Gaussian 09 GINC-KIMIK2023 CBGUSER 000287264 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.57279999999992 0 1 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12339.inp" -scrdir="/scratch/" chk=000287264.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 000287264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 12 6 12 19 14 6 7 8 9 10 17 14 15 16 11 18 11 20 21 13 22 23 1.7682 1.2141 1.4361 1.404 1.0242 1.1552 1.4172 1.4016 1.5077 1.4065 1.3958 1.0906 1.4547 1.1199 1.1178 1.3941 1.0962 1.3982 1.0885 1.0907 1.5222 1.1095 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 6 6 7 3 3 5 5 5 10 5 5 5 14 14 15 6 6 11 7 7 11 9 9 10 2 2 3 1 1 1 12 12 22 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 19 19 7 8 8 5 9 9 10 17 17 14 15 16 15 16 16 11 18 18 11 20 20 10 21 21 3 13 13 12 22 23 22 23 23 124.8689 115.8188 119.0187 118.8861 122.4887 118.6156 119.0275 121.0513 119.9195 120.9949 119.5993 119.4058 112.0195 110.2606 110.6421 109.1191 110.3938 104.1088 120.0375 120.1828 119.7783 119.7509 120.0589 120.1901 120.3884 119.5401 120.0711 123.6513 121.0777 115.1959 111.8344 109.2879 108.6231 111.0166 108.9513 106.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 4 4 14 14 8 8 1 1 -1 -2 180.1325 estimate D2E/DX2|estimate D2E/DX2 180.2179 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 12 12 19 19 6 6 19 19 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 5 5 5 5 17 17 6 6 18 18 7 7 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 9 5 9 2 13 2 13 3 9 3 9 10 17 10 17 14 15 16 14 15 16 11 18 11 18 11 20 11 20 10 21 10 21 9 21 9 21 1 22 23 1 22 23 -162.0256 18.4575 24.2839 -155.2329 3.3946 -179.7321 176.8987 -6.228 -177.7293 1.7932 3.4141 -177.0634 -1.2438 178.8373 177.6576 -2.2613 -78.4642 159.8075 45.1796 102.6762 -19.0521 -133.68 178.4111 -2.0166 -1.1015 178.4708 -0.0126 -179.9336 179.9064 -0.0145 -0.173 -179.9569 -179.7471 0.4691 0.7357 -179.4817 -179.3435 0.4392 -136.3301 101.3167 -16.2429 46.7088 -75.6444 166.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 28761 LenC2= 5209 LenP2D= 17657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00358 0.00956 0.01438 0.01451 0.01669 0.01905 0.02023 0.02089 0.02104 0.02113 0.02131 0.02144 0.02401 0.03577 0.06339 0.06536 0.06941 0.07326 0.07864 0.08721 0.15016 0.15848 0.15972 0.16002 0.16005 0.16007 0.16151 0.16238 0.16301 0.19199 0.21996 0.22547 0.22696 0.23167 0.24007 0.24536 0.25021 0.26205 0.28981 0.31592 0.31725 0.31823 0.32194 0.32655 0.33900 0.34731 0.34751 0.35000 0.36110 0.37303 0.40226 0.40959 0.42025 0.43601 0.44214 0.45632 0.46022 0.46626 0.49478 0.58018 0.87869 1.24868 RFO step: Lambda=-2.26893256D-08. 1 2 3 0.00140226 0.00000126 0.00000000 0.00000099 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.58739 2.39632 2.69427 2.60804 1.93992 2.25459 2.70111 2.66850 2.89618 2.68393 2.66834 2.07201 2.79741 2.08749 2.09608 2.66427 2.06235 2.66823 2.06849 2.06973 2.89719 2.07689 2.07926 2.23925 2.05329 1.99053 2.07673 2.12688 2.07948 2.06525 2.12537 2.09257 2.11714 2.07588 2.09017 1.98397 1.90566 1.94791 1.88060 1.89025 1.84951 2.09208 2.07991 2.11119 2.08059 2.09697 2.10562 2.10721 2.07895 2.09703 2.20933 2.03133 2.04242 2.01664 1.85360 1.84522 1.90570 1.91603 1.92460 3.14839 3.13476 -3.04797 0.09143 0.11115 -3.03263 -0.01143 -3.13676 3.11316 -0.01216 -3.13206 0.01169 0.02436 -3.11509 -0.00819 3.13514 3.11899 -0.02087 -1.24473 2.93825 0.89943 1.91170 -0.18850 -2.22732 3.13651 -0.00865 -0.00731 3.13072 0.00021 -3.14012 3.14005 -0.00028 -0.00079 -3.13980 -3.13875 0.00543 0.00437 -3.13984 -3.13849 0.00049 3.01284 