Gaussian 09 GINC-KIMIK2020 CBGUSER 000278345 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,3,6,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s5;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-534.inp" -scrdir="/scratch/" chk=000278345.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278345 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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 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 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 4 25 6 23 24 4 6 7 5 9 10 8 11 13 12 14 15 16 17 18 19 20 12 21 22 1.4037 0.9846 1.4043 1.0144 1.0066 1.4707 1.421 1.4008 1.3486 1.4939 1.4939 1.4156 1.3949 1.0913 1.3907 1.086 1.1021 1.0969 1.0984 1.0987 1.0996 1.0985 1.4015 1.086 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 23 4 4 6 1 1 3 4 4 9 2 2 3 3 3 11 6 6 12 5 5 5 15 15 16 5 5 5 18 18 19 7 7 12 8 8 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 25 23 24 24 6 7 7 3 5 5 9 10 10 3 8 8 11 13 13 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 110.026 117.3239 117.8384 113.8707 120.61 120.1681 119.2218 114.5099 116.8394 128.5993 121.6287 121.8292 116.5364 120.5162 119.7756 119.6179 120.9013 119.0818 120.0168 119.7586 120.0358 120.1958 111.6543 111.5783 110.9793 107.6847 107.0178 107.7075 111.1454 112.7294 110.9325 106.9527 107.3717 107.4469 119.6793 120.2323 120.0884 120.8097 119.5956 119.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 24 24 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 4 10 10 10 4 4 4 9 9 9 2 2 3 3 3 3 13 13 6 6 14 14 7 7 21 21 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 4 4 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 5 3 8 3 8 1 5 1 5 2 8 2 8 11 13 11 13 9 10 9 10 15 16 17 15 16 17 18 19 20 18 19 20 12 14 12 14 12 21 12 21 11 22 11 22 8 22 8 22 -32.0116 150.3698 17.7418 -165.7261 159.7372 -23.7307 -64.3319 112.9489 115.587 -67.1322 -4.8362 178.6263 175.2442 -1.2934 -179.0752 0.7588 0.8448 -179.3212 -3.8829 175.2215 178.89 -2.0056 -11.408 -131.9718 107.8989 169.4425 48.8787 -71.2505 -131.393 -11.328 109.221 47.7547 167.8196 -71.6314 -175.46 3.4024 1.1035 179.9659 -0.1931 179.8527 179.9744 0.0203 -0.4525 179.5814 -179.3131 0.7209 -0.0088 179.9572 179.9453 -0.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4637 LenP2D= 16210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.61D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00617 0.00824 0.00895 0.01365 0.01421 0.01641 0.01727 0.01740 0.01920 0.01971 0.02040 0.02079 0.02103 0.02124 0.02146 0.02157 0.02857 0.03779 0.07051 0.07154 0.07321 0.07420 0.13451 0.15881 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16045 0.16157 0.16322 0.22000 0.22119 0.23833 0.24862 0.24995 0.25179 0.25575 0.26664 0.30268 0.33059 0.33361 0.33558 0.33767 0.33835 0.33873 0.33962 0.34270 0.34690 0.34790 0.35232 0.35338 0.37402 0.38612 0.40851 0.42502 0.44880 0.45182 0.45699 0.46040 0.46276 0.46866 0.50465 0.50955 0.58302 RFO step: Lambda=-1.40896039D-06. 1 2 3 0.00281823 0.00000393 0.00000000 0.00007532 0.00007525 0.00007525 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 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 2.73915 1.87339 2.63352 1.92671 1.91930 2.81196 2.72490 2.68110 2.58285 2.86620 2.86720 2.69469 2.66549 2.07149 2.66009 2.07373 2.07985 2.09383 2.09522 2.09437 2.08144 2.09505 2.67635 2.06824 2.07151 1.89638 2.09191 2.10095 2.08774 2.09987 2.11075 2.07250 1.99397 2.04628 2.24091 2.11923 2.14207 2.02120 2.10709 2.10052 2.07534 2.12872 2.06055 2.09388 2.11035 2.07846 2.09437 1.94725 1.92686 1.93411 1.90549 1.88622 1.86137 1.91844 1.96750 1.93836 1.88813 1.85904 1.88844 2.07551 2.10197 2.10568 2.10380 2.08324 2.09612 -0.62352 2.58065 0.13455 -3.03060 -3.08444 