Gaussian 09 GINC-KIMIK2026 CBGUSER 000296323 EM64L-G09RevD.01 17-Apr-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 138.1024 0 1 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27326.inp" -scrdir="/scratch/" chk=000296323.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 000296323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 R24 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 4 10 7 23 24 4 6 9 5 7 12 8 13 8 14 15 16 17 11 18 19 20 21 22 1.3741 1.4638 1.4145 1.009 1.0083 1.4208 1.3951 1.4923 1.3962 1.4128 1.0812 1.3981 1.0911 1.4073 1.084 1.1015 1.0984 1.0971 1.5164 1.1035 1.1032 1.0954 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 23 4 4 6 1 1 3 4 4 7 3 3 8 2 2 5 6 6 7 3 3 3 15 15 16 1 1 1 11 11 18 10 10 10 20 20 21 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 11 11 11 10 23 24 24 6 9 9 3 5 5 7 12 12 8 13 13 5 8 8 7 14 14 15 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 118.46 116.6772 116.8553 112.5008 117.6321 121.0091 121.3581 113.4425 124.2859 122.27 118.2953 121.6648 120.0286 121.7524 119.2422 119.0053 119.3985 119.9414 120.5806 119.4638 119.8141 120.7135 111.548 111.0823 111.7494 107.0481 107.2277 107.956 103.0916 108.4906 108.3199 112.8515 112.8381 110.7942 111.4335 111.1881 111.2083 108.1755 108.1513 106.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 23 23 24 24 6 6 9 9 4 4 9 9 4 4 4 6 6 6 1 1 3 3 4 4 12 12 3 3 13 13 2 2 5 5 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 10 10 10 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 5 11 18 19 5 8 5 8 1 5 1 5 8 13 8 13 15 16 17 15 16 17 7 12 7 12 2 8 2 8 7 14 7 14 6 14 6 14 20 21 22 20 21 22 20 21 22 177.4689 -2.9785 -178.2182 -58.3386 61.996 -160.6428 22.5791 -23.3798 159.842 179.9494 0.3866 0.2251 -179.3377 -0.2424 179.8429 179.4809 -0.4338 -12.9271 106.4165 -132.9513 167.3589 -73.2974 47.3348 179.7946 1.0164 -0.6908 -179.4691 -175.9012 0.8558 2.8977 179.6547 0.4199 179.358 -179.6652 -0.7271 176.0103 -2.9181 -0.7292 -179.6576 -179.2678 -58.4991 59.9804 63.9021 -175.3292 -56.8497 -62.646 58.1227 176.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 4278 NPrTT= 21591 LenC2= 4082 LenP2D= 14202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.01D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00386 0.00534 0.00694 0.01166 0.01529 0.01823 0.01898 0.01936 0.01994 0.02042 0.02052 0.02101 0.02123 0.02143 0.05468 0.05754 0.05847 0.05880 0.07205 0.07230 0.10912 0.13538 0.15869 0.15911 0.15965 0.15995 0.16001 0.16007 0.16023 0.16057 0.16079 0.16254 0.16997 0.21677 0.22486 0.22766 0.23932 0.24814 0.24986 0.27251 0.30690 0.32319 0.33303 0.33364 0.33440 0.33522 0.33783 0.33873 0.34089 0.34238 0.34265 0.34729 0.35598 0.36265 0.37976 0.40846 0.42248 0.43862 0.44530 0.45210 0.46195 0.46771 0.47845 0.50320 0.52725 RFO step: Lambda=-1.42071054D-08. 1 2 0.00060883 0.00000031 0.00000033 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.66479 2.78214 2.64635 1.91811 1.91801 2.69488 2.66798 2.86356 2.67016 2.69164 2.06927 2.66827 2.07316 2.68412 2.07188 2.09022 2.09036 2.08639 2.88579 2.09794 2.09806 2.08893 2.08520 2.08517 2.06209 2.10393 2.11337 2.06589 2.03741 2.10604 2.13973 2.00348 2.15119 2.12852 2.09338 2.11210 2.07770 2.14164 2.06529 2.07625 2.09663 2.11015 2.07641 2.08901 2.09884 2.09533 1.94518 1.94535 1.93295 1.85455 1.89167 1.89123 1.86571 1.91217 1.91239 1.94083 