0.92558 -1.18624 -0.14334 -2.23059 1.94078 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00003 -0.00003 0.00005 0.00000 -0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00007 -0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00001 0.00007 -0.00001 -0.00014 -0.00005 0.00009 0.00000 0.00011 0.00016 -0.00001 -0.00087 -0.00096 -0.00060 -0.00069 0.00027 0.00004 0.00000 -0.00023 -0.00026 -0.00017 -0.00018 -0.00010 0.00007 0.00006 0.00000 -0.00002 0.00101 0.00106 0.00102 0.00109 0.00114 0.00110 0.00021 0.00028 0.00013 0.00019 0.00008 0.00000 0.00009 0.00002 0.00003 -0.00001 -0.00004 -0.00008 -0.00013 -0.00009 -0.00005 -0.00002 -0.00021 -0.00010 -0.00029 -0.00001 0.00011 -0.00008 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00006 0.00000 -0.00006 -0.00003 0.00010 -0.00008 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00014 -0.00010 0.00000 -0.00009 0.00007 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00003 -0.00010 0.00000 0.00010 -0.00002 -0.00003 0.00002 -0.00008 -0.00013 0.00016 -0.00112 -0.00156 -0.00133 -0.00177 -0.00018 -0.00008 0.00003 0.00012 -0.00062 -0.00018 -0.00055 -0.00011 0.00020 -0.00002 0.00013 -0.00009 0.00030 0.00040 0.00049 0.00037 0.00047 0.00056 0.00053 0.00051 0.00008 0.00006 -0.00010 -0.00002 0.00012 0.00020 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00009 -0.00007 0.00056 0.00045 0.00055 0.00048 0.00036 0.00046 0.00017 -0.00004 -0.00003 0.00005 -0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00012 -0.00012 0.00002 0.00003 -0.00005 0.00004 -0.00001 -0.00003 0.00020 -0.00011 -0.00003 -0.00016 0.00006 0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00008 0.00006 0.00002 0.00003 0.00003 0.00014 -0.00200 -0.00253 -0.00193 -0.00246 0.00009 -0.00005 0.00003 -0.00011 -0.00088 -0.00036 -0.00073 -0.00021 0.00027 0.00004 0.00013 -0.00010 0.00131 0.00146 0.00152 0.00146 0.00160 0.00166 0.00074 0.00079 0.00020 0.00025 -0.00003 -0.00002 0.00021 0.00022 0.00005 -0.00002 0.00000 -0.00006 -0.00014 -0.00007 -0.00014 -0.00008 0.00035 0.00035 0.00026 0.00047 0.00047 0.00038 3.58756 2.39628 2.69424 2.60809 1.93991 2.25458 2.70117 2.66849 2.89619 2.68394 2.66835 2.07202 2.79741 2.08748 2.09611 2.66427 2.06234 2.66821 2.06849 2.06973 2.89712 2.07689 2.07926 2.23928 2.05333 1.99046 2.07672 2.12701 2.07936 2.06527 2.12539 2.09252 2.11718 2.07587 2.09014 1.98417 1.90555 1.94788 1.88045 1.89031 1.84953 2.09211 2.07990 2.11117 2.08056 2.09698 2.10564 2.10722 2.07893 2.09704 2.20939 2.03131 2.04239 2.01664 1.85357 1.84514 1.90576 1.91605 1.92463 3.14842 3.13491 -3.04996 0.08891 0.10922 -3.03509 -0.01134 -3.13680 3.11319 -0.01227 -3.13293 0.01133 0.02363 -3.11530 -0.00792 3.13517 3.11912 -0.02097 -1.24342 2.93971 0.90094 1.91316 -0.18689 -2.22566 3.13725 -0.00786 -0.00710 3.13097 0.00018 -3.14014 3.14026 -0.00006 -0.00075 -3.13981 -3.13875 0.00537 0.00424 -3.13991 -3.13863 0.00041 3.01318 0.92593 -1.18598 -0.14287 -2.23012 1.94116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.007071 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.714043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 12 6 12 19 14 6 7 8 9 10 17 14 15 16 11 18 11 20 21 13 22 23 1.8984 1.2681 1.4257 1.3801 1.0266 1.1931 1.4294 1.4121 1.5326 1.4203 1.412 1.0965 1.4803 1.1047 1.1092 1.4099 1.0913 1.412 1.0946 1.0953 1.5331 1.099 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 6 6 7 3 3 5 5 5 10 5 5 5 14 14 15 6 6 11 7 7 11 9 9 10 2 2 3 1 1 1 12 12 22 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 19 19 7 8 8 5 9 9 10 17 17 14 15 16 15 16 16 11 18 18 11 20 20 10 21 21 