Gaussian 09 GINC-KIMIK2023 CBGUSER 000222926 EM64L-G09RevD.01 4-Dec-2017 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 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12465.inp" -scrdir="/scratch/" chk=000222926.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 000222926 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 13 13 13 5 8 6 13 8 11 12 6 14 15 16 17 8 9 10 11 18 12 19 20 21 22 23 24 1.4588 1.3775 1.4481 1.4388 1.2091 1.3578 1.3573 1.5282 1.1029 1.11 1.1034 1.1049 1.4901 1.4013 1.3994 1.405 1.0921 1.4059 1.0921 1.0973 1.0973 1.0938 1.0977 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 1 1 1 6 6 14 2 2 2 5 5 16 8 8 9 1 1 3 7 7 11 7 7 12 4 4 9 4 4 10 2 2 2 22 22 23 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 12 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 3 7 7 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 117.4808 113.4346 118.2659 109.5416 109.3086 101.7559 113.1497 111.5647 110.8986 102.7943 109.8888 109.4876 112.8196 111.748 109.8662 118.3576 121.8151 119.8273 121.7923 110.1764 128.0314 118.2027 120.5634 121.2339 118.1839 120.6161 121.2 122.7409 116.097 121.1621 122.7793 116.0905 121.1302 110.6673 102.4066 110.7247 110.6859 111.3464 110.6853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 13 13 13 6 6 6 12 12 11 11 1 1 1 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 8 8 6 6 6 13 13 13 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 14 15 3 7 5 16 17 22 23 24 9 20 10 21 2 16 17 2 16 17 2 16 17 1 3 1 3 11 18 11 18 12 19 12 19 4 20 4 20 4 21 4 21 -80.0554 44.443 161.7648 0.8505 -179.1233 -176.7616 -56.4246 64.33 -62.0664 179.9286 61.8984 0.0301 -179.9703 -0.0176 179.9673 -133.7569 107.9468 -16.4406 104.0111 -14.2852 -138.6726 -21.8719 -140.1682 95.4444 177.3837 -2.588 -2.6739 177.3544 179.9403 -0.0487 -0.0032 -179.9923 -179.9269 0.1457 0.0147 -179.9128 -0.02 179.9805 179.969 -0.0305 -0.0044 -179.9886 179.9226 -0.0615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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= 5050 NPrTT= 25957 LenC2= 4547 LenP2D= 15415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.55D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00413 0.00710 0.00908 0.01169 0.01708 0.02043 0.02044 0.02063 0.02065 0.02079 0.02098 0.02126 0.02210 0.04678 0.05394 0.05544 0.05675 0.05986 0.10006 0.10520 0.10802 0.11241 0.13021 0.13687 0.15906 0.15985 0.16000 0.16001 0.16006 0.16091 0.16605 0.20262 0.22001 0.22725 0.22931 0.23427 0.24400 0.24961 0.25285 0.27537 0.29904 0.30258 0.32754 0.33162 0.33248 0.33391 0.33722 0.33967 0.33983 0.34007 0.34374 0.34432 0.34576 0.34621 0.37046 0.39227 0.41097 0.42774 0.43634 0.45364 0.45661 0.50843 0.51497 0.52736 0.88995 RFO step: Lambda=-2.82225096D-08. 1 2 3 0.00083521 0.00000139 0.00000000 0.00000071 0.00000015 0.00000015 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 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 2.81478 2.63954 2.76482 2.76344 2.37070 2.58546 2.58447 2.89778 2.08356 2.07904 2.09839 2.10178 2.82718 2.67757 2.67752 2.66764 2.06747 2.66970 2.06464 2.06994 2.07021 2.09909 2.08051 2.09846 2.03368 1.96006 2.04388 1.92364 1.91407 1.82871 1.93321 1.92792 1.93372 1.83379 1.93734 1.93443 1.93145 1.92376 1.90265 2.06954 2.14194 2.07171 2.15564 1.94879 2.17874 2.07059 2.09166 2.12094 2.06728 2.10206 2.11384 2.15508 2.01967 2.10843 2.15784 2.01877 2.10658 1.94477 1.85355 1.94442 1.91009 1.90030 1.91000 -1.49420 0.63855 2.71478 0.01717 -3.11901 -3.09986 -1.01145 1.10560 -1.06730 3.13719 1.05881 0.00059 -3.14074 -0.00060 3.14062 -2.96649 1.22436 -0.88164 1.19528 -0.89705 -3.00305 -0.95395 -3.04629 1.13090 3.13999 0.00390 -0.00123 -3.13732 -3.14132 -0.00084 -0.00009 3.14039 3.14130 0.00215 0.00008 -3.13907 -0.00025 3.14106 -3.14072 0.00059 0.00028 -3.14093 3.13941 -0.00179 0.00006 -0.00005 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00003 -0.00004 0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00010 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00010 0.00014 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00007 -0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00008 0.00001 0.00003 0.00003 0.00002 -0.00010 0.00005 0.00001 0.00008 -0.00002 -0.00089 -0.00085 -0.00084 0.00029 0.00031 0.00033 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00009 0.00003 -0.00002 0.00005 -0.00008 -0.00013 -0.00006 0.00023 0.00014 0.00024 0.00015 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00012 -0.00009 -0.00006 0.00004 -0.00004 -0.00001 -0.00002 -0.00009 -0.00002 0.00005 0.00000 -0.00001 0.00012 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00010 0.00010 0.00000 -0.00008 -0.00008 0.00007 -0.00006 0.00012 0.00003 -0.00008 -0.00004 0.00002 0.00004 -0.00006 0.00011 0.00000 0.00004 -0.00004 -0.00004 0.00007 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00008 0.00001 -0.00003 -0.00001 -0.00005 0.00002 -0.00016 -0.00012 -0.00011 -0.00021 -0.00128 -0.00131 -0.00118 0.00026 0.00026 0.00026 0.00001 -0.00006 -0.00001 0.00000 -0.00135 -0.00127 -0.00140 -0.00116 -0.00108 -0.00121 -0.00124 -0.00116 -0.00129 0.00040 0.00029 0.00045 0.00035 0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00011 0.00002 -0.00005 0.00000 0.00008 0.00003 0.00011 -0.00001 -0.00002 0.00006 0.00006 0.00022 -0.00009 -0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00010 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00009 0.00012 0.00000 -0.00012 -0.00010 -0.00002 0.00009 0.00008 0.00006 -0.00005 -0.00002 0.00006 0.00004 -0.00012 0.00009 0.00003 0.00001 -0.00004 -0.00003 0.00006 -0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00008 -0.00011 -0.00011 -0.00003 -0.00023 -0.00217 -0.00216 -0.00202 0.00056 0.00057 0.00058 0.00002 -0.00005 -0.00002 -0.00001 -0.00128 -0.00124 -0.00130 -0.00113 -0.00110 -0.00116 -0.00133 -0.00129 -0.00135 0.00063 0.00043 0.00069 0.00049 0.00005 0.00002 -0.00001 -0.00004 -0.00006 -0.00011 0.00001 -0.00004 0.00000 0.00007 0.00003 0.00010 0.00001 0.00000 0.00006 0.00005 2.81500 2.63945 2.76473 2.76344 2.37071 2.58546 2.58447 2.89768 2.08354 2.07906 2.09838 2.10179 2.82720 2.67757 2.67754 2.66763 2.06747 2.66970 2.06463 2.06994 2.07021 2.09906 2.08051 2.09843 2.03378 1.96018 2.04388 1.92352 1.91397 1.82869 1.93330 1.92800 1.93378 1.83375 1.93732 1.93448 1.93149 1.92363 1.90274 2.06957 2.14195 2.07166 2.15561 1.94885 2.17871 2.07062 2.09162 2.12095 2.06731 2.10203 2.11384 2.15507 2.01964 2.10848 2.15782 2.01874 2.10662 1.94474 1.85355 1.94444 1.91009 1.90033 1.90998 -1.49428 0.63843 2.71467 0.01713 -3.11924 -3.10203 -1.01361 1.10358 -1.06674 3.13776 1.05939 0.00060 -3.14079 -0.00062 3.14062 -2.96777 1.22311 -0.88294 1.19415 -0.89815 -3.00420 -0.95528 -3.04758 1.12955 3.14061 0.00432 -0.00054 -3.13683 -3.14128 -0.00082 -0.00010 3.14035 3.14124 0.00204 0.00009 -3.13911 -0.00025 3.14113 -3.14069 0.00069 0.00029 -3.14093 3.13947 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.003754 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.329280e-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 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 13 13 13 5 8 6 13 8 11 12 6 14 15 16 17 8 9 10 11 18 12 19 20 21 22 23 24 1.4895 1.3968 1.4631 1.4623 1.2545 1.3682 1.3676 1.5334 1.1026 1.1002 1.1104 1.1122 1.4961 1.4169 1.4169 1.4117 1.0941 1.4127 1.0926 1.0954 1.0955 1.1108 1.101 1.1105 -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 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 5 6 11 1 1 1 6 6 14 2 2 2 5 5 16 8 8 9 1 1 3 7 7 11 7 7 12 4 4 9 4 4 10 2 2 2 22 22 23 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 12 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 3 7 7 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 116.5214 112.303 117.1057 110.2163 109.6679 104.7774 110.7649 110.4617 110.7943 105.0687 111.0014 110.8345 110.6639 110.2231 109.0141 118.5761 122.7238 118.7 123.5088 111.6575 124.8329 118.6358 119.8431 121.521 118.4467 120.4389 121.1142 123.4768 115.7188 120.8044 123.6348 115.667 120.6982 111.4273 106.2006 111.4068 109.4403 108.8793 109.