Gaussian 09 GINC-KIMIK2153 CBGUSER 000117050 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.58229999999986 0 1 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27670.inp" -scrdir="/scratch/" chk=000117050.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000117050 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 15 15 15 16 16 16 17 10 11 17 10 11 15 9 16 17 8 9 10 11 12 13 14 18 14 19 20 21 22 23 24 25 26 1.7635 1.2171 1.217 1.2316 1.3788 1.3791 1.4494 1.3934 1.4951 1.4505 1.3871 1.3797 1.4626 1.4625 1.3797 1.3978 1.3977 1.0837 1.41 1.0879 1.0869 1.0926 1.0937 1.094 1.0939 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 16 8 8 9 7 7 11 6 6 7 2 2 5 3 3 5 8 8 14 9 9 14 12 12 13 5 5 5 21 21 22 6 6 6 24 24 25 1 1 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 11 15 15 16 17 17 9 10 10 11 12 12 7 13 13 5 7 7 5 8 8 14 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 6 6 112.5533 123.7296 123.717 118.52 123.221 118.1143 121.9434 108.0648 129.9918 108.0492 121.9542 129.9965 122.5021 120.3887 117.1093 129.7388 124.5981 105.663 130.1635 124.1689 105.6675 117.1105 121.9741 120.9154 120.9412 120.3257 118.733 120.9414 119.6646 119.394 110.8256 109.2558 108.1724 110.4607 109.6547 108.4067 109.336 108.0621 110.5034 110.2045 109.377 109.3443 119.6783 118.7128 121.5702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 10 10 15 15 10 10 10 11 11 11 16 16 17 17 9 9 9 17 17 17 9 9 16 16 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 6 6 7 7 8 8 18 18 9 9 19 19 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 9 9 16 16 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 2 7 3 8 3 8 21 22 23 21 22 23 7 13 7 13 24 25 26 24 25 26 1 4 1 4 11 12 11 12 6 13 6 13 2 5 2 5 3 5 3 5 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 20 -179.5923 0.4627 0.4014 -179.5436 179.4972 -0.4595 -0.4965 179.5468 166.3229 44.3824 -73.4378 -13.6842 -135.6247 106.5551 -94.5108 85.5401 89.9495 -89.9996 40.51 -79.452 160.9487 -143.7201 96.3179 -23.2814 -6.7114 175.562 177.7319 0.0053 179.9046 -0.0079 0.0054 -179.9071 -179.9215 0.0291 -0.0466 179.9041 179.7777 -0.2736 -0.1107 179.838 -179.6952 0.2649 0.2079 -179.8321 -0.0132 179.9616 -179.9046 0.0702 179.922 -0.0023 -0.0297 -179.9541 0.0122 179.9867 -179.9629 0.0116 0.0096 -179.965 179.9351 -0.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 7061 LenP2D= 23565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.30D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00109 0.01024 0.01142 0.01299 0.01387 0.01657 0.01746 0.01971 0.02005 0.02019 0.02056 0.02063 0.02172 0.02243 0.02325 0.03132 0.04065 0.07341 0.07468 0.07589 0.07808 0.08584 0.09232 0.15410 0.15852 0.15917 0.15997 0.16012 0.16067 0.16332 0.16767 0.16788 0.21694 0.22175 0.23881 0.24073 0.24998 0.25011 0.25061 0.25083 0.25134 0.25428 0.26291 0.29319 0.32150 0.33442 0.34344 0.34391 0.34401 0.34477 0.34543 0.34786 0.35054 0.35184 0.35338 0.35530 0.35865 0.38226 0.40354 0.41688 0.43087 0.44126 0.44864 0.46125 0.48001 0.48458 0.49228 0.50467 0.89269 0.93097 0.96068 RFO step: Lambda=-1.20060281D-07. 1 2 3 0.00158710 0.00000312 0.00000000 0.00000302 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.61520 2.37600 2.37104 2.33490 2.68596 2.69389 2.76889 2.72517 2.82060 2.59992 2.68081 2.66106 2.84063 2.83248 2.64558 2.68881 2.68247 2.06750 2.66771 2.06794 2.06861 2.08175 2.08443 2.08440 2.08412 2.08308 2.07917 1.95732 2.16037 2.16549 2.05641 2.17408 2.05220 2.09904 1.88547 2.29809 1.89559 2.13594 2.25134 2.13550 2.08990 2.05624 2.17093 2.26680 1.84543 2.18566 2.25666 1.84086 2.04902 2.10677 2.12740 2.11706 2.07000 2.09610 2.10888 2.09347 2.08084 1.87971 1.92930 1.92821 1.91633 1.91517 1.89520 1.91407 1.90539 1.89123 1.92769 1.91148 1.91359 2.08484 1.96477 2.23341 3.11984 -0.01444 -0.01841 3.13049 -3.13475 0.01158 0.00349 -3.13336 3.12787 1.03435 -1.06384 -0.00998 -2.10351 2.08149 -1.11738 1.96311 1.98950 -1.21318 1.35112 -0.76309 -2.84634 -1.75823 2.41075 0.32750 -0.07886 3.08239 3.02810 -0.09383 3.10413 -0.01259 -0.00478 -3.12150 3.10356 0.02195 -0.07964 3.12193 -3.12220 0.01153 0.05718 -3.09227 -3.14034 -0.00375 -0.02577 3.11081 -0.00089 3.13785 -3.11215 0.02659 -3.10210 0.04718 -0.01886 3.13042 0.00421 -3.13639 -3.13450 0.00809 0.00585 -3.13674 3.13964 -0.00295 -0.00003 0.00004 -0.00004 -0.00001 -0.00010 0.00009 0.00001 0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00043 0.00000 0.00003 0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00004 0.00003 0.00000 0.00004 0.00007 0.00005 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00010 -0.00005 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00008 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00010 0.00020 -0.00010 -0.00011 0.00014 -0.00003 0.00003 -0.00001 0.00003 -0.00009 0.00010 -0.00007 0.00009 0.00006 -0.00015 0.00024 0.00029 0.00003 0.00008 -0.00010 -0.00030 0.00011 -0.00009 0.00389 0.00398 0.00395 0.00366 0.00375 0.00372 -0.00065 -0.00060 -0.00069 -0.00064 -0.00022 -0.00013 -0.00005 -0.00018 -0.00009 -0.00002 -0.00008 -0.00008 -0.00012 -0.00012 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00010 -0.00004 -0.00009 -0.00011 -0.00017 -0.00012 -0.00018 -0.00003 0.00018 -0.00003 0.00019 0.00010 0.00000 0.00009 0.00000 0.00006 -0.00008 0.00011 -0.00003 -0.00009 0.00001 0.00001 0.00010 -0.00001 -0.00011 0.00013 0.00003 0.00008 0.00004 -0.00006 -0.00003 -0.00022 0.00020 0.00003 0.00010 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00010 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00024 0.00019 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00009 -0.00014 0.00005 -0.00005 0.00007 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00022 0.00010 0.00003 -0.00001 0.00006 0.00004 0.00000 0.00006 -0.00002 0.00008 -0.00021 0.00009 -0.00008 0.00008 -0.00001 -0.00043 -0.00006 0.00019 0.00055 0.00014 0.00021 -0.00047 -0.00040 0.00074 0.00083 0.00070 0.00143 0.00151 0.00138 -0.00001 -0.00016 0.00036 0.00021 -0.00171 -0.00185 -0.00198 -0.00206 -0.00219 -0.00232 -0.00057 -0.00057 -0.00020 -0.00021 0.00014 0.00007 0.00025 0.00019 -0.00012 0.00003 -0.00027 -0.00012 0.00027 -0.00012 0.00040 0.00001 -0.00021 -0.00028 -0.00014 -0.00021 -0.00010 0.00002 -0.00018 -0.00006 0.00005 0.00012 -0.00010 -0.00003 0.00003 0.00008 -0.00009 -0.00005 0.00007 0.00002 0.00000 -0.00005 -0.00035 0.00004 -0.00003 0.00002 -0.00019 0.00016 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00014 0.00014 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00032 0.00030 -0.00007 -0.00012 0.00020 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00011 0.00002 0.00001 0.00014 -0.00015 -0.00019 0.00023 0.00022 0.00063 0.00005 -0.00008 -0.00036 -0.00049 0.00464 0.00480 0.00465 0.00509 0.00526 0.00510 -0.00066 -0.00077 -0.00033 -0.00044 -0.00193 -0.00197 -0.00203 -0.00224 -0.00228 -0.00234 -0.00065 -0.00065 -0.00032 -0.00032 0.00014 0.00007 0.00024 0.00017 -0.00017 -0.00006 -0.00031 -0.00020 0.00016 -0.00029 0.00028 -0.00016 -0.00024 -0.00011 -0.00016 -0.00003 0.00000 0.00003 -0.00009 -0.00006 0.00011 0.00004 0.00001 -0.00006 -0.00005 0.00009 -0.00008 0.00006 0.00005 -0.00008 0.00012 -0.00002 3.61486 2.37605 2.37101 2.33492 2.68577 2.69405 2.76893 2.72522 2.82062 2.59996 2.68081 2.66105 2.84064 2.83243 2.64560 2.68885 2.68247 2.06750 2.66770 2.06794 2.06861 2.08175 2.08446 2.08437 2.08410 2.08308 2.07917 1.95731 2.16038 2.16549 2.05627 2.17422 2.05220 2.09904 1.88547 2.29809 1.89558 2.13595 2.25134 2.13550 2.08990 2.05623 2.17094 2.26674 1.84547 2.18561 2.25672 1.84084 2.04902 2.10677 2.12739 2.11707 2.06997 2.09612 2.10886 2.09346 2.08086 1.87939 1.92960 1.92814 1.91621 1.91537 1.89521 1.91410 1.90544 1.89124 1.92768 1.91137 1.91360 2.08486 1.96491 2.23326 3.11965 -0.01422 -0.01820 3.13112 -3.13471 0.01150 0.00313 -3.13385 3.13251 1.03915 -1.05919 -0.00489 -2.09825 2.08659 -1.11804 1.96234 1.98918 -1.21362 1.34919 -0.76506 -2.84837 -1.76047 2.40846 0.32515 -0.07951 3.08173 3.02778 -0.09416 3.10426 -0.01252 -0.00454 -3.12133 3.10339 0.02188 -0.07994 3.12173 -3.12204 0.01124 0.05747 -3.09244 -3.14058 -0.00386 -0.02594 3.11078 -0.00090 3.13787 -3.11225 0.02652 -3.10200 0.04722 -0.01885 3.13036 0.00415 -3.13630 -3.13458 0.00815 0.00590 -3.13682 3.13976 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.008809 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.414403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 15 15 15 16 16 16 17 10 11 17 10 11 15 9 16 17 8 9 10 11 12 13 14 18 14 19 20 21 22 23 24 25 26 1.9131 1.2573 1.2547 1.2356 1.4213 1.4255 1.4652 1.4421 1.4926 1.3758 1.4186 1.4082 1.5032 1.4989 1.4 1.4229 1.4195 1.0941 1.4117 1.0943 1.0947 1.1016 1.103 1.103 1.1029 1.1023 1.1002 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 10 11 9 9 16 8 8 9 7 7 11 6 6 7 2 2 5 3 3 5 8 8 14 9 9 14 12 12 13 5 5 5 21 21 22 6 6 6 24 24 25 1 1 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 11 15 15 16 17 17 9 10 10 11 12 12 7 13 13 5 7 7 5 8 8 14 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 6 6 112.146 123.7802 124.0736 117.8238 124.5655 117.5823 120.2663 108.0293 131.6707 108.6093 122.3802 128.9922 122.3549 119.7424 117.814 124.3849 129.8779 105.7356 125.229 129.2968 105.4735 117.4 120.7087 121.891 121.2984 118.6022 120.098 120.8298 119.9469 119.2233 107.6995 110.5408 110.4785 109.7978 109.7312 108.5868 109.6681 109.1708 108.3596 110.4484 109.5195 109.6405 119.4527 112.573 127.965 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 11 11 15 15 10 10 15 15 10 10 10 11 11 11 16 