1.93991 1.89268 1.92327 1.93008 1.93078 1.89446 1.89469 1.88959 3.13995 -0.00207 -3.13994 -1.03508 1.03937 3.14130 -0.00028 0.00331 -3.13827 3.14117 0.00000 -0.00025 -3.14141 0.00022 3.14156 -3.14155 -0.00022 -1.02937 1.03942 -3.13680 2.11241 -2.10198 0.00499 -3.14143 -0.00001 -0.00030 3.14112 -3.14119 0.00038 0.00056 -3.14105 -0.00014 3.14091 -3.14147 -0.00042 3.14141 0.00035 -0.00017 -3.14122 -3.13899 -1.04444 1.04891 1.05772 -3.13091 -1.03756 -1.05278 1.04177 3.13512 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00022 0.00027 -0.00020 -0.00020 -0.00021 -0.00069 -0.00074 0.00040 0.00035 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00039 -0.00041 -0.00039 -0.00039 -0.00041 -0.00039 0.00001 0.00002 0.00006 0.00007 -0.00008 -0.00004 -0.00009 -0.00005 0.00001 0.00006 -0.00001 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00006 -0.00008 -0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00011 0.00008 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00000 0.00002 0.00003 0.00000 0.00005 0.00001 0.00005 -0.00005 -0.00005 0.00005 -0.00003 -0.00010 0.00004 0.00000 0.00001 0.00000 0.00005 0.00038 0.00049 -0.00102 -0.00104 -0.00107 -0.00002 -0.00002 -0.00099 -0.00098 0.00010 -0.00002 0.00001 -0.00010 -0.00006 0.00002 0.00002 0.00011 -0.00001 -0.00004 0.00004 -0.00010 -0.00013 -0.00005 -0.00009 0.00004 0.00003 0.00017 0.00003 0.00002 -0.00010 -0.00011 0.00012 0.00011 0.00004 0.00003 -0.00010 -0.00009 -0.00010 -0.00009 -0.00018 -0.00021 -0.00012 -0.00023 -0.00026 -0.00017 -0.00020 -0.00023 -0.00014 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00011 0.00009 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00002 0.00006 0.00002 0.00007 -0.00003 -0.00006 0.00005 -0.00005 -0.00009 0.00003 -0.00001 0.00002 0.00000 0.00005 0.00060 0.00076 -0.00122 -0.00124 -0.00128 -0.00071 -0.00075 -0.00059 -0.00063 0.00010 -0.00005 0.00001 -0.00014 -0.00006 0.00005 0.00003 0.00014 -0.00040 -0.00045 -0.00035 -0.00049 -0.00054 -0.00044 -0.00008 0.00006 0.00009 0.00023 -0.00005 -0.00002 -0.00019 -0.00015 0.00013 0.00017 0.00003 0.00006 -0.00005 -0.00009 -0.00009 -0.00013 -0.00025 -0.00026 -0.00019 -0.00031 -0.00032 -0.00025 -0.00024 -0.00025 -0.00018 2.66481 2.78210 2.64636 1.91810 1.91799 2.69485 2.66797 2.86357 2.67019 2.69161 2.06928 2.66827 2.07316 2.68414 2.07187 2.09023 2.09035 2.08639 2.88580 2.09796 2.09808 2.08894 2.08519 2.08517 2.06205 2.10391 2.11336 2.06592 2.03743 2.10593 2.13982 2.00347 2.15120 2.12852 2.09337 2.11208 2.07774 2.14161 2.06528 2.07629 2.09664 2.11013 2.07642 2.08902 2.09883 2.09534 1.94510 1.94535 1.93298 1.85455 1.89166 1.89128 1.86574 1.91224 1.91236 1.94076 1.93996 1.89264 1.92318 1.93011 1.93077 1.89447 1.89469 1.88964 3.14055 -0.00131 -3.14116 -1.03632 1.03809 3.14058 -0.00103 0.00272 -3.13889 3.14127 -0.00006 -0.00023 -3.14156 0.00016 -3.14158 -3.14152 -0.00008 -1.02977 1.03898 -3.13714 2.11192 -2.10252 0.00455 -3.14151 0.00006 -0.00021 3.14136 -3.14125 0.00037 0.00037 -3.14120 -0.00001 3.14108 -3.14145 -0.00036 3.14135 0.00026 -0.00026 -3.14135 -3.13923 -1.04470 1.04872 1.05742 -3.13124 -1.03781 -1.05302 1.04152 3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.001802 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.790735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 4 10 7 23 24 4 6 9 5 7 12 8 13 8 14 15 16 17 11 18 19 20 21 22 1.4101 