3 13 13 12 22 23 22 23 23 128.2998 117.6446 114.0489 118.9877 121.8613 119.1456 118.3299 121.7745 119.8955 121.3031 118.9391 119.7577 113.6729 109.1862 111.6071 107.7507 108.3034 105.9689 119.8671 119.1703 120.9623 119.2092 120.1475 120.6433 120.7343 119.1148 120.1508 126.5855 116.3864 117.0221 115.5451 106.2033 105.7234 109.1886 109.7802 110.2715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 4 14 8 1 -1 180.3896 -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 12 12 19 19 6 6 19 19 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 5 5 5 5 17 17 6 6 18 18 7 7 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 9 5 9 2 13 2 13 3 9 3 9 10 17 10 17 14 15 16 14 15 16 11 18 11 18 11 20 11 20 10 21 10 21 9 21 9 21 1 22 23 1 22 -174.6356 5.2388 6.3685 -173.7571 -0.6548 -179.7229 178.3712 -0.6969 -179.4536 0.6695 1.3955 -178.4813 -0.4692 179.63 178.705 -1.1957 -71.318 168.3496 51.5333 109.5324 -10.8 -127.6163 179.7089 -0.4956 -0.4186 179.3769 0.012 -179.9157 179.9119 -0.0158 -0.0455 -179.8971 -179.8373 0.3111 0.2505 -179.8995 -179.8222 0.0278 172.6228 53.0318 -67.9663 -8.2125 -127.8035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.57279999999992 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757786 0.000000 3.027068 2.309634 0.000000 4.688706 6.229555 3.970063 0.000000 5.204743 4.270626 2.458823 3.471146 0.000000 4.375648 2.903363 1.436077 4.086157 1.417188 0.000000 6.526929 5.216673 3.735334 4.319682 1.401625 2.427361 0.000000 5.100023 5.080610 2.924882 2.609839 1.507733 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2.172372 3.912928 4.758751 1.091347 3.445604 2.182194 2.725035 4.234382 5.310285 5.589228 4.960002 5.009378 0.000000 2.371262 3.216853 1.026560 3.168632 2.606538 2.108264 4.010484 2.482286 3.389684 4.812250 4.554808 2.028115 2.531538 2.555780 3.575599 2.235745 4.706225 3.728571 0.000000 8.244475 6.360581 5.358707 6.482967 3.449811 3.933392 2.178174 4.717717 3.446186 1.094598 2.183412 6.326901 7.768221 5.611592 4.675174 5.446429 2.505977 4.354104 5.887959 0.000000 7.659999 4.680759 4.648143 7.010673 3.930096 3.436913 3.432062 5.462081 2.165635 2.178701 1.095254 5.106677 6.638691 6.229805 5.896998 5.960693 4.340570 2.504341 5.513913 2.520001 0.000000 2.444604 2.644057 3.242039 6.179764 5.623673 4.543537 6.905566 5.749790 5.100355 7.289268 6.492178 2.160094 1.099044 5.839548 6.793903 5.176264 7.770726 4.667426 3.363113 8.365567 7.101154 0.000000 2.438551 2.752476 3.149247 5.376033 5.533473 4.462782 6.819258 5.657935 5.043011 7.216429 6.434536 2.168607 1.100296 5.338704 6.755794 5.364745 7.678753 4.631795 3.200659 8.293915 7.056214 1.804578 0.000000 0.8154572 0.4443089 0.3061999 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= 163 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 28761 LenC2= 5201 LenP2D= 17586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.57D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.15625471820 -1030.00188791985 0.154366798349 -1030.30437989848 -0.302491978631 -1030.35176377348 -0.047383875002 -1030.39999541145 -0.048231637974 -1030.40168899991 -0.001693588460 -1030.40219915618 -0.000510156270 -1030.40229546886 -0.000096312675 -1030.40230662440 -0.000011155541 -1030.40234376275 -0.000037138350 -1030.40234340899 0.000000353755 -1030.40234394701 -0.000000538020 -1030.40234402977 -0.000000082752 -1030.40234405995 -0.000000030183 -1030.40234406135 -0.000000001403 -1030.40234406139 -0.000000000040 -1030.40234406142 -0.000000000030 -1030.40234406142 0.000000000003 -1030.40234406 18 1.026983197678e+03 -4.241831012359e+03 