Gaussian 09 GINC-KIMIK2035 CBGUSER 000293576 EM64L-G09RevD.01 23-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 165.53339999999997 0 1 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4812.inp" -scrdir="/scratch/" chk=000293576.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 000293576 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 5 6 7 6 12 13 14 15 8 16 17 9 18 19 11 20 21 22 23 1.7864 1.3893 1.4513 1.2055 1.4948 1.4957 1.4862 1.5134 1.0904 1.0943 1.0938 1.0904 1.5354 1.1151 1.1134 1.4979 1.1142 1.1147 1.5212 1.1053 1.1089 1.1058 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 6 4 4 6 6 12 4 4 5 5 14 4 4 4 8 8 16 7 7 7 9 9 18 2 2 3 2 2 2 11 11 20 1 1 1 10 10 22 2 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 7 12 13 12 13 13 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 3 8 8 11 20 21 20 21 21 10 22 23 22 23 23 117.4177 116.9418 117.4817 121.475 114.8232 120.3185 120.3434 111.3693 114.9603 121.3906 120.2993 120.2422 111.442 108.0049 107.03 115.0541 110.201 109.9885 106.4829 110.9969 110.8657 110.4888 109.0457 111.0307 104.2114 121.6391 107.9116 130.4361 107.3706 102.9774 109.7962 112.7532 112.629 110.7884 108.0612 108.4408 107.472 112.1107 111.7756 108.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 7 7 5 5 5 6 6 6 12 12 13 13 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 8 11 20 21 12 13 14 15 8 16 17 8 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 -10.5162 170.6791 -93.4685 147.3252 29.2878 -1.1056 -140.0357 141.0421 1.8967 -158.0959 83.2644 -34.8183 -88.7318 152.6285 34.5458 -146.0811 0.0963 0.1646 146.3419 176.5532 55.1968 -59.8213 -66.849 171.7946 56.7766 50.251 -71.1054 173.8766 158.7612 -19.9017 -78.8202 102.517 35.4464 -143.2165 58.1162 177.5631 -59.9399 170.8438 -69.7093 52.7877 -62.8716 56.5753 179.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 4465 NPrTT= 22002 LenC2= 4072 LenP2D= 13592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.89D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00136 0.00294 0.00441 0.00577 0.02132 0.02447 0.03467 0.03690 0.03877 0.04272 0.04458 0.04645 0.04661 0.04829 0.05474 0.05526 0.05625 0.05803 0.06050 0.08729 0.09248 0.10750 0.11592 0.12040 0.12440 0.13224 0.13439 0.14745 0.15555 0.15887 0.16300 0.17733 0.20952 0.22068 0.22493 0.23012 0.23606 0.25519 0.26479 0.27258 0.28802 0.29544 0.30106 0.31626 0.32028 0.32102 0.32255 0.32307 0.32482 0.32832 0.32972 0.33067 0.33226 0.33708 0.34076 0.34317 0.34415 0.34768 0.34872 0.39035 0.53852 0.87623 RFO step: Lambda=-6.95311313D-09. 1 2 0.00074079 0.00000062 0.00000038 0.00000002 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 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.56228 2.65769 2.80024 2.36326 2.84751 2.85647 2.81310 2.87616 2.07719 2.06777 2.06784 2.07803 2.90498 2.08712 2.10928 2.86254 2.09041 2.09089 2.86882 2.09359 2.08552 2.08049 2.07778 2.04615 2.01966 2.01926 2.06349 2.01411 2.04317 2.09817 2.00689 2.01489 2.06156 2.09897 2.04250 2.00937 1.89341 1.88460 1.97729 1.91686 1.91864 1.87235 1.96536 1.94000 1.91082 1.89699 1.89971 1.84681 2.14922 1.91863 2.21532 1.89116 1.87471 1.91496 1.90908 1.96806 1.90357 1.93991 1.84820 1.84594 1.93633 1.95408 1.93463 -0.04363 3.10436 -2.45117 1.77134 -0.29566 -0.00497 -2.47950 2.47974 0.00229 -2.76152 1.44508 -0.62598 -1.57366 2.63294 0.56188 -2.58205 0.00389 -0.00186 2.58408 -3.07212 1.07775 -0.95628 -1.01598 3.13389 1.09986 1.04023 -1.09308 -3.12711 -3.08754 0.06075 -0.93015 2.21814 1.07347 -2.06142 1.24632 -2.98529 -0.81386 -2.99821 -0.94664 1.22479 -0.87687 1.17470 -2.93705 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00008 0.00000 0.00002 -0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00087 0.00091 0.00091 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00015 -0.00010 -0.00008 -0.00017 -0.00012 -0.00010 -0.00018 -0.00013 -0.00011 -0.00124 -0.00121 -0.00131 -0.00128 -0.00134 -0.00131 0.00002 0.00003 0.00000 -0.00005 -0.00004 -0.00007 -0.00002 -0.00001 -0.00004 -0.00009 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00007 0.00004 0.00000 0.00004 0.00007 -0.00006 -0.00005 0.00001 0.00005 0.00002 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00005 0.00007 -0.00002 0.00009 -0.00002 -0.00002 -0.00012 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00003 0.00000 -0.00004 -0.00003 -0.00015 -0.00017 0.00090 0.00091 0.00089 0.00006 -0.00012 0.00004 -0.00012 -0.00013 -0.00018 -0.00010 -0.00014 -0.00019 -0.00012 0.00017 0.00001 -0.00002 -0.00018 -0.00022 -0.00023 -0.00013 -0.00019 -0.00020 -0.00010 -0.00023 -0.00024 -0.00014 -0.00049 -0.00051 -0.00048 -0.00050 -0.00063 -0.00065 -0.00014 -0.00008 -0.00015 -0.00015 -0.00009 -0.00016 -0.00014 -0.00008 -0.00014 -0.00012 -0.00003 -0.00006 0.00001 0.00004 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00012 0.00004 -0.00003 0.00003 0.00007 -0.00005 -0.00005 0.00001 0.00004 0.00003 -0.00005 -0.00006 0.00002 0.00000 -0.00003 0.00002 0.00007 0.00001 -0.00008 0.00005 -0.00006 0.00017 -0.00002 0.00001 -0.00016 0.00005 -0.00004 -0.00001 0.00006 -0.00008 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00006 0.00004 -0.00001 -0.00005 -0.00004 -0.00017 -0.00016 0.00178 0.00182 0.00181 0.00001 -0.00015 0.00003 -0.00013 -0.00013 -0.00020 -0.00010 -0.00016 -0.00023 -0.00013 0.00014 -0.00001 -0.00003 -0.00018 -0.00037 -0.00034 -0.00021 -0.00036 -0.00033 -0.00020 -0.00041 -0.00037 -0.00024 -0.00172 -0.00171 -0.00179 -0.00177 -0.00198 -0.00196 -0.00012 -0.00005 -0.00015 -0.00020 -0.00013 -0.00023 -0.00016 -0.00009 -0.00019 3.56216 2.65766 2.80018 2.36327 2.84755 2.85648 2.81315 2.87613 2.07719 2.06777 2.06784 2.07803 2.90492 2.08711 2.10927 2.86255 2.09044 2.09089 2.86884 2.09359 2.08552 2.08050 2.07778 2.04627 2.01970 2.01923 2.06352 2.01418 2.04312 2.09812 2.00690 2.01493 2.06159 2.09892 2.04244 2.00940 1.89341 1.88457 1.97731 1.91692 1.91865 1.87228 1.96541 1.93993 1.91100 1.89697 1.89972 1.84665 2.14926 1.91859 2.21531 1.89122 1.87463 1.91496 1.90906 1.96806 1.90362 1.93992 1.84826 1.84598 1.93632 1.95403 1.93459 -0.04380 3.10420 -2.44939 1.77316 -0.29386 -0.00496 -2.47965 2.47977 0.00216 -2.76166 1.44488 -0.62608 -1.57383 2.63271 0.56175 -2.58191 0.00387 -0.00189 2.58389 -3.07250 1.07742 -0.95649 -1.01635 3.13357 1.09966 1.03982 -1.09345 -3.12736 -3.08926 0.05904 -0.93194 2.21637 1.07150 -2.06338 1.24620 -2.98535 -0.81401 -2.99841 -0.94677 1.22457 -0.87703 1.17461 -2.93724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004542 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308214e-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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 5 6 7 6 12 13 14 15 8 16 17 9 18 19 11 20 21 22 23 1.8851 1.4064 1.4818 1.2506 1.5068 1.5116 1.4886 1.522 1.0992 1.0942 1.0943 1.0996 1.5372 1.1045 1.1162 1.5148 1.1062 1.1065 1.5181 1.1079 1.1036 1.1009 