16 17 17 9 9 9 17 17 17 9 9 16 16 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 6 6 7 7 8 8 18 18 9 9 19 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 9 9 16 16 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 2 7 3 8 3 8 21 22 23 21 22 23 7 13 7 13 24 25 26 24 25 26 1 4 1 4 11 12 11 12 6 13 6 13 2 5 2 5 3 5 3 5 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 178.7535 -0.8275 -1.0551 179.3639 -179.6081 0.6637 0.1998 -179.5284 179.2138 59.2637 -60.9533 -0.5721 -120.5222 119.2608 -64.0214 112.4781 113.9902 -69.5103 77.4133 -43.7217 -163.0831 -100.7394 138.1256 18.7642 -4.5184 176.6077 173.4976 -5.3763 177.8534 -0.7214 -0.2741 -178.8489 177.8211 1.2574 -4.5628 178.8735 -178.8888 0.6606 3.2764 -177.1742 -179.9281 -0.215 -1.4767 178.2364 -0.0513 179.7853 -178.3133 1.5233 -177.7375 2.703 -1.0807 179.3599 0.2411 -179.7017 -179.5934 0.4638 0.3349 -179.7218 179.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.58229999999986 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.916774 0.000000 6.412840 4.629719 0.000000 2.603385 4.109365 7.850940 0.000000 5.041663 2.351148 2.355430 6.053822 0.000000 2.769811 2.964214 5.901664 2.343340 4.369347 0.000000 3.611789 2.375270 3.470471 4.497425 2.264741 2.431312 0.000000 4.558873 3.472926 2.370509 5.800706 2.264989 3.704882 1.387145 0.000000 3.088763 3.040881 4.731685 3.615356 3.618477 1.393395 1.379736 2.419308 0.000000 4.007347 1.217076 3.479418 4.709034 1.378787 3.068900 1.462577 2.306845 2.576162 0.000000 5.371692 3.477846 1.217014 6.660965 1.379099 4.726554 2.306554 1.462498 3.628596 2.293811 0.000000 5.042403 4.735288 3.033204 6.373464 3.618696 4.240669 2.419383 1.379676 2.847318 3.628847 2.576086 0.000000 3.723421 4.410495 5.090989 4.434036 4.580181 2.422003 2.369677 2.751449 1.397842 3.786064 4.191268 2.442969 0.000000 4.661504 5.096746 4.403083 5.770882 4.580235 3.716161 2.751579 2.369528 2.443081 4.191492 3.785857 1.397711 1.409956 0.000000 6.060330 2.973935 2.981383 6.981901 1.449434 5.556577 3.671508 3.671654 4.983800 2.494253 2.494380 4.983893 6.016488 6.016489 0.000000 4.149810 3.520406 6.712097 2.812754 5.105868 1.495104 3.381554 4.607773 2.483196 3.821552 5.550064 5.125964 3.294544 4.562042 6.176334 0.000000 1.763538 3.423419 6.715997 1.231574 5.071893 1.450501 3.377230 4.628311 2.502025 3.769364 5.547045 5.178755 3.362816 4.635637 6.128028 2.526492 0.000000 5.977305 5.630304 2.905746 7.440761 4.166358 5.324351 3.408477 2.159015 3.931006 4.462831 2.900516 1.083688 3.428525 2.164342 5.394796 6.179864 6.237204 0.000000 3.933326 5.175736 6.170853 4.311563 5.615427 2.665000 3.366266 3.838940 2.161733 4.714804 5.278320 3.415431 1.087883 2.155508 7.036941 3.337129 3.420372 4.310963 0.000000 5.406246 6.177084 5.158525 6.515577 5.611003 4.581920 3.838297 3.360918 3.419312 5.277045 4.707830 2.153742 2.161843 1.086877 7.031913 5.343390 5.431873 2.492441 2.466395 0.000000 6.955390 4.010517 2.635920 7.994267 2.102556 6.432077 4.341087 4.011648 5.705958 3.378113 2.619181 5.187307 6.589282 6.373420 1.092616 7.036087 7.086717 5.387282 7.649526 7.317380 0.000000 6.411907 2.825543 3.856051 6.929505 2.083862 5.598680 4.029605 4.276230 5.229952 2.706089 3.272441 5.617425 6.373863 6.535066 1.093655 5.978644 6.214194 6.117249 7.338615 7.577514 1.795915 0.000000 5.826975 3.151576 3.566870 6.935466 2.070483 5.805749 4.092543 4.191859 5.337466 2.872326 3.099983 5.493299 6.411611 6.476406 1.094042 6.575228 6.124103 5.923002 7.401424 7.494502 1.787418 1.774436 0.000000 4.833020 3.247901 6.204879 3.759537 4.618831 2.124830 3.174928 4.296828 2.646923 3.463068 5.084601 4.920604 3.527812 4.578882 5.621517 1.093868 3.359594 5.918124 3.800508 5.416185 6.411477 5.332200 6.167498 0.000000 4.638274 4.552150 7.295432 3.271089 5.933151 2.108441 4.008133 5.081297 2.891639 4.708284 6.188465 5.327707 3.242082 4.519593 7.093351 1.093710 3.057728 6.345573 2.967787 5.114967 7.893445 6.945234 7.533456 1.794196 0.000000 4.352143 3.718736 7.489099 2.427470 5.658818 2.138729 4.169590 5.482377 3.373944 4.323084 6.296113 6.114950 4.284724 5.589146 6.567846 1.092818 2.615233 7.180075 4.265283 6.380749 7.506234 6.254036 6.868654 1.784383 1.783893 0.000000 0.6777666 0.3327272 0.2815807 -14.05903 -10.05327 -10.03281 -10.03180 -9.97959 -9.94575 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-0.14842 -0.30230 0.07499 -0.32093 0.04801 -0.37265 0.77004 0.71489 1.00203 -0.05195 -0.76047 -0.03048 -0.17636 -0.02050 0.90114 0.87680 -0.40714 -0.39707 0.46123 -0.18908 -0.35214 0.11544 -1.20593 -1.43871 -0.91921 0.08269 0.41302 0.02286 -0.37831 -0.23413 -0.02402 -0.01533 0.05205 -0.00054 -0.01363 0.01345 -0.05193 -0.05339 0.04500 0.03109 0.06878 0.00844 -0.12057 -0.01769 0.05576 0.02331 -0.00553 0.01081 0.00951 0.04395 0.00875 -0.00499 -0.00818 -0.01065 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97479 1.00989 1.09888 0.89644 1.80161 1.80171 1.78457 0.22698 0.22732 0.22829 0.91290 0.91048 0.69618 0.91804 0.95087 0.58196 1.13247 0.85916 0.97502 0.84904 1.20256 1.20270 0.99210 0.32408 0.29331 0.34261 1.13247 0.85919 0.97558 0.83996 1.10358 1.29719 0.99768 0.21790 0.41029 0.34483 1.13252 0.85916 0.97848 0.84479 1.05943 1.05422 1.26910 0.23973 0.33168 0.40073 1.15912 0.83099 0.82887 0.66771 0.99514 0.99305 1.14218 0.04646 0.07753 0.41928 1.15912 0.83113 0.80484 0.76920 1.01445 1.15126 0.92180 0.13367 0.32551 0.10182 1.17421 0.81358 0.75402 0.44662 0.94833 0.92276 0.79955 -0.11275 0.03473 0.21724 1.17423 0.81366 0.75575 0.44040 0.91979 0.94886 0.79614 -0.13243 -0.11601 0.20847 1.17427 0.81385 0.76234 0.30686 0.87682 0.92718 0.81654 -0.21069 -0.05044 0.17751 1.17438 0.81377 0.79359 0.15396 0.86319 0.93366 0.76223 0.10868 0.12644 0.15423 1.17439 0.81385 0.79475 0.15236 0.91252 0.88499 0.75862 0.09208 0.18257 0.15424 1.17434 0.81396 0.75552 0.56790 0.95353 0.93780 0.74414 0.14818 0.10398 0.20107 1.17439 0.81396 0.75935 0.53735 0.94511 0.92452 0.74990 0.17989 0.03835 0.22548 1.17440 0.81410 0.75986 0.51628 0.91295 0.95445 0.74704 -0.06341 0.14976 0.22970 1.17417 0.81439 0.73589 0.69404 0.92584 0.82130 0.97504 0.16760 0.09652 0.21159 1.17427 0.81430 0.73831 0.71097 0.95732 0.97524 0.75326 0.19906 0.21126 0.09218 1.17457 0.81423 0.79251 0.38672 0.84382 0.80196 0.83235 0.12143 0.17104 0.10343 0.51503 0.20471 0.51532 0.22343 0.51767 0.23713 0.50841 0.22956 0.51115 0.23385 0.51274 0.23194 0.51376 0.24482 0.51583 0.24638 0.50780 0.21267 -2.0608 2.9626 2.4889 4.3839 -123.5004 -95.3005 -101.5711 15.5202 5.7151 -0.1993 -16.7097 11.4902 5.2195 15.5202 5.7151 -0.1993 -68.2613 48.3356 45.0197 -46.6036 7.3488 42.9574 -12.1399 -4.2942 8.6271 -2.1943 -3731.0487 -1295.3393 -666.7613 188.0440 116.9276 31.4421 -14.0780 103.1122 -17.0805 -702.9560 -629.7973 -361.6171 -19.4978 39.0092 -2.5846 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 0 243.58229999999986 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802761 0.000000 6.907596 4.703030 0.000000 2.740635 4.637186 8.199899 0.000000 5.706144 2.370576 2.381171 6.434324 0.000000 2.751991 3.209535 6.089195 2.347565 4.515801 0.000000 3.878596 2.502804 3.592078 4.677409 2.332100 2.497223 0.000000 4.751505 3.592652 2.490600 5.978236 2.327863 3.788014 1.418623 0.000000 2.987220 3.247230 4.875971 3.659964 3.719227 1.442097 1.408172 2.451360 0.000000 4.639946 1.257327 3.562571 5.048835 1.421348 3.182115 1.503194 2.364761 2.656536 0.000000 5.831431 3.561187 1.254701 6.966359 1.425544 4.859831 2.369858 1.498881 3.707395 2.362208 0.000000 4.946284 4.891631 3.176689 6.458074 3.698387 4.319479 2.469743 1.399981 2.878349 3.708923 2.616732 0.000000 3.252975 4.634367 5.249056 4.372587 4.691513 2.477914 2.424306 2.787427 1.422855 3.886401 4.268156 2.462076 0.000000 4.266196 5.297879 4.568037 5.745670 4.686281 3.779896 2.813648 2.409156 2.470695 4.291177 3.854690 1.419505 1.411690 0.000000 6.877626 2.951686 2.976214 7.442071 1.465233 5.724184 3.753621 3.750894 5.103373 2.546180 2.553343 5.078461 6.144949 6.137341 0.000000 4.166778 3.177669 6.584359 2.850462 4.810658 1.492600 3.185547 4.492617 2.513335 3.465282 5.359830 5.169537 3.550748 4.758517 5.842037 0.000000 1.913083 3.975885 7.070515 1.235577 5.463649 1.375820 3.557063 4.798634 2.494762 4.128680 5.855050 5.239467 3.225887 4.563547 6.592664 2.454061 0.000000 5.891168 5.765478 3.019932 7.537648 4.222988 5.413512 3.458877 2.172861 3.972274 4.532823 2.910604 1.094074 3.462395 2.202942 5.463696 6.231418 6.313898 0.000000 3.182578 5.394767 6.338766 4.105876 5.725227 2.678550 3.412779 3.881732 2.170901 4.805750 5.360586 3.451842 1.094307 2.177102 7.163688 3.727425 3.116285 4.368124 0.000000 4.857256 6.387903 5.330865 6.434939 5.722918 4.644819 3.908103 3.408171 3.453190 5.384416 4.779812 2.182808 2.167958 1.094659 7.158137 5.624259 5.303250 2.544047 2.494908 0.000000 7.616496 4.006475 2.519721 8.400723 2.083728 6.581356 4.390233 4.034357 5.790773 3.418601 2.602162 5.216871 6.669292 6.435297 1.101612 6.764596 7.482395 5.381462 7.733437 7.380920 0.000000 7.409807 2.966436 3.734649 7.592990 2.120793 5.904237 4.175076 4.346989 5.448112 2.863263 3.275285 5.690965 6.570310 6.673389 1.103035 5.738814 6.848305 6.129689 7.547016 7.710901 1.803707 0.000000 6.745646 2.997870 3.723486 7.345845 2.120004 5.904540 4.171678 4.337965 5.429340 2.873165 3.267453 5.669243 6.545051 6.645999 1.103018 6.116756 6.573284 6.105651 7.518474 7.679701 1.802956 1.791351 0.000000 4.644120 2.334792 6.238578 3.411507 4.225539 2.133602 3.119953 4.451027 2.926380 2.903166 5.023639 5.383437 4.188159 5.252120 5.060726 1.102868 