1.274382123980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47527900e-01 3.30575733e-01 1.29595249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003419719 -0.038354033 -0.026367662 0.009937083 0.070492592 0.001438275 -0.005658439 0.002541368 -0.000055759 0.018350762 -0.058791533 -0.061067921 -0.002783468 0.003727704 0.001107338 0.012257252 -0.006912721 0.002569663 -0.004717338 -0.003437210 0.001014465 -0.004133164 -0.001681193 0.021412274 0.011906054 0.009936514 -0.004606691 -0.010721795 0.005868357 -0.002624360 -0.002575907 0.008143399 -0.002781254 -0.013789180 -0.062513988 0.003076972 0.014801904 0.029384141 0.026795409 -0.013868512 0.045363921 0.054785824 0.006476432 0.001932704 -0.006283151 -0.001430109 -0.001912988 -0.005588498 -0.002463572 -0.002735625 0.001421299 -0.003819448 -0.003399868 0.001209686 0.005372510 0.000663624 -0.000696166 -0.004178343 0.001597884 -0.000424035 0.000107886 0.002740660 -0.001148042 -0.002443698 0.000220997 -0.003406349 -0.010046627 -0.002874707 0.000218685 0.070492592 0.019985297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.42161650524 -1030.42162631037 -0.000009805137 -1030.42162628094 0.000000029433 -1030.42162636047 -0.000000079525 -1030.42162639696 -0.000000036496 -1030.42162639932 -0.000000002363 -1030.42162639939 -0.000000000068 -1030.42162639944 -0.000000000045 -1030.42162639945 -0.000000000009 -1030.42162640 9 1.026275246128e+03 -4.227736730530e+03 1.267700342734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V V -100.717350 -18.767283 -14.066945 -14.028614 -10.036599 -9.983138 -9.976731 -9.971567 -9.963582 -9.947842 -9.927788 -9.922390 -9.921145 -9.917503 -9.195904 -7.021454 -7.008671 -7.007424 -0.980465 -0.892073 -0.851172 -0.804216 -0.788429 -0.746375 -0.703691 -0.675567 -0.661108 -0.600595 -0.571925 -0.535660 -0.518040 -0.480149 -0.463156 -0.453702 -0.449219 -0.440879 -0.413098 -0.401684 -0.394084 -0.392375 -0.383328 -0.371832 -0.341063 -0.338468 -0.329662 -0.313807 -0.305781 -0.302539 -0.294102 -0.290840 -0.276073 -0.244109 -0.232312 -0.218723 -0.077039 -0.058999 -0.055329 -0.026266 -0.024008 -0.020225 0.037725 0.074594 0.080147 0.089737 0.104973 0.116265 0.119059 0.126111 0.128615 0.147368 0.155416 0.160247 0.165365 0.175774 0.180487 0.185265 0.217848 0.231787 0.239685 0.256473 0.261623 0.264162 0.267644 0.278655 0.287374 0.295049 0.310721 0.321237 0.326196 0.334345 0.341133 0.354460 0.355320 0.364954 0.377799 0.381903 0.396766 0.398046 0.409802 0.425864 0.443760 0.448249 0.451608 0.465333 0.487650 0.496821 0.526012 0.535790 0.572577 0.573515 0.580139 0.604486 0.615034 0.624226 0.649204 0.653136 0.668920 0.685852 0.694609 0.722770 0.741576 0.775771 0.781051 0.796270 0.830053 0.858757 0.876504 0.899982 0.925588 0.930204 0.960694 0.989591 1.005924 1.026112 1.032769 1.055139 1.073267 1.109923 1.138624 1.180092 1.214880 1.227718 1.307258 1.328217 1.360106 1.397797 1.461956 1.666455 5.875634 5.896025 5.912165 8.682938 22.273747 22.376846 22.487577 22.536093 22.555549 22.567320 22.607997 22.642368 22.673072 22.763318 31.463840 31.487590 41.519613 217.562621 137.017084 29.117351 22.044173 22.047862 15.957836 15.956141 15.956200 15.956267 15.949395 15.955178 15.954859 15.955512 15.955817 15.954028 21.398523 20.480294 20.496556 20.498531 2.452542 2.098103 2.208312 1.827299 2.272198 1.515455 1.863482 1.703065 1.957924 1.586542 1.490007 1.629956 1.348355 1.381147 1.278866 1.402661 1.277130 1.250752 1.427284 1.351999 1.259135 1.733525 1.336690 2.305354 1.421568 1.361168 1.396680 1.947388 1.453798 1.512708 2.145449 1.873826 2.247673 1.187019 2.425665 