1.4722 1.4004 1.015 1.015 1.4261 1.4118 1.5153 1.413 1.4244 1.095 1.412 1.0971 1.4204 1.0964 1.1061 1.1062 1.1041 1.5271 1.1102 1.1102 1.1054 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 23 4 4 6 1 1 3 4 4 7 3 3 8 2 2 5 6 6 7 3 3 3 15 15 16 1 1 1 11 11 18 10 10 10 20 20 21 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 11 11 11 10 23 24 24 6 9 9 3 5 5 7 12 12 8 13 13 5 8 8 7 14 14 15 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 118.1491 120.5461 121.087 118.3666 116.7349 120.6673 122.5978 114.791 123.2539 121.9552 119.9421 121.0144 119.0435 122.7069 118.3326 118.9605 120.1278 120.9026 118.9696 119.6913 120.2548 120.0538 111.4507 111.4601 110.7501 106.2581 108.3849 108.3593 106.8975 109.5594 109.5716 111.2012 111.1485 108.4428 110.1951 110.5853 110.6254 108.5443 108.5575 108.2658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 4 23 23 24 24 6 6 9 9 4 4 9 9 4 4 4 6 6 6 1 1 3 3 4 4 12 12 3 3 13 13 2 2 5 5 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 4 4 10 10 10 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 5 11 18 19 5 8 5 8 1 5 1 5 8 13 8 13 15 16 17 15 16 17 7 12 7 12 2 8 2 8 7 14 7 14 6 14 6 14 20 21 22 20 21 22 20 21 179.9059 -0.1188 -179.9053 -59.3058 59.5516 179.9832 -0.0158 0.1895 -179.8095 179.9755 -0.0001 -0.0141 -179.9898 0.0128 -180.002 -179.9978 -0.0126 -58.9786 59.5545 -179.7251 121.0324 -120.4345 0.2858 -179.9907 -0.0004 -0.0172 179.9732 -179.9771 0.0219 0.0323 -179.9687 -0.0079 179.9611 -179.9931 -0.0241 179.9893 0.0202 -0.0097 -179.9788 -179.8508 -59.8419 60.0981 60.603 -179.3881 -59.4481 -60.3198 59.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886702 0.000000 2.336675 4.237794 0.000000 1.374053 3.703998 1.420807 0.000000 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5.134182 4.260435 0.000000 2.409665 6.692112 4.786389 3.738707 4.381022 6.080820 5.800086 6.522096 4.869954 1.527096 0.000000 2.760969 2.670946 3.475531 2.188613 1.095011 3.904717 2.177662 3.439490 4.744126 2.556662 4.072892 0.000000 4.546378 4.617373 2.160326 3.411734 3.906773 1.097068 3.437716 2.167346 2.766395 5.856701 6.946709 5.001762 0.000000 5.321720 2.700511 3.463584 3.913954 3.448283 2.180776 2.186172 1.096391 4.748237 6.209639 7.613278 4.349703 2.495642 0.000000 2.764679 6.278004 2.178436 2.875852 4.217902 3.304824 4.903326 4.527055 1.106096 4.142867 4.550860 4.978300 3.544902 5.428507 0.000000 2.772280 6.278351 2.178609 2.879824 4.220653 3.301659 4.903566 4.524819 1.106169 4.151679 4.561518 4.982196 3.539527 5.425258 1.769787 0.000000 3.881407 6.282135 2.168104 3.469960 4.649947 2.671726 4.903790 4.082217 1.104068 5.353520 5.963851 5.618902 2.408202 4.760391 1.792414 1.792184 0.000000 2.120001 4.878088 4.082150 2.758332 2.824076 5.074947 4.179432 5.138317 4.768539 1.110185 2.188781 2.312541 6.083478 6.168696 4.537931 4.884210 5.823826 0.000000 2.120204 4.880462 4.084418 2.760292 2.826072 5.077574 4.181936 5.141070 4.770319 1.110248 2.188164 2.313343 6.086176 6.171698 4.876908 4.546526 5.827390 1.801397 0.000000 3.382812 7.155007 5.771002 4.608833 5.012164 7.006363 6.431543 7.306550 5.956057 2.172433 1.105414 4.484198 7.923731 8.380293 5.635853 5.645731 7.054262 2.535834 2.533253 0.000000 2.660630 7.152692 4.878199 4.005202 4.803211 6.212771 6.182231 6.779853 4.760728 2.175900 1.103442 4.620647 7.000348 7.868057 4.563258 4.213817 5.815253 3.105329 2.534114 