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 6 4 4 6 6 12 4 4 5 5 14 4 4 4 8 8 16 7 7 7 9 9 18 2 2 3 2 2 2 11 11 20 1 1 1 10 10 22 2 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 7 12 13 12 13 13 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 3 8 8 11 20 21 20 21 21 10 22 23 22 23 23 117.2355 115.7179 115.6949 118.2295 115.3999 117.0649 120.2165 114.9864 115.4446 118.1187 120.2621 117.0267 115.1286 108.4845 107.9794 113.2906 109.8277 109.93 107.278 112.6071 111.1537 109.4822 108.6893 108.8452 105.8142 123.1411 109.9293 126.9284 108.3555 107.4132 109.7189 109.3823 112.7618 109.0666 111.1487 105.8939 105.7644 110.9436 111.9607 110.846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 7 7 7 7 5 5 5 6 6 6 12 12 13 13 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 2 2 2 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 8 11 20 21 12 13 14 15 8 16 17 8 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 -2.4997 177.8668 -140.4417 101.4905 -16.9403 -0.2846 -142.065 142.0788 0.1312 -158.2237 82.7972 -35.8658 -90.1644 150.8565 32.1935 -147.9407 0.2227 -0.1067 148.0567 -176.0198 61.7506 -54.7908 -58.2116 179.5588 63.0174 59.6007 -62.6289 -179.1703 -176.903 3.4809 -53.2937 127.0902 61.5055 -118.1106 71.4089 -171.0447 -46.6306 -171.7849 -54.2386 70.1756 -50.2411 67.3052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.53339999999997 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934213 0.000000 2.969706 2.267228 0.000000 6.045487 4.762246 4.345866 0.000000 7.071796 6.115249 5.313054 1.494804 0.000000 6.224877 5.577725 5.074078 1.495703 1.513375 0.000000 4.974137 3.669040 2.903747 1.486189 2.540927 2.549013 0.000000 3.936545 2.335286 2.457471 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0.000000 4.049047 1.406390 1.250585 3.821492 5.047894 4.661724 2.539290 1.514789 0.000000 2.814814 1.481823 2.781890 6.216547 7.484656 6.933594 5.000907 3.778677 2.466017 0.000000 1.885078 2.432550 4.094141 7.145692 8.404767 7.628208 6.048071 4.722819 3.632682 1.518113 0.000000 8.189296 6.389090 5.200194 2.246263 1.099203 2.246584 2.698608 4.146211 5.138654 7.566140 8.527133 0.000000 9.195347 7.042267 6.258774 2.209600 1.094218 2.278173 3.426753 4.651849 5.937627 8.377096 9.329551 1.849775 0.000000 7.772037 6.086193 6.096660 2.214394 2.278704 1.094252 3.430588 3.917490 5.364504 7.513856 8.096621 3.169047 2.624139 0.000000 6.619993 5.360241 5.009005 2.249642 2.246496 1.099648 2.700961 3.335822 4.489708 6.635536 7.213178 2.521824 3.169008 1.851642 0.000000 6.647620 4.088724 2.803771 2.109701 2.959116 3.410773 1.104454 2.175942 2.779414 5.175390 6.411769 2.986686 3.659850 4.283299 3.696575 0.000000 5.834079 4.070998 2.864003 2.185373 2.704531 2.688295 1.116185 2.186040 2.796725 5.145774 6.109253 2.474212 3.743396 3.722682 2.441166 1.788288 0.000000 4.552448 2.589604 3.198223 2.734821 3.999927 3.074564 2.194113 1.106199 2.142930 3.997766 4.606036 4.399564 4.874551 3.530813 2.913464 3.102982 2.556976 0.000000 5.572723 2.655843 3.156810 2.653135 4.147120 3.695561 2.172995 1.106452 2.145131 4.069240 5.030830 4.675892 4.782892 4.093677 3.996275 2.527160 3.099557 1.764941 0.000000 3.795275 2.098996 3.294856 6.693778 8.024614 7.573441 5.516224 4.297256 3.040503 1.107881 2.156016 8.156355 8.838282 8.121528 7.403285 5.522320 5.816021 4.673195 4.342688 0.000000 2.954625 2.125396 2.337167 6.324158 7.454526 7.039367 4.966532 4.007740 2.529153 1.103608 2.195232 7.375305 