Gaussian 09 GINC-KIMIK2025 CBGUSER 000138271 EM64L-G09RevD.01 12-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 96.0856 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24302.inp" -scrdir="/scratch/" chk=000138271.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 000138271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 9 10 4 6 7 11 12 5 13 8 14 15 16 17 18 19 20 21 22 23 24 1.512 1.5298 1.0972 1.0973 1.3471 1.5061 1.521 1.096 1.0967 1.502 1.0888 1.5202 1.0968 1.095 1.0959 1.0927 1.0946 1.0947 1.0947 1.0945 1.0949 1.0948 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 4 1 1 1 7 7 11 2 2 5 4 4 4 8 8 14 2 2 2 16 16 17 3 3 3 19 19 20 5 5 5 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 6 6 7 11 12 11 12 12 5 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 112.1198 109.0019 110.0035 110.018 109.2068 106.3249 124.2825 115.3418 120.3587 111.38 110.6428 110.0332 108.3743 109.1376 107.1578 127.2957 117.8457 114.8442 111.3608 108.3806 111.619 109.3514 110.2856 105.6443 110.0709 114.013 110.3752 105.9858 108.2254 107.9315 111.0067 110.9912 110.2592 108.33 108.0554 108.0924 111.5761 110.1089 111.1716 107.8996 108.0732 107.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 6 6 1 1 1 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 6 4 6 4 6 7 11 12 7 11 12 7 11 12 5 13 5 13 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 14 15 8 14 15 22 23 24 22 23 24 22 23 24 -118.1239 63.3783 119.8181 -58.6797 3.6037 -174.8941 178.9404 -60.447 57.7764 -59.583 61.0296 179.253 56.7579 177.3704 -64.4061 -178.4193 0.1239 0.0072 178.5504 41.253 160.1842 -78.147 -137.3085 -18.3772 103.2915 -60.3408 60.2005 179.948 177.7233 -61.7354 58.0121 61.3447 -178.114 -58.3665 89.9975 -149.6786 -33.7437 -88.583 31.7409 147.6758 -61.9537 178.2613 58.7709 178.2961 58.5111 -60.9792 62.5411 -57.2439 -176.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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= 3240 NPrTT= 15792 LenC2= 3117 LenP2D= 11005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.67D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00092 0.00372 0.00385 0.00489 0.00610 0.01404 0.01681 0.02948 0.03631 0.03973 0.04362 0.04916 0.05469 0.05545 0.05568 0.05593 0.05629 0.05654 0.07046 0.07200 0.08209 0.09148 0.09522 0.12129 0.12874 0.12946 0.15238 0.15972 0.15996 0.15999 0.16007 0.16042 0.16062 0.16128 0.16216 0.16884 0.21220 0.22001 0.22213 0.23422 0.24533 0.28435 0.29774 0.30130 0.30891 0.31798 0.32540 0.33513 0.33978 0.34013 0.34033 0.34083 0.34152 0.34178 0.34237 0.34260 0.34278 0.34282 0.34292 0.34384 0.34525 0.34757 0.35082 0.37769 0.60076 RFO step: Lambda=-1.25741204D-08. 1 2 3 0.00176840 0.00000178 0.00000000 0.00000150 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.88508 2.93668 2.10159 2.09401 2.58035 2.87308 2.91790 2.09314 2.09364 2.86491 2.08445 2.93151 2.09893 2.08896 2.09357 2.08306 2.09353 2.09096 2.09131 2.08919 2.08808 2.08987 2.09050 1.99544 1.91102 1.91322 1.88281 1.89476 1.86173 2.09957 2.01436 2.16926 1.95752 1.91566 1.90151 1.90743 1.91838 1.86084 2.24500 2.04493 1.99323 1.95914 1.90443 1.94051 1.89274 1.91122 1.85209 1.92810 1.96926 1.94153 1.88466 1.86097 1.87482 1.93764 1.93603 1.94569 1.87801 1.88166 1.88210 1.93389 1.94021 1.93544 1.89001 1.87929 1.88284 -2.03755 1.10381 2.13098 -1.01084 0.09428 -3.04754 3.12610 -1.03328 0.99827 -1.02693 1.09688 3.12843 0.98421 3.10801 -1.14362 -3.13931 -0.00577 0.00253 3.13608 0.82942 2.94090 -1.23383 -2.31242 -0.20094 1.90752 -1.04655 1.04066 3.13838 3.10813 -1.08785 1.00987 1.07162 -3.12436 -1.02664 