Gaussian 09 GINC-KIMIK2031 CBGUSER 000270949 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14581.inp" -scrdir="/scratch/" chk=000270949.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 000270949 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 12 12 12 13 13 13 11 4 11 20 10 11 21 6 7 8 9 12 8 14 9 15 16 17 13 18 19 22 23 24 25 26 27 1.2187 1.4315 1.4277 1.0188 1.4927 1.4029 1.0144 1.4108 1.4059 1.4031 1.4045 1.4945 1.3945 1.0863 1.3932 1.096 1.0889 1.0897 1.5195 1.1166 1.1165 1.0981 1.0976 1.0999 1.101 1.101 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 11 10 10 11 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 3 3 3 13 13 18 1 1 2 5 5 5 22 22 23 10 10 10 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 20 20 11 21 21 6 7 7 9 12 12 8 14 14 9 15 15 6 16 16 7 17 17 13 18 19 18 19 19 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 124.9821 115.4167 119.6012 124.9035 114.2745 120.822 116.9515 122.9961 120.0525 119.0892 120.4668 120.4397 119.6113 120.904 119.4846 119.5214 120.4105 120.068 120.746 119.9237 119.3304 120.9795 119.8624 119.1581 115.0022 107.2851 107.2896 109.6997 109.6996 107.5843 122.7468 124.4715 112.7816 112.1681 112.3083 110.6842 106.8922 107.2032 107.298 111.9786 111.9786 111.1941 105.067 108.1671 108.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 11 11 20 20 4 4 20 20 11 11 11 21 21 21 10 10 21 21 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 14 14 4 4 15 15 3 3 3 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 4 4 11 11 11 11 10 10 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 6 7 6 7 1 3 1 3 13 18 19 13 18 19 1 2 1 2 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 22 23 24 22 23 24 5 16 5 16 5 17 5 17 25 26 27 25 26 27 25 26 27 -179.9483 0.062 0.0612 -179.9285 0.0481 -179.9645 -179.9618 0.0256 0.019 122.3398 -122.3049 179.9772 -57.7021 57.6533 -0.0191 179.9937 -179.9746 0.0382 -179.9584 0.0364 0.0316 -179.9736 179.954 -0.0401 -0.0353 179.9706 -0.1093 179.8624 -179.3543 0.6173 0.1057 -179.8623 179.351 -0.6171 -150.0562 -29.637 90.2605 30.709 151.1282 -88.9743 0.0415 -179.9303 -179.9533 0.0749 -0.034 179.9342 179.9601 -0.0716 -58.8643 58.8574 179.997 -179.8756 -62.1539 58.9857 62.1527 179.8744 -58.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5140 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.21D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00507 0.00801 0.00959 0.01274 0.01302 0.01325 0.01537 0.01651 0.01778 0.01882 0.02013 0.02051 0.02073 0.02089 0.02101 0.02120 0.02131 0.03727 0.05079 0.05528 0.05905 0.07154 0.07225 0.09436 0.13243 0.14633 0.15885 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16012 0.16062 0.16215 0.21652 0.21986 0.22845 0.23218 0.23813 0.24434 0.24993 0.25573 0.28457 0.30231 0.31765 0.31916 0.32939 0.33347 0.33575 0.33698 0.33796 0.33911 0.33935 0.34207 0.34796 0.34916 0.35166 0.36124 0.37412 0.40909 0.41267 0.42660 0.43555 0.44505 0.44982 0.45217 0.45528 0.45608 0.48645 0.52739 0.77188 RFO step: Lambda=-6.98996388D-07. 1 2 3 0.00249378 0.00000496 0.00000000 0.00000239 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.39254 2.68851 2.67380 1.93149 2.80297 2.64148 1.93144 2.68717 2.68464 2.68020 2.67919 2.87109 2.66198 2.07657 2.66620 2.06171 2.07305 2.07377 2.90965 2.09782 2.09782 2.08729 2.08760 2.09358 2.07922 2.07926 2.09122 2.23366 1.99580 2.05373 2.24319 1.98898 2.05101 2.04648 2.16200 2.07470 2.04815 2.11590 2.11897 2.10616 2.09055 2.08647 2.08460 2.08075 2.11784 2.11601 2.08711 2.08006 2.13674 2.07905 2.06739 2.03815 1.88223 1.88238 1.89459 1.89469 1.86468 2.14909 2.18084 1.95325 1.94537 1.94678 1.94262 1.88336 1.87038 1.87162 1.95341 1.95337 1.87844 1.87462 1.90160 1.90154 -3.14158 0.00346 -0.00091 -3.13905 0.00138 3.14016 -3.13926 -0.00048 0.00151 2.13900 -2.13622 -3.14021 -1.00273 1.00524 -0.00041 -3.13913 3.14132 0.00260 -3.14015 -0.00330 -0.00183 3.13502 3.13971 0.00205 0.00162 -3.13604 0.00600 -3.13415 -3.11628 0.02676 -0.00627 3.13433 3.11597 -0.02662 -2.61959 -0.51313 1.57649 0.54211 2.64856 -1.54500 -0.00209 3.13807 -3.13896 0.00120 0.00253 -3.13808 3.14010 -0.00051 -1.05320 1.05228 3.14109 3.09894 -1.07877 1.01004 1.07813 -3.09957 -1.01077 -0.00022 0.00002 -0.00009 0.00002 0.00012 0.00006 0.00000 0.00001 -0.00004 0.00002 0.00008 0.00001 0.00009 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 -0.00003 -0.00021 0.00007 0.00014 0.00002 -0.00003 0.00001 0.00006 -0.00014 0.00008 0.00004 0.00000 -0.00003 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00004 0.00006 -0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00012 -0.00014 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00008 0.00007 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00008 0.00008 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00035 -0.00020 0.00017 -0.00004 0.00079 -0.00007 0.00002 0.00004 -0.00012 0.00005 0.00001 -0.00003 -0.00002 0.00005 0.00009 0.00002 0.00004 0.00002 -0.00026 -0.00019 -0.00019 0.00005 0.00006 0.00007 0.00011 0.00010 -0.00006 -0.00057 0.00045 0.00011 0.00009 -0.00005 -0.00004 0.00016 -0.00022 0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00005 0.00000 0.00030 -0.00030 0.00001 0.00003 -0.00004 -0.00003 0.00007 -0.00004 -0.00035 -0.00006 -0.00005 0.00024 0.00023 0.00000 -0.00004 0.00038 -0.00034 -0.00013 -0.00011 0.00021 -0.00001 0.00003 0.00001 0.00010 0.00010 0.00032 -0.00039 -0.00007 -0.00007 -0.00014 0.00000 0.00007 0.00021 -0.00046 0.00077 -0.00068 0.00056 -0.00015 -0.00012 -0.00017 -0.00029 -0.00026 -0.00031 0.00048 -0.00078 0.00062 -0.00064 0.00039 0.00026 0.00026 0.00012 -0.00038 -0.00017 -0.00024 -0.00003 0.00008 -0.00012 0.00010 -0.00010 -0.00007 0.00008 -0.00009 0.00007 -0.00053 -0.00070 -0.00062 -0.00051 -0.00068 -0.00060 -0.00018 0.00002 -0.00005 0.00015 0.00015 0.00000 -0.00006 -0.00022 0.00022 -0.00014 0.00005 0.00035 -0.00001 0.00018 0.00010 -0.00027 -0.00008 0.00018 0.00048 -0.00021 0.00007 -0.00080 0.00017 -0.00003 -0.00003 0.00014 -0.00005 0.00013 0.00007 0.00022 -0.00008 -0.00003 -0.00001 -0.00006 -0.00006 0.00012 0.00029 0.00030 -0.00004 -0.00008 -0.00001 -0.00003 -0.00002 -0.00001 0.00040 -0.00063 0.00024 -0.00028 -0.00004 0.00031 -0.00028 0.00019 0.00009 0.00011 -0.00002 -0.00009 -0.00011 0.00005 0.00006 0.00001 -0.00039 0.00038 -0.00001 -0.00007 0.00008 -0.00010 -0.00010 0.00021 0.00038 0.00007 0.00028 -0.00053 -0.00048 0.00028 0.00050 -0.00036 -0.00013 0.00030 0.00028 -0.00018 -0.00023 -0.00014 -0.00007 -0.00008 -0.00009 -0.00017 0.00006 0.00015 0.00015 -0.00059 -0.00049 -0.00021 -0.00011 -0.00224 0.00239 -0.00264 0.00199 0.00120 0.00083 0.00134 0.00057 0.00021 0.00071 0.00217 -0.00256 0.00282 -0.00191 -0.00009 -0.00008 -0.00018 -0.00018 0.00007 -0.00011 0.00018 0.00000 0.00005 0.00006 -0.00013 -0.00012 -0.00006 -0.00003 0.00013 0.00015 0.00207 0.00218 0.00216 0.00187 0.00199 0.00196 0.00007 0.00006 0.00006 0.00006 -0.00006 -0.00008 0.00013 0.00010 -0.00023 -0.00028 -0.00026 -0.00018 -0.00023 -0.00021 0.00003 -0.00002 0.00000 -0.00017 0.00028 -0.00004 0.00003 -0.00001 0.00011 -0.00001 0.00000 0.00002 0.00000 0.00014 0.00004 0.00019 -0.00003 0.00006 0.00001 -0.00002 -0.00003 -0.00014 0.00009 0.00010 0.00001 -0.00001 0.00007 0.00008 0.00008 -0.00007 -0.00017 -0.00018 0.00035 -0.00019 -0.00009 0.00027 -0.00012 -0.00003 0.00015 0.00012 -0.00002 -0.00010 -0.00014 0.00014 0.00000 0.00001 -0.00009 0.00008 -0.00001 -0.00004 0.00005 -0.00013 -0.00003 0.00017 0.00004 0.00002 0.00023 -0.00029 -0.00025 0.00028 0.00045 0.00002 -0.00047 0.00017 0.00017 0.00003 -0.00023 -0.00011 -0.00006 0.00002 0.00001 0.00015 -0.00034 0.00008 0.00008 -0.00073 -0.00049 -0.00014 0.00010 -0.00271 0.00316 -0.00331 0.00255 0.00105 0.00071 0.00116 0.00028 -0.00006 0.00039 0.00265 -0.00334 0.00344 -0.00255 0.00030 0.00018 0.00007 -0.00005 -0.00031 -0.00028 -0.00006 -0.00003 0.00014 -0.00006 -0.00002 -0.00022 -0.00013 0.00005 0.00003 0.00022 0.00154 0.00148 0.00154 0.00137 0.00130 0.00136 -0.00011 0.00008 0.00001 0.00021 0.00010 -0.00009 0.00007 -0.00012 -0.00001 -0.00042 -0.00022 0.00017 -0.00024 -0.00004 0.00012 -0.00029 -0.00008 2.39236 2.68880 2.67376 1.93152 2.80296 2.64159 1.93143 2.68718 2.68466 2.68020 2.67933 2.87113 2.66217 2.07654 2.66625 2.06171 2.07304 2.07373 2.90950 2.09791 2.09792 2.08729 2.08759 2.09364 2.07930 2.07934 2.09116 2.23349 1.99562 2.05407 2.24301 1.98889 2.05129 2.04636 2.16197 2.07485 2.04827 2.11589 2.11887 2.10601 2.09069 2.08647 2.08460 2.08066 2.11791 2.11600 2.08707 2.08011 2.13661 2.07902 2.06756 2.03819 1.88224 1.88261 1.89430 1.89444 1.86496 2.14954 2.18086 1.95278 1.94554 1.94694 1.94265 1.88312 1.87027 1.87156 1.95344 1.95338 1.87859 1.87428 1.90167 1.90162 3.14088 0.00298 -0.00105 -3.13895 -0.00133 -3.13986 3.14061 0.00207 0.00256 2.13971 -2.13506 -3.13993 -1.00278 1.00563 0.00224 3.14071 -3.13842 0.00005 -3.13985 -0.00312 -0.00176 3.13497 3.13940 0.00177 0.00156 -3.13607 0.00614 -3.13421 -3.11630 0.02654 -0.00640 3.13438 3.11600 -0.02640 -2.61805 -0.51166 1.57803 0.54347 2.64987 -1.54363 -0.00221 3.13815 -3.13895 0.00141 0.00263 -3.13816 3.14017 -0.00062 -1.05321 1.05186 3.14087 3.09911 -1.07901 1.01000 1.07826 -3.09986 -1.01085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000049 0.009229 0.002495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236601e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 12 12 12 13 13 13 11 4 11 20 10 11 21 6 7 8 9 12 8 14 9 15 16 17 13 18 19 22 23 24 25 26 27 1.2661 1.4227 1.4149 1.0221 1.4833 1.3978 1.0221 1.422 1.4207 1.4183 1.4178 1.5193 1.4087 1.0989 1.4109 1.091 1.097 1.0974 1.5397 1.1101 1.1101 1.1045 1.1047 1.1079 1.1003 1.1003 1.1066 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 11 10 10 11 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 3 3 3 13 13 18 1 1 2 5 5 5 22 22 23 10 10 10 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 20 20 11 21 21 6 7 7 9 12 12 8 14 14 9 15 15 6 16 16 7 17 17 13 18 19 18 19 19 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 127.9792 114.3509 117.6699 128.5254 113.9602 117.5144 117.2546 123.8735 118.8715 117.3502 121.2323 121.408 120.6739 119.7799 119.5457 119.4386 119.218 121.343 121.2385 119.5827 119.1787 122.4263 119.121 118.4527 116.7777 107.8436 107.8522 108.552 108.5576 106.8381 123.1337 124.9532 111.9129 111.4615 111.542 111.3036 107.9083 107.1648 107.236 