1.555293 1.827429 1.456135 2.540560 1.759822 1.821521 1.836954 1.489537 1.475913 1.764614 1.325408 1.497569 1.502189 1.298503 1.219789 1.271963 1.362977 1.307917 1.565795 1.453235 1.832341 1.513165 1.570317 1.110571 1.472752 1.291684 1.340865 1.391439 1.395121 1.349827 1.454749 1.522973 1.352974 2.040212 1.770550 1.820780 1.627373 1.869687 1.622013 1.854340 1.977267 1.814363 1.920630 1.557898 1.717595 2.140014 1.667673 2.163533 1.804583 1.729838 2.023570 2.308277 2.532962 2.332012 2.164705 2.181560 2.502182 2.121804 3.370248 2.419193 2.207691 2.190198 2.184881 2.440868 3.111881 2.586787 2.495383 2.993966 2.645917 3.278171 2.791702 2.999477 3.076923 3.098387 3.116186 2.998560 2.884946 3.094350 2.978417 3.112916 3.006477 2.978939 2.625014 2.796187 2.804427 2.626405 3.000638 2.852720 2.690669 3.814324 3.050601 2.936352 3.432386 3.272502 5.012959 16.518187 16.567274 16.520195 34.784244 57.411888 57.408431 57.414870 57.403999 57.386608 57.405954 57.390220 57.394872 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97433 1.01161 1.08596 0.92669 1.80108 1.78444 1.80159 0.22773 0.22912 0.22784 0.89790 0.68595 0.90394 0.95886 0.62838 0.95108 1.13254 0.85916 0.97591 0.86582 1.29338 1.03587 1.04107 0.42975 0.22655 0.38144 1.15912 0.83112 0.82354 0.74230 0.96908 1.01695 1.14118 0.09465 0.20030 0.46523 1.16046 0.82959 0.95625 0.75180 0.85017 0.90705 0.94471 0.21026 0.19638 0.18943 1.17434 0.81398 0.74922 0.39094 0.92107 0.85360 0.82027 -0.12693 -0.09490 0.18477 1.17438 0.81398 0.76159 0.35940 0.82006 0.92779 0.82562 -0.07891 -0.10927 0.18180 1.17440 0.81406 0.75426 0.54638 0.92053 0.91840 0.77380 0.11606 0.11715 0.24090 1.17419 0.81418 0.72167 0.72284 0.95352 0.87110 0.88628 0.26459 0.08372 0.14306 1.17435 0.81404 0.75275 0.55647 0.96123 0.89682 0.76787 0.09659 0.09591 0.22427 1.17440 0.81416 0.75468 0.52620 0.93815 0.90065 0.77095 0.11878 0.02189 0.22621 1.17442 0.81411 0.75578 0.54817 0.91230 0.93142 0.75940 -0.03939 0.14252 0.23280 1.17452 0.81420 0.79269 0.22148 0.87448 0.86343 0.75134 0.09026 0.01836 0.14663 1.17447 0.81399 0.73462 0.84307 0.92969 0.70161 0.96591 0.19206 0.07008 0.25105 1.17465 0.81380 0.78578 0.32817 0.79975 0.84088 0.86372 0.21057 0.16964 0.15060 0.50404 0.22350 0.50266 0.22432 0.51591 0.25107 0.50517 0.18678 0.48494 0.17342 0.51500 0.24985 0.51483 0.25036 0.50385 0.19723 0.50356 0.19479 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.064362 -0.241502 -0.443482 0.003894 0.313638 0.323588 -0.375929 -0.635151 -0.340319 -0.246076 -0.231536 0.252607 -0.676550 -0.137547 0.272457 0.273025 0.233020 0.308041 0.341647 0.235155 0.234811 0.298918 0.301653 0.00000 -8.35625550e-01 4.26615572e-01 9.70024818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1239 1.0843 2.4656 3.4302 -76.4821 -101.5064 -91.3826 -1.8606 -1.7682 -9.0307 13.3083 -11.7160 -1.5922 -1.8606 -1.7682 -9.0307 -74.2180 103.1958 -49.9619 -59.8607 12.9965 -17.6691 -14.7584 20.0995 -1.9476 15.3883 -2323.5446 -1877.3637 -314.3035 235.8031 -181.4552 198.1079 -37.6299 -187.5432 64.2775 -764.0421 -485.9544 -375.5968 29.1379 -70.2455 99.9375 0 -1030.4216264 6.577E-9 1.25E-5 9.8943595,-8.7105787,-1.1837808,-1.3833296,-1.3145892,-6.7141267 C01 [X(C10H9Cl1N2O1)] -0.8356256 0.4266156 0.9700248 @ -0.000010409 -0.000018399 -0.000008681 0.000007561 -0.000024156 -0.000004182 0.000009381 -0.000009617 0.000019293 0.000011476 -0.000022506 -0.000026913 0.000001646 -0.000007425 -0.000000608 0.000000212 0.000003725 -0.000032868 0.000005526 0.000005931 0.000024241 0.000009533 -0.000007026 -0.000024887 0.000007050 -0.000006583 0.000020630 0.000001980 