8.392565 7.748738 6.661280 5.052719 4.923265 4.326928 4.498095 1.801155 0.000000 2.429470 3.398306 4.807518 8.173976 9.421014 8.693554 7.017732 5.737311 4.537226 2.170624 1.100949 9.494609 10.351022 9.187059 8.261524 7.297561 7.046094 5.685452 6.024899 2.467537 2.598966 0.000000 2.426657 2.605518 4.690026 7.158842 8.490655 7.598154 6.236426 4.784946 3.967028 2.182210 1.099512 8.747965 9.359016 7.925563 7.258431 6.675670 6.431007 4.542012 4.917103 2.585593 3.108018 1.811781 0.000000 1.9271790 0.3207489 0.2962666 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22002 LenC2= 3996 LenP2D= 13311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.93D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -938.242353047366 -938.225208600595 0.017144446771 -938.360820014915 -0.135611414320 -938.370667430502 -0.009847415588 -938.433654172078 -0.062986741576 -938.435342801891 -0.001688629814 -938.435452279853 -0.000109477962 -938.435472304516 -0.000020024663 -938.435577198960 -0.000104894444 -938.435577186549 0.000000012411 -938.435577396526 -0.000000209977 -938.435577440965 -0.000000044439 -938.435577457427 -0.000000016462 -938.435577459393 -0.000000001966 -938.435577459381 0.000000000012 -938.435577459392 -0.000000000011 -938.435577459 16 9.354345252883e+02 -3.630854249969e+03 1.047166162415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25812763e-01 1.57761091e-01 -3.60896530e-01 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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010448237 0.022004865 0.033501752 -0.000789003 0.007719609 -0.020779631 -0.005762504 -0.039045570 0.055402332 0.004655554 -0.006739816 -0.000650632 -0.011757500 -0.001158115 -0.004905042 -0.002650241 0.010860895 -0.002855117 -0.003621886 -0.003147558 -0.004185199 -0.011238284 0.003796078 -0.004741598 -0.005485286 0.025328109 -0.047879915 0.007288447 -0.008803054 -0.006705874 0.025565866 -0.005406936 -0.022104992 0.006471217 -0.001751954 0.006666460 -0.000717272 0.002570600 -0.001824741 -0.002424822 -0.000220515 -0.002334481 0.004179851 -0.004832801 0.007080462 0.001551971 0.005240468 0.001051570 -0.001323856 0.002585379 0.001275514 -0.000107486 -0.004088922 0.002708234 0.001652248 -0.002432260 0.007386684 0.006011579 0.000164627 0.004425611 0.002398795 0.003026720 -0.000537098 -0.002273735 -0.001164500 -0.001303047 -0.001175416 -0.004505347 0.001308748 0.055402332 0.013268237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.452747133613 -938.452766861822 -0.000019728209 -938.452766973721 -0.000000111899 -938.452766967121 0.000000006600 -938.452767039803 -0.000000072681 -938.452767044642 -0.000000004840 -938.452767044783 -0.000000000140 -938.452767044777 0.000000000006 -938.452767044797 -0.000000000020 -938.452767045 9 9.349302131998e+02 -3.556901068198e+03 1.010431337694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -100.691430 -18.812043 -18.767863 -14.003484 -10.036028 -9.974177 -9.969312 -9.927985 -9.925795 -9.925505 -9.915805 -9.170084 -6.996036 -6.982192 -6.981868 -1.013404 -0.938798 -0.881381 -0.780474 -0.728892 -0.693326 -0.635241 -0.579957 -0.556251 -0.535674 -0.512676 -0.462936 -0.452201 -0.445443 -0.426486 -0.414840 -0.414549 -0.400499 -0.378468 -0.369570 -0.354642 -0.343083 -0.333974 -0.315749 -0.309445 -0.290507 -0.279212 -0.267064 -0.257715 -0.254502 -0.235897 -0.188723 -0.050852 -0.034675 0.045279 0.058258 0.068475 0.085513 0.092982 0.094328 0.100297 0.117712 