Gaussian 09 GINC-KIMIK2068 CBGUSER 000295214 EM64L-G09RevD.01 16-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 268.60670319999986 0 1 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23862.inp" -scrdir="/scratch/" chk=000295214.chk nprocshared=4 mem=3GB #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 000295214 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 16 7 9 8 6 8 22 10 11 8 20 21 12 13 14 23 15 24 17 25 18 26 16 27 16 28 19 29 19 30 1.7222 1.3351 1.4494 1.3832 1.2166 1.4339 1.3944 1.0294 1.412 1.4075 1.5327 1.1073 1.1073 1.3987 1.411 1.3939 1.0889 1.3946 1.0975 1.3999 1.0858 1.3902 1.0878 1.3987 1.0899 1.3978 1.0907 1.395 1.0916 1.403 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 8 5 5 10 3 3 3 8 8 20 4 4 5 3 3 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 1 1 17 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 22 22 10 11 11 8 20 21 20 21 21 5 7 7 12 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 14 15 15 19 29 29 19 30 30 17 18 18 117.8378 125.6787 116.086 118.2352 117.0324 122.3459 120.6217 107.1455 109.6302 109.6276 109.976 109.9786 110.4227 124.7302 119.3107 115.9591 125.4212 112.1613 122.4175 119.8979 120.7275 119.3746 119.7608 120.4556 119.7837 118.3691 122.0705 119.5603 118.5925 119.8806 121.5269 118.3051 120.5444 121.1505 118.5314 120.2836 121.1851 118.4683 118.6486 122.8832 119.4215 120.0891 120.4894 119.1942 120.5368 120.269 119.1587 118.8362 122.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 7 7 8 8 22 22 6 6 22 22 5 5 11 11 5 5 10 10 3 3 20 20 21 21 3 3 13 13 3 3 12 12 6 6 23 23 6 6 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 20 21 12 13 10 11 10 11 4 7 4 7 14 23 14 23 15 24 15 24 4 5 4 5 4 5 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 29 19 29 19 30 19 30 2 15 2 15 2 14 2 14 1 18 1 18 1 17 1 17 179.9757 60.6605 -60.7073 0.0314 -179.973 179.8866 -0.1199 -0.0948 179.8987 0.0197 -179.9838 -179.9993 -0.0028 179.9922 -0.0085 -0.0015 179.9978 -179.9928 0.0126 0.0005 -179.9941 -179.9967 0.0066 -60.9042 119.0991 60.9125 -119.0842 179.9953 -0.0034 0.0001 -179.9985 -179.9951 0.0043 0.0007 -179.9999 0.0013 -179.9997 -179.998 0.001 0.0006 -179.9994 179.9952 -0.0048 -0.0006 179.9997 179.9981 -0.0016 -0.001 179.9993 179.9996 -0.0001 179.9995 -0.0002 0.0005 -179.9992 179.9996 -0.0008 -0.0004 179.9992 -179.9996 0.0002 0.0001 179.9999 -179.9996 0.0006 0.0001 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 7977 LenP2D= 25774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.01007 0.01233 0.01497 0.01749 0.01768 0.01838 0.01979 0.02006 0.02026 0.02046 0.02073 0.02078 0.02095 0.02098 0.02110 0.02111 0.02112 0.02122 0.02126 0.02132 0.02140 0.02143 0.02159 0.03456 0.06246 0.07567 0.11452 0.13780 0.14184 0.14995 0.16000 0.16000 0.16000 0.16001 0.16005 0.16036 0.16074 0.17853 0.21844 0.22044 0.22474 0.23030 0.23193 0.23722 0.24043 0.24330 0.24981 0.25000 0.25076 0.25627 0.27624 0.29515 0.32387 0.32881 0.32916 0.34247 0.34614 0.34658 0.34753 0.34855 0.34972 0.35136 0.35361 0.38144 0.40078 0.41077 0.41322 0.41777 0.41979 0.42907 0.44213 0.44648 0.45101 0.45546 0.45593 0.46080 0.46518 0.46693 0.48919 0.49886 0.51695 0.54527 0.86023 RFO step: Lambda=-1.29327166D-06. 1 2 3 0.00174414 0.00000266 0.00000000 0.00000084 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.44455 2.66532 2.77584 2.66316 2.39465 2.68875 2.60737 1.94124 2.68531 2.68664 2.90246 2.09271 2.09272 2.67427 2.67500 2.66245 2.07224 2.66586 2.06245 2.67283 2.06625 2.66178 2.06700 2.65601 2.06611 2.65393 2.06675 2.65639 2.06660 2.66567 2.06620 2.06408 2.24125 2.05093 1.99100 2.05021 2.14116 2.09181 1.91313 1.93453 1.93411 1.88980 1.88907 1.90208 2.20965 2.07726 1.99627 2.16220 2.01619 2.10480 2.10515 2.09464 2.08340 2.08864 2.08429 2.11026 2.08459 2.12257 2.07602 2.09317 2.08359 2.10643 2.06387 2.12078 2.09853 2.07903 2.11037 2.09378 2.06998 2.07533 2.13787 2.08409 2.09682 2.10227 2.07816 2.10214 2.10288 2.08286 2.07877 2.12155 -3.13615 1.06197 -1.05224 -0.00898 3.13204 3.13646 -0.00591 -0.00559 3.13523 -0.00286 -3.14049 3.13917 0.00154 3.14056 -0.00131 -0.00028 3.14104 -3.14051 0.00098 0.00029 -3.14141 3.14061 -0.00462 -1.03025 2.10771 1.02924 -2.11599 3.14024 -0.00102 -0.00075 3.14117 -3.14006 0.00063 0.00098 -3.14152 0.00012 3.14134 -3.14120 0.00002 -0.00013 3.14151 3.14156 0.00002 -0.00032 3.14141 3.14096 -0.00050 -0.00014 3.14125 -3.14081 0.00058 3.14124 0.00004 0.00001 -3.14119 -3.14123 -0.00003 0.00032 3.14152 -3.14014 0.00118 0.00132 -3.14056 3.14037 -0.00095 -0.00102 3.14085 0.00004 0.00002 0.00001 0.00013 0.00013 0.00000 0.00010 -0.00004 0.00005 0.00006 0.00039 -0.00001 0.00001 0.00015 -0.00002 -0.00008 0.00004 -0.00004 -0.00004 -0.00013 0.00002 -0.00018 0.00006 0.00007 0.00006 0.00002 0.00007 0.00005 0.00006 0.00011 0.00005 0.00000 0.00014 0.00000 -0.00014 -0.00006 0.00011 -0.00005 0.00027 -0.00009 -0.00012 -0.00006 0.00002 -0.00002 -0.00010 -0.00010 0.00019 0.00006 0.00000 -0.00007 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00007 -0.00003 -0.00004 0.00005 0.00004 -0.00009 0.00002 -0.00002 0.00000 0.00007 -0.00004 -0.00003 0.00006 0.00003 -0.00009 -0.00002 -0.00007 0.00010 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00007 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00005 0.00008 -0.00010 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00004 0.00030 0.00049 -0.00045 0.00001 0.00010 0.00011 0.00008 0.00067 -0.00002 0.00000 0.00021 -0.00012 -0.00029 0.00005 -0.00007 -0.00007 -0.00025 0.00003 -0.00035 0.00011 0.00014 0.00013 -0.00011 0.00015 0.00005 0.00011 0.00010 0.00011 -0.00007 0.00039 0.00042 -0.00081 0.00008 0.00021 -0.00029 0.00046 -0.00010 -0.00017 0.00001 0.00014 -0.00033 -0.00008 -0.00045 0.00053 0.00022 0.00013 -0.00035 0.00017 0.00003 -0.00020 0.00004 0.00032 -0.00035 0.00013 0.00033 -0.00046 0.00021 0.00005 -0.00026 0.00018 -0.00011 -0.00008 0.00028 -0.00022 -0.00006 0.00017 0.00021 -0.00038 0.00021 -0.00033 0.00012 0.00024 -0.00013 -0.00011 0.00036 0.00008 -0.00044 -0.00091 -0.00115 -0.00055 0.00091 0.00084 0.00050 0.00056 0.00029 0.00035 0.00183 -0.00207 0.00203 -0.00187 0.00010 0.00010 0.00004 0.00004 -0.00007 -0.00010 -0.00001 -0.00004 -0.00208 0.00150 -0.00192 0.00165 -0.00223 0.00134 -0.00005 0.00000 0.00002 0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00015 -0.00020 0.00002 -0.00009 -0.00030 0.00027 0.00012 -0.00013 0.00003 0.00000 0.00028 0.00002 0.00000 0.00008 0.00008 0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00005 0.00006 0.00006 0.00016 0.00004 0.00008 0.00006 0.00020 0.00005 -0.00013 0.00003 -0.00020 0.00017 -0.00017 0.00009 0.00008 0.00026 -0.00018 -0.00010 0.00003 0.00006 -0.00006 -0.00010 0.00023 -0.00013 0.00001 -0.00006 0.00005 -0.00006 0.00010 -0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00011 0.00008 -0.00011 -0.00007 0.00018 0.00006 -0.00005 -0.00001 0.00007 0.00000 -0.00007 0.00008 0.00002 -0.00010 -0.00002 0.00010 -0.00008 0.00011 -0.00008 -0.00003 -0.00003 0.00010 -0.00007 0.00064 0.00056 0.00082 -0.00097 -0.00093 -0.00024 -0.00028 -0.00031 -0.00035 0.00022 0.00009 0.00029 0.00016 -0.00004 -0.00007 0.00001 -0.00002 0.00004 0.00009 0.00000 0.00005 -0.00002 0.00010 -0.00007 0.00005 -0.00009 0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00004 -0.00008 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00014 -0.00013 -0.00002 0.00021 0.00019 -0.00017 0.00013 -0.00003 0.00015 0.00008 0.00095 0.00000 0.00001 0.00029 -0.00004 -0.00022 0.00011 -0.00007 -0.00008 -0.00025 0.00007 -0.00040 0.00017 0.00020 0.00018 0.00004 0.00019 0.00013 0.00018 0.00030 0.00016 -0.00020 0.00042 0.00022 -0.00064 -0.00009 0.00030 -0.00021 0.00071 -0.00028 -0.00027 0.00004 0.00020 -0.00039 -0.00017 -0.00022 0.00040 0.00022 0.00008 -0.00030 0.00011 0.00013 -0.00024 -0.00001 0.00034 -0.00033 0.00016 0.00021 -0.00037 0.00010 -0.00002 -0.00008 0.00025 -0.00016 -0.00009 0.00035 -0.00022 -0.00013 0.00025 0.00023 -0.00048 0.00020 -0.00023 0.00003 0.00035 -0.00021 -0.00014 0.00033 0.00018 -0.00051 -0.00027 -0.00059 0.00027 -0.00006 -0.00009 0.00026 0.00028 -0.00001 0.00000 0.00204 -0.00198 0.00231 -0.00171 0.00006 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00210 0.00160 -0.00199 0.00171 -0.00232 0.00138 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 3.44441 2.66520 2.77582 2.66336 2.39484 2.68858 2.60750 1.94121 2.68546 2.68672 2.90341 2.09271 2.09272 2.67455 2.67496 2.66223 2.07235 2.66579 2.06237 2.67257 2.06632 2.66138 2.06716 2.65621 2.06629 2.65397 2.06695 2.65652 2.06678 2.66597 2.06636 2.06388 2.24167 2.05115 1.99036 2.05012 2.14147 2.09160 1.91384 1.93425 1.93384 1.88984 1.88928 1.90169 2.20947 2.07704 1.99667 2.16242 2.01627 2.10450 2.10526 2.09477 2.08316 2.08863 2.08463 2.10993 2.08475 2.12279 2.07565 2.09327 2.08357 2.10635 2.06412 2.12063 2.09844 2.07938 2.11015 2.09365 2.07024 2.07556 2.13739 2.08429 2.09659 2.10230 2.07851 2.10193 2.10274 2.08319 2.07895 2.12104 -3.13641 1.06137 -1.05196 -0.00904 3.13196 3.13672 -0.00564 -0.00560 3.13523 -0.00082 3.14071 3.14148 -0.00018 3.14062 -0.00128 -0.00023 3.14106 -3.14054 0.00097 0.00027 -3.14141 3.13851 -0.00303 -1.03224 2.10941 1.02692 -2.11461 3.14023 -0.00101 -0.00074 3.14120 -3.14004 0.00061 0.00098 -3.14156 0.00008 3.14131 -3.14121 0.00002 -0.00015 3.14151 3.14153 0.00000 -0.00032 3.14143 3.14093 -0.00051 -0.00014 3.14123 -3.14078 0.00059 3.14124 0.00004 0.00001 -3.14120 -3.14121 0.00000 0.00031 3.14152 -3.14014 0.00117 0.00130 -3.14057 3.14038 -0.00094 -0.00100 3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000068 0.005105 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555073e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 16 7 9 8 6 8 22 10 11 8 20 21 12 13 14 23 15 24 17 25 18 26 16 27 16 28 19 29 19 30 1.8228 1.4104 1.4689 1.4093 1.2672 1.4228 1.3798 1.0273 1.421 1.4217 1.5359 1.1074 1.1074 1.4152 1.4155 1.4089 1.0966 1.4107 1.0914 1.4144 1.0934 1.4086 1.0938 1.4055 1.0933 1.4044 1.0937 1.4057 1.0936 1.4106 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 