111.9222 111.9198 107.6266 107.408 108.9535 108.9502 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 11 11 20 20 4 4 20 20 11 11 11 21 21 21 10 10 21 21 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 14 14 4 4 15 15 3 3 3 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 4 4 4 4 11 11 11 11 10 10 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 6 7 6 7 1 3 1 3 13 18 19 13 18 19 1 2 1 2 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 22 23 24 22 23 24 5 16 5 16 5 17 5 17 25 26 27 25 26 27 25 26 180.0008 0.1985 -0.0522 -179.8545 0.0789 -180.0819 180.1334 -0.0274 0.0868 122.5557 -122.3964 -179.9209 -57.452 57.596 -0.0233 180.1409 -180.0154 0.1488 -179.9174 -0.1889 -0.1049 179.6237 179.8921 0.1177 0.0928 -179.6816 0.3437 -179.5738 -178.5495 1.533 -0.3593 179.5839 178.5318 -1.525 -150.0914 -29.4004 90.3264 31.0605 151.7515 -88.5218 -0.1199 179.7979 -179.8491 0.0687 0.1451 -179.7985 179.9146 -0.029 -60.3437 60.2914 179.9711 177.5561 -61.8089 57.8708 61.7725 -177.5925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325054 0.000000 2.321413 2.357481 0.000000 2.911390 1.431514 3.725097 0.000000 5.204956 4.239086 6.507296 2.808945 0.000000 4.304891 2.422877 4.763850 1.410813 2.431792 0.000000 2.787940 2.493526 4.397554 1.405871 2.434737 2.439966 0.000000 5.263074 3.707726 6.065048 2.424697 1.403052 1.394479 2.803899 0.000000 4.123754 3.751063 5.781799 2.418222 1.404467 2.798916 1.393214 2.420149 0.000000 2.955025 3.788112 1.492726 5.079302 7.791623 6.210579 5.526285 7.472612 6.916910 0.000000 1.218706 1.427685 1.402945 2.535934 5.224620 3.773719 3.015660 4.954756 4.406939 2.567701 0.000000 6.588597 5.733375 7.994788 4.303368 1.494476 3.800158 3.801585 2.515623 2.516498 9.257476 6.694826 0.000000 2.669776 4.365425 2.540588 5.400903 7.867501 6.706837 5.457590 7.819000 6.784893 1.519536 2.946447 9.258338 0.000000 4.842103 2.640063 4.782154 2.178252 3.410645 1.086323 3.429569 2.148456 3.885185 6.273040 4.067706 4.663094 6.997229 0.000000 2.067795 2.752094 4.102992 2.176571 3.425960 3.436095 1.095959 3.899849 2.161531 4.997137 2.711949 4.677157 4.673404 4.341768 0.000000 6.297999 4.570806 6.911573 3.409525 2.162983 2.148922 3.892789 1.088895 3.409598 8.358902 5.896709 2.725868 8.804872 2.462549 4.988741 0.000000 4.541005 4.635030 6.466297 3.402713 2.164258 3.888601 2.146588 3.409707 1.089689 7.459746 5.064503 2.725944 7.115916 4.974874 2.473243 4.313444 0.000000 3.718854 4.360782 2.113141 5.681069 8.406833 6.735645 6.199834 8.023347 7.580757 1.116552 3.267299 9.874104 2.167838 6.712843 5.712013 8.868213 8.146597 0.000000 3.718710 4.360681 2.113198 5.680670 8.405615 6.735661 6.198764 8.022960 7.579448 1.116549 3.267158 9.875371 2.167835 6.713476 5.710679 8.868307 8.145207 1.801844 0.000000 3.218744 1.018805 2.507543 2.083054 4.736531 2.530805 3.368552 3.921860 4.501192 3.999179 2.124432 6.204900 4.875463 2.303544 3.752071 4.600293 5.465943 4.444561 4.444716 0.000000 3.216200 2.515241 1.014421 3.946196 6.750386 4.731466 4.878277 6.103713 6.215052 2.121868 2.110852 8.243735 3.436761 4.518698 4.781214 6.832730 7.011113 2.441846 2.441624 2.236967 0.000000 6.777092 6.243927 8.400462 4.827759 2.162806 4.559335 4.063744 3.390196 2.692447 9.572277 7.049465 1.098100 9.420253 5.495462 4.766232 3.715870 2.496841 10.259580 10.170611 6.825965 8.749431 0.000000 7.331497 6.227129 8.546841 4.832218 2.164170 4.063602 4.565774 2.690085 3.395505 9.874000 7.311779 1.097640 9.989260 4.752148 5.515009 2.491772 3.721704 10.502545 10.419111 6.562413 8.694216 1.763831 0.000000 7.020755 6.201036 8.436375 4.797337 2.145820 4.293266 4.287838 3.043606 3.035149 9.685075 7.144144 1.099927 9.668509 5.114515 5.118168 3.158688 3.142730 10.208578 10.390369 6.663441 8.686182 1.769215 1.769924 0.000000 2.392075 4.273068 2.830293 5.154539 7.471962 6.492867 5.067077 7.522411 6.341207 2.184805 2.894056 8.822086 1.100970 6.876841 4.230402 8.532996 6.606804 3.101699 2.543897 4.893528 3.770434 8.887323 9.538581 9.323158 0.000000 2.392269 4.273151 2.830241 5.154948 7.473272 6.492834 5.068326 7.522793 6.342705 2.184802 2.894192 8.820691 1.100965 6.876226 4.232128 8.532884 6.608447 2.543906 3.101691 4.893377 3.770566 8.985944 9.626905 9.126267 1.747697 0.000000 3.733229 5.444544 3.480676 6.495228 8.938104 7.798841 6.517435 8.912517 7.823405 2.170091 4.032694 10.312627 1.094451 8.067771 5.687380 9.899256 8.095617 2.508442 2.508441 5.906212 4.271797 10.439453 11.059276 10.712973 1.778017 1.778021 0.000000 2.7692158 0.3227272 0.2906236 -9.93935 -9.89509 -9.89480 -9.89122 -9.88621 -9.88054 -9.87778 -9.87393 -0.97646 -0.85807 -0.83054 -0.76706 -0.69685 -0.67440 -0.66941 -0.61595 -0.57788 -0.55769 -0.52743 -0.51584 -0.49857 -0.47460 -0.42195 -0.41727 -0.40625 -0.39851 -0.37636 -0.37330 -0.37037 -0.36495 -0.35544 -0.33506 -0.32770 -0.32103 -0.31832 -0.30492 -0.30346 -0.28875 -0.25461 -0.21750 -0.20867 -0.20626 -0.17357 -0.02493 -0.01873 0.03013 0.03481 0.07927 0.09352 0.10199 0.11174 0.11665 0.11868 0.13055 0.14682 0.15452 0.16837 0.17116 0.17343 0.17583 0.18294 0.18938 0.19006 0.19608 0.21919 0.22288 0.22990 0.24904 0.25704 0.26012 0.27339 0.28056 0.28985 0.29315 0.30142 0.30740 0.31421 