1.793150 0.000000 2.663342 7.152451 4.879861 4.006619 4.803821 6.214001 6.182533 6.780510 4.763131 2.176395 1.103426 4.621052 7.001692 7.868445 4.206150 4.577632 5.815966 2.533944 3.105277 1.793284 1.788397 0.000000 5.830190 1.015021 4.876725 4.557587 3.370272 4.069589 2.106223 2.668073 6.376505 6.155833 7.681599 3.683126 4.778751 2.482897 6.917068 6.916379 6.721835 5.871301 5.873938 8.165942 8.117441 8.117076 0.000000 5.067475 1.014966 4.878564 4.068161 2.664193 4.556846 2.111642 3.376807 6.371890 5.005593 6.511607 2.452935 5.509604 3.712457 6.775853 6.778119 6.978815 4.622452 4.625517 6.824886 7.043304 7.042061 1.743374 0.000000 1.5904465 0.7539783 0.5165405 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= 134 134 134 134 134 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 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= 4278 NPrTT= 21591 LenC2= 4070 LenP2D= 14120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.844269451508 -479.926736914219 -0.082467462711 -480.076009695321 -0.149272781103 -480.079209585871 -0.003199890549 -480.087565944261 -0.008356358391 -480.087915527911 -0.000349583649 -480.087919698223 -0.000004170312 -480.087922150994 -0.000002452771 -480.087964829392 -0.000042678398 -480.087964902823 -0.000000073431 -480.087964953867 -0.000000051044 -480.087965017270 -0.000000063402 -480.087965023106 -0.000000005837 -480.087965023230 -0.000000000123 -480.087965023243 -0.000000000014 -480.087965023241 0.000000000002 -480.087965023 16 4.781188982989e+02 -2.318295470333e+03 7.601649394444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16365949e-02 -9.86794713e-01 -3.09105097e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014574784 -0.001718428 0.000255271 0.004219394 0.004699277 -0.004810625 -0.000045052 -0.002865632 0.001615793 -0.006868215 0.013546747 -0.002390240 -0.005623620 0.002093242 0.000320678 -0.004557279 0.003618009 -0.000847308 -0.009761946 -0.011903042 0.004323361 -0.001986286 -0.000686963 0.000047154 0.012643000 0.006019753 0.001390340 0.002273644 0.010360278 -0.001198650 0.007529260 -0.003087816 0.000617557 0.002626897 -0.008555175 0.001024766 -0.000658434 0.004007382 -0.000283093 -0.008458944 -0.000388315 0.000187474 -0.000327614 -0.000378963 -0.000502834 0.000515832 0.003635607 -0.005003682 -0.003055842 0.004773907 0.002145294 0.000624684 -0.005035748 0.001766386 0.000958272 -0.005684220 -0.000759711 0.003571496 -0.005797895 0.000733004 -0.001241447 -0.000078841 -0.003926580 -0.001497886 0.000775705 0.003733887 -0.011358201 0.003696473 0.000317951 0.005903504 -0.011045340 0.001243804 0.014574784 0.005170363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.095853694763 -480.095864202119 -0.000010507355 -480.095864215871 -0.000000013752 -480.095864219656 -0.000000003785 -480.095864229979 -0.000000010322 -480.095864230189 -0.000000000210 -480.095864230202 -0.000000000013 -480.095864230201 0.000000000001 -480.095864230 8 4.776230540628e+02 -2.304057072916e+03 7.533881168950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.776613 -13.997686 -9.949007 -9.945930 -9.939449 -9.888868 -9.887596 -9.887249 -9.887043 -9.880595 -9.871143 -0.951749 -0.828817 -0.750248 -0.694578 -0.672185 -0.648123 -0.596087 -0.572611 -0.527521 -0.519295 -0.476968 -0.466123 -0.422212 -0.416991 -0.406140 -0.393382 -0.366663 -0.356455 -0.343509 -0.341895 -0.328641 -0.324552 -0.316749 -0.308015 -0.291121 -0.277240 -0.268703 -0.234350 -0.186677 -0.153035 -0.012650 0.002565 0.059320 0.067724 0.091185 0.098032 0.111932 0.122535 0.123921 0.132142 0.150439 0.163541 0.165774 0.167435 0.179631 0.183281 0.187910 0.190661 0.200818 0.209752 0.226532 0.250938 0.256382 0.259730 0.261730 0.273472 0.291649 0.295956 0.305716 0.312468 0.318599 0.332190 0.354468 0.364863 0.373480 0.389079 0.394432 0.397244 0.407045 0.414302 0.429628 0.431325 0.440196 0.462177 0.471388 0.478791 0.523942 0.531628 0.540566 0.545737 0.599719 0.636572 0.657556 0.673730 0.705124 0.731344 0.767364 0.813102 0.826568 0.852524 0.881090 0.909891 0.919346 0.944950 0.961009 0.969429 1.013909 1.057962 1.073252 1.077359 1.085019 1.095254 1.095979 1.110555 1.155586 1.172511 1.201823 1.215955 1.290045 1.323017 1.364193 1.417026 1.463394 1.813390 22.300616 22.507300 22.557420 22.603146 22.632026 22.655544 22.696978 22.719509 22.806419 31.503041 41.579706 29.116114 22.047277 15.959568 15.956223 15.957647 15.956397 15.955076 15.955546 15.953992 15.955122 15.956446 2.519400 1.849086 1.585481 1.541700 1.558464 1.660621 1.567452 1.493987 1.451438 1.546424 1.456701 1.354516 1.021591 1.439274 1.458242 1.397118 1.232095 0.978171 1.198716 1.396802 1.107709 1.196336 1.107092 1.471574 1.424200 1.451612 2.123126 1.346968 1.584709 1.521517 1.490236 1.632260 1.603311 1.670859 1.161202 1.161830 1.175954 1.745421 1.274652 1.198285 1.052602 1.244519 1.125026 1.189922 1.339013 1.301594 1.116604 1.301652 0.911933 1.800072 1.803515 1.061139 1.177256 1.241833 1.481414 1.464048 1.220407 1.472452 1.207172 1.325375 1.053687 1.398876 1.783442 1.967814 1.418187 2.220229 2.484595 1.475829 2.233884 2.141484 1.996923 1.527937 2.507099 2.380718 1.536235 2.421645 2.013880 1.851976 2.207942 1.608595 2.481744 2.981237 2.399536 2.166813 2.206619 2.511802 2.342771 2.806078 2.788955 2.757582 2.944741 3.115298 3.187681 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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 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 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 1.13234 0.85935 0.94386 0.91088 1.02605 1.09503 1.30721 0.24554 0.27798 0.47473 1.15902 0.83143 0.80882 0.75555 0.96568 0.95674 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.272962 -0.708254 0.321017 0.236443 -0.576351 -0.367412 0.529235 -0.456147 -0.793186 -0.236749 -0.687212 0.231239 0.223690 0.212596 0.231756 0.231647 0.208437 0.202909 0.202841 0.203800 0.230808 0.230730 0.302423 0.298703 0.00000 -2.11531620e-01 -1.15156307e+00 7.11179503e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5377 -2.9270 0.1808 2.9814 -54.8199 -56.1645 -71.1275 0.4297 0.2446 -1.2560 5.8840 4.5395 -10.4235 0.4297 0.2446 -1.2560 -48.3564 -26.0739 -21.1946 -18.0979 -27.3381 -5.0887 5.2599 -2.6147 -4.7733 1.0343 -1639.8825 -854.6698 -104.2830 70.2499 -22.3800 59.6039 17.1862 -20.2246 28.9771 -408.6152 -345.1798 -186.5046 2.1575 -9.1032 11.2523 0 -480.0958642 4.295E-9 1.176E-5 4.3746471,3.3749807,-7.7496278,0.3194454,0.1818378,-0.9338121 C01 [X(C9H13N1O1)] -0.2115316 -1.1515631 0.071118 @ 0.000011328 0.000017759 0.000022272 -0.000013570 -0.000020774 0.000001776 -0.000055518 -0.000001355 -0.000003010 0.000026618 0.000003577 -0.000017767 -0.000026735 -0.000001455 0.000001473 0.000014671 -0.000006248 0.000004488 0.000017844 0.000004480 