8 5 5 10 3 3 3 8 8 20 4 4 5 3 3 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 2 2 14 12 12 19 13 13 19 1 1 17 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 22 22 10 11 11 8 20 21 20 21 21 5 7 7 12 13 13 14 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 14 15 15 19 29 29 19 30 30 17 18 18 118.263 128.4142 117.5097 114.076 117.4686 122.6796 119.8518 109.614 110.8405 110.8163 108.2777 108.236 108.9809 126.6034 119.0182 114.3781 123.8847 115.5194 120.5959 120.6162 120.0139 119.3699 119.6702 119.421 120.9088 119.4385 121.6144 118.9472 119.9298 119.3808 120.6894 118.2511 121.5119 120.2371 119.1199 120.9153 119.9648 118.6012 118.9079 122.4909 119.4098 120.139 120.4512 119.07 120.4438 120.4863 119.339 119.105 121.556 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 7 7 8 8 22 22 6 6 22 22 5 5 11 11 5 5 10 10 3 3 20 20 21 21 3 3 13 13 3 3 12 12 6 6 23 23 6 6 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 8 20 21 12 13 10 11 10 11 4 7 4 7 14 23 14 23 15 24 15 24 4 5 4 5 4 5 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 29 19 29 19 30 19 30 2 15 2 15 2 14 2 14 1 18 1 18 1 17 1 -179.6879 60.8462 -60.2887 -0.5144 179.4529 179.7057 -0.3388 -0.3202 179.6353 -0.1641 180.063 179.8611 0.0882 179.9408 -0.075 -0.016 179.9682 -179.9381 0.056 0.0163 -179.9895 179.9437 -0.2648 -59.0288 120.7627 58.9711 -121.2374 179.9228 -0.0584 -0.043 179.9758 -179.9121 0.0358 0.0563 -179.9957 0.0067 179.9853 -179.9776 0.001 -0.0077 179.9951 179.9983 0.0011 -0.0182 179.9898 179.9635 -0.0285 -0.0081 179.9803 -179.9553 0.033 179.9797 0.0021 0.0008 -179.9767 -179.9791 -0.0016 0.0182 179.9956 -179.9165 0.0674 0.0754 -179.9406 179.9298 -0.0542 -0.0585 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.60670319999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.622684 0.000000 5.847883 8.045129 0.000000 9.125527 6.425449 3.537328 0.000000 8.376143 5.528790 2.573654 2.314531 0.000000 9.723445 4.096097 3.985138 2.928386 1.433881 0.000000 6.747598 7.921563 1.449427 2.377948 2.482778 3.858057 0.000000 8.150648 6.475912 2.399931 1.216557 1.394354 2.516431 1.532660 0.000000 4.472001 9.371807 1.383210 4.756909 3.948601 5.344785 2.426217 3.702934 0.000000 10.030324 3.610141 4.639133 4.319979 2.426985 1.412030 4.888750 3.749620 5.887046 0.000000 10.851545 3.613496 5.014406 2.811976 2.489336 1.407533 4.521858 3.000728 6.397615 2.449427 0.000000 3.994127 10.490508 2.472320 5.218857 4.971718 6.404073 2.874228 4.379094 1.398723 7.110850 7.297245 0.000000 3.986049 9.645159 2.318717 5.855711 4.567281 5.827423 3.663306 4.701593 1.410957 6.046245 7.052698 2.462355 0.000000 11.391019 2.349259 6.027689 5.292084 3.713221 2.428805 6.195973 4.937575 7.280874 1.393938 2.823800 8.499993 7.405016 0.000000 12.122419 2.350759 6.321385 4.148790 3.753126 2.423822 5.909456 4.393411 7.700430 2.819045 1.394630 8.656819 8.249259 2.456249 0.000000 12.337671 1.335121 6.716941 5.190263 4.193798 2.760975 6.592654 5.161989 8.051519 2.397537 2.400265 9.157577 8.371855 1.398650 1.397849 0.000000 2.693145 11.754021 3.711631 6.618292 6.272784 7.694421 4.271563 5.766151 2.403512 8.290136 8.651475 1.399892 2.820568 9.684041 9.995929 10.427638 0.000000 2.695383 11.002805 3.606667 7.121334 5.952202 7.216967 4.829137 6.006510 2.408486 7.395661 8.439632 2.826376 1.390171 8.737230 9.639209 9.741211 2.447215 0.000000 1.722207 11.966911 4.126667 7.428358 6.664175 8.025221 5.052213 6.433705 2.749795 8.395268 9.134304 2.413342 2.409073 9.771038 10.414580 10.669303 1.394975 1.402985 0.000000 6.722429 8.491098 2.098905 2.723475 3.206360 4.507204 1.107329 2.175962 2.724248 5.568501 5.053424 2.837668 4.017579 6.843583 6.429837 7.178716 4.178467 5.044794 5.089806 0.000000 6.722916 8.491316 2.098863 2.723560 3.206287 4.507284 1.107316 2.175986 2.724536 5.569303 5.052794 2.837881 4.018010 6.844308 6.429421 7.178908 4.178802 5.045286 5.090261 1.818805 0.000000 7.646020 6.022563 2.090020 3.203665 1.029412 2.100906 2.595366 2.088549 3.357127 2.550157 3.381592 4.560881 3.727214 3.941137 4.524301 4.711766 5.754403 5.116358 5.962842 3.352884 3.352768 0.000000 9.325506 4.492998 4.319408 4.845627 2.642234 2.179653 4.888846 4.036378 5.422016 1.088930 3.438336 6.738512 5.352579 2.148941 3.907975 3.386533 7.806236 6.647662 7.750353 5.592397 5.593699 2.316345 0.000000 10.830665 4.506757 5.005658 2.093721 2.743847 2.179824 4.212069 2.703542 6.362628 3.445222 1.097495 7.078747 7.211393 3.921290 2.161034 3.399100 8.468832 8.571587 9.109480 4.639574 4.638239 3.757382 4.348257 0.000000 4.846810 10.500092 2.784660 4.747946 4.993772 6.412334 2.601741 4.123441 2.179067 7.304021 7.121457 1.085845 3.452420 8.664587 8.510682 9.166881 2.153735 3.912195 3.395959 2.377742 2.377672 4.802485 7.087814 6.745029 0.000000 4.862375 8.912066 2.497625 5.873053 4.208629 5.306140 3.946438 4.664366 2.168761 5.303716 6.625597 3.437454 1.087834 6.614232 7.717228 7.682848 3.908053 2.167371 3.408585 4.431770 4.432184 3.244727 4.499741 6.942998 4.340118 0.000000 