0.000006889 -0.000006449 -0.000007835 0.000003806 0.000009189 0.000007303 0.000029058 -0.000009938 -0.000024281 0.000004889 -0.000004322 -0.000030228 0.000021991 0.000026441 -0.000003027 -0.000000097 -0.000004338 -0.000003227 0.000001703 0.000010366 -0.000000435 0.000001650 -0.000001010 -0.000000770 0.000001079 -0.000002803 0.000001345 0.000002445 0.000012532 0.000001463 0.000005084 0.000008494 0.000001905 0.000002553 0.000004861 0.000005672 0.000003791 -0.000005124 0.000008158 0.000001217 -0.000003924 199.57279999999992 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287264 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13097.inp" -scrdir="/scratch/" chk=000287264-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 000287264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000062 0.000027 0.041641 0.007661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.3395309733 166 384 166 54 54 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 23 23 23 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 0 199.57279999999992 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.072128 0.000000 3.024880 2.366206 0.000000 4.317514 6.013425 3.880273 0.000000 4.940992 4.427227 2.451534 3.572439 0.000000 4.388102 3.021265 1.425748 4.103355 1.429365 0.000000 6.352444 5.397988 3.739869 4.509320 1.412108 2.448157 0.000000 4.446598 5.233532 2.915493 2.673376 1.532591 2.589331 2.539869 0.000000 5.494704 2.917501 2.486471 5.336656 2.466566 1.420277 2.821637 3.885257 0.000000 7.163499 5.349197 4.264198 5.651864 2.461669 2.838805 1.412023 3.852391 2.452772 0.000000 6.787688 4.267187 3.765978 5.992234 2.834863 2.449341 2.435844 4.366861 1.409869 1.411967 0.000000 2.909355 1.268080 1.380115 4.936494 3.771957 2.525181 4.965597 4.275062 3.033348 5.248753 4.440070 0.000000 1.898366 2.384644 2.485525 5.183914 4.906946 3.864830 6.224382 5.004672 4.553021 6.678057 5.954138 1.533126 0.000000 4.164402 5.520801 3.218832 1.193078 2.522315 3.249674 3.521336 1.480329 4.556734 4.752349 5.163740 4.458133 4.926126 0.000000 5.421684 6.261913 3.985990 3.187925 2.163757 3.473672 2.599126 1.104650 4.623253 4.006222 4.824083 5.348638 6.086101 2.099694 0.000000 3.836807 5.081264 2.815113 3.203654 2.197983 2.871537 3.323802 1.109197 4.219606 4.540116 4.886600 4.039883 4.571759 2.110216 1.767698 0.000000 6.969313 6.437435 4.615509 4.630613 2.166723 3.439266 1.096463 2.715762 3.918098 2.175527 3.430545 5.911498 7.072334 3.664407 2.315075 3.564122 0.000000 5.513234 2.181113 2.715383 5.985455 3.450427 2.172373 3.912928 4.758751 1.091348 3.445605 2.182194 2.725034 4.234382 5.310285 5.589228 4.960002 5.009378 0.000000 2.371262 3.216853 1.026559 3.168633 2.606537 2.108263 4.010483 2.482286 3.389683 4.812250 4.554807 2.028116 2.531538 2.555779 3.575598 2.235744 4.706225 3.728570 0.000000 8.244474 6.360580 5.358707 6.482966 3.449811 3.933392 2.178173 4.717717 3.446185 1.094598 2.183412 6.326900 7.768221 5.611591 4.675174 5.446428 2.505977 4.354104 5.887958 0.000000 7.659999 4.680759 4.648143 7.010674 3.930096 3.436913 3.432062 5.462081 2.165635 2.178701 1.095255 5.106676 6.638691 6.229805 5.896998 5.960693 4.340570 2.504341 5.513913 2.520000 0.000000 2.444605 2.644058 3.242039 6.179764 5.623673 4.543538 6.905566 5.749791 5.100355 7.289268 6.492178 2.160094 1.099044 5.839547 6.793903 5.176264 7.770726 4.667427 3.363114 8.365567 7.101155 0.000000 2.438551 2.752476 3.149247 5.376033 5.533472 4.462782 6.819258 5.657935 5.043010 7.216429 6.434536 2.168607 1.100296 5.338704 6.755794 5.364744 7.678753 4.631795 3.200659 8.293914 7.056214 1.804577 