0.000002865 -0.000000120 -0.000005062 -0.000007536 0.000025041 0.000009837 -0.000008347 0.000004314 -0.000006881 -0.000008052 0.000007456 0.000031294 -0.000000349 0.000003666 -0.000003557 0.000003691 0.000002632 0.000003001 -0.000002451 0.000000547 0.000002618 -0.000005746 -0.000004267 -0.000010192 0.000006249 0.000000013 -0.000002692 0.000000012 -0.000002817 0.000000218 0.000000490 0.000003681 -0.000005897 0.000005481 -0.000011250 0.000000030 0.000001373 -0.000008769 -0.000007481 0.000005535 0.000000558 -0.000005457 0.000003021 -0.000002770 -0.000002851 0.000003965 0.000001732 0.000004809 0.000000889 0.000005714 0.000002280 -0.000010322 138.1024 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000296323 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28057.inp" -scrdir="/scratch/" chk=000296323-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 000296323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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| 0.000102 0.000028 0.009574 0.002575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.583650e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.9500359246 136 316 136 41 41 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 0 138.1024 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931104 0.000000 2.389269 4.279150 0.000000 1.410147 3.735676 1.426066 0.000000 2.483999 2.447902 2.482564 1.412989 0.000000 3.673265 3.735763 1.411837 2.416285 2.809718 0.000000 3.770743 1.400388 2.878776 2.456501 1.424355 2.449076 0.000000 4.225830 2.453902 2.478170 2.817624 2.450719 1.411988 1.420373 0.000000 2.790349 5.794344 1.515332 2.556229 3.865874 2.568008 4.394009 3.875818 0.000000 1.472246 5.165050 3.745238 2.472829 2.881875 4.888302 4.306086 5.134183 4.260436 0.000000 2.409666 6.692112 4.786389 3.738708 4.381023 6.080820 5.800086 6.522097 4.869954 1.527096 0.000000 2.760969 2.670947 3.475530 2.188613 1.095011 3.904717 2.177662 3.439491 4.744126 2.556662 4.072891 0.000000 4.546378 4.617373 2.160326 3.411734 3.906773 1.097069 3.437716 2.167346 2.766395 5.856701 6.946709 5.001762 0.000000 5.321721 2.700511 3.463584 3.913953 3.448283 2.180775 2.186173 1.096391 4.748237 6.209639 7.613279 4.349704 2.495642 0.000000 2.764679 6.278004 2.178435 2.875853 4.217902 3.304824 4.903325 4.527055 1.106095 4.142867 4.550860 4.978300 3.544901 5.428507 0.000000 2.772280 6.278351 2.178609 2.879824 4.220654 3.301659 4.903566 4.524819 1.106169 4.151679 4.561518 4.982196 3.539526 5.425258 1.769787 0.000000 3.881407 6.282135 2.168105 3.469960 4.649947 2.671726 4.903790 4.082217 1.104068 5.353520 5.963851 5.618903 2.408201 4.760391 1.792414 1.792183 0.000000 2.120002 4.878089 4.082150 2.758333 2.824077 5.074947 4.179432 5.138318 4.768540 1.110185 2.188781 2.312541 6.083479 6.168696 4.537932 4.884211 5.823827 0.000000 2.120204 4.880463 4.084418 2.760292 2.826072 5.077574 4.181936 5.141070 4.770318 1.110248 2.188164 2.313342 6.086176 6.171698 4.876908 4.546526 5.827390 1.801397 0.000000 3.382812 7.155007 5.771001 4.608833 5.012164 7.006363 6.431543 7.306550 5.956057 2.172433 1.105413 4.484197 7.923730 8.380293 5.635853 5.645731 7.054262 2.535833 2.533253 0.000000 2.660629 7.152693 4.878199 4.005203 4.803211 6.212771 6.182231 6.779853 4.760728 2.175900 1.103442 4.620646 7.000347 7.868057 4.563258 4.213817 5.815253 3.105329 2.534113 1.793150 0.000000 2.663342 