11.787342 2.609997 6.711918 6.330635 4.587986 3.421818 7.049227 5.886515 7.880946 2.162197 3.913630 9.167128 7.826475 1.089889 3.441469 2.172823 10.275137 9.099607 10.228784 7.709507 7.710558 4.633337 2.481987 5.011125 9.429519 6.937465 0.000000 13.012243 2.613617 7.173301 4.583512 4.645128 3.415947 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5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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0.86137 1.02327 0.90526 1.13992 1.39254 1.41720 0.32399 0.49543 0.48280 1.13224 0.85944 0.93647 0.89999 1.06024 1.31682 1.08614 0.28191 0.47217 0.26489 1.13242 0.85926 0.96920 0.84226 1.26270 1.03674 1.12030 0.36401 0.37140 0.26145 1.15914 0.83112 0.82235 0.75748 0.97297 1.14751 0.99739 0.15352 0.47052 0.15479 1.17436 0.81410 0.76376 0.30368 0.81447 0.82547 0.94365 -0.13463 0.18939 -0.20058 1.17437 0.81404 0.74768 0.66037 0.89489 0.97756 0.73981 0.13283 0.19903 0.06105 1.17445 0.81402 0.78974 0.25250 0.90792 0.75857 0.85102 0.07013 0.15303 0.09854 1.17442 0.81404 0.77883 0.26015 0.77170 0.82905 0.95404 -0.04154 0.18710 -0.15175 1.17432 0.81409 0.74825 0.53956 0.93225 0.79453 0.91322 0.16043 0.25015 0.09482 1.17433 0.81408 0.75192 0.54245 0.91069 0.76774 0.95821 -0.01970 0.22809 0.15964 1.17427 0.81416 0.74850 0.50892 0.91354 0.81115 0.93569 -0.01203 0.27058 0.16792 1.17432 0.81409 0.75156 0.53552 0.93943 0.79091 0.90993 0.11285 0.23827 0.10725 1.17432 0.81415 0.75042 0.52687 0.91691 0.79514 0.93479 0.04998 0.24791 0.15896 1.17432 0.81410 0.74937 0.55095 0.94427 0.78639 0.91428 0.12317 0.24808 0.10138 1.17442 0.81400 0.78348 0.26790 0.71525 0.85248 0.96421 0.00950 0.17920 -0.09004 1.17435 0.81404 0.75084 0.52887 0.93594 0.77699 0.91440 0.09935 0.21599 -0.00929 1.17437 0.81408 0.75485 0.49964 0.91395 0.77371 0.93903 -0.04883 0.22038 0.13587 1.17434 0.81402 0.75198 0.60818 0.80666 0.85762 0.94416 -0.05503 0.24814 0.02205 0.50876 0.24517 0.50876 0.24518 0.48240 0.16714 0.51816 0.24890 0.50143 0.18628 0.51802 0.21828 0.51410 0.23298 0.51187 0.23168 0.51127 0.23060 0.51279 0.23112 0.51293 0.22968 -2.0888 -0.0834 -1.1452 2.3836 -139.9592 -119.8383 -110.0787 -0.5617 -7.6931 2.0141 -16.6672 3.4538 13.2134 -0.5617 -7.6931 2.0141 117.6027 -49.4965 6.7623 46.4171 -7.6082 81.2373 32.5946 -24.2057 20.9467 -6.9855 -13866.5417 -201.0852 -1234.5391 345.9823 -399.1884 292.3038 -68.1892 -440.7566 -65.4668 -2175.5985 -2108.2774 -248.6132 29.5620 -146.3859 77.7869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.60670319999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.905897 0.000000 6.029204 8.134555 0.000000 9.325352 6.648793 3.632934 0.000000 8.607578 5.629881 2.601614 2.365291 0.000000 9.930859 4.208345 3.984838 3.020995 1.422827 0.000000 6.912542 8.025860 1.468910 2.419314 2.451981 3.836201 0.000000 8.353157 6.610152 2.455895 1.267194 1.379763 2.523445 1.535917 0.000000 4.622993 9.479286 1.409282 4.858712 4.006126 5.372119 2.470677 3.775945 0.000000 10.213348 3.700888 4.596536 4.417919 2.430821 1.421005 4.844049 3.755284 5.868818 0.000000 11.094916 3.711398 5.070566 2.937414 2.496023 1.421709 4.564008 3.049969 6.479833 2.460023 0.000000 4.113251 10.602033 2.492502 5.262638 4.998278 6.415156 2.896290 4.413714 1.415162 7.088828 7.364130 0.000000 4.106518 9.811190 2.389295 6.020985 4.717038 5.938031 3.739065 4.836930 1.415548 6.113162 7.202735 2.458794 0.000000 11.578761 2.421300 6.003766 5.421489 3.733143 2.458355 6.181130 4.970813 7.275598 1.408906 2.846281 8.496255 7.472628 0.000000 12.363791 2.424191 6.371788 4.294991 3.770240 2.448870 5.960998 4.456739 7.775620 2.827347 1.410714 8.726143 8.386845 2.463409 0.000000 12.556534 1.410428 6.735585 5.339098 4.219588 2.797918 6.619105 5.219116 8.091066 2.415589 2.427080 9.196559 8.477347 1.405501 1.404401 0.000000 2.794532 11.894654 3.762340 6.672244 6.337685 7.740780 4.310043 5.822420 2.443510 8.309084 8.744818 1.414400 2.830840 9.716868 10.091483 10.497554 0.000000 2.795299 11.191373 3.693339 7.281840 6.115078 7.346583 4.913910 6.146270 2.444883 7.490605 8.605336 2.838622 1.408555 8.832179 9.795386 9.869554 2.457894 0.000000 1.822776 12.143567 4.206879 7.541361 6.789950 8.125015 5.122672 6.540542 2.800219 8.465758 9.274418 2.434986 2.429951 9.848124 10.551320 10.780446 1.405699 1.410613 0.000000 6.891673 8.595984 2.131081 2.715516 3.170633 4.481622 1.107413 2.156915 2.786075 5.526136 5.087157 2.871374 4.104023 6.830952 6.477938 7.205084 4.223705 5.139816 5.168811 0.000000 6.881832 8.598360 2.130785 2.714490 3.173140 4.484240 1.107419 2.156374 2.781796 5.532127 5.085869 2.870089 4.095750 6.836192 6.477331 7.207455 4.219127 5.130081 5.160393 1.802915 0.000000 7.839127 6.141012 2.021823 3.216797 1.027260 2.104741 2.476100 2.028655 3.338285 2.576621 3.397740 4.514164 3.834452 3.982520 4.553145 4.754994 5.761192 5.242881 6.042866 3.244713 3.248321 0.000000 9.475884 4.585845 4.228853 4.923458 2.644398 2.186469 4.805382 4.021773 5.353517 1.096582 3.454147 6.672165 5.375052 2.168632 3.923929 3.411001 