Gaussian 09 GINC-KIMIK2099 CBGUSER 000154714 EM64L-G09RevD.01 1-Sep-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 343.1436999999998 0 1 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3477.inp" -scrdir="/scratch/" chk=000154714.chk nprocshared=8 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 000154714 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 R34 1 2 3 3 3 3 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 20 21 4 5 6 8 12 23 9 19 9 11 10 13 15 14 24 16 17 14 25 26 18 27 21 28 20 29 19 30 31 22 22 32 1.7211 1.7212 1.4553 1.4547 1.7209 1.7554 1.4381 1.0284 1.3466 1.3527 1.3922 1.3971 1.4105 1.4053 1.4014 1.3892 1.0858 1.3897 1.3899 1.3918 1.0877 1.0858 1.3875 1.0876 1.3949 1.0858 1.3948 1.0876 1.38 1.0836 1.0851 1.3948 1.3948 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 4 4 4 5 5 6 3 3 12 9 3 3 9 7 7 8 9 9 13 8 8 14 6 6 16 10 10 14 11 11 13 10 10 18 12 12 21 12 12 20 15 15 19 7 7 18 1 1 17 2 2 16 20 20 21 3 3 3 3 3 3 6 6 6 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 20 20 20 21 21 21 22 22 22 5 6 8 6 8 8 12 23 23 19 9 11 11 8 10 10 13 15 15 14 24 24 16 17 17 14 25 25 13 26 26 18 27 27 21 28 28 20 29 29 19 30 30 18 31 31 17 22 22 16 22 22 21 32 32 119.1935 108.3312 107.3852 109.8079 108.3148 102.5027 118.2419 115.9719 114.7406 118.2086 120.5985 117.7836 121.6179 120.0888 121.8467 118.0645 120.3281 118.0922 121.5797 120.0075 121.9219 118.0701 119.6438 119.6241 120.7321 120.3942 120.616 118.9898 119.5878 120.2515 120.1606 120.1909 120.7203 119.0888 119.6303 121.0243 119.3195 119.6345 120.1114 120.254 117.5396 121.1687 121.2917 124.1221 115.0415 120.8364 119.9812 120.0198 119.999 119.9924 120.0053 120.0022 120.0017 119.9978 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 5 5 8 8 4 4 5 5 6 6 3 3 23 23 19 19 9 9 3 3 11 11 3 3 9 9 7 7 8 8 9 9 15 15 9 9 13 13 8 8 24 24 6 6 17 17 6 6 16 16 10 10 25 25 10 10 27 27 12 12 28 28 12 12 29 29 15 15 30 30 1 1 17 17 2 2 16 16 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 19 19 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 22 12 23 12 23 12 23 9 11 9 11 9 11 16 17 16 17 8 10 18 31 7 10 7 10 14 24 14 24 13 15 13 15 14 25 14 25 18 27 18 27 13 26 13 26 21 28 21 28 20 29 20 29 11 26 11 26 19 30 19 30 2 22 2 22 1 22 1 22 7 31 7 31 21 32 21 32 20 32 20 32 165.6482 23.4548 -62.6325 155.1741 52.3271 -89.8663 -44.0477 135.9861 -173.9901 6.0437 69.9687 -109.9975 60.0045 -120.0263 -157.3531 22.6162 179.9949 0.0025 -0.0053 179.9736 0.037 -179.9703 -179.9981 -0.0054 179.9788 0.2277 0.013 -179.7382 179.9874 0.0027 -0.0052 -179.9898 0.0084 179.9716 179.9924 -0.0443 -0.0056 -179.9931 -179.99 0.0224 -0.0096 -179.907 179.751 -0.1465 179.9757 1.8391 0.0068 -178.1298 -179.9821 0.136 -0.0132 -179.8951 -0.0008 179.8967 -179.9647 -0.0672 0.0031 -179.9812 179.9909 0.0066 179.9746 0.0064 -1.8567 178.175 179.9554 0.0064 -0.1629 179.8881 0.0024 -179.9753 179.9867 0.009 -179.9423 0.0439 0.0066 179.9929 -179.9813 0.0324 -0.0131 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 11704 LenP2D= 36593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.71D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00862 0.01157 0.01426 0.01730 0.01970 0.02048 0.02054 0.02108 0.02152 0.02156 0.02157 0.02160 0.02162 0.02169 0.02175 0.02181 0.02195 0.02200 0.02211 0.02233 0.02240 0.02276 0.02309 0.02355 0.02734 0.03431 0.08101 0.10418 0.10626 0.13155 0.13643 0.15477 0.15829 0.15995 0.15999 0.16001 0.16002 0.16007 0.16013 0.16099 0.17949 0.19520 0.22058 0.22220 0.23060 0.23364 0.23500 0.23680 0.23835 0.24297 0.24813 0.24997 0.25001 0.25058 0.25779 0.26599 0.31241 0.32363 0.33451 0.35067 0.35089 0.35112 0.35153 0.35284 0.35304 0.35346 0.35480 0.35601 0.39704 0.40894 0.42522 0.42615 0.43051 0.43827 0.44406 0.45321 0.45627 0.46368 0.46620 0.46727 0.46920 0.47323 0.47894 0.48696 0.50090 0.53493 0.55565 0.63401 0.93651 RFO step: Lambda=-2.27858837D-08. 