7.152451 4.879860 4.006620 4.803820 6.214001 6.182532 6.780509 4.763131 2.176395 1.103426 4.621051 7.001691 7.868445 4.206150 4.577633 5.815966 2.533944 3.105277 1.793283 1.788398 0.000000 5.830190 1.015020 4.876725 4.557587 3.370272 4.069589 2.106223 2.668073 6.376505 6.155833 7.681599 3.683126 4.778752 2.482898 6.917068 6.916379 6.721836 5.871301 5.873937 8.165941 8.117440 8.117075 0.000000 5.067476 1.014967 4.878564 4.068161 2.664193 4.556846 2.111643 3.376807 6.371890 5.005594 6.511608 2.452936 5.509604 3.712457 6.775854 6.778119 6.978815 4.622453 4.625517 6.824886 7.043304 7.042061 1.743373 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:11,9,10,6,8,5,3,7,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s2s5;s6s7;s3;s1;s10;s5;s6;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5904468 0.7539782 0.5165405 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= 4278 NPrTT= 21591 LenC2= 4070 LenP2D= 14120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.863382313546 -479.940769712712 -0.077387399166 -480.084121303445 -0.143351590733 -480.087539318150 -0.003418014705 -480.095479929120 -0.007940610970 -480.095862283777 -0.000382354657 -480.095865800911 -0.000003517134 -480.095868529684 -0.000002728774 -480.095846516488 0.000022013196 -480.095846560461 -0.000000043973 -480.095846629912 -0.000000069451 -480.095846683007 -0.000000053095 -480.095846689552 -0.000000006545 -480.095846689691 -0.000000000139 -480.095846689731 -0.000000000040 -480.095846689731 0.000000000001 -480.095846690 16 4.776230828799e+02 -2.304057149993e+03 7.533881844986e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 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= 5.19D-15 1.33D-09 XBig12= 2.67D+02 1.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 8.68D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.69D-01 7.57D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 6.64D-05 9.18D-04. 41 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 7.22D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 7.96D-13 1.00D-07. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 3.47D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.680 -6.389 126.779 -0.018 0.001 59.814 254.929 -20.688 237.980 -0.050 -0.009 91.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.300S 2018-04-17T16:51:57.000+02:00 -18.77661 -13.99768 -9.94901 -9.94593 -9.93945 -9.88887 -9.88760 -9.88725 -9.88704 -9.88060 -9.87114 -0.95175 -0.82882 -0.75025 -0.69458 -0.67218 -0.64812 -0.59609 -0.57261 -0.52752 -0.51929 -0.47697 -0.46612 -0.42221 -0.41699 -0.40614 -0.39338 -0.36666 -0.35645 -0.34351 -0.34189 -0.32864 -0.32455 -0.31675 -0.30802 -0.29112 -0.27724 -0.26870 -0.23435 -0.18667 -0.15304 -0.01265 0.00257 0.05932 0.06772 0.09119 0.09803 0.11194 0.12254 0.12392 0.13214 0.15043 0.16355 0.16576 0.16744 0.17963 0.18329 0.18791 0.19066 0.20083 0.20975 0.22653 0.25095 0.25640 0.25974 0.26172 0.27348 0.29165 0.29595 0.30573 0.31249 0.31860 0.33220 0.35448 0.36487 0.37349 0.38908 0.39442 0.39723 0.40703 0.41431 0.42961 0.43131 0.44020 0.46218 0.47140 0.47880 0.52393 0.53163 0.54056 0.54574 0.59973 0.63657 0.65753 0.67371 0.70514 0.73134 0.76737 0.81312 0.82654 0.85252 0.88109 0.90989 0.91935 0.94496 0.96101 0.96943 1.01391 1.05795 1.07325 1.07735 1.08502 1.09526 1.09598 1.11056 1.15559 1.17252 1.20184 1.21595 1.29005 1.32303 1.36420 