0.33577 0.33702 0.34343 0.35425 0.35995 0.36829 0.37276 0.38297 0.40323 0.40803 0.41781 0.42654 0.43626 0.43952 0.44558 0.44946 0.45709 0.48586 0.50986 0.52660 0.53580 0.55224 0.56761 0.60230 0.63225 0.63945 0.65646 0.66120 0.67508 0.68199 0.74258 0.77356 0.79425 0.81201 0.84466 0.84823 0.88220 0.90612 0.91209 0.94291 0.95242 0.97623 0.99553 1.01946 1.04562 1.06272 1.07023 1.07149 1.09497 1.10608 1.11278 1.11449 1.13653 1.14280 1.20640 1.26540 1.29184 1.32362 1.37669 1.41328 1.49374 1.52582 1.74384 22.30412 22.40786 22.51490 22.56010 22.59085 22.62754 22.65072 22.68147 22.73084 22.81269 31.47447 31.53073 41.57177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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|V|V|V|V|V|V -18.72355 -14.02592 -14.01829 -10.02478 -9.94044 -9.93935 -9.89509 -9.89480 -9.89122 -9.88621 -9.88054 -9.87778 -9.87393 -0.97646 -0.85807 -0.83054 -0.76706 -0.69685 -0.67440 -0.66941 -0.61595 -0.57788 -0.55769 -0.52743 -0.51584 -0.49857 -0.47460 -0.42195 -0.41727 -0.40625 -0.39851 -0.37636 -0.37330 -0.37037 -0.36495 -0.35544 -0.33506 -0.32770 -0.32103 -0.31832 -0.30492 -0.30346 -0.28875 -0.25461 -0.21750 -0.20867 -0.20626 -0.17357 -0.02493 -0.01873 0.03013 0.03481 0.07927 0.09352 0.10199 0.11174 0.11665 0.11868 0.13055 0.14682 0.15452 0.16837 0.17116 0.17343 0.17583 0.18294 0.18938 0.19006 0.19608 0.21919 0.22288 0.22990 0.24904 0.25704 0.26012 0.27339 0.28056 0.28985 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0.19394 -0.08447 1.19626 -0.00160 -0.04621 -0.01671 -0.06029 0.00367 0.00890 0.02062 -0.09045 0.00992 0.00068 0.01474 -0.01989 -0.03799 0.00864 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85930 0.96551 0.83841 1.30792 1.04922 1.07710 0.43021 0.20473 0.40152 1.15911 0.83118 0.81611 0.75684 0.95354 0.96603 1.20172 0.16685 0.15692 0.51122 1.15911 0.83127 0.81534 0.71567 0.93862 0.95863 1.21865 0.11984 0.14786 0.52111 1.17439 0.81408 0.76625 0.30158 0.81616 0.94821 0.81071 -0.09173 -0.19994 0.19763 1.17436 0.81406 0.75715 0.35506 0.90822 0.91810 0.77557 -0.13733 -0.24992 0.20911 1.17430 0.81409 0.74690 0.52809 0.92292 0.92112 0.80288 0.11221 0.16370 0.27156 1.17431 0.81405 0.75061 0.53901 0.95587 0.91895 0.76867 0.06680 0.10320 0.23698 1.17437 0.81405 0.75229 0.52666 0.92815 0.92893 0.77177 0.14193 0.10261 0.24792 1.17437 0.81400 0.75120 0.55135 0.92665 0.93738 0.76341 0.06093 0.17955 0.25229 1.17436 0.81433 0.73472 0.60996 0.76883 0.90101 0.94361 0.09116 0.11264 0.18099 1.17445 0.81442 0.79262 0.10980 0.85352 0.86880 0.78900 0.09050 0.04146 0.15019 1.17416 0.81431 0.72480 0.71944 0.89005 0.93199 0.92656 0.15881 0.24929 0.23501 1.17420 0.81437 0.72816 0.67051 0.93479 0.84895 0.94318 0.17743 0.10304 0.25069 0.52139 0.25924 0.50321 0.18767 0.52041 0.24723 0.51964 0.24671 0.51306 0.27846 0.51306 0.27844 0.50148 0.21962 0.50377 0.21419 0.51324 0.26176 0.51366 0.26512 0.51084 0.25622 0.50810 0.24737 0.50810 0.24741 0.51481 0.27995 1.3667 3.6126 -0.0618 3.8630 -63.1075 -69.0706 -82.1707 7.9477 0.1985 -0.0002 8.3421 2.3790 -10.7211 7.9477 0.1985 -0.0002 17.0157 21.3702 -1.3252 -1.8217 16.5467 -0.7019 3.6293 -1.6715 0.4569 -0.1822 -4024.8168 -506.8872 -104.8925 32.5254 1.6932 35.5171 -1.6845 5.8827 0.7833 -769.0679 -764.2019 -120.3549 1.7210 -2.4573 1.5579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358653 0.000000 2.363177 2.330675 0.000000 2.983065 1.422700 3.708854 0.000000 5.363012 4.290439 6.563891 2.869643 0.000000 4.384312 2.428795 4.728173 1.421992 2.463359 0.000000 2.905673 2.509056 4.451350 1.420651 2.479089 2.447685 0.000000 5.379231 3.732050 6.060807 2.459705 1.418302 1.408659 2.826766 0.000000 4.267048 3.776079 5.845115 2.445227 1.417769 2.800745 1.410891 2.422665 0.000000 3.049494 3.773208 1.483268 5.099071 7.909869 6.192562 5.652133 7.501323 7.063009 0.000000 1.266075 1.414912 1.397810 2.550205 5.317835 3.785791 3.085890 4.999744 4.492112 2.595525 0.000000 6.776369 5.809347 8.079052 4.388739 1.519317 3.858818 3.871015 2.560181 2.561924 9.411381 6.816346 0.000000 2.844823 4.456497 2.574620 5.564739 8.170735 6.845537 5.740681 8.024300 7.111755 1.539718 3.060531 9.609570 0.000000 4.898439 2.637688 4.702087 2.186724 3.452245 1.098874 3.445672 2.172206 3.899570 6.183914 4.050407 4.731467 7.059576 0.000000 2.187579 2.755703 4.184432 2.172949 3.468513 3.434725 1.091008 3.917756 2.186841 5.174515 2.791305 4.747988 5.005064 4.345368 0.000000 6.413423 4.594973 6.889799 3.446619 2.179735 2.166691 3.923687 1.097012 3.423033 8.358033 5.934393 2.769405 8.986877 2.485367 5.014645 0.000000 4.688961 4.663838 6.553922 3.431655 2.174546 3.898078 2.161064 3.420409 1.097389 7.650590 5.162738 2.764483 7.492771 4.996917 2.501441 4.335864 0.000000 3.809410 4.332571 2.107498 5.679469 8.496612 6.686920 6.308685 8.018529 7.706257 1.110118 3.288496 9.996587 2.165815 6.587581 5.878888 8.828227 8.322139 0.000000 3.808173 4.333637 2.107609 5.680758 8.498004 6.689109 6.308035 8.020349 7.705692 1.110117 3.287776 10.003629 2.165887 6.589452 5.875624 8.829847 8.319819 1.782884 0.000000 3.244599 1.022099 2.442803 2.065893 4.767346 2.517445 3.376872 3.923700 4.511000 3.918401 2.095186 6.259195 4.899681 2.274846 3.754659 