7.786562 6.705596 7.784330 5.514929 5.523664 2.340644 0.000000 11.082939 4.602509 5.087518 2.214227 2.737237 2.176427 4.281127 2.757443 6.471534 3.445139 1.091403 7.170275 7.377495 3.937598 2.182438 3.424570 8.579784 8.749657 9.263248 4.697216 4.692398 3.752323 4.350873 0.000000 4.960880 10.591844 2.784295 4.734384 4.970251 6.385630 2.592879 4.110726 2.195561 7.251447 7.154309 1.093415 3.458113 8.636550 8.553572 9.181932 2.166363 3.931899 3.419895 2.372646 2.378526 4.703452 6.993664 6.803971 0.000000 4.975389 9.100401 2.579088 6.093728 4.411699 5.462547 4.045267 4.843136 2.172430 5.409866 6.814188 3.443324 1.093808 6.711343 7.886642 7.817348 3.924540 2.180167 3.429053 4.540179 4.531403 3.425113 4.560696 7.145006 4.356575 0.000000 11.964163 2.647614 6.676314 6.462890 4.618115 3.457753 7.028436 5.922025 7.859221 2.188760 3.939412 9.151296 7.875654 1.093337 3.446744 2.172213 10.297774 9.179410 10.294078 7.692395 7.699228 4.689448 2.518290 5.030785 9.392358 7.010328 0.000000 13.278146 2.648084 7.254954 4.747339 4.673564 3.447827 6.688836 5.155039 8.664214 3.920797 2.184401 9.527899 9.359413 3.445315 1.093679 2.168595 10.916981 10.765874 11.458179 7.138275 7.135764 5.530959 5.017357 2.533239 9.261392 8.909938 4.335199 0.000000 2.925328 12.781408 4.663592 7.218246 7.172935 8.591994 4.970342 6.506118 3.437293 9.254205 9.506421 2.179395 3.924415 10.662872 10.881998 11.375711 1.093598 3.446752 2.174888 4.751653 4.748941 6.684341 8.788553 9.242986 2.492735 5.018134 11.287901 11.653772 0.000000 2.925164 11.605143 4.565621 8.194898 6.823555 7.957430 5.878799 7.013828 3.439334 7.923970 9.279557 3.931984 2.177208 9.203167 10.393563 10.334941 3.446029 1.093388 2.179516 6.144328 6.133315 5.882608 7.039294 9.521291 5.025211 2.520828 9.429679 11.403479 4.345949 0.000000 1.1097797 0.0941153 0.0868073 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 7943 LenP2D= 25575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1303.75217736875 -1303.71869941276 0.033477955995 -1303.93203047259 -0.213331059827 -1303.96019623139 -0.028165758800 -1304.04741159714 -0.087215365752 -1304.05023044631 -0.002818849171 -1304.05137973642 -0.001149290117 -1304.05148378062 -0.000104044197 -1304.05149198121 -0.000008200592 -1304.05153909542 -0.000047114204 -1304.05153890725 0.000000188169 -1304.05153921838 -0.000000311133 -1304.05153933956 -0.000000121180 -1304.05153935543 -0.000000015867 -1304.05153935696 -0.000000001527 -1304.05153935702 -0.000000000061 -1304.05153935705 -0.000000000029 -1304.05153936 17 1.299705995081e+03 -5.784640523039e+03 1.821438649343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21796780e-01 -3.27977436e-02 -4.50537773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.046075871 0.000081252 -0.013972296 0.058069042 -0.005487834 -0.013507021 0.008849026 -0.000426056 0.000386488 0.033034527 0.009297384 0.064343426 0.002897360 -0.000346217 -0.001143747 -0.020167757 0.001191403 0.000716817 0.002343348 -0.001231300 -0.006371322 -0.029070720 -0.008082479 -0.056192807 0.006213599 -0.002747009 -0.013764387 -0.004329119 0.000403233 0.000974496 -0.002650895 0.002960585 0.016218444 0.002078991 0.000700032 0.004805891 -0.002711453 0.000557090 0.002249642 0.000540014 -0.000888272 -0.004960096 0.002608963 -0.000109271 0.000116078 -0.035926724 0.003562460 0.009277491 -0.004180570 0.001129558 0.005360318 -0.001719221 -0.001376232 -0.008556892 0.023506110 0.000023505 0.007264464 0.002418818 0.001592370 0.003495586 0.002327863 -0.000547916 0.003885621 -0.001930529 0.001400631 0.007659474 -0.004243207 -0.000281583 -0.002870022 -0.000017780 -0.001018576 -0.006000487 0.001452512 0.000742976 0.004727946 0.003111122 -0.000420250 -0.001492952 0.003181667 -0.000442562 -0.001552561 0.003087210 -0.000215932 -0.000287020 -0.001578141 0.000162956 0.000527521 -0.001118185 -0.000183946 -0.001338096 0.064343426 0.014451331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.06899730262 -1304.06905003753 -0.000052734913 -1304.06904868178 0.000001355746 -1304.06905047221 -0.000001790426 -1304.06905049531 -0.000000023103 -1304.06905052267 -0.000000027353 -1304.06905052333 -0.000000000669 -1304.06905052340 -0.000000000069 -1304.06905052343 -0.000000000025 -1304.06905052 9 1.298746969930e+03 -5.742827888983e+03 1.801020943241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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0.00513 0.29089 0.28946 -0.20514 -0.00012 0.11841 0.00690 -0.10494 1.06048 -0.05653 -0.78878 -0.76960 0.09885 -1.02022 1.35494 -0.96239 -0.26630 0.01058 1.01532 -0.32708 -0.43707 -2.32478 -0.59507 -0.55788 1.32440 0.80936 -2.40508 -0.31887 -0.00574 0.63366 -1.97941 -1.31880 0.31222 -0.41366 -0.02434 0.00031 -0.08266 -0.06017 -0.26540 -0.08351 0.01875 -0.03391 -0.07784 -0.00022 -0.13272 0.00713 -0.02595 -0.02419 -0.01162 0.00238 -0.00450 0.07201 0.02001 0.00668 -0.04505 -0.01845 -0.00102 -0.05402 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97458 1.01041 1.08805 0.92861 1.78311 1.80264 1.80178 