0.135943 0.140681 0.147418 0.153654 0.160877 0.165123 0.169980 0.192163 0.197487 0.209163 0.218795 0.225374 0.242069 0.249496 0.257108 0.261347 0.268518 0.279290 0.290351 0.296412 0.309203 0.317249 0.324547 0.348428 0.365549 0.368364 0.380352 0.396485 0.411506 0.433730 0.448077 0.463103 0.467609 0.501285 0.518144 0.545954 0.604253 0.642807 0.654072 0.676024 0.694607 0.719520 0.763327 0.811632 0.819217 0.821809 0.831047 0.850469 0.874654 0.893619 0.896602 0.911824 0.920228 0.945035 0.978360 1.055713 1.068342 1.090901 1.097284 1.111947 1.115812 1.149319 1.177497 1.210087 1.223492 1.249500 1.375664 1.497276 1.620235 1.715909 5.898369 5.908456 5.918886 8.643503 22.379440 22.445638 22.468221 22.554384 22.575227 22.592716 22.653081 31.504669 41.485659 41.534684 217.515444 137.017154 29.115815 29.117150 22.048706 15.957712 15.958604 15.957656 15.958588 15.957823 15.957081 15.955110 21.398304 20.479495 20.497470 20.497955 2.484446 2.800967 1.728166 2.275541 1.619056 2.080620 1.744445 1.796546 1.369975 1.549055 1.584359 1.315746 1.181955 1.046858 1.310704 1.274651 1.970448 1.408682 1.622770 1.586894 1.408794 1.712125 1.075838 1.427709 2.080123 1.461236 1.554403 2.332292 2.313976 2.365585 2.414248 1.692268 2.252608 2.422295 2.252018 1.346942 1.535688 1.391004 1.297297 1.246903 1.278512 1.279190 1.240576 1.600748 1.242285 1.453611 1.470652 1.322415 1.403844 1.619661 1.440208 1.245246 1.335812 1.370460 1.469567 1.316984 1.352871 1.552907 1.632424 1.487130 1.532049 1.346596 1.378216 1.552299 1.624261 2.212948 2.337772 2.386401 1.826818 2.012672 2.408040 2.462883 1.708274 2.283517 1.320389 3.017684 2.357842 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97392 1.01250 1.08251 0.92692 1.80192 1.79860 1.78685 0.22783 0.22813 0.22897 0.90793 0.86517 0.71683 0.96386 0.90495 0.66099 1.13241 0.85928 0.95160 0.89698 0.96709 1.21173 1.23573 0.14322 0.42160 0.44244 1.13254 0.85916 0.97719 0.85548 1.30607 1.04216 1.02786 0.45371 0.25988 0.33085 1.15984 0.83031 0.87522 0.83019 0.87962 0.90371 1.11228 0.05628 0.10609 0.33975 1.17430 0.81434 0.74891 0.59560 0.85113 0.88879 0.90284 0.12547 0.13038 0.18051 1.17431 0.81434 0.74929 0.59693 0.89337 0.84899 0.89926 0.16677 0.09848 0.17847 1.17436 0.81424 0.73701 0.63256 0.80671 0.90397 0.91373 0.05033 0.14960 0.21169 1.17422 0.81415 0.72744 0.64156 0.84995 0.91278 0.93328 0.07692 0.17634 0.19953 1.17470 0.81396 0.80992 0.25137 0.85057 0.81963 0.74721 0.04102 0.09174 0.13345 1.17439 0.81421 0.74778 0.59224 0.72286 0.89691 0.97405 0.02545 0.07620 0.20001 1.17444 0.81414 0.73476 0.76740 0.93212 0.89423 0.77034 0.17572 0.16400 0.13249 0.51229 0.27039 0.51491 0.24407 0.51493 0.24433 0.51203 0.27085 0.51321 0.23838 0.51096 0.29840 0.50540 0.23947 0.50283 0.23175 0.51035 0.26299 0.50348 0.22963 0.50801 0.23355 0.50745 0.21411 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 O N C C C C C C C H H H H H H H H H H H H -0.055752 -0.262088 -0.244887 -0.093297 -0.412280 -0.420207 -0.394201 -0.506173 0.266419 -0.224111 -0.559637 0.217318 0.241028 0.240739 0.217120 0.248414 0.190637 0.255127 0.265416 0.226654 0.266887 0.258437 0.278437 0.00000 3.00092367e-01 1.12942369e-01 -4.33519692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7628 0.2871 -1.1019 1.3705 -58.9114 -76.8417 -76.6371 -5.4788 -11.5539 1.0242 11.8853 -6.0450 -5.8403 -5.4788 -11.5539 1.0242 -22.0991 7.8076 -41.8607 -27.3835 -23.9020 -29.7821 -21.7788 -3.2910 -22.4247 -3.0461 -3551.5044 -496.3090 -357.5758 -102.6496 -295.1811 -41.9879 -62.6523 -197.4223 -64.5073 -726.4461 -766.4926 -138.0888 -63.2506 -66.4178 -13.7777 0 -938.452767 2.909E-9 1.033E-5 8.8364471,-4.4943039,-4.3421432,-4.0733197,-8.5900433,0.761458 C01 [X(C7H12Cl1N1O2)] 0.3000924 0.1129424 -0.4335197 @ 0.000003036 -0.000014659 -0.000013943 0.000003231 -0.000016263 0.000016457 -0.000003038 -0.000014256 0.000004562 0.000002540 0.000000103 -0.000003171 -0.000006530 0.000001236 -0.000005654 0.000003242 0.000007832 0.000000420 0.000030263 0.000008716 -0.000014700 -0.000021003 -0.000018549 0.000024012 0.000019662 0.000022543 -0.000015386 -0.000020186 0.000006787 -0.000013614 -0.000002662 0.000011197 0.000025096 0.000000869 0.000004482 0.000003862 -0.000003060 0.000008833 0.000005362 -0.000003674 0.000000818 0.000004755 -0.000002867 -0.000006840 0.000006868 -0.000004751 0.000002981 0.000006243 -0.000001641 -0.000006051 0.000001377 -0.000001615 0.000003088 -0.000010602 0.000007029 0.000012925 -0.000005391 -0.000000085 -0.000003475 -0.000003546 0.000000718 -0.000004814 -0.000003644 0.000000010 -0.000002885 -0.000004494 0.000000513 -0.000003748 -0.000004871 165.53339999999997 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000293576 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53339999999997 0 1 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5697.inp" -scrdir="/scratch/" chk=000293576-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 000293576 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000128 0.000042 0.154534 0.035052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.750610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.0867519322 142 324 142 47 47 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 0 165.53339999999997 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254832 0.000000 4.425927 2.337732 0.000000 7.132204 4.848012 4.350350 0.000000 8.180771 6.181818 5.351344 1.506837 0.000000 7.274994 5.562725 5.242386 1.511578 1.521997 0.000000 6.073286 3.767227 2.888623 1.488630 2.536403 2.540108 0.000000 4.951926 2.392666 2.476871 2.455648 3.815879 3.304024 1.537248 0.000000 4.049046 1.406391 1.250585 3.821492 5.047894 4.661724 2.539290 1.514789 0.000000 2.814814 1.481823 2.781890 6.216546 7.484656 6.933594 5.000907 3.778677 2.466017 0.000000 1.885078 2.432550 4.094141 7.145691 8.404766 7.628208 6.048072 4.722819 3.632682 1.518113 0.000000 8.189295 6.389091 5.200194 2.246264 1.099205 2.246584 2.698608 4.146211 5.138654 7.566141 8.527133 0.000000 9.195347 7.042267 6.258774 2.209601 1.094219 2.278173 3.426753 4.651850 5.937627 8.377097 9.329551 1.849775 0.000000 7.772036 6.086192 6.096659 2.214393 2.278704 1.094253 3.430588 3.917489 5.364504 7.513855 8.096620 3.169047 2.624139 0.000000 6.619992 5.360241 5.009005 2.249641 2.246496 1.099648 2.700962 3.335822 4.489707 6.635536 7.213178 2.521824 3.169008 1.851641 0.000000 6.647620 4.088724 2.803771 2.109701 2.959115 3.410773 1.104453 2.175942 2.779414 5.175390 6.411769 2.986686 3.659850 4.283299 3.696575 0.000000 5.834079 4.070998 2.864003 2.185373 2.704531 2.688295 1.116185 2.186040 2.796724 5.145774 6.109252 2.474212 3.743397 3.722682 2.441166 1.788288 0.000000 4.552448 2.589605 3.198223 2.734820 3.999926 3.074564 2.194113 1.106199 2.142930 3.997766 4.606036 4.399564 4.874551 3.530812 2.913464 3.102982 2.556975 0.000000 5.572723 2.655843 3.156810 2.653134 4.147119 3.695562 2.172995 1.106452 