4.598138 5.482711 4.344863 4.347119 0.000000 3.242762 2.432183 1.022073 3.849194 6.704006 4.598684 4.853823 5.993983 6.185675 2.115662 2.078103 8.219727 3.471053 4.337301 4.796180 6.699089 7.009925 2.436775 2.437767 2.100998 0.000000 6.965443 6.315650 8.498686 4.906308 2.180901 4.611323 4.126334 3.429021 2.734516 9.756379 7.176282 1.104544 9.804632 5.558670 4.834252 3.757854 2.531998 10.415695 10.333728 6.878215 8.742360 0.000000 7.511001 6.295565 8.608376 4.911114 2.182034 4.115989 4.631119 2.726308 3.436039 9.993617 7.418810 1.104711 10.309851 4.812716 5.581735 2.524658 3.761909 10.584787 10.509886 6.606593 8.642369 1.786285 0.000000 7.211993 6.282630 8.525690 4.888528 2.181459 4.360958 4.363088 3.100198 3.089372 9.844510 7.270546 1.107873 10.025664 5.193127 5.195425 3.218674 3.192260 10.338154 10.522746 6.723958 8.667653 1.780359 1.781309 0.000000 2.600147 4.421387 2.883697 5.390805 7.859132 6.713241 5.419463 7.814930 6.744295 2.201436 3.047681 9.260963 1.100275 7.022942 4.621913 8.807112 7.053909 3.098877 2.537871 4.978808 3.824523 9.356571 9.953104 9.765000 0.000000 2.601348 4.419815 2.883297 5.388866 7.857017 6.710502 5.419596 7.812477 6.744317 2.201422 3.047929 9.252775 1.100296 7.020671 4.625424 8.804913 7.056020 2.537999 3.098937 4.976383 3.823625 9.445936 10.031139 9.566222 1.773594 0.000000 3.939355 5.519565 3.482281 6.662990 9.276435 7.925957 6.841147 9.122616 8.204989 2.151111 4.141475 10.711366 1.106628 8.094008 6.079799 10.075237 8.553764 2.450182 2.450548 5.889597 4.257231 10.890771 11.415213 11.120253 1.796158 1.796138 0.000000 2.8324226 0.3087608 0.2798908 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5106 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.122197504672 -573.050645069809 0.071552434863 -573.340881232958 -0.290236163150 -573.367656918321 -0.026775685363 -573.434544849676 -0.066887931355 -573.449113762620 -0.014568912944 -573.450180323256 -0.001066560635 -573.450253432289 -0.000073109033 -573.450256783220 -0.000003350931 -573.450296122174 -0.000039338955 -573.450295912989 0.000000209186 -573.450296408400 -0.000000495411 -573.450296435635 -0.000000027236 -573.450296457508 -0.000000021872 -573.450296458316 -0.000000000809 -573.450296458367 -0.000000000051 -573.450296458374 -0.000000000007 -573.450296458 17 5.710265503549e+02 -2.840893137618e+03 9.440586850051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37690935e-01 1.42130163e+00 -2.43193407e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004959727 -0.061771065 0.000019775 0.001671797 -0.008960977 0.000108975 0.003435702 -0.010174868 0.000005056 0.018244437 0.011226533 -0.000114082 -0.007030717 -0.003849700 0.002008459 0.001760404 -0.000177897 -0.000524641 0.010778128 -0.014400993 -0.000505852 -0.002311201 0.004108323 0.000142287 -0.003277933 0.000225786 0.000094436 0.000192419 0.014379988 -0.000018541 -0.001470580 0.069326933 -0.000019288 -0.010672822 -0.003227168 -0.000153725 -0.005722699 -0.013695593 0.000011813 0.003275557 0.007195739 0.000085818 -0.002285129 0.004979011 0.000106143 -0.004295817 0.003040963 0.000324202 -0.001576536 -0.004266647 0.000332153 -0.000219946 -0.001797837 0.004000382 -0.000233374 -0.001797152 -0.003996036 0.001589017 0.001755500 0.000006941 -0.003699677 0.005374288 0.000009607 0.000151678 -0.004269586 0.001298973 -0.002573159 0.003961550 0.001324673 -0.003424537 -0.001074961 -0.004530413 0.001859829 0.000821567 0.000951059 0.001856731 0.000818760 -0.000958857 0.008938156 0.002249505 -0.000009318 0.069326933 0.011486081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.458757853501 -573.458781622283 -0.000023768781 -573.458780315125 0.000001307158 -573.458782001600 -0.000001686474 -573.458782023912 -0.000000022312 -573.458782038631 -0.000000014719 -573.458782039653 -0.000000001022 -573.458782039705 -0.000000000052 -573.458782039726 -0.000000000021 -573.458782040 9 5.705504368041e+02 -2.821453661519e+03 9.345637690565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 V V V V V V -18.721677 -14.032735 -14.024225 -10.026584 -9.945595 -9.941957 -9.901997 -9.900711 -9.897050 -9.892144 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0.835247 0.845555 0.873566 0.899863 0.910175 0.941641 0.945109 0.957649 0.990449 1.007743 1.042211 1.048684 1.061530 1.067678 1.086385 1.101866 1.108258 1.109138 1.130357 1.146329 1.199647 1.247510 1.272380 1.309300 1.372954 1.408128 1.487460 1.492562 1.731414 22.299281 22.396314 22.514329 22.554500 22.586540 22.620508 22.632762 22.665721 22.714114 22.792518 31.466146 31.521425 41.568719 29.117455 22.045123 22.046753 15.960846 15.957398 15.960630 15.956607 15.954842 15.955300 15.954974 15.954396 15.956314 15.957259 2.334735 2.198155 1.918905 1.536770 1.534987 1.540130 1.595732 1.552346 1.598155 1.408938 1.578231 1.563252 1.484231 1.299053 1.354015 1.000109 1.384397 1.363475 1.215790 1.337327 1.331863 0.967193 1.921168 1.312217 1.369926 1.229082 1.122467 1.127512 1.512384 1.370184 1.443681 1.157352 1.906883 2.399433 1.527246 1.367157 1.675649 2.160523 1.262213 1.223610 1.640492 1.094214 1.222445 1.537665 1.252768 1.404527 1.091660 1.565564 1.300160 1.327012 1.322342 1.329392 