1.41700 1.46339 1.81341 22.30062 22.50729 22.55742 22.60315 22.63202 22.65554 22.69698 22.71952 22.80642 31.50304 41.57971 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.272981 -0.708248 0.321038 0.236503 -0.576285 -0.367417 0.529153 -0.456128 -0.793104 -0.236701 -0.687256 0.231171 0.223688 0.212595 0.231738 0.231624 0.208409 0.202895 0.202815 0.203809 0.230820 0.230739 0.302425 0.298698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.272981 -0.107124 0.321038 0.236503 -0.345114 -0.143730 0.529153 -0.243533 -0.121333 0.169009 -0.021889 0.00000 1.49568081e-01 -1.16344761e+00 -2.95091658e-03 1.45680398e+02 -6.38859165e+00 1.26778919e+02 -1.77493698e-02 5.08429231e-04 5.98144083e+01 -10.0552 -4.1827 -3.0724 -0.0011 -0.0009 -0.0009 62.3742 99.2169 110.9105 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 62.3551 99.2134 110.9081 129.1083 134.5685 225.8511 241.6606 262.5287 299.3788 309.9382 319.4015 349.1279 362.0331 452.4129 459.8772 503.6966 579.8927 623.7989 709.9427 720.0596 763.7918 791.5260 820.3606 839.7593 871.2018 923.2162 952.9693 997.1031 1036.5927 1044.7869 1046.0339 1114.2014 1124.6064 1136.2067 1168.0435 1218.4019 1258.7172 1280.8909 1321.2094 1363.5228 1388.0202 1398.0838 1398.7594 1435.4166 1456.4836 1459.9312 1476.7061 1479.9578 1490.1666 1518.8447 1592.3015 1632.2232 1641.6231 2947.5696 2974.5243 2995.4869 3003.5803 3050.1296 3080.6795 3092.5093 3104.3658 3114.1434 3137.9833 3143.3958 3572.8997 3713.9092 2.9562 1.1958 1.4517 3.2302 3.1107 2.5616 1.5641 2.9528 1.1971 3.0342 3.7928 1.0688 3.4437 2.6266 5.3640 3.1055 6.0962 3.6901 2.1298 5.4355 4.3979 1.3407 1.5033 1.4390 3.1177 1.3438 2.1233 1.7723 2.7140 1.4617 1.4877 2.1749 2.1216 1.4354 1.7952 2.0702 1.1457 1.4941 2.8801 1.5297 3.0317 1.4394 1.2545 2.9815 1.0461 1.0404 1.0794 1.1321 1.1113 3.4261 6.4004 2.6082 1.5931 1.0551 1.0362 1.0361 1.1072 1.0972 1.0999 1.0988 1.1012 1.0869 1.0942 1.0924 1.0447 1.1040 0.0068 0.0069 0.0105 0.0317 0.0332 0.0770 0.0538 0.1199 0.0632 0.1717 0.2280 0.0768 0.2659 0.3168 0.6684 0.4642 1.2078 0.8460 0.6325 1.6604 1.5116 0.4949 0.5961 0.5979 1.3942 0.6748 1.1361 1.0382 1.7182 0.9401 0.9591 1.5908 1.5809 1.0918 1.4431 1.8107 1.0695 1.4442 2.9621 1.6756 3.4414 1.6577 1.4461 3.6194 1.3074 1.3065 1.3869 1.4610 1.4540 4.6567 9.5610 4.0941 2.5295 5.4011 5.4015 5.4776 5.8849 6.0139 6.1501 6.1916 6.2527 6.2104 6.3484 6.3594 7.8574 8.9716 1.0017 0.0114 2.9440 0.4999 6.5963 2.5961 0.0011 0.8047 243.0862 0.4425 26.8432 42.8832 6.8220 3.3110 0.6804 0.2447 5.5789 10.5480 3.3528 0.8142 3.6026 11.3028 62.6659 21.1789 7.0147 0.0270 11.8717 25.8951 44.7721 1.6359 4.6920 7.6972 181.8178 4.3335 64.1856 36.7474 0.1214 9.1590 79.7745 11.8706 12.5390 13.6651 15.7408 18.7343 8.9600 14.6261 29.0133 1.9012 21.0845 112.8836 62.0647 40.4578 309.8958 42.9668 48.6118 27.4955 40.0176 24.8203 25.5304 29.4159 36.0796 18.1764 39.9548 7.0087 56.4415 17.6986 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 -0.26 -0.22 -0.14 0.20 0.22 0.14 0.20 0.00 0.00 -0.25 0.15 0.05 0.03 -0.15 -0.05 0.03 0.00 0.00 -0.37 -0.16 -0.03 -0.26 0.16 0.03 -0.26 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.36 0.24 -0.29 -0.37 -0.25 -0.28 0.00 0.00 0.48 0.07 -0.10 0.18 -0.07 0.10 0.18 0.00 0.00 0.03 -0.07 0.13 -0.18 0.07 -0.13 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 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