3.048233 6.406985 4.572889 6.219629 6.044304 4.849201 5.297388 0.000000 4.838328 3.771431 6.514378 3.744248 5.004396 2.126866 3.332032 4.428264 2.679646 3.814881 5.360269 4.948070 3.429537 4.503321 6.097544 1.102319 3.266520 5.953214 3.596938 5.289927 6.922827 5.940461 6.549463 1.811319 0.000000 4.405165 3.978437 7.665868 2.401432 5.828015 2.114933 4.218957 5.546493 3.402473 4.448609 6.432622 6.160362 4.301021 5.608872 6.787561 1.100249 2.509500 7.234512 4.236337 6.391249 7.753895 6.640222 6.971660 1.799373 1.800266 0.000000 0.6898326 0.3084096 0.2538376 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 7008 LenP2D= 23292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1218.38701633129 -1217.76914569140 0.617870639896 -1218.42272430285 -0.653578611452 -1218.71892375972 -0.296199456871 -1218.74195514631 -0.023031386592 -1218.78524424854 -0.043289102228 -1218.78620803246 -0.000963783923 -1218.78655434484 -0.000346312382 -1218.78665658799 -0.000102243145 -1218.78667833594 -0.000021747949 -1218.78668375269 -0.000005416755 -1218.78675636779 -0.000072615100 -1218.78675664837 -0.000000280579 -1218.78675648752 0.000000160853 -1218.78675676712 -0.000000279603 -1218.78675678974 -0.000000022619 -1218.78675679044 -0.000000000703 -1218.78675679062 -0.000000000179 -1218.78675679062 -0.000000000001 -1218.78675679068 -0.000000000053 -1218.78675679 20 1.215232895595e+03 -5.511143952171e+03 1.754223366088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330437. IVT= 137378 IEndB= 137378 NGot= 2818572288 MDV= 2632064440 LenX= 2632064440 LenY= 2632025583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.10778442e-01 1.16555920e+00 9.79213852e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020742237 0.010184811 -0.029912594 0.025560905 -0.058586423 0.009018928 -0.063741215 0.001573082 -0.008910187 0.017855434 -0.007949613 0.003779643 -0.028630518 -0.031955469 0.002128788 0.046598778 -0.028860411 -0.026894958 -0.001241628 0.005703753 0.000609884 0.006995084 0.007583935 0.000433746 -0.003994502 0.010051255 -0.005284859 0.007348390 0.033168500 -0.002020566 0.028639096 0.020913786 0.002344635 -0.008581114 0.010625470 -0.002019911 -0.001387651 0.019189451 -0.000144080 0.009958339 0.007340546 0.001330816 0.003694527 -0.007603943 -0.003346518 -0.001827929 0.002871356 -0.013696708 -0.011411079 0.004976448 0.068069275 -0.007087129 0.002177924 -0.001283006 0.005734699 0.000184154 0.000248475 0.001115011 0.005573595 -0.000440269 -0.004059305 0.003690234 0.000485754 -0.000082355 -0.004469297 0.004327128 -0.002664644 -0.007132190 -0.004933646 -0.004914115 -0.000892276 0.002186156 0.004293844 0.005154685 0.006922486 0.002571313 -0.003513362 -0.002998412 0.068069275 0.017768902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.81844725675 -1218.81866341976 -0.000216163012 -1218.81868177549 -0.000018355729 -1218.81867623922 0.000005536271 -1218.81868264266 -0.000006403448 -1218.81868268383 -0.000000041161 -1218.81868279974 -0.000000115915 -1218.81868280963 -0.000000009892 -1218.81868281088 -0.000000001251 -1218.81868281087 0.000000000009 -1218.81868281097 -0.000000000092 -1218.81868281 11 1.214031890862e+03 -5.452072333864e+03 1.725317949366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330437. IVT= 137378 IEndB= 137378 NGot= 2818572288 MDV= 2632064440 LenX= 2632064440 LenY= 2632025583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700378 -18.788008 -18.786229 -18.785093 -14.082274 -14.074666 -10.063558 -10.045569 -10.042466 -9.999414 -9.962633 -9.959188 -9.953184 -9.952922 -9.952017 -9.948599 -9.945914 -9.179096 -7.004214 -6.992038 -6.990956 -1.006065 -1.003034 -0.985011 -0.910372 -0.902590 -0.824122 -0.758581 -0.753068 -0.728846 -0.677261 -0.667203 -0.637926 -0.613882 -0.583540 -0.564592 -0.509665 -0.487249 -0.477070 -0.472894 -0.456816 -0.454699 -0.438865 -0.434618 -0.417883 -0.400134 -0.398555 -0.393659 -0.388151 -0.379692 -0.377920 -0.374781 -0.368221 -0.363797 -0.361054 -0.354096 -0.289253 -0.278493 -0.275479 -0.271275 -0.261153 -0.255910 -0.251772 -0.243380 -0.238453 -0.138815 -0.099064 -0.052984 -0.041231 -0.037932 -0.001391 0.057796 0.068363 0.076534 0.079888 0.090558 0.093966 0.103168 0.112730 0.125371 0.135408 0.143276 0.146681 0.156493 0.159011 0.164787 0.173871 0.183468 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29.116763 29.116856 29.117044 22.045972 22.044440 15.958888 15.955400 15.955659 15.955667 15.950678 15.950931 15.954491 15.954377 15.955823 15.957439 15.956885 21.398349 20.480221 20.496669 20.497632 2.549148 2.396103 2.661138 2.061576 2.190612 1.613252 2.734058 1.691560 1.735854 1.601546 1.751068 1.958338 1.704446 1.597285 1.502092 1.566555 1.662192 1.415530 1.627307 1.182507 1.413783 1.910220 1.725312 1.496355 1.927443 