1.142985 1.186532 0.884353 1.262067 1.412722 1.335084 1.460518 1.030878 1.615952 1.471294 1.183256 1.389952 1.469931 1.478699 1.320223 1.443783 1.771296 1.449589 1.564656 1.553009 2.129625 1.607979 1.613972 1.766263 2.078800 1.900498 1.906334 2.012453 2.023958 2.143657 1.627252 2.063627 2.350129 1.723992 1.704023 1.623101 3.071716 2.294237 2.391080 2.118563 2.163436 2.540943 2.319275 2.976505 2.584130 2.259154 2.021010 2.616029 2.239169 2.670751 2.853313 2.691008 2.806568 2.588948 3.115865 2.934487 2.997696 3.008131 3.061033 2.913128 2.832569 2.750600 3.002244 2.727650 2.530677 2.619579 2.711943 2.594023 2.673412 2.668932 2.766513 2.580972 2.682619 2.652336 2.815005 3.557024 3.011193 3.829823 3.122516 5.006263 57.409548 57.396153 57.407311 57.412335 57.408189 57.398694 57.380857 57.383469 57.396802 57.382220 80.071625 80.072874 105.846397 5.705504368041D+02 PT775.500S Fri Mar 9 10:10:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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|V|V|V|V|V|V -18.72168 -14.03273 -14.02422 -10.02658 -9.94560 -9.94196 -9.90200 -9.90071 -9.89705 -9.89214 -9.88682 -9.88453 -9.88054 -0.95295 -0.86063 -0.83427 -0.76282 -0.69828 -0.67445 -0.66594 -0.61908 -0.58231 -0.55780 -0.52974 -0.51579 -0.49706 -0.47652 -0.42719 -0.41822 -0.40753 -0.39808 -0.37527 -0.37392 -0.36532 -0.36250 -0.35146 -0.33107 -0.33008 -0.32364 -0.31838 -0.30789 -0.30644 -0.28883 -0.25490 -0.21647 -0.20881 -0.20277 -0.17639 -0.02875 -0.02532 0.02401 0.02533 0.07836 0.09070 0.09934 0.10775 0.11182 0.11501 0.12834 0.14245 0.15290 0.16419 0.16897 0.17245 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-0.13502 1.79639 -1.22129 -1.25265 -0.64154 0.00790 -0.65500 -0.63529 -0.24928 0.08754 -0.32429 0.70703 0.14605 -0.03997 -0.00738 -0.07120 0.00398 0.00453 0.02741 -0.10224 0.00881 -0.00351 0.00990 -0.01930 -0.03008 0.01429 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13249 0.85923 0.96886 0.86007 1.30495 1.01032 1.07793 0.44421 0.22330 0.41381 1.15909 0.83119 0.81720 0.74929 0.95930 0.96796 1.20128 0.15806 0.15566 0.50472 1.15911 0.83128 0.81616 0.71231 0.94391 0.95560 1.21689 0.11681 0.14491 0.51664 1.17440 0.81412 0.76576 0.30799 0.81238 0.94777 0.80716 -0.09424 -0.20027 0.19866 1.17440 0.81410 0.75566 0.38406 0.89732 0.90957 0.77097 -0.13147 -0.23653 0.21217 1.17434 0.81412 0.74587 0.54215 0.91627 0.91063 0.80203 0.11704 0.14906 0.27633 1.17435 0.81408 0.75107 0.54690 0.94364 0.91568 0.76752 0.07272 0.11533 0.24008 1.17440 0.81408 0.75210 0.53922 0.91932 0.92358 0.76696 0.13031 0.10276 0.25134 1.17440 0.81403 0.75125 0.56152 0.91714 0.93187 0.75913 0.05137 0.16533 0.25625 1.17435 0.81434 0.73441 0.61169 0.75944 0.91038 0.94707 0.08721 0.12690 0.17098 1.17450 0.81446 0.79241 0.11939 0.84378 0.86134 0.78368 0.11053 0.03294 0.15817 1.17420 0.81433 0.72350 0.72840 0.87651 0.92910 0.92301 0.15724 0.24981 0.23498 1.17423 0.81440 0.72812 0.67503 0.92151 0.84600 0.94425 0.17171 0.10205 0.25466 0.51642 0.27542 0.50579 0.18837 0.51677 0.25677 0.51626 0.25757 0.51531 0.27270 0.51531 0.27261 0.50155 0.21915 0.50283 0.21672 0.51028 0.26540 0.51055 0.26929 0.50758 0.25984 0.50871 0.24778 0.50872 0.24795 0.51042 0.29082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.295170 -0.503768 -0.413608 0.466255 0.449730 -0.447836 -0.341365 -0.374058 -0.382308 -0.336771 0.308809 -0.811084 -0.631959 0.208160 0.305844 0.226462 0.226166 0.211992 0.212075 0.279306 0.280443 0.224326 0.220163 0.232586 0.243513 0.243337 0.198759 0.00000 5.25601801e-01 1.58377516e+00 -2.66415991e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3359 4.0256 -0.0677 4.2420 -61.4624 -70.4928 -82.4343 8.9294 0.2026 -0.0017 10.0008 0.9704 -10.9711 8.9294 0.2026 -0.0017 22.4134 27.1628 -1.7959 -4.2137 19.2497 -1.3122 5.3682 0.7931 0.4782 -0.2184 -4146.1683 -505.7199 -105.4771 49.5402 4.3331 47.4157 -1.6744 6.6508 0.7292 -806.6821 -798.3292 -117.8941 2.0335 -3.0191 4.4090 0 -573.458782 7.343E-9 9.388E-5 7.435336,0.7214441,-8.1567802,6.6388064,0.1506336,-0.0012899 C01 [X(C10H14N2O1)] 0.5256018 1.5837752 -0.0266416 @ -0.000032079 0.000219865 0.000153713 0.000228188 0.000132733 0.000094562 -0.000147060 0.000142660 0.000060589 -0.000132569 -0.000094143 -0.000000142 -0.000005366 0.000076265 -0.000018677 0.000130593 0.000073647 -0.000011480 0.000086129 0.000058559 -0.000013845 -0.000095279 -0.000019751 0.000047981 0.000012960 -0.000129794 0.000008962 0.000046279 -0.000014005 0.000039823 -0.000145525 -0.000445680 -0.000362753 0.000062023 0.000012642 0.000014155 0.000150246 0.000146609 -0.000008087 -0.000017623 0.000004256 0.000002514 0.000027632 -0.000013746 -0.000003351 -0.000005036 -0.000003961 -0.000007954 -0.000009386 0.000008322 -0.000008454 0.000003794 -0.000025255 -0.000017522 0.000023664 -0.000036684 0.000017609 -0.000034870 0.000021284 0.000011684 0.000023788 0.000005981 0.000013287 -0.000026860 0.000000110 0.000020006 -0.000018841 -0.000011265 -0.000003603 -0.000020965 -0.000027485 -0.000029720 -0.000036888 -0.000040562 0.000002978 -0.000039561 -0.000037991 -0.000001968 -0.000027390 -0.000002610 -0.000000305 164.11979999999994 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000270949 