066418485174 -0.000000071665 -491.066418489821 -0.000000004648 -491.066418490455 -0.000000000634 -491.066418490487 -0.000000000032 -491.066418490482 0.000000000004 -491.066418490497 -0.000000000015 -491.066418490 9 4.806072578749e+02 -2.555015994209e+03 8.658618182708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 O O O O O O O O O O O O O O O O O O O O O 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 -14.258262 -10.167215 -10.132460 -10.098066 -10.093818 -10.093001 -10.087345 -10.070292 -10.068144 -10.066127 -10.060617 -10.030732 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0.51356 0.21616 0.50783 0.20564 0.50618 0.21361 0.51002 0.22184 0.50688 0.24608 0.50401 0.23356 0.50859 0.24654 0.51011 0.22131 0.50985 0.21702 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 I N C C C C C C C C C C C H H H H H H H H H H H 0.357647 -0.124668 0.234179 0.386454 -0.395983 -0.376192 -0.294863 -0.241474 -0.037770 -0.353373 -0.628667 -0.220011 -0.224133 0.261421 0.256212 0.270281 0.286529 0.280217 0.268141 0.247042 0.262427 0.244865 0.268588 0.273132 1.00000 -6.04528450e-01 -6.00077252e-02 4.07696496e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5366 -0.1525 0.1036 1.5476 -48.7780 -63.1960 -91.3581 0.6658 -1.2656 -2.2230 18.9993 4.5813 -23.5807 0.6658 -1.2656 -2.2230 135.0585 -10.3359 -2.7347 55.0952 -3.3724 0.2534 50.0433 -10.6685 -4.0400 -2.4913 -2469.0044 -949.3943 -181.0962 27.7121 -4.1855 107.1022 -31.3545 24.5770 -13.3943 -636.9008 -593.7496 -227.1165 -10.8595 10.1038 38.9488 0 -491.0664185 2.532E-9 2.176E-5 14.1255366,3.4061214,-17.531658,0.4950394,-0.9409765,-1.6527387 C01 [X(C11H11I1N1)] -0.5229104 0.0820041 0.0805374 @ -0.000024429 -0.000001399 0.000010631 -0.000008038 -0.000051428 0.000041851 -0.000018638 -0.000069421 0.000022473 0.000025160 0.000076721 -0.000016590 0.000035444 0.000035459 -0.000025244 -0.000027649 0.000039886 -0.000011237 0.000019350 0.000009746 -0.000007760 -0.000015496 -0.000000889 0.000014575 0.000000555 -0.000032770 0.000003891 -0.000009665 -0.000002586 -0.000006704 -0.000000289 -0.000016084 0.000016242 0.000006458 0.000032242 -0.000021632 0.000005646 0.000007083 0.000005126 0.000000119 -0.000025460 -0.000011434 0.000004573 -0.000010701 0.000023980 -0.000005243 -0.000006160 -0.000011721 -0.000015154 0.000007925 -0.000003814 -0.000016793 -0.000003393 0.000008169 -0.000012603 0.000018858 -0.000006708 -0.000005357 -0.000018704 0.000001032 0.000023057 -0.000021511 0.000002095 0.000032287 0.000004284 -0.000004359 0.000004800 0.000001710 -0.000007261 0.000001903 0.000026593 -0.000015600 273.02886999999987 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078527 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.02886999999987 1 1 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4854.inp" -scrdir="/scratch/" chk=000078527-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 000078527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 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 (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| 0.000266 0.000066 0.027788 0.008744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.102565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.4805012721 153 351 153 45 45 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 24 24 24 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 0 273.02886999999987 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087276 0.000000 4.425841 1.422593 0.000000 4.947296 2.470945 1.446101 0.000000 3.329678 1.510614 2.518090 3.845851 0.000000 2.127226 1.374186 2.428811 2.822280 2.513943 0.000000 5.569079 2.489003 1.425148 2.476582 2.892739 3.739448 0.000000 4.367155 2.825837 2.474745 1.426075 4.336360 2.434663 3.772325 0.000000 3.039558 2.434146 2.833207 2.447152 3.826835 