0.03360 -0.85723 2.21336 2.27173 -0.94087 -0.01844 -3.13681 3.13552 0.01715 3.13557 -0.01500 -0.01846 3.11415 -0.11212 2.98792 3.10230 -0.08085 -0.17681 -2.29901 1.92587 3.00360 0.88141 -1.17689 -2.24001 -0.13214 1.99040 0.86219 2.97007 -1.19058 -3.12398 0.01389 -0.00553 3.13235 0.00753 3.14127 -3.12492 0.00882 -0.00556 -3.13948 3.13978 0.00587 0.00471 3.13857 -3.12901 0.00485 -0.00043 -0.00004 -0.00006 -0.00004 0.00001 0.00016 0.00003 0.00008 0.00005 0.00006 -0.00004 0.00005 0.00003 0.00002 0.00004 0.00003 0.00001 0.00006 0.00005 0.00004 0.00007 0.00005 0.00011 0.00003 0.00002 0.00009 0.00000 -0.00002 0.00002 0.00012 -0.00011 -0.00001 0.00023 0.00017 -0.00039 0.00008 -0.00016 0.00007 0.00008 -0.00011 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00006 0.00002 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00078 -0.00021 0.00035 -0.00008 0.00005 -0.00024 -0.00050 0.00008 -0.00003 -0.00025 -0.00024 0.00006 -0.00003 -0.00005 -0.00006 -0.00015 0.00009 -0.00015 -0.00013 -0.00012 0.00014 -0.00014 -0.00006 -0.00005 -0.00004 0.00086 -0.00032 -0.00024 -0.00087 0.00029 -0.00027 -0.00001 0.00011 0.00037 -0.00053 0.00063 -0.00066 0.00002 -0.00010 -0.00009 0.00023 -0.00009 0.00023 -0.00014 -0.00020 0.00013 0.00007 0.00020 0.00024 0.00022 -0.00045 -0.00043 0.00019 0.00058 0.00008 0.00013 -0.00050 0.00013 -0.00045 0.00005 0.00007 -0.00011 0.00003 0.00013 -0.00016 0.00011 0.00065 -0.00113 0.00029 -0.00144 -0.00002 -0.00110 -0.00165 -0.00054 -0.00109 0.00139 0.00000 0.00085 -0.00055 -0.00018 0.00028 0.00037 0.00083 -0.00043 -0.00033 0.00015 0.00025 0.00021 0.00048 -0.00004 0.00013 0.00040 -0.00012 -0.00006 -0.00023 -0.00066 0.00005 -0.00012 -0.00056 -0.00090 -0.00039 0.00048 0.00100 -0.00010 0.00029 -0.00058 -0.00019 -0.00022 -0.00012 -0.00074 -0.00064 0.00002 -0.00008 -0.00037 -0.00047 -0.00107 -0.00003 -0.00011 0.00001 -0.00001 0.00058 0.00008 0.00027 0.00031 -0.00001 0.00009 0.00013 0.00003 0.00006 0.00009 0.00011 0.00006 0.00025 0.00018 0.00020 0.00012 0.00025 0.00034 0.00012 0.00008 0.00074 0.00018 -0.00020 0.00023 0.00039 -0.00029 -0.00010 0.00075 0.00034 -0.00100 -0.00016 0.00013 0.00006 0.00035 -0.00053 0.00018 -0.00002 -0.00019 0.00021 -0.00009 -0.00013 0.00022 0.00024 -0.00003 0.00021 -0.00024 -0.00001 -0.00020 -0.00036 -0.00005 0.00040 0.00017 -0.00008 -0.00009 0.00005 0.00007 -0.00013 -0.00002 0.00013 -0.00010 0.00239 0.00101 -0.00022 -0.00031 0.00303 0.00293 0.00092 0.00255 0.00107 0.00271 -0.00010 0.00000 -0.00025 -0.00015 -0.00003 0.00006 0.00012 0.00021 0.00131 0.00232 -0.00038 0.00063 0.00307 0.00324 0.00338 0.00212 0.00229 0.00242 -0.00126 -0.00133 -0.00119 -0.00031 -0.00038 -0.00023 -0.00008 -0.00044 -0.00017 -0.00053 0.00023 -0.00030 0.00014 -0.00038 0.00053 -0.00036 0.00089 -0.00001 -0.00055 0.00035 -0.00003 0.00087 -0.00185 -0.00024 0.00024 -0.00007 0.00005 0.00034 -0.00042 0.00035 0.00029 -0.00026 -0.00015 0.00019 0.00000 0.00001 0.00003 -0.00004 0.00014 0.00010 0.00005 0.00007 0.00025 0.00011 0.00027 0.00007 0.00005 0.00160 0.00033 0.00003 -0.00017 0.00068 -0.00056 -0.00011 0.00087 0.00071 -0.00152 0.00047 -0.00052 0.00008 0.00024 -0.00062 0.00041 -0.00011 0.00004 0.00007 -0.00029 0.00000 0.00029 0.00044 0.00021 0.00043 -0.00069 -0.00043 -0.00001 0.00021 0.00003 0.00054 -0.00033 0.00006 -0.00054 0.00010 0.00013 -0.00024 0.00001 0.00026 -0.00027 0.00251 0.00166 -0.00133 -0.00001 0.00157 0.00289 -0.00018 0.00090 0.00053 0.00161 0.00129 0.00000 0.00059 -0.00070 -0.00021 0.00034 0.00049 0.00105 0.00087 0.00199 -0.00023 0.00088 0.00328 0.00371 0.00333 0.00226 0.00269 0.00230 -0.00132 -0.00157 -0.00186 -0.00026 -0.00050 -0.00079 -0.00099 -0.00083 0.00031 0.00047 0.00013 -0.00001 -0.00044 -0.00057 0.00031 -0.00048 0.00015 -0.00065 -0.00053 0.00027 -0.00040 0.00040 2.73730 1.87315 2.63376 1.92663 1.91934 2.81230 2.72447 2.68145 2.58314 2.86594 2.86705 2.69488 2.66550 2.07150 2.66012 2.07369 2.07999 2.09392 2.09527 2.09444 2.08169 2.09516 2.67662 2.06831 2.07156 1.89798 2.09224 2.10098 2.08758 2.10055 2.11019 2.07239 1.99484 2.04699 2.23939 2.11970 2.14155 2.02129 2.10733 2.09989 2.07575 2.12861 2.06059 2.09395 2.11006 2.07846 2.09466 1.94770 1.92707 1.93454 1.90480 1.88579 1.86136 1.91866 1.96753 1.93890 1.88780 1.85910 1.88790 2.07561 2.10211 2.10545 2.10381 2.08350 2.09585 -0.62101 2.58231 0.13322 -3.03061 -3.08287 0.03649 -0.85741 2.21425 2.27226 -0.93926 -0.01715 -3.13681 3.13611 0.01645 3.13536 -0.01466 -0.01797 3.11520 -0.11125 2.98991 3.10206 -0.07997 -0.17353 -2.29529 1.92920 3.00586 0.88410 -1.17459 -2.24134 -0.13371 1.98854 0.86193 2.96957 -1.19137 -3.12497 0.01306 -0.00522 3.13282 0.00766 3.14126 -3.12536 0.00825 -0.00525 -3.13996 3.13993 0.00522 0.00418 3.13884 -3.12941 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000074 0.008659 0.002819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003953e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 4 25 6 23 24 4 6 7 5 9 10 8 11 13 12 14 15 16 17 18 19 20 12 21 22 1.4495 0.9914 1.3936 1.0196 1.0156 1.488 1.442 1.4188 1.3668 1.5167 1.5173 1.426 1.4105 1.0962 1.4077 1.0974 1.1006 1.108 1.1087 1.1083 1.1015 1.1087 1.4163 1.0945 1.0962 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 6 23 4 4 6 1 1 3 4 4 9 2 2 3 3 3 11 6 6 12 5 5 5 15 15 16 5 5 5 18 18 19 7 7 12 8 8 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 25 23 24 24 6 7 7 3 5 5 9 10 10 3 8 8 11 13 13 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 108.6543 119.8578 120.3756 119.6188 120.3137 120.9369 118.7456 114.2462 117.2431 128.3946 121.4228 122.7314 115.8064 120.7274 120.3508 118.9083 121.9668 118.0608 119.9703 120.914 119.0871 119.9985 111.5695 110.4012 110.8162 109.1765 108.0723 106.6489 109.9186 112.7292 111.0601 108.1818 106.5151 108.1996 118.9177 120.434 120.6467 120.5389 119.3608 120.0988 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 24 24 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 4 10 10 10 4 4 4 9 9 9 2 2 3 3 3 3 13 13 6 6 14 14 7 7 21 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 4 4 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 5 3 8 3 8 1 5 1 5 2 8 2 8 11 13 11 13 9 10 9 10 15 16 17 15 16 17 18 19 20 18 19 20 12 14 12 14 12 21 12 21 11 22 11 22 8 22 8 -35.7252 147.8606 7.709 -173.6408 -176.7253 1.9249 -49.1156 126.816 130.1604 -53.908 -1.0564 -179.7258 179.6518 0.9824 179.6551 -0.8593 -1.0577 178.4279 -6.4239 171.1953 177.7486 -4.6322 -10.1307 -131.7234 110.3444 172.0938 50.5011 -67.4311 -128.3434 -7.5711 114.0414 49.4 170.1723 -68.2152 -178.9912 0.7956 -0.3166 179.4702 0.4314 179.9813 -179.0446 0.5054 -0.3188 -179.8788 179.8963 0.3363 0.2699 179.8267 -179.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 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6.731853 1.108745 2.909396 6.738231 7.305150 5.206049 7.478185 1.788230 1.777902 0.000000 4.435619 5.221748 3.966294 3.291106 2.162441 4.897617 4.322893 5.891710 2.761703 1.108291 5.426093 6.114098 4.095805 6.727544 3.810431 2.969226 2.667277 0.000000 4.112440 4.443116 2.703086 2.688985 2.192414 3.705082 2.713315 4.452608 3.522276 1.101450 3.680279 4.441806 2.616413 5.383326 4.355518 3.833814 3.851102 1.789781 0.000000 4.479462 5.732181 3.784794 3.226278 2.177178 5.062488 3.649072 5.943433 2.919198 1.108651 4.804139 5.836059 3.009948 6.942877 3.862744 2.694304 3.415397 1.776507 1.790275 0.000000 5.743273 5.347825 3.462342 4.708390 5.322158 3.954334 2.179769 3.445652 6.754146 5.044874 1.094466 2.187215 2.512537 4.351370 7.107384 7.030413 7.482622 5.990606 4.222168 