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15049.inp" -scrdir="/scratch/" chk=000270949-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 000270949 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000094 0.165145 0.033365 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.917912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.8806686774 158 368 158 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358653 0.000000 2.363177 2.330676 0.000000 2.983064 1.422700 3.708854 0.000000 5.363011 4.290439 6.563891 2.869644 0.000000 4.384312 2.428796 4.728174 1.421993 2.463359 0.000000 2.905672 2.509056 4.451350 1.420651 2.479089 2.447686 0.000000 5.379231 3.732050 6.060807 2.459706 1.418302 1.408660 2.826766 0.000000 4.267047 3.776078 5.845114 2.445226 1.417769 2.800744 1.410891 2.422665 0.000000 3.049494 3.773208 1.483267 5.099070 7.909868 6.192562 5.652132 7.501323 7.063008 0.000000 1.266076 1.414912 1.397810 2.550205 5.317835 3.785792 3.085890 4.999745 4.492112 2.595524 0.000000 6.776368 5.809347 8.079052 4.388739 1.519316 3.858818 3.871015 2.560180 2.561924 9.411381 6.816346 0.000000 2.844823 4.456497 2.574620 5.564739 8.170735 6.845537 5.740680 8.024300 7.111754 1.539718 3.060531 9.609569 0.000000 4.898439 2.637688 4.702087 2.186725 3.452245 1.098874 3.445673 2.172207 3.899569 6.183914 4.050407 4.731467 7.059576 0.000000 2.187579 2.755703 4.184432 2.172949 3.468513 3.434726 1.091008 3.917756 2.186841 5.174514 2.791305 4.747988 5.005064 4.345368 0.000000 6.413423 4.594973 6.889799 3.446619 2.179735 2.166690 3.923688 1.097012 3.423033 8.358032 5.934393 2.769405 8.986877 2.485367 5.014646 0.000000 4.688961 4.663838 6.553923 3.431655 2.174546 3.898079 2.161064 3.420409 1.097390 7.650590 5.162739 2.764482 7.492771 4.996917 2.501442 4.335864 0.000000 3.809411 4.332571 2.107498 5.679468 8.496612 6.686921 6.308685 8.018529 7.706257 1.110119 3.288496 9.996587 2.165816 6.587581 5.878888 8.828227 8.322140 0.000000 3.808173 4.333637 2.107609 5.680758 8.498004 6.689109 6.308035 8.020350 7.705692 1.110117 3.287775 10.003629 2.165887 6.589452 5.875624 8.829847 8.319819 1.782884 0.000000 3.244599 1.022099 2.442803 2.065893 4.767346 2.517446 3.376872 3.923701 4.510999 3.918401 2.095186 6.259195 4.899681 2.274846 3.754659 4.598138 5.482712 4.344863 4.347120 0.000000 3.242762 2.432183 1.022073 3.849194 6.704006 4.598684 4.853823 5.993983 6.185674 2.115662 2.078103 8.219726 3.471053 4.337301 4.796180 6.699089 7.009925 2.436775 2.437768 2.100998 0.000000 6.965442 6.315650 8.498686 4.906308 2.180901 4.611323 4.126334 3.429021 2.734516 9.756378 7.176282 1.104544 9.804631 5.558670 4.834252 3.757855 2.531997 10.415695 10.333728 6.878215 8.742360 0.000000 7.511001 6.295565 8.608377 4.911115 2.182035 4.115989 4.631120 2.726308 3.436040 9.993616 7.418810 1.104711 10.309851 4.812716 5.581735 2.524658 3.761909 10.584787 10.509887 6.606593 8.642369 1.786285 0.000000 7.211993 6.282630 8.525690 4.888529 2.181459 4.360959 4.363089 3.100198 3.089373 9.844510 7.270547 1.107874 10.025664 5.193128 5.195426 3.218674 3.192261 10.338154 10.522747 6.723958 8.667654 1.780359 1.781310 0.000000 2.600148 4.421387 2.883697 5.390804 7.859132 6.713242 5.419462 7.814931 6.744295 2.201436 3.047681 9.260963 1.100274 7.022943 4.621912 8.807112 7.053910 3.098877 2.537870 4.978809 3.824523 9.356571 9.953105 9.765000 0.000000 2.601349 4.419816 2.883298 5.388865 7.857017 6.710503 5.419596 7.812478 6.744317 2.201422 3.047929 9.252775 1.100296 7.020671 4.625423 8.804913 7.056020 2.537999 3.098937 4.976383 3.823625 9.445936 10.031139 9.566223 1.773593 0.000000 3.939355 5.519564 3.482281 6.662989 9.276434 7.925957 6.841147 9.122616 8.204988 2.151111 4.141475 10.711365 1.106628 8.094007 6.079799 10.075236 8.553764 2.450181 2.450547 5.889597 4.257231 10.890771 11.415212 11.120253 1.796158 1.796138 0.000000 C10H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,8,9,6,7,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27O1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s3;s1s2s3;s5;s10;s6;s7;s8;s9;s10;s10;s2;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8324222 0.3087609 0.2798908 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= 5671 NPrTT= 28756 LenC2= 5106 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.135839835204 -573.002209725428 0.133630109776 -573.338940722556 -0.336730997128 -573.399769142014 -0.060828419459 -573.440372380992 -0.040603238977 -573.457726938664 -0.017354557673 -573.458704892158 -0.000977953493 -573.458767840992 -0.000062948835 -573.458772826988 -0.000004985996 -573.458783278689 -0.000010451700 -573.458782349750 0.000000928939 -573.458783670518 -0.000001320768 -573.458783661345 0.000000009174 -573.458783692616 -0.000000031272 -573.458783694266 -0.000000001650 -573.458783694355 -0.000000000089 -573.458783694373 -0.000000000018 -573.458783694 17 5.705504284536e+02 -2.821453632634e+03 9.345637518086e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913415. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.52D+02 1.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 8.69D+01 2.35D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.90D-01 5.75D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 9.60D-05 1.17D-03. 