2.17335 -2.01126 0.02564 -0.96039 1.13818 -3.10811 -1.08490 3.09566 1.00106 3.09294 0.99032 -1.10428 1.07920 -1.02341 -3.11802 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00001 -0.00008 0.00001 0.00008 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00016 0.00000 0.00004 0.00006 0.00006 0.00002 0.00009 -0.00005 -0.00003 0.00008 -0.00010 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00018 -0.00007 -0.00002 -0.00009 -0.00001 0.00000 0.00007 0.00001 0.00013 -0.00014 0.00005 -0.00013 0.00005 0.00005 -0.00003 0.00001 -0.00005 -0.00004 0.00004 -0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00142 -0.00135 -0.00139 -0.00132 -0.00143 -0.00136 -0.00012 -0.00015 -0.00017 -0.00018 -0.00021 -0.00024 -0.00010 -0.00013 -0.00015 -0.00011 0.00006 -0.00018 -0.00002 -0.00211 -0.00223 -0.00229 -0.00204 -0.00216 -0.00222 0.00006 0.00014 0.00011 0.00014 0.00022 0.00019 0.00012 0.00020 0.00016 -0.00124 -0.00129 -0.00134 -0.00141 -0.00145 -0.00150 -0.00131 -0.00135 -0.00129 -0.00127 -0.00131 -0.00125 -0.00122 -0.00126 -0.00120 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00015 -0.00012 0.00000 -0.00001 0.00001 -0.00004 0.00007 0.00004 -0.00012 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00006 -0.00010 0.00002 0.00004 0.00004 0.00007 -0.00006 -0.00007 -0.00006 0.00005 0.00000 0.00002 0.00006 -0.00001 -0.00003 0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00001 -0.00012 -0.00019 -0.00011 -0.00019 0.00000 -0.00008 0.00032 0.00034 0.00033 0.00025 0.00028 0.00027 0.00020 0.00023 0.00022 -0.00007 -0.00009 0.00001 0.00000 -0.00014 -0.00023 -0.00015 -0.00022 -0.00031 -0.00023 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00046 -0.00048 -0.00050 -0.00045 -0.00047 -0.00049 -0.00043 -0.00046 -0.00048 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00007 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00012 0.00004 0.00005 0.00006 -0.00002 0.00016 -0.00001 -0.00015 0.00012 -0.00009 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00004 0.00007 -0.00005 0.00002 -0.00005 0.00006 -0.00006 0.00000 -0.00005 0.00018 -0.00014 0.00006 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00005 -0.00005 0.00006 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00154 -0.00155 -0.00151 -0.00151 -0.00143 -0.00144 0.00020 0.00019 0.00016 0.00008 0.00007 0.00003 0.00011 0.00010 0.00006 -0.00018 -0.00003 -0.00017 -0.00002 -0.00225 -0.00246 -0.00245 -0.00226 -0.00246 -0.00245 0.00009 0.00013 0.00010 0.00014 0.00017 0.00015 0.00014 0.00017 0.00015 -0.00127 -0.00132 -0.00141 -0.00142 -0.00147 -0.00156 -0.00176 -0.00183 -0.00180 -0.00171 -0.00178 -0.00174 -0.00165 -0.00172 -0.00168 2.88510 2.93664 2.10156 2.09400 2.58034 2.87314 2.91792 2.09312 2.09361 2.86484 2.08445 2.93154 2.09894 2.08895 2.09356 2.08310 2.09351 2.09095 2.09129 2.08921 2.08805 2.08987 2.09049 1.99543 1.91090 1.91326 1.88286 1.89482 1.86171 2.09973 2.01435 2.16911 1.95764 1.91557 1.90149 1.90741 1.91836 1.86086 2.24502 2.04496 1.99319 1.95921 1.90438 1.94053 1.89269 1.91128 1.85203 1.92810 1.96922 1.94171 1.88452 1.86104 1.87476 1.93768 1.93605 1.94572 1.87800 1.88161 1.88206 1.93395 1.94020 1.93538 1.89004 1.87926 1.88285 -2.03909 1.10226 2.12948 -1.01235 0.09285 -3.04898 3.12630 -1.03309 0.99843 -1.02686 1.09694 3.12846 0.98431 3.10811 -1.14356 -3.13949 -0.00580 0.00236 3.13606 0.82716 2.93844 -1.23627 -2.31468 -0.20340 1.90507 -1.04645 1.04078 3.13849 3.10827 -1.08768 1.01002 1.07176 -3.12419 -1.02649 2.17208 -2.01258 0.02423 -0.96181 1.13671 -3.10966 -1.08667 3.09383 0.99927 3.09123 0.98854 -1.10602 1.07755 -1.02513 -3.11970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007124 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.238288e-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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 9 10 4 6 7 11 12 5 13 8 14 15 16 17 18 19 20 21 22 23 24 1.5267 1.554 1.1121 1.1081 1.3655 1.5204 1.5441 1.1076 1.1079 1.516 1.103 1.5513 1.1107 1.1054 1.1079 1.1023 1.1079 1.1065 1.1067 1.1056 1.105 1.1059 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 1 1 4 1 1 1 7 7 11 2 2 5 4 4 4 8 8 14 2 2 2 16 16 17 3 3 3 19 19 20 5 5 5 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 6 6 7 11 12 11 12 12 5 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.3305 109.4933 109.6195 107.877 108.5617 106.6693 120.2963 115.4145 124.2892 112.1578 109.7593 108.9484 109.2878 109.9149 106.6183 128.6291 117.1661 114.2035 112.2503 109.1158 111.1832 108.446 109.5051 106.117 110.4718 112.8306 111.2415 107.9831 106.6259 107.4194 111.0185 110.9262 111.4798 107.6019 107.8113 107.8366 110.8037 111.1656 110.8925 108.2899 107.6753 107.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 6 6 1 1 1 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 6 4 6 4 6 7 11 12 7 11 12 7 11 12 5 13 5 13 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 14 15 8 14 15 22 23 24 22 23 24 22 23 -116.7431 63.2436 122.0962 -57.9171 5.402 -174.6113 179.1121 -59.2027 57.1967 -58.8388 62.8463 179.2457 56.3908 178.076 -65.5246 -179.8694 -0.3305 0.1451 179.6841 47.522 168.5012 -70.6932 -132.4919 -11.5127 109.2929 -59.9627 59.6253 179.816 178.0827 -62.3294 57.8614 61.3994 -179.0127 -58.8219 124.5239 -115.2367 1.4689 -55.0264 65.213 -178.0813 -62.1605 177.3685 57.3567 177.2125 56.7414 -63.2704 61.8337 -58.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511970 0.000000 1.529758 2.523502 0.000000 2.528854 1.347066 3.583061 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2.552478 3.169242 0.000000 2.570838 3.950438 1.544085 4.896439 6.344616 4.597226 0.000000 4.908610 3.697636 6.146097 2.546751 1.551288 4.337872 7.385438 0.000000 1.112111 2.168137 2.170908 3.239349 4.616278 2.821281 2.781776 5.373729 0.000000 1.108103 2.166762 2.176972 2.593267 4.104562 3.512589 2.771504 4.841220 1.780917 0.000000 2.192190 2.842126 1.107640 4.056287 5.252724 2.853629 2.177367 6.514887 2.520349 3.095626 0.000000 2.181875 2.814170 1.107904 3.536211 4.778998 3.505995 2.185648 6.059807 3.085778 2.535056 1.776581 0.000000 2.660686 2.111052 3.778020 1.103043 2.210494 3.526378 4.824785 2.819418 3.443769 2.265045 4.474992 3.630471 0.000000 4.536502 3.264776 5.305787 2.152890 1.110707 3.863285 6.680732 2.174979 5.346509 4.587528 5.628061 4.879993 2.581953 0.000000 4.282578 2.768284 5.181386 2.175208 1.105430 2.758334 6.644031 2.184858 4.813579 4.671610 5.228220 5.063350 3.123066 1.771249 0.000000 2.759532 2.171891 3.402645 3.331477 4.038562 1.107871 4.601969 4.986348 2.551234 3.764793 2.953342 4.024248 4.203220 4.854348 3.617587 0.000000 3.529380 2.197077 4.226350 2.728118 2.775629 1.102309 5.676908 3.863536 3.777681 4.340623 3.914410 4.425553 3.816962 3.505154 2.038714 1.787884 0.000000 2.943968 2.181590 2.972200 3.217179 3.810035 1.107851 4.425873 5.160217 3.324929 3.939318 2.390849 3.151178 4.131136 4.258020 3.362453 1.776811 1.781454 0.000000 2.834798 4.259716 2.198659 4.955517 6.439758 5.197439 1.106490 7.354389 3.153395 2.580152 3.104785 2.548811 4.635526 6.719691 6.910732 5.289376 6.227684 5.152963 0.000000 2.830788 4.265433 2.197627 5.327321 6.786520 4.768055 1.106671 7.719344 2.584839 3.123215 2.543976 