5.141959 0.000000 6.172398 4.611116 3.942911 5.430930 6.368218 3.452145 3.431886 2.167097 7.833568 6.305962 2.182792 1.096195 4.344132 2.493804 8.063751 8.409354 8.380976 7.075029 5.371666 6.783936 2.523906 0.000000 2.174425 1.019569 2.665500 2.541490 3.542589 2.096760 4.069983 3.366349 4.269129 4.542306 4.848859 4.555936 4.775819 3.687099 4.094520 5.319931 4.436620 4.909313 4.441134 5.496775 5.928471 5.503846 0.000000 3.781481 1.015648 3.385750 3.921247 4.989957 2.098836 4.556952 2.651721 5.926298 5.695842 4.840800 4.051964 5.508780 2.444404 5.832442 6.947112 6.060771 6.059887 5.287718 6.674367 5.920311 4.752931 1.759155 0.000000 0.991354 2.908849 2.511407 2.000767 3.164603 2.914374 3.540421 4.113903 3.691286 4.503922 4.581847 4.806168 3.869915 4.789577 3.163605 4.483613 4.397413 5.234086 4.648179 5.069255 5.482365 5.820245 2.450612 3.758815 0.000000 1.5724157 0.6594646 0.5255173 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4627 LenP2D= 16121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.867051757808 -517.945960915020 -0.078909157212 -518.105955659582 -0.159994744562 -518.116902860448 -0.010947200866 -518.135832013375 -0.018929152926 -518.137031773232 -0.001199759857 -518.137054377667 -0.000022604436 -518.137060976339 -0.000006598672 -518.137141141767 -0.000080165428 -518.137141103975 0.000000037792 -518.137141430633 -0.000000326658 -518.137141510472 -0.000000079839 -518.137141519316 -0.000000008845 -518.137141519455 -0.000000000139 -518.137141519508 -0.000000000053 -518.137141519506 0.000000000002 -518.137141520 16 5.160254882128e+02 -2.578037988266e+03 8.583353408943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.85097365e-01 -3.04294902e-01 3.66534563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006465045 -0.015173090 0.021541671 0.003022062 0.007968635 0.005854111 0.002706771 0.000636930 -0.004196977 -0.000972616 0.003035007 -0.003129382 0.001199786 0.004060464 -0.006940810 0.000606952 -0.014320174 -0.000685993 0.001728493 0.007290089 0.000102401 0.003455336 -0.004464614 0.000395418 0.006635753 -0.002522969 0.011498351 -0.006788175 0.000613188 -0.008935251 -0.005795688 0.010430273 -0.001468442 -0.011700352 0.003549023 -0.000463205 0.002614287 0.001924713 0.000505091 -0.003325997 -0.006356087 -0.000948150 -0.000683750 -0.000348213 -0.000101799 0.003463661 0.005273909 -0.003767399 0.003724809 -0.003772294 -0.004387230 0.004617646 -0.001995093 -0.003625684 -0.002425939 0.000323777 0.000302819 0.002857107 0.006065930 -0.001591028 -0.002613871 0.005575309 -0.000467868 -0.003988104 0.000110790 -0.000424804 0.007769175 0.001332164 -0.000455374 -0.009099492 -0.009270001 -0.001719314 -0.003472898 0.000032335 0.003108851 0.021541671 0.005678868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.144669453398 -518.144687953914 -0.000018500516 -518.144686373125 0.000001580789 -518.144688700446 -0.000002327321 -518.144688728014 -0.000000027568 -518.144688740571 -0.000000012557 -518.144688741210 -0.000000000639 -518.144688741285 -0.000000000076 -518.144688741300 -0.000000000014 -518.144688741 9 5.154434321750e+02 -2.562452406960e+03 8.509152944804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 O O O O O O O O O O O O O O O O O O O O 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 -18.776612 -13.999700 -9.949286 -9.943597 -9.906217 -9.900690 -9.900280 -9.898970 -9.896181 -9.889673 -9.881354 -9.876380 -0.945978 -0.835596 -0.756921 -0.722956 -0.677331 -0.654769 -0.613466 -0.603358 -0.551359 -0.538688 -0.480290 -0.478301 -0.467129 -0.440401 -0.404824 -0.395270 -0.382813 -0.376018 -0.372211 -0.354950 -0.336196 -0.330208 -0.325781 -0.319130 -0.316502 -0.300595 -0.293030 -0.267954 -0.263043 -0.223738 -0.181592 -0.165566 -0.042753 -0.016516 