0.22881 0.22786 0.22736 0.67373 0.91603 0.91121 0.58872 0.98197 0.94058 1.13099 0.86133 1.02560 0.91703 1.11540 1.39463 1.40633 0.35690 0.50742 0.49047 1.13227 0.85944 0.93630 0.90879 1.05091 1.31772 1.07540 0.30039 0.47644 0.27318 1.13252 0.85918 0.97334 0.86543 1.25930 1.03923 1.07803 0.39060 0.38462 0.26631 1.15912 0.83112 0.82404 0.74653 0.98197 1.14140 1.00504 0.14933 0.46051 0.14956 1.17437 0.81414 0.76388 0.30750 0.81637 0.82206 0.93882 -0.13363 0.18834 -0.20207 1.17438 0.81406 0.74653 0.66041 0.89366 0.97903 0.73200 0.12870 0.20064 0.06307 1.17450 0.81404 0.78754 0.26552 0.89765 0.75077 0.84432 0.09138 0.16522 0.09165 1.17446 0.81407 0.77703 0.28070 0.75771 0.82490 0.94889 -0.03392 0.19007 -0.15380 1.17434 0.81411 0.74763 0.55357 0.92521 0.79241 0.90708 0.16368 0.25135 0.09000 1.17436 0.81410 0.75267 0.55075 0.89957 0.76763 0.95493 -0.00126 0.23027 0.16410 1.17432 0.81418 0.74912 0.52397 0.90457 0.80323 0.93068 -0.00990 0.27188 0.16078 1.17434 0.81413 0.75063 0.54502 0.92901 0.79032 0.90830 0.10866 0.24292 0.10313 1.17435 0.81416 0.75131 0.53586 0.90729 0.78839 0.93541 0.04095 0.24523 0.14936 1.17435 0.81412 0.75060 0.55627 0.93889 0.78024 0.91020 0.11262 0.24512 0.08398 1.17452 0.81401 0.78024 0.32230 0.69187 0.84617 0.94954 0.00449 0.18717 -0.08933 1.17438 0.81407 0.75219 0.54079 0.92872 0.77152 0.91327 0.09173 0.22007 -0.00125 1.17439 0.81411 0.75569 0.51389 0.90253 0.77028 0.94008 -0.04413 0.22342 0.13049 1.17448 0.81403 0.74811 0.64685 0.76283 0.84461 0.93347 -0.04247 0.24549 -0.00715 0.50763 0.24150 0.50758 0.24138 0.48206 0.15898 0.51448 0.25503 0.50440 0.18375 0.51494 0.22574 0.51127 0.23878 0.50953 0.23363 0.50913 0.23344 0.51095 0.23121 0.51096 0.22926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.053303 -0.206098 -0.330832 -0.248567 -0.448624 0.510212 -0.392483 0.117408 0.419902 -0.419383 -0.307127 -0.322837 -0.366445 -0.342324 -0.366401 0.319019 -0.205499 -0.180757 -0.120228 0.250861 0.251037 0.358958 0.230492 0.311850 0.259318 0.249953 0.256846 0.257427 0.257840 0.259783 0.00000 -8.49434834e-01 -5.04818455e-02 -5.17207230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1590 -0.1283 -1.3146 2.5310 -145.3223 -120.5509 -111.7218 -0.1997 -7.3328 1.7913 -19.4573 5.3141 14.1432 -0.1997 -7.3328 1.7913 121.1678 -50.7687 -0.5999 48.5527 -6.8701 92.3614 30.7143 -25.8818 20.6643 -7.5999 -14665.6298 -204.4545 -1295.0085 382.5375 -404.5977 302.4574 -69.7327 -475.4474 -70.2478 -2255.6128 -2184.6057 -258.2471 31.4979 -160.0865 80.3731 0 -1304.0690505 6.343E-9 1.012E-4 -14.4660261,3.9509126,10.5151135,-0.1485079,-5.4517789,1.3317914 C01 [X(C14H11Cl1F1N1O2)] -0.8494348 -0.0504818 -0.5172072 @ -0.000037776 0.000000792 -0.000019422 0.000021136 -0.000000428 0.000003087 -0.000023392 -0.000013288 0.000036398 0.000067031 0.000198030 0.000085282 0.000274529 0.000074551 -0.000089625 -0.000082384 0.000023113 0.000036986 -0.000128694 0.000158337 -0.000071416 0.000071995 -0.000486376 -0.000018047 0.000048209 0.000002169 -0.000094824 0.000094555 -0.000006223 -0.000022209 0.000063813 0.000012549 0.000054006 -0.000226928 0.000001421 -0.000016172 -0.000240455 0.000015866 -0.000005051 -0.000196794 0.000023106 0.000092544 -0.000179469 -0.000002284 -0.000058713 0.000171453 -0.000012118 -0.000000620 0.000223968 -0.000006260 0.000036349 0.000309219 -0.000000275 0.000103376 -0.000172940 0.000012239 0.000001630 -0.000021431 0.000016192 -0.000015191 -0.000083817 -0.000020673 0.000000957 -0.000031497 0.000031155 0.000068949 -0.000005850 -0.000006348 -0.000046324 0.000048134 -0.000013682 -0.000021618 -0.000033317 0.000006091 0.000026860 0.000042210 -0.000005119 -0.000044519 0.000017150 -0.000011369 -0.000059860 0.000050458 0.000004010 0.000045288 -0.000033702 0.000010049 0.000047568 -0.000005414 -0.000005226 -0.000055668 268.60670319999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295214 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.60670319999986 0 1 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24380.inp" -scrdir="/scratch/" chk=000295214-Freq.chk nprocshared=4 mem=3GB #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 000295214 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000491 0.000101 0.044736 0.013805 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.490562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.9909232216 220 512 220 72 72 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.60670319999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.905897 0.000000 6.029204 8.134555 0.000000 9.325351 6.648793 3.632933 0.000000 8.607577 5.629881 2.601614 2.365292 0.000000 9.930858 4.208346 3.984837 3.020995 1.422827 0.000000 6.912541 8.025861 1.468910 2.419313 2.451982 3.836200 0.000000 8.353157 6.610152 2.455895 1.267194 1.379764 2.523445 1.535917 0.000000 4.622993 9.479286 1.409283 4.858712 4.006126 5.372118 2.470677 3.775946 0.000000 10.213348 3.700889 4.596536 4.417919 2.430820 1.421005 4.844049 3.755284 5.868817 0.000000 11.094916 3.711398 