2.145131 4.069240 5.030830 4.675892 4.782892 4.093677 3.996275 2.527160 3.099557 1.764941 0.000000 3.795275 2.098995 3.294856 6.693777 8.024613 7.573441 5.516224 4.297256 3.040503 1.107881 2.156016 8.156355 8.838282 8.121528 7.403285 5.522321 5.816021 4.673196 4.342688 0.000000 2.954626 2.125395 2.337167 6.324157 7.454525 7.039367 4.966532 4.007740 2.529153 1.103608 2.195232 7.375305 8.392566 7.748737 6.661280 5.052719 4.923265 4.326928 4.498095 1.801155 0.000000 2.429471 3.398306 4.807518 8.173976 9.421014 8.693554 7.017733 5.737311 4.537226 2.170625 1.100950 9.494609 10.351023 9.187059 8.261524 7.297561 7.046095 5.685452 6.024900 2.467538 2.598967 0.000000 2.426657 2.605518 4.690026 7.158841 8.490654 7.598154 6.236426 4.784946 3.967028 2.182210 1.099512 8.747965 9.359016 7.925563 7.258431 6.675670 6.431006 4.542012 4.917103 2.585593 3.108018 1.811781 0.000000 C7H12ClNO2 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 0 165.53339999999997 AuxInfo=1/0/N:8,11,7,5,6,10,9,1,4,3,2/E:(4,5)/CRV:7.3,10.1/rA:23ClOO1NCCCCC3CCHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s2s3s8;s2;s1s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9271789 0.3207489 0.2962666 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= 4465 NPrTT= 22002 LenC2= 3996 LenP2D= 13311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.93D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -938.260138870087 -938.205656948066 0.054481922022 -938.359522509845 -0.153865561779 -938.358815287863 0.000707221982 -938.439997686633 -0.081182398770 -938.452418345652 -0.012420659019 -938.452810384811 -0.000392039159 -938.452885256382 -0.000074871571 -938.452886124912 -0.000000868531 -938.452754120445 0.000132004467 -938.452754210922 -0.000000090476 -938.452754211372 -0.000000000450 -938.452754310145 -0.000000098772 -938.452754329896 -0.000000019751 -938.452754330259 -0.000000000364 -938.452754330287 -0.000000000028 -938.452754330279 0.000000000008 -938.452754330 17 9.349301698163e+02 -3.556900942372e+03 1.010431266293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015708. 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= 10153 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= 6.20D-15 1.39D-09 XBig12= 9.53D+01 3.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.20D-15 1.39D-09 XBig12= 3.15D+01 1.14D+00. 69 vectors produced by pass 2 Test12= 6.20D-15 1.39D-09 XBig12= 1.41D-01 5.11D-02. 69 vectors produced by pass 3 Test12= 6.20D-15 1.39D-09 XBig12= 9.65D-05 1.14D-03. 37 vectors produced by pass 4 Test12= 6.20D-15 1.39D-09 XBig12= 6.06D-09 8.23D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.39D-09 XBig12= 2.56D-13 5.74D-08. 1 vectors produced by pass 6 Test12= 6.20D-15 1.39D-09 XBig12= 1.17D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.482 -4.627 89.783 -5.276 -0.286 80.289 150.424 -3.844 153.908 -12.336 -4.260 153.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT664.700S 2018-04-23T18:11:24.000+02:00 -100.69142 -18.81205 -18.76787 -14.00349 -10.03604 -9.97418 -9.96931 -9.92799 -9.92580 -9.92551 -9.91581 -9.17007 -6.99603 -6.98218 -6.98186 -1.01341 -0.93880 -0.88139 -0.78047 -0.72889 -0.69333 -0.63524 -0.57996 -0.55625 -0.53568 -0.51268 -0.46294 -0.45220 -0.44545 -0.42649 -0.41484 -0.41455 -0.40050 -0.37847 -0.36957 -0.35465 -0.34308 -0.33397 -0.31575 -0.30945 -0.29051 -0.27922 -0.26706 -0.25771 -0.25449 -0.23590 -0.18873 -0.05085 -0.03467 0.04527 