0.000000 C10H9ClN2O 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 0 199.57279999999992 AuxInfo=1/0/N:10,11,7,9,8,14,13,5,6,12,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.2,8.3,9.3,10.3,12.1,14.1/rA:23ClO1NN1C3C3C3CC3C3C3C3CC2HHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s9s10;s2s3;s1s12;s4s8;s8;s8;s7;s9;s3;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8154572 0.4443089 0.3062000 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= 28761 LenC2= 5201 LenP2D= 17586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.57D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.17655884885 -1029.76405077169 0.412508077164 -1030.19462484826 -0.430574076570 -1030.37060152506 -0.175976676800 -1030.38879288219 -0.018191357137 -1030.41893398032 -0.030141098126 -1030.42109467776 -0.002160697437 -1030.42147374859 -0.000379070830 -1030.42155665148 -0.000082902893 -1030.42156561624 -0.000008964758 -1030.42156764603 -0.000002029788 -1030.42163923622 -0.000071590197 -1030.42163936797 -0.000000131748 -1030.42163927376 0.000000094214 -1030.42163939731 -0.000000123553 -1030.42163941432 -0.000000017006 -1030.42163941459 -0.000000000274 -1030.42163941465 -0.000000000064 -1030.42163941468 -0.000000000027 -1030.42163941467 0.000000000010 -1030.42163941 20 1.026275218873e+03 -4.227736699669e+03 1.267700310408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 3.27D+02 1.22D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.26D+02 2.29D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 7.11D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 7.40D-04 3.51D-03. 57 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.86D-07 4.01D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.58D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 1.98D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.588 4.730 144.294 5.969 -8.106 73.434 299.233 7.968 301.447 19.301 -26.125 134.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1054S 2018-04-15T14:22:17.000+02:00 -100.71734 -18.76728 -14.06695 -14.02862 -10.03660 -9.98314 -9.97673 -9.97157 -9.96360 -9.94785 -9.92779 -9.92239 -9.92114 -9.91750 -9.19590 -7.02145 -7.00866 -7.00742 -0.98046 -0.89207 -0.85118 -0.80421 -0.78843 -0.74638 -0.70369 -0.67557 -0.66111 -0.60060 -0.57193 -0.53566 -0.51804 -0.48015 -0.46315 -0.45370 -0.44922 -0.44088 -0.41310 -0.40169 -0.39409 -0.39237 -0.38333 -0.37183 -0.34106 -0.33847 -0.32966 -0.31381 -0.30579 -0.30255 -0.29410 -0.29084 -0.27607 -0.24411 -0.23231 -0.21873 -0.07704 -0.05900 -0.05533 -0.02627 -0.02401 -0.02023 0.03772 0.07460 0.08014 0.08973 0.10497 0.11626 0.11906 0.12610 0.12862 0.14734 0.15542 0.16024 0.16538 0.17576 0.18048 0.18526 0.21785 0.23178 0.23967 0.25643 0.26161 0.26417 0.26763 0.27865 0.28731 0.29507 0.31067 0.32123 0.32619 0.33435 0.34114 0.35448 0.35532 0.36496 0.37782 0.38193 0.39678 0.39818 0.40981 0.42588 0.44375 0.44825 0.45163 0.46534 0.48767 0.49683 0.52600 0.53580 0.57256 0.57352 0.58015 0.60449 0.61504 0.62421 0.64920 0.65314 0.66887 0.68585 0.69461 0.72276 0.74156 0.77579 0.78105 0.79627 0.83003 0.85875 0.87649 0.89998 0.92557 0.93020 0.96069 0.98954 1.00590 1.02614 1.03272 1.05514 1.07326 1.10994 1.13860 1.18005 1.21489 1.22771 1.30723 1.32823 1.36010 1.39783 1.46199 1.66645 5.87562 5.89603 5.91217 8.68295 22.27374 22.37685 22.48757 22.53609 22.55555 22.56732 22.60798 22.64237 22.67307 22.76332 31.46383 31.48758 41.51961 217.56263 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.064383 -0.241534 -0.443594 0.004014 0.313588 0.323597 -0.375850 -0.635066 -0.340311 -0.246117 -0.231523 