2.010266 1.118428 2.121736 1.401269 1.452766 1.633154 1.594418 1.418681 1.618319 1.282517 1.800984 1.749742 2.212459 2.106853 2.338231 1.926910 2.235566 2.121561 2.359713 1.943236 1.642626 2.641022 2.368532 1.923601 2.211578 1.871162 1.774301 1.588333 1.598091 1.331464 1.644975 1.302018 1.254807 1.572882 1.528823 1.542035 1.231069 1.682388 1.252034 1.464375 1.414034 1.339575 1.704237 1.655540 1.443915 1.350499 1.632519 2.042937 1.718458 1.745527 1.524099 1.612627 1.613547 1.682075 2.012375 1.692924 1.592312 2.057290 1.867223 1.833600 1.835231 2.492093 1.876073 2.538805 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97489 1.01058 1.09156 0.91586 1.80193 1.79920 1.78565 0.22759 0.22801 0.22923 0.90999 0.87257 0.69760 0.96275 0.93295 0.67886 1.13254 0.85912 0.97719 0.86575 1.23052 1.13926 0.99788 0.36726 0.28329 0.35930 1.13255 0.85912 0.97988 0.85601 1.06213 1.30343 0.99965 0.21949 0.42732 0.35763 1.13257 0.85910 0.98389 0.84352 1.06892 1.06845 1.23125 0.23418 0.33856 0.39160 1.15924 0.83097 0.82775 0.70435 0.97287 0.97520 1.12815 0.08146 0.10400 0.42888 1.15913 0.83111 0.81356 0.72838 0.98923 1.12996 0.97237 0.10614 0.32762 0.11816 1.17428 0.81371 0.74751 0.51725 0.93086 0.89458 0.80337 -0.12844 -0.02575 0.21986 1.17431 0.81375 0.75096 0.49732 0.89558 0.93347 0.79465 -0.16503 -0.12715 0.21170 1.17437 0.81390 0.76031 0.36112 0.84566 0.91014 0.81237 -0.17506 -0.06584 0.19355 1.17452 0.81383 0.78941 0.24268 0.83889 0.90572 0.74512 0.10818 0.09900 0.15896 1.17454 0.81389 0.79270 0.22229 0.89257 0.85714 0.73856 0.07663 0.17923 0.16578 1.17439 0.81400 0.75499 0.58718 0.94809 0.92146 0.73998 0.15014 0.10378 0.20551 1.17442 0.81400 0.75988 0.53844 0.95054 0.90299 0.74777 0.16157 0.03395 0.22230 1.17442 0.81413 0.75936 0.53049 0.90633 0.94828 0.74560 -0.05771 0.14428 0.23070 1.17422 0.81442 0.73531 0.70083 0.91035 0.82181 0.96825 0.16581 0.09901 0.21318 1.17426 0.81433 0.73548 0.73345 0.98908 0.94038 0.75699 0.21555 0.18564 0.09472 1.17461 0.81425 0.78416 0.42057 0.84931 0.78694 0.81187 0.11487 0.15729 0.11439 0.50973 0.21380 0.51121 0.21934 0.51315 0.24186 0.50450 0.23306 0.50815 0.24050 0.50790 0.23663 0.50403 0.19953 0.51130 0.25585 0.50626 0.22671 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H -0.087066 -0.212110 -0.197210 -0.152041 -0.212885 -0.175655 0.052792 0.220443 0.369482 0.123693 0.086672 -0.399510 -0.305866 -0.195878 -0.603197 -0.639873 -0.028257 0.276461 0.269450 0.244992 0.262434 0.251349 0.255465 0.296435 0.232853 0.267027 0.00000 -9.22872305e-01 9.90499716e-01 1.16661485e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3457 2.5176 2.9652 4.5424 -127.5674 -94.0904 -104.3018 11.5548 7.8850 -0.6904 -18.9142 14.5628 4.3514 11.5548 7.8850 -0.6904 -105.7915 15.2269 45.3031 -50.2162 -16.1382 45.8565 -25.8783 -17.6012 2.8265 1.1022 -4192.3926 -1328.0686 -655.6091 38.1716 228.4120 -86.1526 114.0655 188.2300 123.0839 -749.2027 -701.2026 -364.0756 26.0894 58.0578 -48.5249 0 -1218.8186828 9.013E-9 3.493E-5 -14.0622404,10.8270607,3.2351797,8.5907479,5.8623268,-0.5132964 C01 [X(C11H9Cl1N2O3)] -0.9228723 0.9904997 1.1666148 @ 0.000030183 -0.000034789 0.000014406 0.000013502 -0.000040048 0.000007498 0.000033232 -0.000014063 0.000018811 -0.000007985 0.000002948 0.000009708 0.000107018 -0.000080690 0.000002728 0.000023777 -0.000023781 -0.000015892 0.000032242 -0.000038955 0.000045397 -0.000029475 -0.000014372 0.000006111 -0.000056321 0.000003419 0.000007004 -0.000139446 0.000061637 -0.000048013 -0.000038121 0.000151494 -0.000026390 0.000006325 0.000003074 -0.000004936 -0.000001888 0.000030890 -0.000022113 0.000017707 -0.000006437 -0.000010875 0.000014611 -0.000032677 0.000039050 -0.000007740 0.000001540 0.000011516 -0.000009107 0.000015631 -0.000042643 0.000005460 0.000002367 -0.000003989 0.000000040 -0.000009743 -0.000004062 0.000003147 -0.000001646 -0.000005558 0.000004500 0.000037833 -0.000002189 -0.000010575 0.000002520 0.000001772 -0.000010716 -0.000004053 0.000014267 0.000006954 0.000012170 0.000012999 0.000007495 -0.000004721 -0.000009499 0.000005182 -0.000019550 0.000004891 243.58229999999986 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000117050 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30311.inp" -scrdir="/scratch/" chk=000117050-Freq.chk nprocshared=12 mem=21GB #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 000117050 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000060 0.120973 0.032432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.9037895469 196 456 196 65 65 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 26 26 26 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 0 243.58229999999986 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802761 0.000000 6.907596 4.703030 0.000000 