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 13 13 13 6 6 6 12 12 11 11 1 1 1 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 5 5 5 8 8 6 6 6 13 13 13 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 14 15 3 7 5 16 17 22 23 24 9 20 10 21 2 16 17 2 16 17 2 16 17 1 3 1 3 11 18 11 18 12 19 12 19 4 20 4 20 4 21 4 -85.6114 36.586 155.5453 0.9835 -178.7062 -177.6089 -57.9516 63.3464 -61.1519 179.7477 60.6651 0.0336 -179.951 -0.0344 179.9444 -169.9676 70.1505 -50.5142 68.4848 -51.3971 -172.0618 -54.6575 -174.5393 64.7959 179.908 0.2232 -0.0705 -179.7553 -179.9847 -0.048 -0.0053 179.9314 179.9831 0.123 0.0046 -179.8555 -0.0145 179.9693 -179.95 0.0338 0.016 -179.9619 179.8751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.468494 0.000000 2.261497 4.543443 0.000000 4.962349 8.209997 5.110920 0.000000 1.458783 2.326526 2.700916 6.407683 0.000000 2.440278 1.448119 3.157863 7.049528 1.528235 0.000000 2.352422 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2.431128 3.828301 2.770266 1.412743 2.333979 0.000000 4.896117 1.462348 5.423877 9.542918 3.723788 2.429605 6.885485 5.580259 7.868797 7.413036 9.126815 8.754156 0.000000 2.130685 2.702241 2.472911 6.840181 1.102573 2.183102 4.028278 2.593825 5.011839 4.768896 6.332837 6.150616 4.049154 0.000000 2.065193 2.579982 3.775646 7.014725 1.100179 2.177463 4.430421 3.293116 5.713351 4.638829 6.852688 6.025752 3.981747 1.813103 0.000000 2.828544 2.130291 2.853164 7.054247 2.187744 1.110422 4.363426 3.069562 5.217335 5.133162 6.505314 6.440906 2.693280 2.484042 3.099956 0.000000 2.665595 2.129590 3.938122 7.034676 2.183475 1.112215 4.570587 3.547350 5.727120 4.836186 6.831323 6.136492 2.734011 3.100635 2.556757 1.809642 0.000000 4.068320 6.921150 2.585575 3.434987 5.092033 5.633773 2.178856 2.701706 1.094057 3.432616 2.191943 3.864171 7.788208 4.953351 5.971940 5.101391 5.945035 0.000000 2.443894 5.896458 4.049118 3.432371 3.840664 4.626442 2.183982 2.797148 3.435155 1.092561 3.866086 2.187404 6.957060 4.517106 3.991719 4.958080 4.320745 4.346468 0.000000 5.819978 9.101376 4.997883 2.091025 7.127689 7.713639 3.435540 4.687059 2.185479 3.868618 1.095367 3.308056 9.961338 7.181088 7.843404 7.297336 7.770382 2.544599 4.960493 0.000000 4.862956 8.372538 5.851359 2.090098 6.323047 7.033817 3.434060 4.734687 3.865161 2.185453 3.307906 1.095509 9.344649 6.892577 6.517662 7.195022 6.653704 4.958810 2.536604 4.174312 0.000000 5.086144 2.135214 5.892730 9.522742 4.113998 2.724635 7.025294 5.863977 8.062258 7.387661 9.227932 8.670657 1.110789 4.677564 4.284522 3.082187 2.557847 8.095164 6.863301 10.094766 9.169325 0.000000 5.742981 2.061297 6.275968 10.535547 4.439182 3.349143 7.833755 6.479916 8.832904 8.354415 10.116033 9.719420 1.100958 4.641932 4.530861 3.682312 3.711130 8.724653 7.851187 10.953715 10.292086 1.805549 0.000000 5.144086 2.134707 5.207431 9.515154 4.084102 2.720361 6.868097 5.562247 7.687460 7.559842 8.968768 8.864552 1.110459 4.255059 4.591105 2.508526 3.141464 7.478626 7.254141 9.716696 9.544743 1.806993 1.805218 0.000000 2.4523782 0.2935629 0.2778914 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= 147 147 147 147 147 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 