0.252723 -0.676556 -0.137728 0.272472 0.273034 0.232985 0.308019 0.341686 0.235174 0.234795 0.298916 0.301656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C C C C C C -0.064383 -0.241534 -0.101907 0.004014 0.313588 0.323597 -0.142865 -0.089560 -0.032291 -0.010942 0.003272 0.252723 -0.075983 -0.137728 0.00000 -7.87216084e-01 -5.56052672e-02 -1.09476668e+00 1.72587773e+02 4.73013054e+00 1.44294075e+02 5.96895819e+00 -8.10593314e+00 7.34335140e+01 -5.5721 -2.3203 0.0010 0.0015 0.0025 8.0165 25.2137 45.3486 74.0208 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 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 25.1915 45.3436 74.0202 82.7565 93.0793 102.4133 186.8900 203.8875 263.3599 296.8682 363.0005 374.3714 390.0407 423.6344 456.4808 487.8961 527.9213 572.7643 617.9534 642.0963 683.1541 702.7487 742.9483 771.9291 805.5304 846.4670 887.7855 906.3015 915.9702 925.6517 948.6194 963.5065 1002.1073 1048.7075 1102.9404 1150.3438 1177.1464 1183.4195 1194.2528 1213.6390 1257.3344 1272.5514 1293.9513 1313.6047 1383.7750 1418.9747 1445.2299 1453.0107 1482.1401 1535.3815 1599.5101 1615.6236 1617.4050 2195.9723 2979.7389 3053.1248 3070.0915 3127.5668 3144.0051 3153.8190 3166.8611 3193.3702 3460.9045 9.6120 9.5082 4.4669 3.9329 5.5520 6.5218 4.7757 6.9055 5.8220 4.3787 4.1321 7.2655 3.9768 5.8570 3.9457 5.0965 3.5453 3.0968 5.4902 5.8341 6.4484 1.2809 3.1520 1.3787 4.1824 4.7151 1.4714 1.7317 2.3683 3.1765 5.1549 1.4249 1.3188 2.1883 2.2823 1.1144 1.1565 1.1823 1.7075 3.4115 1.1937 1.5411 1.8932 1.5183 6.7380 1.1010 2.5175 1.2353 1.9297 2.2494 6.6941 3.7041 7.4194 12.4058 1.0649 1.0941 1.0568 1.0883 1.0900 1.1090 1.0982 1.0955 1.0762 0.0036 0.0115 0.0144 0.0159 0.0283 0.0403 0.0983 0.1691 0.2379 0.2274 0.3208 0.6000 0.3565 0.6193 0.4844 0.7148 0.5822 0.5986 1.2352 1.4172 1.7731 0.3727 1.0251 0.4840 1.5990 1.9905 0.6833 0.8380 1.1707 1.6036 2.7331 0.7794 0.7803 1.4180 1.6358 0.8689 0.9442 0.9756 1.4349 2.9606 1.1119 1.4704 1.8676 1.5436 7.6017 1.3061 3.0981 1.5366 2.4976 3.1243 10.0906 5.6966 11.4355 35.2477 5.5706 6.0087 5.8686 6.2721 6.3480 6.4994 6.4895 6.5819 7.5946 0.6330 4.1257 14.6395 1.8952 3.7651 1.7611 1.4197 6.8491 5.3190 3.7285 0.7812 1.5178 5.7408 1.8773 12.3878 16.7623 3.9633 2.2594 8.2979 0.9563 72.0257 54.9925 0.8590 99.8663 3.1130 0.9456 2.7925 9.1374 1.0916 3.6250 2.6143 3.6317 2.0303 10.9110 2.9427 1.5754 0.2159 2.0378 6.9374 12.5384 17.7420 2.4979 19.9639 24.9467 42.6692 30.5900 70.7292 33.0489 11.2136 396.7489 175.4367 41.9391 59.8670 5.8934 6.8666 2.0802 3.1902 6.4467 13.0937 0.4605 19.9924 7.7629 76.5116 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.06 0.32 -0.02 -0.08 -0.35 0.00 -0.02 -0.02 0.05 0.12 -0.25 -0.01 -0.02 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.08 -0.01 -0.05 -0.12 0.00 0.00 0.09 -0.01 0.01 0.16 0.00 0.01 0.16 -0.01 -0.05 -0.18 0.00 -0.07 -0.15 0.02 0.04 -0.19 -0.02 -0.08 -0.16 -0.03 -0.13 -0.12 -0.01 -0.01 0.06 0.00 0.00 0.08 0.00 0.00 0.12 -0.01 0.02 0.22 0.00 0.02 0.22 -0.04 0.12 -0.35 0.03 -0.35 -0.21 -0.08 0.13 0.06 0.01 0.07 0.08 -0.06 0.03 -0.03 0.54 -0.34 -0.16 -0.08 0.00 0.02 -0.05 0.00 -0.03 -0.08 -0.03 0.02 -0.10 0.01 0.02 -0.03 -0.02 -0.07 -0.05 -0.05 -0.02 -0.03 -0.05 -0.07 -0.03 0.07 0.04 -0.04 0.12 0.08 0.23 -0.17 -0.07 -0.16 0.10 0.29 -0.30 0.07 -0.17 -0.10 -0.03 0.06 -0.01 -0.02 -0.10 -0.08 0.04 -0.04 -0.06 -0.08 -0.02 -0.01 -0.07 -0.10 0.01 0.12 0.11 -0.07 0.16 0.10 0.00 0.03 0.08 0.01 0.04 0.30 0.01 -0.04 -0.21 -0.06 -0.06 0.05 0.01 0.00 -0.06 0.01 -0.02 -0.12 0.01 0.03 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