0.015842 0.047881 0.078519 0.102059 0.106162 0.107447 0.121583 0.133369 0.138322 0.148061 0.151346 0.158364 0.166447 0.166972 0.193555 0.193910 0.205160 0.211457 0.221017 0.230981 0.235027 0.243173 0.249010 0.260301 0.274588 0.288562 0.292736 0.307324 0.311117 0.335917 0.352393 0.358254 0.369875 0.373780 0.380050 0.384889 0.390641 0.398059 0.417835 0.419032 0.426181 0.432376 0.440398 0.462494 0.477044 0.491944 0.494406 0.522798 0.525984 0.552133 0.584256 0.587529 0.603662 0.618520 0.633740 0.661897 0.672517 0.699387 0.703722 0.725180 0.795820 0.821953 0.842915 0.858692 0.888692 0.921254 0.927904 0.975445 0.978888 0.980499 0.992380 1.026690 1.057091 1.076564 1.099934 1.123471 1.137353 1.151589 1.164202 1.182795 1.200440 1.214144 1.250145 1.298716 1.329607 1.425086 1.488634 1.693450 22.302236 22.495217 22.583106 22.591898 22.614357 22.658026 22.678271 22.695590 22.753398 22.787961 31.509085 41.516948 29.117814 22.046591 15.956638 15.956549 15.953823 15.956200 15.956894 15.954822 15.954943 15.955949 15.956284 15.956339 2.544477 1.856774 1.578174 1.549410 1.577891 1.687780 1.387810 1.625005 1.404836 1.574093 1.717204 1.262698 1.368125 1.550153 1.223590 1.319912 1.261662 1.229139 1.153255 1.266075 1.194194 1.040361 1.420040 1.416907 1.401171 1.306580 1.529370 1.431691 1.812516 1.285196 1.559459 1.463323 1.458159 1.514801 1.669156 1.509780 1.337100 1.473886 1.213969 1.339730 1.355456 1.330850 1.080054 1.171657 1.267311 1.112261 1.235236 1.463725 1.176099 1.427828 1.251935 1.548422 1.226781 1.176202 1.148892 1.311922 1.077344 1.313508 1.352357 1.306065 1.293467 1.790814 1.337200 1.156355 1.421930 1.621718 1.977415 1.489132 1.906367 2.193779 2.443840 1.615251 2.056596 1.676179 1.880421 2.060013 2.208635 1.843511 1.925541 1.715838 2.061607 2.540953 2.258925 2.044322 2.273911 2.200930 2.119791 2.026535 3.234699 2.000115 2.297323 2.311421 2.589492 2.579633 2.675221 2.761190 2.606257 2.962965 3.137204 2.955772 2.976824 3.041636 2.992736 2.883998 2.787174 2.861426 2.630997 2.830857 2.835479 2.683977 2.716064 2.877297 2.647576 2.664742 2.642692 2.760710 2.791324 2.699838 2.646069 3.381756 3.078900 5.064398 57.410145 57.406454 57.410430 57.402750 57.386899 57.398681 57.395327 57.400044 57.395707 57.382334 80.071396 105.847291 5.154434321750D+02 PT857.300S 2018-03-25T14:24:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.459436 -0.643322 0.141531 -0.001588 0.287734 0.238719 -0.366242 -0.410743 -0.803313 -0.794394 -0.274597 -0.215299 0.247738 0.228024 0.266082 0.214711 0.223525 0.219778 0.250403 0.220261 0.230476 0.225771 0.327886 0.286301 0.359991 0.00000 -9.90069 -9.90028 -9.89897 -9.89618 -9.88967 -9.88135 -9.87638 -0.94598 -0.83560 -0.75692 -0.72296 -0.67733 -0.65477 -0.61347 -0.60336 -0.55136 -0.53869 -0.48029 -0.47830 -0.46713 -0.44040 -0.40482 -0.39527 -0.38281 -0.37602 -0.37221 -0.35495 -0.33620 -0.33021 -0.32578 -0.31913 -0.31650 -0.30059 -0.29303 -0.26795 -0.26304 -0.22374 -0.18159 -0.16557 -0.04275 -0.01652 0.01584 0.04788 0.07852 0.10206 0.10616 0.10745 0.12158 0.13337 0.13832 0.14806 0.15135 0.15836 0.16645 0.16697 0.19356 0.19391 0.20516 0.21146 0.22102 0.23098 0.23503 0.24317 0.24901 0.26030 0.27459 0.28856 0.29274 0.30732 0.31112 0.33592 0.35239 0.35825 0.36988 0.37378 0.38005 0.38489 0.39064 0.39806 0.41783 0.41903 0.42618 0.43238 0.44040 0.46249 0.47704 0.49194 0.49441 0.52280 0.52598 0.55213 0.58426 0.58753 0.60366 0.61852 0.63374 0.66190 0.67252 0.69939 0.70372 0.72518 0.79582 0.82195 0.84291 0.85869 0.88869 0.92125 0.92790 0.97544 0.97889 0.98050 0.99238 1.02669 1.05709 1.07656 1.09993 1.12347 1.13735 1.15159 1.16420 1.18279 1.20044 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|25 H 1S|2S 1.13233 0.85947 0.94321 0.91954 1.21531 1.21963 1.00842 