1.419379 4.257932 1.393909 0.000000 6.378324 3.776856 2.485800 1.431109 5.003502 4.253212 2.846903 2.492558 3.762509 0.000000 3.921069 2.532643 3.311132 4.601086 1.539252 3.388702 3.434654 5.127329 4.637090 5.655692 0.000000 6.835525 3.758087 2.444338 2.825707 4.293968 4.872891 1.401489 4.251511 5.087394 2.438469 4.739745 0.000000 7.192593 4.274871 2.852782 2.453841 5.186347 5.092312 2.467534 3.763474 4.900896 1.394883 5.718712 1.427025 0.000000 4.279627 2.118613 2.633578 4.034453 1.100286 3.310467 2.549916 4.774231 4.494935 4.989094 2.204821 3.876975 4.932769 0.000000 2.733715 2.117761 3.366077 4.553743 1.100658 2.610817 3.902405 4.785273 4.007184 5.810204 2.185238 5.292198 6.116584 1.764802 0.000000 5.671604 2.766104 2.204723 3.480397 2.556187 4.132120 1.090613 4.673365 4.930868 3.936551 2.924172 2.146976 3.441238 1.987515 3.576948 0.000000 5.194385 3.920572 3.469542 2.186515 5.431095 3.428422 4.658439 1.094826 2.159078 2.729565 6.189752 4.898506 4.118240 5.846792 5.855801 5.630000 0.000000 3.048154 3.406703 3.923415 3.444853 4.681305 2.167923 5.348177 2.170467 1.090779 4.658808 5.437634 6.157830 5.882818 5.423009 4.679731 6.000172 2.505287 0.000000 6.966917 4.648019 3.471376 2.180092 5.973422 4.885361 3.941786 2.713872 4.101869 1.094972 6.631930 3.439760 2.169602 6.019234 6.715283 5.031495 2.491028 4.818439 0.000000 3.418639 2.824431 3.777862 4.866636 2.197077 3.252611 4.196141 5.124488 4.446642 6.022056 1.103116 5.472609 6.280287 3.121470 2.535443 3.874475 6.136555 5.086413 6.902126 0.000000 4.529519 3.472351 4.252594 5.610071 2.164228 4.324721 4.165520 6.176971 5.643398 6.618273 1.103688 5.438161 6.553513 2.521487 2.511453 3.422309 7.251751 6.409293 7.629272 1.782112 0.000000 4.764079 2.823503 3.125880 4.366458 2.207636 3.840853 2.954104 5.103077 4.888567 5.209940 1.102981 4.089576 5.105201 2.590310 3.115547 2.458964 6.115535 5.778698 6.203487 1.789252 1.785490 0.000000 7.724279 4.641007 3.432111 3.920143 4.916525 5.845200 2.156258 5.345906 6.155156 3.425865 5.221860 1.094466 2.184878 4.345093 5.929502 2.451584 5.976623 7.232459 4.341310 6.055389 5.757434 4.483771 0.000000 8.272237 5.368258 3.946069 3.449489 6.247545 6.162806 3.449865 4.655403 5.880093 2.166471 6.728836 2.187582 1.093470 5.934359 7.188003 4.327973 4.828875 6.814859 2.511370 7.305274 7.528248 6.045216 2.510718 0.000000 C11H11IN(1+) 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 0 273.02886999999987 AuxInfo=1/0/N:11,5,13,12,10,7,8,9,4,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:24INC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s6s8;s4;s5;s7;s10s12;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2507164 0.2832406 0.2357724 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= 4950 NPrTT= 24822 LenC2= 4783 LenP2D= 16812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 6.47D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -490.874415152925 -490.769709789575 0.104705363350 -491.002633130764 -0.232923341189 -491.050517537166 -0.047884406403 -491.064649410275 -0.014131873108 -491.066229250128 -0.001579839853 -491.066382947168 -0.000153697040 -491.066407666213 -0.000024719045 -491.066409174093 -0.000001507880 -491.066409544089 -0.000000369996 -491.066409571656 -0.000000027567 -491.066409579481 -0.000000007825 -491.066409579626 -0.000000000145 -491.066409579662 -0.000000000036 -491.066409579673 -0.000000000011 -491.066409580 15 4.806075251947e+02 -2.555016438727e+03 8.658620026801e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 939524096 MDV= 870031313 LenX= 870031313 LenY= 870007463 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523699 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235206. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.48D-15 1.33D-09 XBig12= 7.81D+02 2.15D+01. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.48D-15 1.33D-09 XBig12= 7.59D+01 1.88D+00. 72 vectors produced by pass 2 Test12= 6.48D-15 1.33D-09 XBig12= 7.39D-01 1.61D-01. 72 vectors produced by pass 3 Test12= 6.48D-15 1.33D-09 XBig12= 1.79D-04 1.28D-03. 46 vectors produced by pass 4 Test12= 6.48D-15 1.33D-09 XBig12= 4.32D-08 2.06D-05. 7 vectors produced by pass 5 Test12= 6.48D-15 1.33D-09 XBig12= 3.51D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 1.33D-09 XBig12= 1.10D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.299 1.546 144.251 -1.137 -8.006 61.071 519.991 15.769 299.156 -1.966 -28.255 93.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1130.700S 2017-06-13T09:56:19.000+02:00 -14.25825 -10.16721 -10.13245 -10.09806 -10.09381 -10.09300 -10.08734 -10.07028 -10.06814 -10.06612 -10.06061 -10.03073 -1.08975 -0.94853 -0.92306 -0.86861 -0.85388 -0.83646 -0.80831 -0.75603 -0.74931 -0.72969 -0.69553 -0.65598 -0.63589 -0.61191 -0.59086 -0.57391 -0.56903 -0.55991 -0.54689 -0.53473 -0.51857 -0.50633 -0.49836 -0.48083 -0.47685 -0.46997 -0.46030 -0.45754 -0.44164 -0.41289 -0.39061 -0.37832 -0.37502 -0.26806 -0.22926 -0.21617 -0.18715 -0.12945 -0.09373 -0.07082 -0.06312 -0.05902 -0.04466 -0.04259 -0.02975 -0.02894 -0.01771 -0.01605 -0.00161 0.00337 0.01192 0.01783 0.03673 0.04088 0.04872 0.05784 0.07055 0.07333 0.07880 0.09690 0.10492 0.10723 0.12722 0.13323 0.13595 0.14465 0.15626 0.15965 0.17260 0.18970 0.19601 0.20275 0.20560 0.21545 0.22311 0.22854 0.23306 0.24439 0.24649 0.24917 0.26312 0.26901 0.27641 0.27929 0.29251 0.30082 0.34016 0.35006 0.36656 0.37776 0.38702 0.41231 0.42497 0.43810 0.47467 0.49948 0.52506 0.53852 0.54417 0.58441 0.61040 0.63267 0.65946 0.71815 0.73676 0.76028 0.78354 0.80075 0.82032 0.82866 0.85309 0.86658 0.89172 0.91996 0.93612 0.94550 0.97156 1.00606 1.02162 1.03184 1.03343 1.07954 1.11289 1.16105 1.16826 1.24774 1.33356 1.37595 13.26988 22.10907 22.27834 22.35558 22.37974 22.41417 22.42373 22.47994 22.51288 22.52112 22.57152 22.61583 31.32503 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 I N C C C C C C C C C C C H H H H H H H H H H H 0.357664 -0.124719 0.234355 0.386407 -0.395934 -0.376095 -0.294909 -0.241401 -0.037841 -0.353328 -0.628679 -0.220041 -0.224177 0.261405 0.256198 0.270229 0.286505 0.280213 0.268111 0.247028 0.262422 0.244852 0.268591 0.273144 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I N C C C C C C C C C C C 0.357664 -0.124719 0.234355 0.386407 0.121669 -0.376095 -0.024680 0.045104 0.242371 -0.085217 0.125622 0.048551 0.048968 1.00000 1.95505100e+00 1.67410514e-01 -1.61423321e-02 2.48299438e+02 1.54635660e+00 1.44250619e+02 -1.13714460e+00 -8.00570267e+00 6.10713940e+01 -12.3527 -8.4612 0.0004 0.0004 0.0005 6.7129 52.7069 83.3382 104.5546 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 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 52.6618 83.3253 104.5393 167.5098 186.2743 196.1765 216.0720 240.9351 331.3398 375.0653 418.7609 468.9314 495.5782 507.7340 534.6205 561.7263 575.8052 654.2833 687.7618 760.3575 773.7638 779.0464 823.3342 833.1605 842.9243 884.4650 955.7247 971.8583 996.5416 1014.7764 1029.2700 1041.7440 1085.3120 1087.6568 1150.0656 1160.2478 1177.2152 1196.8103 1226.5772 1257.5178 1288.2847 1304.0270 1341.3048 1373.5031 1400.2504 1418.8177 1425.1471 1445.3662 1466.3628 1481.0943 1505.8578 1513.6325 1563.0693 1581.7983 1618.8403 3004.2699 3060.4083 3098.7041 3106.3840 3122.3492 3154.4587 3162.1516 3163.9120 3184.6015 3199.8239 3206.4925 4.5198 3.5622 3.4729 4.6001 4.0371 1.0676 9.0707 4.3983 3.5417 3.1284 3.3299 3.3406 4.0303 3.6682 4.3085 5.0903 4.9170 4.6924 4.8109 1.5830 2.0156 1.4839 3.4399 3.8284 1.2928 1.5181 2.5783 1.3441 1.3985 1.3774 4.0073 2.4266 2.0312 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