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= 5050 NPrTT= 25957 LenC2= 4517 LenP2D= 15254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.55D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.961257311163 -629.020844791503 -0.059587480340 -629.065442651396 -0.044597859892 -628.767673781095 0.297768870300 -629.124817937862 -0.357144156767 -629.151257447259 -0.026439509397 -629.152358806444 -0.001101359185 -629.152391936419 -0.000033129975 -629.152396737652 -0.000004801233 -629.152399131679 -0.000002394027 -629.152366736585 0.000032395094 -629.152366773284 -0.000000036699 -629.152366795941 -0.000000022657 -629.152366826169 -0.000000030228 -629.152366828710 -0.000000002541 -629.152366828791 -0.000000000081 -629.152366828790 0.000000000001 -629.152366828792 -0.000000000002 -629.152366829 18 6.268420053927e+02 -2.970910877790e+03 9.646646312522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.60177319e-01 2.07176812e-01 -2.31016103e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010743522 0.013545215 0.011488744 -0.000227270 -0.000510186 0.010811727 -0.015414065 -0.058097020 -0.037317395 0.012445342 0.004537604 -0.000693883 0.002378013 0.000184618 0.006362274 -0.008099917 -0.001265493 0.008128191 -0.009223974 -0.008503070 -0.002954518 0.016902935 0.045871727 0.027801308 0.005422469 -0.006352635 -0.006049745 -0.000366629 0.011027000 0.007512899 0.003612339 -0.003673930 -0.003493941 -0.000006148 0.004542340 0.002967183 -0.005264423 0.002216782 0.012929886 -0.001855577 -0.000321014 -0.000536024 -0.005822241 -0.003645430 -0.007976481 0.002716488 -0.003496056 -0.003513157 0.005666733 0.000583822 -0.002083075 -0.001064342 -0.001092889 -0.000469202 0.000048852 -0.000317193 -0.000142512 -0.000816713 0.000586655 0.000648835 -0.000312479 -0.000981857 -0.000595130 0.000510564 0.007184006 -0.008732887 -0.006718322 0.003057122 -0.005529247 -0.005255156 -0.005080118 -0.008563852 0.058097020 0.011971770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.162989292892 -629.163000434150 -0.000011141258 -629.163000349754 0.000000084396 -629.163000479462 -0.000000129708 -629.163000483091 -0.000000003629 -629.163000485660 -0.000000002569 -629.163000485796 -0.000000000136 -629.163000485803 -0.000000000007 -629.163000485807 -0.000000000004 -629.163000486 9 6.262508674438e+02 -2.947863726106e+03 9.534892879571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822317 -18.775796 -18.773115 -14.014774 -10.046085 -9.964280 -9.955064 -9.953507 -9.950619 -9.950426 -9.943603 -9.934240 -9.933378 -1.022878 -0.947445 -0.940675 -0.878455 -0.763732 -0.711591 -0.706242 -0.641588 -0.604026 -0.587028 -0.569205 -0.524811 -0.496049 -0.455112 -0.446527 -0.441139 -0.433305 -0.422253 -0.410502 -0.406244 -0.398402 -0.396121 -0.381611 -0.366807 -0.353256 -0.342730 -0.335558 -0.309400 -0.279995 -0.273299 -0.270158 -0.255253 -0.246184 -0.214867 -0.214114 -0.110992 -0.064028 -0.019377 0.012031 0.075809 0.081603 0.081797 0.097169 0.102490 0.115355 0.131601 0.139671 0.141254 0.145509 0.146954 0.152436 0.163542 0.169008 0.172970 0.190650 0.203085 0.207637 0.227081 0.230913 0.233797 0.242175 0.249772 0.270496 0.274640 0.287346 0.289112 0.295886 0.307898 0.311469 0.319239 0.331074 0.333270 0.341290 0.357738 0.371076 0.375861 0.378702 0.398231 0.404095 0.424553 0.428717 0.439599 0.457719 0.468754 0.476168 0.514299 0.528800 0.581439 0.605998 0.617034 0.634953 0.646816 0.663540 0.698578 0.732266 0.738951 0.776758 0.795877 0.812881 0.833900 0.846310 0.859556 0.890553 0.903026 0.924811 0.931595 0.949320 0.964350 0.998742 1.002729 1.025441 1.050499 1.054197 1.100046 1.127954 1.151750 1.160937 1.197362 1.198255 1.262916 1.297588 1.339013 1.477875 1.650882 1.693609 1.754582 22.268623 22.467013 22.484666 22.496811 