3.110288 5.312802 7.271730 7.019332 4.511895 5.861217 4.716835 1.785955 0.000000 3.538005 4.782122 2.203773 5.738540 7.123703 5.264540 1.105554 8.270452 3.796010 3.793466 2.522945 2.538792 5.707143 7.357192 7.368070 5.303715 6.338138 4.880765 1.787438 1.787872 0.000000 4.844284 3.708738 6.219652 2.832201 2.201143 4.228890 7.395927 1.104962 5.081660 4.842068 6.533484 6.328733 3.176714 3.101451 2.546713 4.648288 3.760842 5.198833 7.412976 7.571863 8.345965 0.000000 5.930718 4.628800 7.097950 3.506770 2.206448 5.065868 8.396315 1.105913 6.406800 5.911528 7.396784 6.946139 3.834758 2.506245 2.532137 5.747522 4.406337 5.820579 8.393390 8.755779 9.242093 1.791917 0.000000 5.046070 4.075550 6.299270 2.796811 2.203236 5.011516 7.401125 1.106245 5.567015 4.732012 6.837266 6.158266 2.618069 2.544799 3.108986 5.655856 4.718710 5.808839 7.204470 7.779722 8.308905 1.785215 1.788300 0.000000 4.5501062 0.7595925 0.6962873 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= 110 110 110 110 111 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 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= 3240 NPrTT= 15792 LenC2= 3106 LenP2D= 10894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.76D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.700011129497 -313.792542820832 -0.092531691335 -313.973979091042 -0.181436270210 -313.972863124528 0.001115966514 -313.974726482064 -0.001863357536 -313.974800006207 -0.000073524143 -313.974803530227 -0.000003524020 -313.974841661795 -0.000038131568 -313.974841854440 -0.000000192645 -313.974841857643 -0.000000003202 -313.974841876169 -0.000000018526 -313.974841877022 -0.000000000853 -313.974841877162 -0.000000000140 -313.974841877164 -0.000000000002 -313.974841877 14 3.126169149531e+02 -1.477978277063e+03 4.760965160302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21062283. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31827445e-02 1.06881497e-01 -1.59447636e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010932907 -0.003310032 -0.005374611 0.002162038 0.010046595 0.005291249 -0.004302188 0.000369123 0.001624820 -0.001107412 -0.012897931 -0.002805022 -0.005494979 -0.002160441 -0.006256409 -0.001522012 0.004283175 0.002222137 -0.005469883 -0.000074094 -0.001967454 0.009740862 0.001351353 0.003746862 -0.003749824 0.004538354 0.006920873 -0.000110175 -0.007180827 0.000115597 0.002060466 0.007107247 -0.001478646 0.003627643 -0.001970820 -0.005887332 -0.001831622 -0.008781776 0.001640236 0.003568955 -0.004932949 -0.003996044 -0.000449493 0.006599017 -0.003071550 -0.005786934 0.004726474 0.004143289 0.006458929 -0.000536408 -0.002180838 -0.003958412 0.005963654 -0.005589078 -0.001055781 -0.007226511 0.001456815 -0.002334952 0.002091316 0.006801908 -0.007170072 0.000870277 -0.003309126 -0.002576956 0.004171600 0.004188170 0.008447647 0.001653235 -0.000491340 -0.000078752 -0.004699632 0.004255494 0.012897931 0.004857794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -313.980552560128 -313.980591291819 -0.000038731690 -313.980617909917 -0.000026618098 -313.980617515500 0.000000394417 -313.980618109150 -0.000000593650 -313.980618111296 -0.000000002145 -313.980618114409 -0.000000003113 -313.980618114429 -0.000000000021 -313.980618114429 0.000000000001 -313.980618114 9 3.121249180499e+02 -1.461990889820e+03 4.683983904971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21059655. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 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 O O O O O O O O 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 -9.896785 -9.889304 -9.886638 -9.885799 -9.882101 -9.881817 -9.878119 -9.878065 -0.733849 -0.696423 -0.667625 -0.611091 -0.597374 -0.542050 -0.511955 -0.454608 -0.414520 -0.404234 -0.377512 -0.374342 -0.363699 -0.349932 -0.333227 -0.324482 -0.319341 -0.310364 -0.304051 -0.288764 -0.285363 -0.274862 -0.265606 -0.191963 -0.000208 0.085514 0.094775 0.104043 0.114458 0.124176 0.130178 0.134855 0.151224 0.152388 0.164601 0.171269 0.172840 0.178347 0.185182 0.192087 0.194801 0.202520 0.203321 0.221035 0.232531 0.243788 0.254429 0.264991 0.273847 0.280141 0.283913 0.291896 0.308418 0.310114 0.335179 0.349724 0.356562 0.371634 0.383212 0.396962 0.410771 0.431554 0.443850 0.456208 0.492535 0.499352 0.507521 0.530397 0.551680 0.612260 0.630101 0.712872 0.749352 0.871742 0.879338 0.904955 0.951687 0.967838 1.008675 1.026266 1.040665 1.045361 1.062667 1.073726 1.095586 1.101274 1.110296 1.126981 1.134643 1.175688 1.195611 1.230103 1.278594 1.339004 1.370075 1.446183 22.410204 22.550202 22.577964 22.624924 22.655509 22.661467 22.682343 22.759884 15.957457 15.958291 15.959108 15.957408 15.956155 15.956175 15.957756 15.958055 1.401173 1.354809 1.398154 1.375627 1.434144 1.377227 1.324074 1.224060 0.929420 0.924226 1.023940 0.983096 0.967335 1.011477 1.077321 1.205845 1.113495 1.160078 1.162290 1.145040 1.148575 1.093413 1.368124 1.199107 1.421128 1.028165 0.980054 0.930451 1.004733 1.024614 0.995059 1.133711 0.910741 1.126873 0.915535 1.104371 1.091456 0.918309 0.946776 1.010041 1.309874 1.144422 1.056853 1.135163 1.384281 1.360516 1.366326 1.231376 1.343036 1.234714 1.388204 1.194476 1.269982 1.436484 1.561962 1.690988 1.329135 1.784173 1.603709 1.854659 1.763149 2.551789 2.070871 1.825665 1.750833 2.155036 2.328434 1.924947 1.794980 1.931067 3.000469 1.914041 2.198048 3.076589 3.027844 3.070555 3.009310 3.091852 3.028148 3.071117 2.521217 2.732123 2.515895 2.608326 2.579262 2.602805 2.654137 2.615997 2.629919 2.521999 2.602290 2.622660 2.611134 2.694066 2.740566 2.785702 57.410624 57.413183 57.405924 57.387875 57.383597 57.382396 57.389945 57.395895 3.121249180499D+02 PT900.300S 2017-07-12T16:36:24.000+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 C C C C C C C C H H H H H H H H H H H H H H H H -0.534847 0.472449 -0.373456 -0.376675 -0.453768 -0.857676 -0.694913 -0.675474 0.200231 0.212672 0.215143 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-0.25581 -0.26476 0.27265 0.25485 0.41881 0.16482 0.59233 -0.31167 0.18840 0.44273 0.26313 -0.45160 0.01381 -0.10836 0.03180 0.36397 0.67625 -0.96350 0.11816 -0.46488 -0.52053 0.37045 -0.37073 -0.18950 -0.11253 1.07934 -0.97067 -1.09151 0.03519 -1.32963 -0.70630 0.26422 0.40374 0.33325 -0.18659 0.12936 0.21386 -0.26694 -0.13922 -0.04254 0.04723 -0.09863 -0.04229 0.05639 0.08196 0.00643 0.06619 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.17430 0.81418 0.72501 0.66985 0.86709 0.91369 0.88023 0.08812 0.21771 0.15956 1.17448 0.81404 0.75498 0.37945 0.89512 0.87806 0.76983 -0.05853 -0.20460 0.15658 1.17432 0.81430 0.72571 0.60579 0.85083 0.91228 0.88326 0.05039 0.19327 0.15723 1.17445 0.81407 0.74897 0.52140 0.88774 0.90839 0.78540 0.05481 0.17701 0.25702 1.17428 0.81425 0.72490 0.63432 0.86042 0.91894 0.88651 0.09089 0.18282 0.14178 1.17420 0.81430 0.72245 0.73425 0.92908 0.88086 0.91654 0.25366 0.17524 0.22753 1.17426 0.81437 0.72525 0.68430 0.88041 0.90941 0.90901 0.15871 0.21790 0.21345 1.17428 0.81439 0.72703 0.67630 0.88804 0.91296 0.89257 0.17597 0.22552 0.18488 0.51110 0.30010 0.51437 0.28001 0.51605 0.27875 0.51363 0.27362 0.51633 0.27273 