2.740636 4.637186 8.199899 0.000000 5.706144 2.370576 2.381171 6.434324 0.000000 2.751991 3.209534 6.089195 2.347565 4.515801 0.000000 3.878596 2.502805 3.592077 4.677409 2.332100 2.497223 0.000000 4.751505 3.592652 2.490600 5.978236 2.327863 3.788014 1.418622 0.000000 2.987220 3.247230 4.875971 3.659964 3.719227 1.442098 1.408173 2.451360 0.000000 4.639946 1.257327 3.562571 5.048835 1.421348 3.182115 1.503194 2.364761 2.656536 0.000000 5.831431 3.561187 1.254700 6.966359 1.425544 4.859831 2.369858 1.498881 3.707395 2.362208 0.000000 4.946284 4.891632 3.176689 6.458074 3.698387 4.319480 2.469743 1.399981 2.878349 3.708923 2.616731 0.000000 3.252975 4.634367 5.249056 4.372587 4.691514 2.477915 2.424306 2.787427 1.422855 3.886401 4.268157 2.462077 0.000000 4.266196 5.297879 4.568038 5.745670 4.686281 3.779896 2.813647 2.409156 2.470695 4.291177 3.854691 1.419505 1.411690 0.000000 6.877626 2.951687 2.976214 7.442071 1.465233 5.724184 3.753622 3.750894 5.103374 2.546180 2.553343 5.078462 6.144950 6.137342 0.000000 4.166779 3.177669 6.584359 2.850462 4.810658 1.492600 3.185549 4.492618 2.513336 3.465282 5.359830 5.169538 3.550749 4.758517 5.842037 0.000000 1.913083 3.975885 7.070514 1.235577 5.463649 1.375820 3.557063 4.798634 2.494762 4.128680 5.855050 5.239467 3.225888 4.563547 6.592664 2.454061 0.000000 5.891168 5.765478 3.019932 7.537647 4.222988 5.413512 3.458876 2.172861 3.972273 4.532823 2.910604 1.094073 3.462395 2.202942 5.463696 6.231418 6.313897 0.000000 3.182578 5.394767 6.338765 4.105876 5.725226 2.678550 3.412779 3.881732 2.170900 4.805749 5.360585 3.451842 1.094306 2.177101 7.163687 3.727425 3.116285 4.368124 0.000000 4.857257 6.387903 5.330866 6.434939 5.722918 4.644819 3.908103 3.408172 3.453189 5.384417 4.779812 2.182809 2.167958 1.094659 7.158138 5.624260 5.303250 2.544047 2.494907 0.000000 7.616496 4.006475 2.519720 8.400723 2.083728 6.581356 4.390232 4.034357 5.790773 3.418601 2.602162 5.216870 6.669292 6.435297 1.101612 6.764596 7.482395 5.381461 7.733436 7.380920 0.000000 7.409807 2.966436 3.734649 7.592990 2.120792 5.904236 4.175076 4.346989 5.448112 2.863263 3.275285 5.690965 6.570310 6.673389 1.103035 5.738814 6.848305 6.129688 7.547015 7.710902 1.803707 0.000000 6.745646 2.997871 3.723486 7.345845 2.120004 5.904540 4.171678 4.337965 5.429340 2.873166 3.267453 5.669244 6.545052 6.646000 1.103018 6.116757 6.573285 6.105652 7.518474 7.679702 1.802956 1.791351 0.000000 4.644120 2.334791 6.238578 3.411507 4.225539 2.133602 3.119953 4.451027 2.926380 2.903166 5.023639 5.383438 4.188160 5.252120 5.060726 1.102868 3.048234 6.406985 4.572889 6.219630 6.044304 4.849201 5.297389 0.000000 4.838329 3.771431 6.514378 3.744248 5.004396 2.126867 3.332033 4.428265 2.679647 3.814881 5.360270 4.948071 3.429538 4.503321 6.097544 1.102319 3.266520 5.953214 3.596938 5.289928 6.922827 5.940461 6.549463 1.811319 0.000000 4.405164 3.978436 7.665867 2.401431 5.828014 2.114933 4.218957 5.546493 3.402473 4.448609 6.432622 6.160363 4.301021 5.608871 6.787561 1.100248 2.509500 7.234512 4.236336 6.391249 7.753895 6.640221 6.971661 1.799373 1.800266 0.000000 C11H9ClN2O3 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 0 243.58229999999986 AuxInfo=1/0/N:16,15,14,12,13,8,9,7,11,10,17,1,6,5,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;;s7;s6s7;s2s5s7;s3s5s8;s8;s9;s12s13;s5;s6;s1s4s6;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6898325 0.3084096 0.2538376 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= 7750 NPrTT= 39723 LenC2= 7008 LenP2D= 23292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1218.42752238082 -1217.69607706944 0.731445311380 -1218.38292830994 -0.686851240504 -1218.76773414789 -0.384805837954 -1218.76287669370 0.004857454193 -1218.81725065292 -0.054373959220 -1218.81805075900 -0.000800106078 -1218.81851462751 -0.000463868507 -1218.81856824614 -0.000053618638 -1218.81858453446 -0.000016288314 -1218.81858844918 -0.000003914727 -1218.81862460559 -0.000036156408 -1218.81862483246 -0.000000226868 -1218.81862470043 0.000000132027 -1218.81862508451 -0.000000384075 -1218.81862512330 -0.000000038794 -1218.81862512490 -0.000000001599 -1218.81862512510 -0.000000000202 -1218.81862512516 -0.000000000050 -1218.81862512514 0.000000000011 -1218.81862513 20 1.214032208357e+03 -5.452072861879e+03 1.725318238850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330757. IVT= 137698 IEndB= 137698 NGot= 2818572288 MDV= 2632064120 LenX= 2632064120 LenY= 2632025263 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 5.20D+02 1.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 2.21D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 6.71D-01 7.17D-02. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 6.73D-04 2.10D-03. 