0.43229 0.48791 0.26462 1.15903 0.83139 0.81049 0.76250 1.00288 0.94962 1.20379 0.24507 0.18209 0.54863 1.17426 0.81393 0.74179 0.43642 0.88307 0.90624 0.83946 -0.09743 -0.09955 0.26853 1.17445 0.81389 0.75865 0.39439 0.91882 0.82511 0.77949 0.05535 0.16703 0.08381 1.17440 0.81407 0.74662 0.40533 0.89158 0.80499 0.86569 -0.08131 0.18329 -0.06884 1.17444 0.81392 0.76305 0.36656 0.93103 0.84432 0.77649 -0.11506 -0.03144 0.18975 1.17441 0.81400 0.75427 0.54676 0.92920 0.92060 0.75402 0.07920 0.13607 0.24475 1.17432 0.81413 0.74400 0.54000 0.89263 0.92529 0.81552 0.09214 0.14526 0.27249 1.17421 0.81432 0.72341 0.72567 0.86804 0.91729 0.94021 0.15767 0.20984 0.25862 1.17421 0.81429 0.72278 0.73446 0.93981 0.90797 0.87580 0.24822 0.20464 0.16676 1.17436 0.81421 0.74756 0.52046 0.90584 0.92331 0.79330 0.01593 0.12491 0.26438 1.17443 0.81414 0.75660 0.52557 0.93501 0.91072 0.75236 0.13546 -0.03353 0.24014 0.51615 0.24065 0.51526 0.27068 0.50767 0.22564 0.50820 0.28122 0.50716 0.27320 0.50838 0.27327 0.51029 0.23264 0.50810 0.27476 0.51617 0.25791 0.51654 0.26207 0.48341 0.16391 0.49674 0.20515 0.48278 0.15486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.482721 -0.695477 0.133271 0.029023 0.264179 0.286934 -0.353281 -0.415781 -0.789257 -0.788936 -0.284246 -0.210896 0.243200 0.214061 0.266684 0.210572 0.219634 0.218349 0.257070 0.217141 0.225919 0.221394 0.352684 0.298114 0.362366 0.00000 -2.61878975e-01 -3.71306237e-01 1.44614405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6656 -0.9438 0.3676 1.2120 -69.4090 -62.8800 -72.5378 4.2136 -1.8486 -2.2510 -1.1334 5.3956 -4.2622 4.2136 -1.8486 -2.2510 -30.6880 -8.6379 30.6182 -18.4390 4.3843 -7.0146 5.1428 3.4017 7.6345 3.3957 -1928.2045 -530.2574 -336.0017 -20.5590 27.3344 -2.5394 85.2259 30.5771 104.2384 -413.1685 -422.5271 -183.1967 35.0160 7.3579 -12.5122 0 -518.1446887 9.245E-9 1.155E-4 -0.8426655,4.0115139,-3.1688484,3.1327122,-1.3743888,-1.6735302 C01 [X(C10H13N1O1)] -0.261879 -0.3713062 0.1446144 @ -0.000128791 0.000357780 -0.000290779 -0.000022814 0.000022520 0.000038747 -0.000089922 -0.000022771 -0.000092289 0.000281520 -0.000372284 0.000609722 -0.000031077 0.000033052 -0.000195713 0.000110306 -0.000000302 -0.000120083 -0.000009997 0.000096502 -0.000003280 -0.000055167 -0.000058601 0.000024593 -0.000083328 -0.000061295 0.000029947 -0.000019926 -0.000011441 0.000090739 0.000068926 0.000048429 -0.000045486 -0.000065946 -0.000059361 0.000059227 0.000040275 -0.000000992 -0.000033057 -0.000001199 -0.000034818 -0.000009108 0.000032607 -0.000005874 0.000010056 0.000044295 0.000052024 0.000021536 0.000055969 -0.000005368 -0.000027024 0.000046488 -0.000027266 -0.000010430 -0.000076097 0.000005960 0.000004971 -0.000004384 0.000055603 -0.000013614 -0.000028946 0.000023900 -0.000005579 -0.000017650 0.000017123 -0.000028137 -0.000044194 0.000012596 0.000011774 -0.000018986 0.000005294 -0.000010813 0.000018040 -0.000070409 -0.000015920 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,3,6,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s5;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278345 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,3,6,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s5;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1019.inp" -scrdir="/scratch/" chk=000278345-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 000278345 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000586 0.000113 0.034480 0.013038 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.769702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.9489979838 146 340 146 44 44 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,3,6,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s5;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857348 