49 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.14D-08 9.80D-06. 7 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 8.70D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.38D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.559 -5.834 124.469 0.596 -0.004 65.955 316.652 -11.632 262.139 1.085 0.179 100.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.700S Fri Mar 9 10:15:06 2018 -18.72168 -14.03274 -14.02422 -10.02658 -9.94560 -9.94196 -9.90200 -9.90071 -9.89705 -9.89214 -9.88682 -9.88453 -9.88054 -0.95295 -0.86063 -0.83427 -0.76282 -0.69828 -0.67445 -0.66594 -0.61908 -0.58231 -0.55780 -0.52974 -0.51579 -0.49706 -0.47652 -0.42719 -0.41822 -0.40753 -0.39808 -0.37527 -0.37392 -0.36532 -0.36250 -0.35146 -0.33107 -0.33008 -0.32364 -0.31838 -0.30789 -0.30644 -0.28883 -0.25490 -0.21647 -0.20881 -0.20277 -0.17639 -0.02875 -0.02532 0.02401 0.02533 0.07836 0.09070 0.09934 0.10775 0.11182 0.11501 0.12834 0.14245 0.15290 0.16419 0.16897 0.17245 0.17567 0.18031 0.18360 0.18727 0.18917 0.21124 0.21838 0.22235 0.24640 0.25234 0.25731 0.27261 0.27393 0.28269 0.28865 0.29884 0.30661 0.31157 0.33110 0.33636 0.33981 0.34628 0.35416 0.36189 0.36475 0.37297 0.39796 0.40286 0.41125 0.42005 0.42481 0.43382 0.43846 0.44700 0.44843 0.48300 0.50778 0.50899 0.52274 0.53895 0.54839 0.59197 0.63162 0.63591 0.64111 0.64777 0.66337 0.67898 0.73575 0.76250 0.78827 0.80579 0.83525 0.84556 0.87357 0.89986 0.91018 0.94164 0.94511 0.95765 0.99045 1.00774 1.04221 1.04868 1.06153 1.06768 1.08638 1.10187 1.10826 1.10914 1.13036 1.14633 1.19965 1.24751 1.27238 1.30930 1.37295 1.40813 1.48746 1.49256 1.73141 22.29928 22.39631 22.51433 22.55450 22.58654 22.62051 22.63276 22.66572 22.71411 22.79252 31.46615 31.52142 41.56872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.295170 -0.503770 -0.413606 0.466257 0.449725 -0.447835 -0.341361 -0.374058 -0.382304 -0.336768 0.308807 -0.811079 -0.631969 0.208160 0.305842 0.226461 0.226165 0.211992 0.212075 0.279307 0.280442 0.224326 0.220162 0.232585 0.243516 0.243338 0.198761 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 N N C C C C C C C C C C -0.295170 -0.224463 -0.133164 0.466257 0.449725 -0.239676 -0.035519 -0.147596 -0.156138 0.087299 0.308807 -0.134007 0.053647 0.00000 -5.19809138e-01 1.58570526e+00 2.57121903e-02 2.05558924e+02 -5.83424856e+00 1.24468988e+02 5.96457338e-01 -3.73229722e-03 6.59545030e+01 -110.4806 -24.1972 -0.0006 -0.0004 -0.0003 1.4844 7.6524 21.0900 29.9891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -110.4789 -23.8955 29.7386 42.7352 77.8577 99.1595 144.6010 224.8558 267.4681 270.6337 314.5776 317.1579 379.2085 399.1621 409.0579 410.6830 516.6886 547.5213 592.6311 635.2509 694.1145 714.8576 749.0036 755.6166 799.1865 814.3308 824.8705 854.0588 889.5177 936.2389 971.9332 986.9502 988.6022 1008.6140 1046.0147 1088.5206 1123.6135 1128.7346 1142.3211 1192.1044 1222.5926 1234.6704 1273.8842 1289.7200 1309.2785 1343.2348 1363.5560 1396.4566 1402.2848 1411.3218 1461.1707 1467.8267 1471.8318 1473.1063 1487.6445 1497.7274 1515.4430 1531.1686 1594.2273 1630.8774 1655.2746 2949.3865 2970.3306 2987.6979 2999.7050 3050.3633 3079.9360 3097.1315 3099.6878 3121.9780 3131.3419 3133.5890 3194.3480 3518.3940 3531.8304 2.0610 1.0268 3.1249 3.8342 4.1892 3.9798 3.2971 3.7669 5.3176 1.0852 4.0812 2.6500 3.9433 1.5930 3.5027 3.2068 2.4365 4.6606 1.1844 6.8842 11.7259 3.0293 5.6047 4.1775 1.1157 1.4872 4.7855 1.2897 4.8365 1.3413 2.4230 1.3473 1.4369 2.8603 1.5357 2.7201 2.0248 1.5191 1.5045 1.1073 2.4697 2.1926 2.5324 1.0946 1.4517 1.3380 4.4157 1.2264 1.2116 3.8031 1.0408 1.1673 1.0537 1.0524 1.1776 1.7142 2.9295 1.5155 5.1891 6.2263 4.3956 1.0575 1.0387 1.1051 1.0411 1.0948 1.0995 1.0877 1.0943 1.0909 1.0955 1.1013 1.0940 1.0764 1.0753 0.0148 0.0003 0.0016 0.0041 0.0150 0.0231 0.0406 0.1122 0.2241 0.0468 0.2380 0.1571 0.3341 0.1495 0.3453 0.3187 0.3832 0.8232 0.2451 1.6368 3.3286 0.9121 1.8526 1.4053 0.4198 0.5811 1.9184 0.5543 2.2547 0.6927 1.3486 0.7732 0.8274 1.7144 0.9900 1.8990 1.5062 1.1403 1.1567 0.9272 2.1750 1.9693 2.4212 1.0728 1.4662 1.4224 4.8372 1.4091 1.4037 4.4631 1.3092 1.4818 1.3449 1.3455 1.5355 2.2656 3.9638 2.0935 7.7704 9.7572 7.0958 5.4201 5.3996 5.8121 5.5193 6.0019 6.1453 6.1473 6.1945 6.2645 6.3290 6.3715 6.5774 7.8509 7.9024 0.6190 0.6799 2.2599 2.2399 6.7840 1.3045 2.1983 7.1920 0.8137 0.0529 9.5570 2.6977 2.1696 4.2313 2.1241 0.8528 50.9417 2.2450 167.9840 0.8102 15.9721 0.9340 2.5892 0.1225 2.5771 59.1788 0.5233 23.8294 1.5436 3.7301 0.8977 3.9059 1.2253 0.7640 20.8010 30.8483 23.6056 13.6499 6.2168 5.9963 42.1236 355.9708 11.8180 0.2061 46.3831 187.1977 132.7373 5.3007 35.9218 14.6110 10.2659 87.6744 34.9233 12.1300 49.0699 65.3293 401.0562 207.2930 30.0464 26.0178 162.2450 96.3773 52.3766 43.0093 49.3025 26.3680 20.2675 25.2732 36.8590 28.2291 18.8059 25.2984 5.7075 6.3081 12.1929 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.21 -0.22 0.38 -0.21 0.22 0.38 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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