5.070565 2.937414 2.496023 1.421710 4.564008 3.049969 6.479833 2.460023 0.000000 4.113251 10.602033 2.492502 5.262637 4.998278 6.415156 2.896290 4.413714 1.415162 7.088828 7.364130 0.000000 4.106518 9.811190 2.389296 6.020984 4.717038 5.938031 3.739065 4.836930 1.415548 6.113161 7.202735 2.458794 0.000000 11.578760 2.421300 6.003766 5.421489 3.733143 2.458356 6.181130 4.970813 7.275598 1.408906 2.846282 8.496255 7.472628 0.000000 12.363791 2.424192 6.371788 4.294991 3.770239 2.448871 5.960998 4.456739 7.775620 2.827347 1.410714 8.726142 8.386844 2.463409 0.000000 12.556533 1.410429 6.735585 5.339098 4.219588 2.797918 6.619105 5.219116 8.091066 2.415589 2.427080 9.196558 8.477347 1.405502 1.404401 0.000000 2.794531 11.894655 3.762340 6.672244 6.337685 7.740780 4.310043 5.822421 2.443510 8.309083 8.744818 1.414400 2.830840 9.716868 10.091483 10.497554 0.000000 2.795299 11.191373 3.693339 7.281840 6.115078 7.346583 4.913910 6.146271 2.444883 7.490604 8.605336 2.838622 1.408555 8.832179 9.795386 9.869554 2.457893 0.000000 1.822776 12.143567 4.206880 7.541361 6.789951 8.125015 5.122672 6.540543 2.800219 8.465757 9.274418 2.434986 2.429951 9.848124 10.551320 10.780446 1.405698 1.410612 0.000000 6.891672 8.595985 2.131081 2.715516 3.170634 4.481622 1.107413 2.156916 2.786074 5.526135 5.087158 2.871373 4.104022 6.830952 6.477939 7.205084 4.223705 5.139815 5.168810 0.000000 6.881832 8.598361 2.130785 2.714490 3.173141 4.484240 1.107419 2.156375 2.781796 5.532127 5.085869 2.870088 4.095750 6.836193 6.477331 7.207455 4.219127 5.130081 5.160393 1.802915 0.000000 7.839126 6.141013 2.021823 3.216798 1.027260 2.104742 2.476100 2.028655 3.338285 2.576621 3.397740 4.514164 3.834451 3.982520 4.553146 4.754994 5.761192 5.242881 6.042866 3.244713 3.248321 0.000000 9.475883 4.585845 4.228852 4.923458 2.644397 2.186470 4.805382 4.021773 5.353516 1.096582 3.454147 6.672165 5.375052 2.168633 3.923929 3.411001 7.786562 6.705596 7.784330 5.514928 5.523664 2.340644 0.000000 11.082938 4.602510 5.087517 2.214227 2.737237 2.176427 4.281127 2.757442 6.471534 3.445138 1.091402 7.170275 7.377494 3.937598 2.182438 3.424570 8.579784 8.749657 9.263248 4.697216 4.692398 3.752323 4.350873 0.000000 4.960880 10.591845 2.784296 4.734384 4.970252 6.385630 2.592879 4.110726 2.195562 7.251447 7.154309 1.093415 3.458114 8.636551 8.553573 9.181932 2.166363 3.931899 3.419895 2.372646 2.378526 4.703452 6.993664 6.803971 0.000000 4.975389 9.100402 2.579089 6.093728 4.411699 5.462547 4.045267 4.843138 2.172431 5.409867 6.814188 3.443324 1.093807 6.711343 7.886642 7.817348 3.924540 2.180167 3.429053 4.540179 4.531403 3.425113 4.560696 7.145006 4.356576 0.000000 11.964163 2.647614 6.676314 6.462890 4.618114 3.457754 7.028436 5.922025 7.859221 2.188760 3.939412 9.151296 7.875654 1.093337 3.446744 2.172212 10.297773 9.179410 10.294077 7.692395 7.699229 4.689448 2.518290 5.030784 9.392358 7.010328 0.000000 13.278145 2.648084 7.254954 4.747339 4.673564 3.447827 6.688837 5.155039 8.664214 3.920797 2.184401 9.527899 9.359412 3.445315 1.093679 2.168595 10.916981 10.765874 11.458180 7.138275 7.135764 5.530959 5.017357 2.533239 9.261393 8.909939 4.335199 0.000000 2.925327 12.781408 4.663593 7.218246 7.172936 8.591994 4.970342 6.506119 3.437293 9.254204 9.506421 2.179395 3.924415 10.662872 10.881999 11.375711 1.093598 3.446751 2.174887 4.751652 4.748941 6.684341 8.788552 9.242986 2.492735 5.018134 11.287900 11.653772 0.000000 2.925164 11.605144 4.565621 8.194897 6.823555 7.957430 5.878798 7.013829 3.439334 7.923970 9.279557 3.931983 2.177208 9.203167 10.393563 10.334941 3.446028 1.093388 2.179515 6.144328 6.133315 5.882608 7.039294 9.521291 5.025211 2.520828 9.429679 11.403479 4.345948 0.000000 C14H11ClFNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.60670319999986 AuxInfo=1/0/N:17,18,14,15,10,11,12,13,7,19,16,6,9,8,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s3;s4s5s7;s3;s6;s6;s9;s9;s10;s11;s2s14s15;s12;s13;s1s17s18;s7;s7;s5;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1097797 0.0941154 0.0868073 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= 9870 NPrTT= 50517 LenC2= 7943 LenP2D= 25575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1303.78312778696 -1303.68740026447 0.095727522487 -1303.93810211726 -0.250701852786 -1303.97461548777 -0.036513370512 -1304.06323468222 -0.088619194447 -1304.06761984627 -0.004385164046 -1304.06893914301 -0.001319296743 -1304.06905277875 -0.000113635738 -1304.06906260505 -0.000009826307 -1304.06903807638 0.000024528675 -1304.06903772891 0.000000347470 -1304.06903819519 -0.000000466284 -1304.06903829433 -0.000000099139 -1304.06903832227 -0.000000027934 -1304.06903832431 -0.000000002041 -1304.06903832437 -0.000000000064 -1304.06903832442 -0.000000000049 -1304.06903832 17 1.298746587984e+03 -5.742826614208e+03 1.801020064678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906176. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.14D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.53D+02 3.00D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 8.91D-01 1.57D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 9.08D-04 4.70D-03. 83 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 2.25D-07 3.62D-05. 17 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.53D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 3.83D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.711 -4.886 180.890 -0.082 -0.116 69.996 467.267 -12.528 400.335 -0.259 -0.415 103.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.300S 2018-04-16T16:19:52.000+02:00 -100.71157 -24.27490 -18.82828 -18.75710 -14.05799 -10.02703 -9.99583 -9.99387 -9.98844 -9.97834 -9.97114 -9.93957 -9.93909 -9.93798 -9.93536 -9.93185 -9.92904 -9.92500 -9.92021 -9.19057 -7.01640 -7.00252 -7.00227 -1.10271 -1.00489 -0.96882 -0.88237 -0.82356 -0.79527 -0.77570 -0.72373 -0.71060 -0.70162 -0.68776 -0.65963 -0.59830 -0.58943 -0.57796 -0.56081 -0.53375 -0.51801 -0.50850 -0.48254 -0.46530 -0.46131 -0.44752 -0.44082 -0.43199 -0.42247 -0.41125 -0.40664 -0.39717 -0.39679 -0.38649 -0.37881 -0.36911 -0.36236 -0.36186 -0.35405 -0.34674 -0.33629 -0.32148 -0.32094 -0.31044 -0.28173 -0.27778 -0.27375 -0.25735 -0.24751 -0.22631 -0.21751 -0.20753 -0.07012 -0.06445 -0.05804 -0.05322 -0.02411 -0.01341 0.01766 0.04141 0.07052 0.07298 0.07493 0.07952 0.09108 0.10268 0.11570 0.12658 0.13029 0.13616 0.13951 0.14896 0.15214 0.16635 0.16655 0.17634 0.18688 0.19068 0.20704 0.21753 0.23278 0.23380 0.24846 0.25602 0.26588 0.26776 0.26980 0.28728 0.28764 0.28956 0.29489 0.31101 0.31325 0.31788 0.32619 0.33287 0.33736 0.33861 0.34210 0.34650 0.35508 0.35992 0.36768 0.37299 0.37566 0.37604 0.38663 0.39285 0.39797 0.39966 0.40562 0.41563 0.41714 0.43032 0.43749 0.44719 0.46076 0.46971 0.47895 0.48463 0.49396 0.50999 0.51280 0.55904 0.56566 0.58388 0.59449 0.59957 0.60552 0.61155 0.61750 0.64048 0.66768 0.67563 0.67775 0.70564 0.71983 0.75159 0.76707 0.78986 0.79573 0.82748 0.83037 0.85805 0.87181 0.88212 0.88978 0.89654 0.90309 0.91109 0.93137 0.93862 0.95024 0.96213 0.97690 0.99839 1.00308 1.02319 1.03917 1.05983 1.08614 1.09888 1.14388 1.15241 1.19923 1.21804 1.24933 1.25819 1.28860 1.31885 1.34912 1.40833 1.44020 1.45001 1.68411 1.77993 1.93453 5.86649 5.89757 5.90099 8.79586 22.23410 22.26944 22.41337 22.48248 22.49354 22.54196 22.55084 22.57605 22.59374 22.60059 22.66023 22.66776 22.74384 22.74897 31.48483 41.52359 41.54416 52.98956 217.69741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.053391 -0.206102 -0.330844 -0.248673 -0.448637 0.509939 -0.392573 0.117629 0.419929 -0.419274 -0.307131 -0.322923 -0.366408 -0.342364 -0.366441 0.319103 -0.205570 -0.180855 -0.120042 0.250893 0.251069 0.358986 0.230484 0.311877 0.259369 0.249958 0.256869 0.257458 0.257856 0.259811 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 15 16 17 18 19 Cl F O O N C C C C C C C C C C C C C C -0.053391 -0.206102 -0.330844 -0.248673 -0.089651 0.509939 0.109389 0.117629 0.419929 -0.188790 0.004746 -0.063554 -0.116450 -0.085496 -0.108983 0.319103 0.052286 0.078956 -0.120042 0.00000 -8.79138107e-01 -4.67232343e-01 7.63694501e-03 2.85711390e+02 -4.88575033e+00 1.80889850e+02 -8.18711071e-02 -1.16475220e-01 6.99959567e+01 -5.7267 -0.0009 0.0010 0.0020 1.7675 7.2127 21.1776 33.8959 37.1678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1633 33.8149 37.1661 55.6998 72.8211 125.1406 127.2002 151.0830 153.0719 191.4180 252.9025 296.8727 314.2982 317.4993 372.3195 394.5720 411.0371 415.0180 415.9156 438.8403 497.0801 506.5820 514.8577 591.7234 612.2276 623.0603 631.9541 659.6229 695.1605 714.0375 757.5683 769.7282 805.9304 808.0921 813.7732 821.7590 845.3520 849.7692 932.0210 932.7723 944.8247 951.4715 976.9758 992.3386 992.5469 1001.8111 1005.4251 1073.1990 1110.7962 1111.0897 1156.9059 1176.3026 1196.6131 1202.6947 1212.8158 1217.5713 1268.4818 1291.7748 1297.6646 1338.5192 1374.7534 1381.3313 1403.4004 1412.5054 1452.5496 1476.0657 1497.1901 1530.7701 1589.1936 1603.1435 1608.2246 1619.9267 1625.9500 2982.6511 3047.7227 3129.5584 3159.4732 3160.0312 3171.5530 3177.5163 3179.5863 3181.2737 3195.6976 3468.9203 7.4755 3.7333 9.2318 7.7715 7.0649 7.3156 8.6549 3.2859 8.5908 4.9574 8.5601 10.1088 8.9557 7.1290 5.8861 5.7054 6.4616 3.0589 3.0124 8.8899 2.7374 6.4451 2.5672 3.4596 6.1531 7.1347 6.7913 6.9593 3.5730 3.6596 1.1523 6.2158 1.2601 6.9856 1.3097 1.5549 1.5282 5.8254 1.3435 1.3583 5.9157 1.3487 1.3119 7.0405 3.9366 2.7679 1.7918 2.6111 1.3067 1.2853 1.4809 1.1874 1.8114 1.0697 3.6557 4.2356 2.1362 1.2655 1.4001 1.4201 5.6070 6.7301 3.5558 3.9225 1.1691 2.0538 2.5819 2.3140 7.3565 6.8706 6.2628 6.3823 6.3166 1.0553 1.1066 1.0905 1.0883 1.0885 1.0908 1.0968 1.0953 1.0978 1.0962 1.0762 0.0020 0.0025 0.0075 0.0142 0.0221 0.0675 0.0825 0.0442 0.1186 0.1070 0.3226 0.5249 0.5212 0.4234 0.4807 0.5233 0.6432 0.3104 0.3070 1.0087 0.3985 0.9745 0.4010 0.7137 1.3589 1.6319 1.5980 1.7841 1.0173 1.0993 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