0.51079 0.28489 0.51582 0.28137 0.50901 0.27220 0.51256 0.26512 0.50841 0.26209 0.51096 0.27830 0.51069 0.28103 0.51121 0.27196 0.51048 0.26870 0.51143 0.27511 0.51122 0.27793 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.509752 0.440593 -0.367380 -0.329274 -0.429120 -0.828097 -0.687064 -0.671954 0.188808 0.205613 0.205202 0.212754 0.210943 0.204323 0.202812 0.218789 0.222318 0.229500 0.210743 0.208280 0.216836 0.220821 0.213456 0.210850 0.00000 -5.30345773e-02 9.31871601e-02 -4.61278734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1348 0.2369 -0.1172 0.2967 -51.7041 -50.9340 -53.5996 -0.3733 -0.8407 -0.1047 0.3751 1.1452 -1.5203 -0.3733 -0.8407 -0.1047 7.5014 -10.5680 -3.8170 1.4319 -0.6207 -4.9746 -1.1895 -1.5111 -0.2771 -0.2886 -1949.5124 -318.7219 -154.0173 8.4073 -16.6083 9.0295 17.7305 -15.1163 23.8262 -376.4385 -347.8245 -77.8468 10.1267 -5.8954 1.0237 0 -313.9806181 5.405E-9 1.019E-5 0.2788802,0.851457,-1.1303372,-0.2775713,-0.6250253,-0.077871 C01 [X(C8H16)] -0.0530346 0.0931872 -0.0461279 @ -0.000025873 0.000009365 -0.000017403 -0.000000165 -0.000029412 0.000023053 0.000017447 0.000002552 0.000006863 0.000018599 0.000033758 -0.000005037 -0.000012246 -0.000012737 0.000008704 -0.000012404 -0.000006597 -0.000032024 -0.000006755 -0.000000069 0.000004093 -0.000001342 0.000003629 0.000002778 0.000012519 -0.000001047 -0.000002715 -0.000001735 0.000004784 0.000002230 0.000001143 -0.000003800 0.000003392 -0.000002986 0.000002715 0.000009522 0.000005573 -0.000005285 -0.000002334 0.000005190 0.000001105 -0.000007033 -0.000004634 -0.000008492 -0.000005865 0.000007531 0.000004220 0.000003028 0.000002742 0.000005291 0.000002049 0.000009883 0.000002777 0.000004874 -0.000005493 0.000008749 0.000003193 -0.000001290 0.000002055 -0.000002664 -0.000007181 0.000000056 0.000005231 0.000009143 -0.000002103 -0.000007041 -0.000000643 -0.000012751 -0.000002642 -0.000007025 0.000001238 0.000005746 96.0856 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000138271 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25345.inp" -scrdir="/scratch/" chk=000138271-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000056 0.112165 0.034665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.970794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.4869621583 112 256 112 32 32 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 96.0856 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526719 0.000000 1.554024 2.588600 0.000000 2.509719 1.365464 3.612921 0.000000 3.970138 2.597600 4.972337 1.516046 0.000000 2.575797 1.520370 3.176380 2.552479 3.169242 0.000000 2.570838 3.950439 1.544085 4.896440 6.344616 4.597226 0.000000 4.908610 3.697636 6.146097 2.546751 1.551288 4.337873 7.385438 0.000000 1.112111 2.168137 2.170908 3.239349 4.616278 2.821281 2.781776 5.373729 0.000000 1.108103 2.166763 2.176972 2.593267 4.104563 3.512589 2.771505 4.841220 1.780917 0.000000 2.192189 2.842126 1.107640 4.056287 5.252724 2.853628 2.177367 6.514887 2.520350 3.095626 0.000000 2.181874 2.814171 1.107904 3.536211 4.778999 3.505995 2.185648 6.059808 3.085779 2.535055 1.776581 0.000000 2.660687 2.111053 3.778021 1.103044 2.210494 3.526378 4.824786 2.819418 3.443770 2.265046 4.474992 3.630471 0.000000 4.536502 3.264776 5.305787 2.152890 1.110707 3.863285 6.680732 2.174979 5.346509 4.587528 5.628061 4.879993 2.581953 0.000000 4.282578 2.768284 5.181385 2.175208 1.105429 2.758335 6.644031 2.184858 4.813578 4.671610 5.228220 5.063350 3.123065 1.771250 0.000000 2.759532 2.171890 3.402645 3.331476 4.038562 1.107870 4.601969 