0.000000 2.467133 2.464727 0.000000 1.449495 2.906458 1.488026 0.000000 2.404778 4.007227 2.570726 1.366788 0.000000 3.007451 1.393600 1.441953 2.541542 3.699678 0.000000 3.635000 3.742666 1.418777 2.529394 3.239552 2.461687 0.000000 4.367844 2.446176 2.469933 3.837084 4.931172 1.425968 2.813683 0.000000 2.824776 4.982448 3.943196 2.515974 1.516726 4.964442 4.668295 6.290591 0.000000 3.829779 4.782440 3.114856 2.532345 1.517259 4.243137 3.320422 5.212897 2.570245 0.000000 4.822400 4.253367 2.474165 3.834506 4.598925 2.859901 1.410519 2.452207 6.057930 4.499924 0.000000 5.107656 3.735045 2.846742 4.334752 5.290478 2.465234 2.434609 1.407661 6.745387 5.317052 1.416264 0.000000 3.885649 4.621954 2.162808 2.717094 3.059477 3.447442 1.096183 3.909715 4.368124 3.007808 2.176231 3.431888 0.000000 5.066559 2.674780 3.462776 4.719165 5.831621 2.181522 3.911051 1.097369 7.128165 6.145669 3.445341 2.174944 5.007076 0.000000 2.367584 4.912737 4.126380 2.644830 2.176965 5.038867 4.974554 6.413923 1.100608 3.514113 6.360727 6.968351 4.746375 7.199969 0.000000 3.727407 5.978723 4.629309 3.300326 2.167897 5.804814 5.084994 7.057928 1.108005 2.776895 6.477728 7.339966 4.554518 7.966351 1.800045 0.000000 3.438936 5.204362 4.556119 3.186954 2.173706 5.388395 5.400751 6.731853 1.108745 2.909396 6.738231 7.305150 5.206048 7.478184 1.788229 1.777901 0.000000 4.435619 5.221748 3.966294 3.291107 2.162440 4.897616 4.322893 5.891709 2.761703 1.108290 5.426093 6.114098 4.095804 6.727544 3.810430 2.969226 2.667278 0.000000 4.112440 4.443115 2.703086 2.688985 2.192414 3.705081 2.713315 4.452607 3.522276 1.101450 3.680279 4.441806 2.616413 5.383326 4.355517 3.833813 3.851101 1.789780 0.000000 4.479462 5.732181 3.784794 3.226278 2.177179 5.062488 3.649072 5.943433 2.919198 1.108651 4.804139 5.836060 3.009948 6.942877 3.862743 2.694303 3.415397 1.776507 1.790275 0.000000 5.743273 5.347824 3.462342 4.708390 5.322159 3.954334 2.179769 3.445651 6.754146 5.044874 1.094465 2.187216 2.512537 4.351370 7.107384 7.030413 7.482622 5.990606 4.222168 5.141960 0.000000 6.172398 4.611116 3.942912 5.430930 6.368219 3.452145 3.431886 2.167098 7.833568 6.305963 2.182793 1.096195 4.344133 2.493804 8.063752 8.409354 8.380976 7.075029 5.371666 6.783937 2.523907 0.000000 2.174425 1.019569 2.665500 2.541490 3.542589 2.096761 4.069982 3.366349 4.269129 4.542307 4.848859 4.555935 4.775819 3.687099 4.094520 5.319931 4.436620 4.909313 4.441133 5.496775 5.928471 5.503846 0.000000 3.781482 1.015648 3.385750 3.921247 4.989957 2.098836 4.556952 2.651721 5.926299 5.695842 4.840801 4.051964 5.508780 2.444404 5.832441 6.947112 6.060771 6.059887 5.287717 6.674367 5.920311 4.752931 1.759155 0.000000 0.991354 2.908849 2.511407 2.000767 3.164604 2.914374 3.540421 4.113902 3.691287 4.503923 4.581847 4.806168 3.869915 4.789576 3.163605 4.483614 4.397413 5.234086 4.648179 5.069255 5.482365 5.820246 2.450613 3.758815 0.000000 C10H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,3,6,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s6;s5;s5;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5724159 0.6594646 0.5255173 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= 4851 NPrTT= 24601 LenC2= 4627 LenP2D= 16121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.891141029337 -517.961952313632 -0.070811284294 -518.108865003312 -0.146912689680 -518.125870099207 -0.017005095895 -518.143381157960 -0.017511058754 -518.144628382563 -0.001247224602 -518.144647091397 -0.000018708834 -518.144653262806 -0.000006171410 -518.144644670076 0.000008592730 -518.144644520245 0.000000149832 -518.144644934083 -0.000000413838 -518.144644985914 -0.000000051831 -518.144644995833 -0.000000009918 -518.144644996450 -0.000000000618 -518.144644996520 -0.000000000070 -518.144644996518 0.000000000002 -518.144644996515 0.000000000003 -518.144644997 17 5.154436235902e+02 -2.562452722515e+03 8.509154559443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 3.58D+02 1.27D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 6.58D+01 1.39D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 3.57D-01 6.04D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 9.78D-05 1.06D-03. 