22.515263 22.582351 22.596637 22.652898 22.703169 31.492034 41.500256 41.507435 41.539853 29.115708 29.116984 29.118633 22.046740 15.956218 15.958073 15.958899 15.953970 15.955535 15.955666 15.958975 15.953806 15.953886 2.483643 2.718237 2.586954 1.828020 1.732069 1.653061 1.687818 1.724006 1.709599 1.604421 1.621352 1.487404 1.417380 1.549946 1.402462 1.440872 1.396219 1.522594 1.801880 1.606772 1.223904 1.428196 1.341974 1.224858 1.461539 1.534753 1.416271 1.914463 2.166463 1.495172 2.197493 1.231477 2.449010 1.890605 2.171451 1.886262 1.439254 2.127137 2.094292 1.802703 1.913339 1.359598 1.277856 1.727507 1.413193 1.722037 1.401099 1.338599 1.468049 1.247087 1.540514 1.244073 1.089266 2.113414 1.184702 1.445246 1.359108 1.465727 1.795886 1.056050 1.760608 1.483932 0.830879 1.666857 1.587822 1.712638 1.798841 1.998253 1.352489 1.927132 1.632117 1.608068 1.292205 1.828167 1.762374 1.506088 2.110247 2.390572 2.167223 2.704003 1.667910 2.486364 2.217354 2.108328 1.778681 2.112706 2.740437 2.823901 2.771841 2.066781 2.187782 2.206077 2.088299 2.716910 2.557195 2.552156 2.610287 2.640685 2.768102 2.781043 2.641059 2.877116 2.696514 2.844759 2.806279 2.777835 2.890688 2.727405 2.806252 2.879197 2.990441 2.706894 2.577854 2.576582 2.814549 2.672756 2.669690 2.761022 3.017052 2.978848 2.997698 2.870301 3.562200 5.142670 5.148222 5.209434 57.411186 57.399814 57.404384 57.406207 57.397114 57.381166 57.395943 57.397335 57.383491 80.069988 105.848684 105.847459 105.840283 6.262508674438D+02 PT1292.200S Mon Dec 4 03:31:51 2017 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 O O N C C C C C C C C C H H H H H H H H H H H -0.277022 -0.280830 -0.211813 0.009129 -0.303804 -0.254539 0.250225 0.194793 -0.288277 -0.280951 -0.328453 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13239 0.85929 0.94881 0.90353 1.01889 1.20120 1.19674 0.22833 0.39679 0.39462 1.13239 0.85940 0.94564 0.90645 0.94135 1.32085 1.14704 0.17044 0.46410 0.38909 1.13254 0.85914 0.97622 0.86032 1.26504 1.04648 1.06183 0.40710 0.27546 0.35789 1.15983 0.83028 0.89791 0.74377 1.14893 0.90534 0.84705 0.28139 0.04492 0.14031 1.17443 0.81409 0.75192 0.62466 0.66457 0.97642 0.93978 0.03724 0.17182 0.14554 1.17442 0.81422 0.74810 0.60103 0.71988 0.95099 0.91666 0.00467 0.18989 0.13631 1.17438 0.81393 0.75929 0.44302 0.88397 0.88215 0.83517 -0.06231 -0.05823 0.07675 1.17461 0.81386 0.80569 0.23111 0.89316 0.80131 0.75623 0.07295 0.11108 0.13322 1.17439 0.81401 0.75617 0.55631 0.91171 0.88865 0.80983 -0.00312 0.19108 0.18044 1.17439 0.81399 0.75559 0.56224 0.92800 0.86724 0.81530 0.04904 0.11650 0.19961 1.17444 0.81419 0.76956 0.49639 0.92962 0.83858 0.81110 0.16405 0.13862 0.18645 1.17444 0.81418 0.76912 0.49590 0.89532 0.88131 0.80266 0.14254 0.16607 0.18207 1.17437 0.81436 0.74888 0.66138 0.85298 0.93353 0.84187 0.14879 0.18194 0.13757 0.50868 0.24368 0.51278 0.24354 0.51279 0.26045 0.51246 0.28696 0.50806 0.22293 0.50947 0.22087 0.51533 0.23681 0.51541 0.23862 0.51234 0.28324 0.51360 0.24915 0.51220 0.27987 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 O O N C C C C C C C C C H H H H H H H H H H H -0.280597 -0.276755 -0.242026 0.000268 -0.300473 -0.256185 0.251898 0.206775 -0.279487 -0.281911 -0.323010 -0.323593 -0.495669 0.247638 0.243687 0.226761 0.200574 0.269012 0.269653 0.247859 0.245979 0.204420 0.237251 0.207929 0.00000 -8.71550187e-01 5.96938805e-01 -1.83602242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2153 1.5173 -0.4667 2.7253 -79.7574 -75.9892 -73.9453 -8.0638 5.2023 1.4803 -3.1934 0.5748 2.6186 -8.0638 5.2023 1.4803 -88.1304 -0.2011 3.3812 18.5505 -5.8865 -35.6424 10.4440 -5.1444 6.2510 18.7104 -4441.8453 -398.8964 -290.9552 -168.2800 197.4229 28.0816 -46.2154 20.7464 -45.6690 -764.3922 -751.3152 -107.7798 16.7501 16.0938 5.2999 0 -629.1630005 4.157E-9 1.948E-5 -2.3742162,0.4273208,1.9468954,-5.9952693,3.8677653,1.1005501 C01 [X(C9H11N1O3)] -0.8715502 0.5969388 -0.1836022 @ 0.000074687 -0.000048724 -0.000041068 0.000021190 -0.000016879 -0.000019055 0.000022890 0.000036400 0.000018907 -0.000016710 -0.000002237 0.000000049 -0.000077352 0.000015526 -0.000008842 0.000013637 -0.000000575 0.000003980 0.000022065 0.000001502 -0.000017443 -0.000065097 -0.000006746 0.000025547 -0.000007590 0.000012809 0.000003367 0.000000524 -0.000003212 0.000005109 0.000011489 -0.000001576 0.000002099 0.000013654 0.000001410 -0.000002594 -0.000006848 0.000013732 -0.000009127 0.000007060 0.000002434 0.000004397 0.000001451 0.000007289 0.000003937 -0.000005572 -0.000005432 0.000011230 -0.000000984 -0.000002232 0.000010652 -0.000000344 -0.000001432 0.000000865 0.000000864 -0.000000937 -0.000005452 0.000001615 0.000003959 -0.000002080 0.000003387 -0.000000513 -0.000001620 -0.000002329 -0.000010369 0.000004955 -0.000005065 0.000002449 -0.000001526 -0.000006621 0.000003353 0.000013715 170.10119999999995 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000222926 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2690.inp" -scrdir="/scratch/" chk=000222926-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 000222926 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000037 0.076184 0.026038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.926647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.9605766288 152 356 152 48 48 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.706267 0.000000 2.336576 4.450285 0.000000 5.055574 8.607642 5.141684 0.000000 1.489518 2.378773 2.769438 6.522719 0.000000 2.479656 1.463077 3.321255 7.195337 1.533437 0.000000 2.394097 5.872880 2.440523 2.847216 3.774692 4.501290 0.000000 1.396783 4.512286 1.254521 4.342625 2.455141 3.216135 1.496081 0.000000 3.700900 6.943375 2.898345 2.448537 4.953693 5.579983 1.416910 2.504758 0.000000 2.779558 6.384597 3.715934 2.450857 4.267827 5.027464 1.416884 2.556888 2.437906 0.000000 4.825937 8.220147 4.307463 1.368165 6.190457 6.820654 2.432599 3.795736 1.411653 2.773855 0.000000 4.191679 7.774575 4.871178 1.367645 5.680324 6.396160 2.431128 3.828301 2.770267 1.412743 2.333979 0.000000 4.896117 1.462348 5.423877 9.542918 3.723787 2.429605 6.885485 5.580259 7.868797 7.413036 9.126815 8.754156 0.000000 2.130685 2.702240 2.472911 6.840181 1.102572 2.183102 4.028278 2.593825 5.011839 4.768895 6.332836 6.150616 4.049154 0.000000 2.065194 2.579981 3.775646 7.014725 1.100178 2.177463 4.430421 3.293116 5.713351 4.638829 6.852688 6.025753 3.981746 1.813102 0.000000 2.828543 2.130291 2.853164 7.054247 2.187743 1.110422 4.363425 3.069562 5.217335 5.133162 6.505314 6.440906 2.693280 2.484041 3.099956 0.000000 2.665594 2.129590 3.938122 7.034676 2.183475 1.112216 4.570586 3.547349 5.727120 4.836186 6.831323 6.136492 2.734012 3.100635 2.556756 1.809642 0.000000 4.068319 6.921149 2.585575 3.434988 5.092033 5.633773 2.178857 2.701705 1.094057 3.432616 2.191944 3.864171 7.788207 4.953351 5.971939 5.101391 5.945034 0.000000 2.443894 5.896457 4.049118 3.432372 3.840664 4.626442 2.183982 2.797148 3.435156 1.092562 3.866087 2.187405 6.957060 4.517106 3.991719 4.958080 4.320745 4.346468 0.000000 5.819978 9.101375 4.997883 2.091026 7.127688 7.713639 3.435540 4.687058 2.185478 3.868618 1.095367 3.308057 9.961338 7.181087 7.843404 7.297336 7.770381 2.544599 4.960494 0.000000 4.862956 8.372537 5.851359 2.090098 6.323047 7.033817 3.434060 4.734687 3.865162 2.185453 3.307906 1.095509 9.344649 6.892577 6.517662 7.195022 6.653704 4.958811 2.536604 4.174312 0.000000 5.086144 2.135214 5.892730 9.522742 4.113998 2.724635 7.025294 5.863978 8.062258 