4.986348 2.551234 3.764793 2.953342 4.024248 4.203221 4.854348 3.617587 0.000000 3.529380 2.197077 4.226350 2.728117 2.775628 1.102309 5.676908 3.863535 3.777681 4.340623 3.914410 4.425553 3.816962 3.505154 2.038714 1.787884 0.000000 2.943967 2.181590 2.972200 3.217180 3.810035 1.107850 4.425873 5.160217 3.324929 3.939318 2.390849 3.151178 4.131136 4.258020 3.362452 1.776811 1.781454 0.000000 2.834798 4.259715 2.198659 4.955517 6.439758 5.197438 1.106490 7.354389 3.153394 2.580152 3.104784 2.548810 4.635526 6.719690 6.910731 5.289376 6.227683 5.152963 0.000000 2.830788 4.265433 2.197627 5.327321 6.786520 4.768055 1.106671 7.719345 2.584839 3.123215 2.543976 3.110288 5.312802 7.271730 7.019332 4.511895 5.861217 4.716835 1.785954 0.000000 3.538005 4.782122 2.203773 5.738539 7.123702 5.264540 1.105553 8.270452 3.796010 3.793466 2.522945 2.538792 5.707143 7.357191 7.368069 5.303715 6.338138 4.880765 1.787437 1.787872 0.000000 4.844284 3.708737 6.219652 2.832200 2.201143 4.228891 7.395927 1.104963 5.081659 4.842068 6.533483 6.328733 3.176714 3.101451 2.546713 4.648288 3.760842 5.198833 7.412976 7.571863 8.345965 0.000000 5.930718 4.628799 7.097949 3.506770 2.206448 5.065868 8.396315 1.105913 6.406800 5.911528 7.396783 6.946138 3.834757 2.506245 2.532136 5.747521 4.406336 5.820578 8.393389 8.755779 9.242092 1.791918 0.000000 5.046070 4.075550 6.299269 2.796811 2.203236 5.011517 7.401125 1.106246 5.567015 4.732012 6.837266 6.158266 2.618068 2.544799 3.108986 5.655856 4.718710 5.808839 7.204469 7.779721 8.308905 1.785216 1.788300 0.000000 C8H16 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 96.0856 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/CRV:6.3,8.3/rA:24CC3CC3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s3;s5;s1;s1;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.5501065 0.7595924 0.6962873 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= 3240 NPrTT= 15792 LenC2= 3106 LenP2D= 10894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.76D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.726409733747 -313.812046123287 -0.085636389541 -313.979786937761 -0.167740814474 -313.978333143241 0.001453794520 -313.980568561858 -0.002235418617 -313.980647459965 -0.000078898106 -313.980650826334 -0.000003366369 -313.980621125974 0.000029700360 -313.980621247867 -0.000000121893 -313.980621251874 -0.000000004007 -313.980621264655 -0.000000012781 -313.980621266098 -0.000000001443 -313.980621266166 -0.000000000068 -313.980621266164 0.000000000002 -313.980621266 14 3.121247753721e+02 -1.461990534229e+03 4.683981754324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21059847. IVT= 57766 IEndB= 57766 NGot= 402653184 MDV= 382570463 LenX= 382570463 LenY= 382557478 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= 6328 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= 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21060718. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 1.22D+02 7.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.54D+01 1.85D+00. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 4.19D-02 2.98D-02. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 4.19D-06 2.02D-04. 21 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 1.12D-10 1.08D-06. 2 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 2.26D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 311 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.822 7.208 82.589 -4.820 -1.452 69.424 162.203 22.452 138.545 -14.149 -7.284 113.