0.05827 0.06847 0.08551 0.09298 0.09432 0.10028 0.11771 0.13594 0.14067 0.14741 0.15364 0.16087 0.16511 0.16997 0.19215 0.19748 0.20913 0.21879 0.22537 0.24207 0.24946 0.25710 0.26135 0.26850 0.27928 0.29034 0.29641 0.30920 0.31723 0.32456 0.34843 0.36554 0.36835 0.38035 0.39652 0.41148 0.43371 0.44806 0.46310 0.46766 0.50124 0.51814 0.54595 0.60423 0.64280 0.65406 0.67603 0.69461 0.71951 0.76335 0.81165 0.81921 0.82179 0.83105 0.85045 0.87464 0.89362 0.89661 0.91183 0.92022 0.94503 0.97835 1.05571 1.06835 1.09089 1.09728 1.11195 1.11581 1.14931 1.17749 1.21010 1.22350 1.24949 1.37563 1.49726 1.62022 1.71591 5.89839 5.90845 5.91892 8.64350 22.37943 22.44564 22.46822 22.55438 22.57523 22.59272 22.65307 31.50466 41.48565 41.53468 217.51545 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 O N C C C C C C C H H H H H H H H H H H H -0.055733 -0.262054 -0.244833 -0.093340 -0.412252 -0.420194 -0.394140 -0.506307 0.266371 -0.224124 -0.559723 0.217340 0.241001 0.240732 0.217131 0.248413 0.190623 0.255145 0.265455 0.226685 0.266919 0.258446 0.278440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N C C C C C C C -0.055733 -0.262054 -0.244833 -0.093340 0.046089 0.037670 0.044895 0.014293 0.266371 0.269480 -0.022837 0.00000 2.59761027e-01 -1.28842488e-01 -4.54454184e-01 1.17482217e+02 -4.62673687e+00 8.97825542e+01 -5.27635577e+00 -2.85558081e-01 8.02887002e+01 -14.9094 -8.3422 -3.8830 0.0020 0.0021 0.0022 5.5698 13.1089 30.5364 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 -12.0891 12.5972 30.4685 72.7690 85.7241 117.5900 167.2575 204.4983 246.9498 288.7977 319.8556 376.8148 423.2107 477.8817 548.5533 608.8968 656.4641 724.2457 784.8893 795.9627 811.7686 828.0720 901.1624 942.7430 973.7234 987.2340 993.3499 1056.5540 1062.8240 1075.0159 1081.4726 1090.5069 1112.3549 1126.3196 1143.4857 1181.4973 1189.6355 1221.8332 1260.6721 1276.0788 1296.7721 1301.7218 1355.4445 1379.7647 1433.7984 1439.1624 1453.9620 1460.3854 1466.4504 1477.8424 1651.2095 2903.9971 2995.9279 3006.6671 3045.8895 3052.1824 3060.0418 3062.8499 3066.8894 3082.5736 3144.4014 3164.4967 3181.7629 7.4995 3.4064 4.9916 4.2317 3.3439 2.8263 3.4049 4.0187 3.3291 3.0272 4.3082 2.4407 3.1467 3.1879 2.7416 4.9291 5.6579 3.2314 1.4671 2.5682 1.4766 2.9771 2.8156 2.5258 1.2339 1.7462 2.0580 1.6893 1.4205 2.0809 1.3662 2.8787 2.1300 1.8916 1.5506 1.2827 1.3440 1.1418 2.4959 1.3408 1.2523 1.4193 1.3824 1.5768 1.1036 1.0814 1.0844 1.0794 1.1151 1.1420 9.7498 1.0701 1.0617 1.0607 1.0918 1.0512 1.0592 1.0622 1.0974 1.0998 1.1098 1.1143 1.1152 0.0006 0.0003 0.0027 0.0132 0.0145 0.0230 0.0561 0.0990 0.1196 0.1488 0.2597 0.2042 0.3321 0.4289 0.4861 1.0767 1.4366 0.9986 0.5325 0.9587 0.5733 1.2028 1.3472 1.3226 0.6893 1.0028 1.1965 1.1111 0.9454 1.4169 0.9414 2.0170 1.5528 1.4138 1.1946 1.0549 1.1206 1.0043 2.3371 1.2864 1.2407 1.4170 1.4964 1.7686 1.3367 1.3196 1.3506 1.3564 1.4128 1.4695 15.6621 5.3169 5.6143 5.6494 5.9677 5.7700 5.8438 5.8710 6.0815 6.1575 6.4648 6.5742 6.6518 1.3541 1.7321 2.5528 1.6012 3.0990 2.8013 4.7383 6.7588 0.2718 4.2520 13.9551 6.7145 8.1475 7.5667 1.6806 23.4935 6.9348 8.1869 7.6938 3.2083 2.8090 6.3527 27.6496 34.3696 13.4636 1.0664 79.9638 13.4866 9.2419 5.1437 23.9240 38.6668 232.0887 71.2593 10.2489 1.3074 0.5296 3.7271 8.3086 28.2139 28.6738 52.1199 0.2340 69.4163 10.4460 22.4174 8.9016 17.7544 0.8061 9.8811 169.4822 59.6505 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