44 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.10D-08 9.58D-06. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 8.89D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.10D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.048 -0.930 126.154 2.052 8.076 76.160 299.510 -1.988 260.079 4.943 26.517 129.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.700S 2018-03-25T14:28:40.000+02:00 -18.77662 -13.99970 -9.94928 -9.94359 -9.90621 -9.90068 -9.90028 -9.89896 -9.89617 -9.88967 -9.88135 -9.87638 -0.94599 -0.83559 -0.75692 -0.72296 -0.67733 -0.65476 -0.61347 -0.60336 -0.55135 -0.53869 -0.48029 -0.47830 -0.46713 -0.44040 -0.40482 -0.39527 -0.38281 -0.37602 -0.37221 -0.35495 -0.33619 -0.33021 -0.32578 -0.31913 -0.31650 -0.30059 -0.29303 -0.26795 -0.26304 -0.22374 -0.18160 -0.16557 -0.04274 -0.01652 0.01584 0.04788 0.07852 0.10207 0.10616 0.10743 0.12158 0.13338 0.13832 0.14804 0.15135 0.15836 0.16643 0.16696 0.19358 0.19391 0.20516 0.21146 0.22102 0.23100 0.23500 0.24320 0.24904 0.26027 0.27459 0.28859 0.29275 0.30735 0.31106 0.33592 0.35243 0.35827 0.36988 0.37379 0.38007 0.38490 0.39064 0.39810 0.41784 0.41905 0.42620 0.43242 0.44044 0.46246 0.47702 0.49197 0.49440 0.52281 0.52598 0.55213 0.58430 0.58757 0.60367 0.61853 0.63373 0.66194 0.67247 0.69936 0.70371 0.72516 0.79580 0.82194 0.84294 0.85868 0.88869 0.92125 0.92790 0.97544 0.97885 0.98051 0.99238 1.02670 1.05709 1.07652 1.09992 1.12346 1.13734 1.15161 1.16419 1.18279 1.20046 1.21415 1.25010 1.29872 1.32958 1.42508 1.48863 1.69347 22.30224 22.49522 22.58311 22.59190 22.61436 22.65803 22.67828 22.69559 22.75340 22.78797 31.50909 41.51695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.482839 -0.695535 0.133135 0.029406 0.263962 0.287234 -0.353246 -0.415963 -0.789234 -0.788942 -0.284257 -0.210903 0.243192 0.214085 0.266665 0.210577 0.219646 0.218357 0.257055 0.217135 0.225918 0.221379 0.352681 0.298113 0.362378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.120461 -0.044741 0.133135 0.029406 0.263962 0.287234 -0.110053 -0.201878 -0.092345 -0.096395 -0.058339 0.010477 0.00000 -2.89291136e-01 3.76353310e-01 4.42218661e-02 1.68048342e+02 -9.29860505e-01 1.26154084e+02 2.05196428e+00 8.07600377e+00 7.61597691e+01 -14.7474 -11.0870 -3.0617 -0.0004 0.0004 0.0005 59.4906 88.1967 107.7471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.4351 88.1898 107.7459 139.4759 173.4530 200.4168 226.1512 277.7458 307.7743 325.0711 337.5573 359.5343 387.6331 398.0578 436.3896 499.8737 530.2962 546.0012 579.3220 604.6857 623.2314 670.7045 739.4942 751.8897 813.8310 847.2680 882.1681 938.1025 957.3004 967.2314 974.8071 988.5529 1025.3118 1046.9842 1073.4701 1079.8184 1134.2608 1171.4276 1215.4988 1228.6398 1270.9788 1291.2441 1322.3623 1382.5640 1383.7563 1396.0051 1450.8559 1457.2759 1465.0832 1469.5180 1479.3067 1490.1141 1573.7898 1614.1798 1629.6614 1701.8457 2957.9252 2962.7252 3025.0600 3028.7643 3099.3792 3110.7986 3114.9426 3130.5629 3140.7388 3165.1844 3520.4032 3547.4648 3681.2389 3.9435 3.4125 3.1816 1.0323 1.8869 1.9450 3.0067 3.7370 3.1135 1.2134 3.1678 3.1736 2.1381 1.1935 3.0381 3.2320 5.7797 3.2289 3.5967 1.3376 4.4646 5.5490 3.9300 1.3026 4.8317 1.4537 3.5420 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