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.900S 2017-07-12T16:38:45.000+02:00 -9.89680 -9.88931 -9.88664 -9.88580 -9.88212 -9.88182 -9.87812 -9.87807 -0.73385 -0.69642 -0.66763 -0.61109 -0.59738 -0.54205 -0.51196 -0.45461 -0.41452 -0.40424 -0.37752 -0.37434 -0.36370 -0.34993 -0.33323 -0.32448 -0.31934 -0.31037 -0.30405 -0.28877 -0.28536 -0.27486 -0.26561 -0.19197 -0.00021 0.08550 0.09476 0.10403 0.11445 0.12417 0.13017 0.13485 0.15121 0.15237 0.16459 0.17126 0.17283 0.17834 0.18518 0.19208 0.19480 0.20251 0.20331 0.22102 0.23253 0.24376 0.25442 0.26498 0.27384 0.28013 0.28390 0.29188 0.30840 0.31010 0.33517 0.34971 0.35657 0.37162 0.38320 0.39694 0.41077 0.43153 0.44384 0.45619 0.49249 0.49934 0.50750 0.53033 0.55162 0.61223 0.63008 0.71287 0.74932 0.87174 0.87934 0.90495 0.95168 0.96783 1.00867 1.02626 1.04066 1.04535 1.06266 1.07372 1.09558 1.10127 1.11029 1.12697 1.13464 1.17567 1.19561 1.23011 1.27860 1.33899 1.37004 1.44617 22.41019 22.55020 22.57796 22.62492 22.65550 22.66146 22.68234 22.75987 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.509997 0.440593 -0.367329 -0.329267 -0.429167 -0.828074 -0.686963 -0.671920 0.188879 0.205639 0.205188 0.212750 0.210946 0.204338 0.202829 0.218798 0.222320 0.229524 0.210718 0.208259 0.216823 0.220819 0.213450 0.210842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.115478 0.440593 0.050609 -0.118320 -0.022000 -0.157432 -0.051163 -0.026809 0.00000 5.48263613e-02 1.00082630e-01 2.42512316e-02 1.15821799e+02 7.20826019e+00 8.25888727e+01 -4.81953484e+00 -1.45157275e+00 6.94235798e+01 -11.0404 0.0004 0.0005 0.0006 1.1983 5.6349 35.2810 60.4741 76.6686 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 35.1748 60.2038 76.6606 98.3466 156.5029 197.2218 217.2452 224.8552 290.6938 318.5834 356.4100 444.9855 478.5354 566.6840 738.4370 744.8411 810.8356 849.4897 871.2051 890.2747 928.0487 986.1155 1027.6782 1030.4131 1055.2290 1067.6499 1090.7138 1100.4107 1139.9428 1216.8505 1230.5500 1254.4366 1279.4946 1283.4305 1304.8597 1337.6054 1367.0144 1385.3866 1386.9655 1394.1846 1456.7375 1460.9455 1471.6618 1474.1813 1474.6627 1475.2269 1477.7947 1484.5120 1486.2101 1686.8782 2942.8124 2960.2722 2965.3454 2970.8908 2975.3948 2979.8669 3008.0938 3032.1557 3034.1173 3035.9964 3059.9719 3069.5106 3071.2031 3072.7256 3080.1787 3089.0771 2.3252 2.0821 1.9690 2.2010 1.1820 1.3272 2.1582 1.1164 2.2228 2.5492 2.2441 2.7019 2.3769 2.7570 1.2756 1.2863 1.5959 1.3862 1.6337 1.4460 1.8892 1.5480 1.4588 2.0652 2.5397 1.7961 1.6672 1.9692 2.0889 2.0243 1.3176 1.2258 1.4037 1.1154 1.4487 1.5303 1.3659 1.2069 1.2111 1.3028 1.0766 1.0766 1.0577 1.0440 1.0492 1.0468 1.0595 1.0713 1.0804 6.9324 1.0626 1.0652 1.0394 1.0353 1.0353 1.0598 1.0957 1.0919 1.0970 1.1013 1.0906 1.1011 1.0994 1.0985 1.1006 1.0958 0.0017 0.0044 0.0068 0.0125 0.0171 0.0304 0.0600 0.0333 0.1107 0.1524 0.1680 0.3152 0.3207 0.5216 0.4098 0.4205 0.6182 0.5894 0.7306 0.6753 0.9587 0.8869 0.9077 1.2919 1.6662 1.2063 1.1686 1.4049 1.5993 1.7660 1.1755 1.1365 1.3539 1.0825 1.4533 1.6132 1.5039 1.3647 1.3727 1.4921 1.3461 1.3538 1.3497 1.3368 1.3443 1.3422 1.3633 1.3910 1.4060 11.6225 5.4216 5.5000 5.3849 5.3837 5.4003 5.5443 5.8417 5.9150 5.9498 5.9810 6.0165 6.1124 6.1097 6.1106 6.1520 6.1606 0.1647 0.0243 0.0134 1.0413 0.0878 0.0997 0.0102 0.0249 0.1828 0.4568 0.7267 2.0875 3.7543 5.9836 1.8613 14.7970 3.1592 9.9782 14.0244 1.4084 2.3707 6.1739 1.3328 2.0384 1.1502 4.8295 14.3391 4.8366 5.3181 5.0625 0.1329 3.2782 2.4298 0.1479 0.3956 0.5213 0.5082 9.8129 8.1698 24.2106 2.2871 6.6428 10.8670 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