7.387662 9.227932 8.670657 1.110790 4.677564 4.284522 3.082187 2.557848 8.095164 6.863301 10.094766 9.169325 0.000000 5.742981 2.061297 6.275968 10.535547 4.439182 3.349142 7.833754 6.479916 8.832904 8.354414 10.116033 9.719420 1.100957 4.641932 4.530860 3.682311 3.711130 8.724653 7.851186 10.953715 10.292086 1.805548 0.000000 5.144086 2.134707 5.207431 9.515154 4.084102 2.720360 6.868096 5.562247 7.687460 7.559842 8.968767 8.864551 1.110459 4.255059 4.591105 2.508526 3.141464 7.478625 7.254140 9.716696 9.544743 1.806992 1.805217 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,11,12,6,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.2,11.1/rA:24OOO1N2CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s2s5;;s1s3s7;s7;s7;s4s9;s4s10;s2;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4523784 0.2935629 0.2778914 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= 5050 NPrTT= 25957 LenC2= 4517 LenP2D= 15254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.55D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.973973278689 -629.024987299410 -0.051014020720 -629.047231299957 -0.022244000547 -628.837944292306 0.209287007651 -629.146853806587 -0.308909514281 -629.161456733162 -0.014602926575 -629.162874498872 -0.001417765711 -629.162960271750 -0.000085772877 -629.162978234230 -0.000017962481 -629.162982522788 -0.000004288557 -629.162994125099 -0.000011602312 -629.162994087364 0.000000037735 -629.162994224034 -0.000000136669 -629.162994245679 -0.000000021646 -629.162994254340 -0.000000008661 -629.162994254928 -0.000000000588 -629.162994254968 -0.000000000040 -629.162994254969 -0.000000000001 -629.162994255 18 6.262509159997e+02 -2.947863864956e+03 9.534893780722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408931. 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= 11628 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= 6.66D-15 1.33D-09 XBig12= 2.44D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.08D+02 2.72D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 6.78D-01 1.13D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 7.78D-04 5.12D-03. 51 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 1.37D-07 5.72D-05. 9 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.59D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 6.82D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.051 -0.900 111.223 10.588 2.583 65.973 250.718 -7.537 246.334 30.817 7.474 102.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804S Mon Dec 4 03:35:18 2017 -18.82231 -18.77579 -18.77312 -14.01477 -10.04608 -9.96428 -9.95507 -9.95350 -9.95062 -9.95042 -9.94360 -9.93424 -9.93337 -1.02288 -0.94744 -0.94068 -0.87845 -0.76373 -0.71159 -0.70624 -0.64159 -0.60402 -0.58703 -0.56921 -0.52481 -0.49605 -0.45511 -0.44653 -0.44114 -0.43330 -0.42225 -0.41050 -0.40624 -0.39840 -0.39612 -0.38161 -0.36680 -0.35325 -0.34273 -0.33556 -0.30940 -0.28000 -0.27330 -0.27016 -0.25525 -0.24618 -0.21486 -0.21412 -0.11099 -0.06403 -0.01937 0.01203 0.07581 0.08161 0.08179 0.09717 0.10249 0.11535 0.13161 0.13967 0.14126 0.14551 0.14696 0.15244 0.16354 0.16901 0.17298 0.19064 0.20308 0.20764 0.22708 0.23091 0.23377 0.24218 0.24980 0.27050 0.27466 0.28736 0.28911 0.29589 0.30790 0.31148 0.31924 0.33107 0.33325 0.34132 0.35776 0.37111 0.37586 0.37870 0.39824 0.40412 0.42456 0.42872 0.43959 0.45774 0.46875 0.47616 0.51429 0.52881 0.58145 0.60601 0.61702 0.63494 0.64683 0.66353 0.69858 0.73225 0.73894 0.77676 0.79587 0.81289 0.83390 0.84631 0.85956 0.89055 0.90304 0.92481 0.93160 0.94933 0.96435 0.99873 1.00274 1.02545 1.05049 1.05420 1.10004 1.12795 1.15174 1.16092 1.19736 1.19826 1.26291 1.29759 1.33902 1.47788 1.65088 1.69360 1.75459 22.26863 22.46701 22.48467 22.49681 22.51526 