67 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.59D-07 4.21D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 2.76D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 4.07D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.169 9.374 168.716 8.903 1.959 96.254 406.581 70.541 380.116 30.648 14.341 164.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.400S 2017-08-28T20:23:44.000+02:00 -100.70037 -18.78800 -18.78623 -18.78509 -14.08228 -14.07466 -10.06355 -10.04557 -10.04246 -9.99941 -9.96263 -9.95918 -9.95318 -9.95292 -9.95201 -9.94860 -9.94592 -9.17909 -7.00420 -6.99203 -6.99095 -1.00606 -1.00303 -0.98501 -0.91037 -0.90259 -0.82412 -0.75858 -0.75307 -0.72885 -0.67726 -0.66720 -0.63792 -0.61388 -0.58354 -0.56459 -0.50966 -0.48725 -0.47707 -0.47289 -0.45682 -0.45470 -0.43886 -0.43462 -0.41788 -0.40013 -0.39855 -0.39366 -0.38815 -0.37969 -0.37792 -0.37478 -0.36822 -0.36380 -0.36105 -0.35409 -0.28925 -0.27849 -0.27548 -0.27127 -0.26115 -0.25591 -0.25177 -0.24338 -0.23845 -0.13881 -0.09906 -0.05298 -0.04123 -0.03793 -0.00138 0.05781 0.06837 0.07654 0.07989 0.09057 0.09397 0.10319 0.11272 0.12537 0.13541 0.14328 0.14668 0.15650 0.15902 0.16479 0.17391 0.18351 0.18755 0.19961 0.20326 0.21965 0.23015 0.23230 0.23888 0.24755 0.25184 0.26297 0.27367 0.28262 0.28369 0.29131 0.29960 0.31069 0.32319 0.32851 0.33561 0.34484 0.35465 0.36203 0.36531 0.36973 0.37981 0.38592 0.40607 0.41414 0.42520 0.43408 0.43910 0.45767 0.47451 0.48337 0.49371 0.50672 0.52630 0.53180 0.56394 0.58361 0.59208 0.60542 0.61631 0.61993 0.62460 0.64813 0.67829 0.68096 0.70676 0.72277 0.73215 0.75132 0.76861 0.77395 0.77593 0.79761 0.80307 0.83222 0.84936 0.86303 0.89259 0.90102 0.90669 0.91732 0.93639 0.96015 0.98087 1.00569 1.03439 1.03987 1.05040 1.06499 1.11195 1.11897 1.12294 1.13591 1.15922 1.17378 1.18891 1.21738 1.23335 1.38628 1.41874 1.47318 1.60140 1.65848 1.72989 5.89469 5.91239 5.93959 8.75918 22.22665 22.36102 22.47673 22.51869 22.52700 22.53870 22.55690 22.57865 22.65017 22.67254 22.76572 31.46734 31.49290 41.48964 41.51502 41.54311 217.64898 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H -0.087302 -0.212132 -0.197264 -0.152056 -0.212888 -0.175973 0.052736 0.220566 0.369840 0.123706 0.086800 -0.399630 -0.305882 -0.195984 -0.603267 -0.639839 -0.027960 0.276474 0.269441 0.245023 0.262452 0.251367 0.255467 0.296429 0.232850 0.267026 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 Cl O O O N N C C C C C C C C C C C -0.087302 -0.212132 -0.197264 -0.152056 -0.212888 -0.175973 0.052736 0.220566 0.369840 0.123706 0.086800 -0.123156 -0.036441 0.049040 0.166019 0.156465 -0.027960 0.00000 9.14639191e-01 8.07300145e-01 -1.30588397e+00 1.95169078e+02 9.37366424e+00 1.68716152e+02 8.90275393e+00 1.95933907e+00 9.62539301e+01 -9.9198 -4.5819 -0.0008 0.0010 0.0013 6.5348 25.9563 58.5730 63.8661 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 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 25.9156 58.5673 63.8610 69.4120 111.1568 115.3405 124.1132 156.7718 171.8626 218.1262 238.7384 257.9075 265.7307 288.9167 325.2445 355.0384 373.6310 412.5524 419.0267 457.4521 504.1954 553.0168 571.3557 595.8327 607.6923 675.3207 689.8577 731.1971 737.6242 777.2705 824.3512 825.5493 863.5716 937.2262 958.1417 988.6723 998.2330 1036.8456 1057.3674 1108.9422 1127.4056 1127.5259 1164.1932 1188.9675 1227.2022 1234.9893 1256.4617 1331.7898 1350.5323 1415.7538 1420.1828 1426.7266 1440.4880 1464.2451 1469.9048 1472.9637 1482.8546 1499.6105 1603.7837 1618.8463 1625.0905 1676.0279 1733.3625 3002.3098 3003.8523 3095.8764 3102.3667 3122.1342 3130.8187 3149.6942 3165.6995 3178.3041 8.1975 4.2998 10.2495 1.2229 4.0238 1.8771 2.6119 2.4712 6.0914 4.5107 4.5242 4.3602 3.9423 6.5009 10.7977 5.5161 6.7623 11.7581 6.6184 4.7998 6.1388 6.5775 5.0283 12.6377 10.9136 4.3504 6.2169 5.8373 6.8730 2.9404 3.3961 2.7774 5.8419 1.3959 6.9389 2.7721 1.3685 3.0016 2.1796 1.9455 1.4286 1.3200 1.8978 1.6554 2.5736 4.2376 2.1678 3.9949 6.0452 5.1880 1.9160 1.3593 1.5111 1.0982 1.0420 2.4948 1.0681 1.0837 8.9048 7.8341 11.4427 11.4635 11.3982 1.0329 1.0329 1.1023 1.1039 1.1018 1.1016 1.0876 1.0930 1.0996 0.0032 0.0087 0.0246 0.0035 0.0293 0.0147 0.0237 0.0358 0.1060 0.1264 0.1519 0.1709 0.1640 0.3197 0.6730 0.4097 0.5562 1.1791 0.6847 0.5918 0.9195 1.1852 0.9671 2.6434 2.3746 1.1690 1.7432 1.8388 2.2033 1.0466 1.3597 1.1153 2.5669 0.7224 3.7532 1.5965 0.8035 1.9012 1.4358 1.4096 1.0699 0.9887 1.5155 1.3788 2.2836 3.8080 2.0164 4.1747 6.4964 6.1267 2.2768 1.6303 1.8474 1.3873 1.3264 3.1891 1.3838 1.4359 13.4948 12.0963 17.8046 18.9727 20.1774 5.4855 5.4913 6.2249 6.2597 6.3278 6.3618 6.3568 6.4537 6.5442 1.4255 0.8105 1.1128 0.1586 6.0834 2.9671 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