22.58235 22.59664 22.65290 22.70317 31.49204 41.50026 41.50743 41.53986 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 O O N C C C C C C C C C H H H H H H H H H H H -0.280604 -0.276733 -0.242020 0.000223 -0.300496 -0.256218 0.251917 0.206797 -0.279437 -0.281960 -0.322948 -0.323553 -0.495681 0.247660 0.243693 0.226767 0.200573 0.268942 0.269638 0.247865 0.245967 0.204427 0.237249 0.207931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.280604 -0.276733 -0.242020 0.000223 0.190857 0.171122 0.251917 0.206797 -0.010494 -0.012322 -0.075083 -0.077586 0.153926 0.00000 -8.77191743e-01 -3.93180453e-01 4.74978209e-01 1.59051140e+02 -8.99689697e-01 1.11222857e+02 1.05884147e+01 2.58250382e+00 6.59729686e+01 -12.9047 -3.1917 -2.3905 -0.0012 -0.0007 -0.0004 31.9707 40.3907 56.9949 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 31.7682 40.3620 56.9266 70.1070 92.3493 147.3866 157.7826 215.3248 221.3388 270.0835 308.9086 367.2160 409.7121 418.8445 462.2171 503.9672 657.5568 659.5844 689.7486 751.9801 763.2121 830.3238 848.9404 888.0060 899.3533 933.1298 958.4285 985.3892 989.4230 1050.5266 1060.6035 1068.9281 1083.2097 1092.5722 1107.2227 1133.5190 1161.5204 1199.6339 1210.7126 1251.0375 1271.1275 1301.8148 1323.6398 1328.7234 1387.8728 1399.8395 1440.1799 1455.9232 1459.5644 1461.5261 1469.9970 1494.3622 1554.5518 1581.7079 1626.8104 2930.5394 2941.3034 2997.2947 3008.3532 3049.7677 3108.6910 3134.2209 3140.1713 3143.1883 3172.8948 3186.8820 3.8884 4.8554 2.4723 4.0924 3.1373 4.7554 4.6952 4.4603 1.2112 4.5576 5.3999 2.4950 3.9243 5.4044 4.8389 6.6678 6.3015 6.9667 4.2991 3.0866 3.7654 1.3041 1.5836 6.3345 1.2519 5.7510 6.5419 1.4085 1.4421 4.0641 2.6120 2.8504 2.1963 3.0988 1.3457 1.5281 1.4999 1.2061 1.3561 3.3902 1.1207 8.1144 1.4523 1.2874 1.3554 1.8924 1.1506 1.1895 1.0517 1.7119 1.0602 1.0763 8.0610 5.6968 10.4314 1.0374 1.0522 1.1059 1.1033 1.0581 1.0977 1.1087 1.0883 1.0918 1.0964 1.0959 0.0023 0.0047 0.0047 0.0119 0.0158 0.0609 0.0689 0.1218 0.0350 0.1959 0.3036 0.1982 0.3881 0.5586 0.6091 0.9978 1.6053 1.7857 1.2051 1.0283 1.2922 0.5298 0.6725 2.9430 0.5966 2.9504 3.5406 0.8058 0.8318 2.6426 1.7311 1.9189 1.5183 2.1795 0.9720 1.1568 1.1922 1.0227 1.1712 3.1262 1.0669 8.1023 1.4991 1.3391 1.5382 2.1848 1.4060 1.4856 1.3200 2.1544 1.3497 1.4161 11.4775 8.3971 16.2654 5.2490 5.3632 5.8534 5.8831 5.7985 6.2504 6.4168 6.3230 6.3555 6.5031 6.5578 0.8694 0.3648 3.2441 4.8546 2.5115 1.5684 1.5810 7.2187 3.3228 4.6219 19.3869 0.0036 5.7702 10.2440 1.4569 8.3430 12.3221 2.1247 39.1704 13.7987 7.4297 0.0752 36.5048 20.0826 0.1050 14.0695 1.1404 0.8201 0.4848 79.1043 70.4728 165.7727 68.0196 7.7170 6.8305 9.2444 5.7218 30.4137 25.1887 262.1346 6.4983 0.9698 7.1336 11.1978 10.8058 28.6010 0.2861 18.6240 14.1949 3.5306 13.2886 5.5460 33.1547 5.7247 133.3480 66.6082 63.0404 50.9950 55.4133 24.0969 30.3372 9.5738 28.4807 4.9169 7.3405 3.0774 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.11 -0.08 0.00 -0.01 0.04 0.07 0.10 -0.12 -0.05 -0.08 0.09 -0.01 0.14 -0.04 0.02 -0.05 0.00 0.00 0.03 -0.03 0.03 0.09 -0.08 0.05 0.00 -0.10 -0.08 0.01 0.09 0.03 -0.05 -0.03 -0.10 -0.05 0.15 0.04 -0.23 0.11 -0.03 0.22 0.09 -0.01 0.21 -0.16 0.02 -0.12 0.12 0.05 -0.14 -0.13 0.11 0.02 -0.19 -0.12 0.03 0.14 0.06 -0.08 -0.07 -0.16 -0.07 0.25 0.08 -0.36 -0.04 0.02 -0.18 0.14 0.02 -0.32 0.27 -0.01 0.04 0.16 -0.05 -0.02 -0.10 0.03 0.04 0.16 0.07 -0.03 -0.16 0.02 0.06 0.08 -0.08 0.01 0.02 0.03 0.01 0.07 0.01 0.03 0.14 0.09 0.00 -0.12 -0.02 0.00 0.15 0.10 -0.01 -0.23 0.00 -0.02 0.03 -0.16 -0.09 -0.18 0.06 0.08 0.11 0.05 0.08 0.03 -0.15 0.00 0.06 -0.12 -0.01 0.01 0.12 0.01 -0.18 -0.06 0.00 0.29 0.15 -0.02 -0.39 -0.03 -0.03 0.09 -0.20 -0.12 -0.21 -0.11 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