1 2 0.00047393 0.00000007 0.00000016 0.00000016 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 R32 R33 R34 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 A50 A51 A52 A53 A54 A55 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.44774 3.43962 3.05050 3.07148 3.64543 3.60974 2.67662 1.97279 2.62470 2.54628 2.69656 2.62371 2.73970 2.70752 2.70807 2.70479 2.06994 2.69256 2.69543 2.63863 2.07145 2.06777 2.63758 2.07074 2.65043 2.06318 2.65284 2.06782 2.70462 2.06638 2.07048 2.66137 2.66825 2.06343 2.11083 1.83961 1.91410 1.89415 1.84314 1.84673 2.03865 1.74755 2.00659 2.05566 2.08171 2.04671 2.15323 2.09863 2.14023 2.04417 2.08526 2.04611 2.15181 2.07254 2.09039 2.12026 2.08710 2.09800 2.09679 2.10897 2.07525 2.09895 2.10133 2.08031 2.10146 2.08781 2.08447 2.11091 2.06521 2.09479 2.12315 2.07153 2.10382 2.10769 2.07791 2.11986 2.08529 2.15753 2.02825 2.09739 2.07198 2.06776 2.14330 2.07381 2.05897 2.15019 2.03842 2.12277 2.12199 -3.02093 1.08411 -0.73624 -2.91438 1.23490 -0.94325 -1.11885 1.96523 2.86370 -0.33540 0.85730 -2.34180 1.11290 -2.08309 -3.12982 -0.04262 3.11526 -0.04612 0.01105 -3.13721 -0.12389 3.03643 3.07892 -0.04395 -3.05779 0.08366 0.02374 -3.11800 -3.09353 0.04555 0.02886 -3.11525 0.00482 3.14060 -3.13410 0.00168 -0.00948 3.13430 3.12950 -0.00991 0.01249 3.14026 -3.12895 -0.00119 3.08161 -0.05142 -0.00562 -3.13866 -3.04896 0.07460 0.03794 -3.12169 -0.02624 3.12935 3.12124 -0.00636 -0.02286 3.13574 3.11652 -0.00806 3.14032 -0.02383 -0.00997 3.10906 3.11731 -0.04360 -0.00621 3.11607 0.02343 -3.11125 -3.13483 0.01368 3.13783 -0.00800 0.01551 -3.13032 3.13846 0.00109 0.01924 -3.11812 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00003 -0.00002 -0.00003 -0.00023 -0.00015 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00003 -0.00009 0.00000 0.00001 0.00004 -0.00005 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00008 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00032 -0.00021 -0.00028 -0.00016 -0.00029 -0.00017 -0.00005 -0.00006 -0.00011 -0.00012 -0.00013 -0.00014 -0.00013 -0.00016 -0.00022 -0.00025 0.00001 -0.00001 0.00000 -0.00012 -0.00014 -0.00012 -0.00013 -0.00011 0.00005 0.00003 0.00004 0.00002 0.00012 0.00003 0.00009 0.00001 0.00000 0.00000 0.00009 0.00009 -0.00004 -0.00001 -0.00013 -0.00010 0.00006 0.00007 0.00008 0.00009 -0.00002 -0.00005 0.00001 -0.00002 0.00003 0.00011 0.00000 0.00008 -0.00008 -0.00009 -0.00008 -0.00009 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00009 -0.00009 -0.00001 0.00011 0.00001 0.00014 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00009 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00004 -0.00003 -0.00005 -0.00012 0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00015 -0.00007 -0.00013 -0.00005 -0.00018 -0.00010 0.00027 0.00026 0.00024 0.00023 0.00026 0.00026 0.00045 0.00035 0.00027 0.00017 0.00000 -0.00013 0.00002 -0.00001 -0.00015 -0.00003 -0.00015 -0.00003 0.00000 -0.00006 0.00000 -0.00006 0.00015 0.00016 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00008 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0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00047 -0.00027 -0.00041 -0.00021 -0.00048 -0.00028 0.00022 0.00020 0.00013 0.00011 0.00014 0.00012 0.00032 0.00019 0.00005 -0.00008 0.00001 -0.00014 0.00002 -0.00013 -0.00029 -0.00015 -0.00028 -0.00014 0.00005 -0.00003 0.00004 -0.00004 0.00026 0.00019 0.00012 0.00005 0.00000 0.00001 0.00008 0.00009 -0.00013 -0.00007 -0.00020 -0.00015 0.00009 0.00011 0.00017 0.00019 -0.00002 -0.00002 0.00011 0.00011 0.00003 0.00015 -0.00010 0.00002 -0.00011 -0.00013 -0.00012 -0.00014 0.00002 0.00003 -0.00004 -0.00003 -0.00009 -0.00004 -0.00009 -0.00004 0.00002 0.00001 -0.00010 -0.00010 0.00004 0.00019 0.00003 0.00018 0.00006 0.00002 0.00006 0.00002 0.00000 0.00005 -0.00005 -0.00001 3.44767 3.43964 3.05049 3.07145 3.64529 3.60941 2.67662 1.97278 2.62468 2.54627 2.69666 2.62372 2.73968 2.70754 2.70807 2.70478 2.06995 2.69255 2.69543 2.63859 2.07145 2.06776 2.63757 2.07074 2.65045 2.06318 2.65285 2.06782 2.70463 2.06638 2.07047 2.66137 2.66822 2.06343 2.11090 1.83954 1.91415 1.89418 1.84309 1.84667 2.03863 1.74740 2.00653 2.05567 2.08175 2.04677 2.15313 2.09859 2.14024 2.04419 2.08527 2.04610 2.15182 2.07261 2.09033 2.12025 2.08712 2.09796 2.09681 2.10896 2.07520 2.09900 2.10132 2.08027 2.10151 2.08782 2.08445 2.11091 2.06519 2.09483 2.12314 2.07154 2.10381 2.10769 2.07790 2.11985 2.08531 2.15751 2.02827 2.09739 2.07199 2.06777 2.14327 2.07379 2.05898 2.15020 2.03843 2.12277 2.12197 -3.02140 1.08384 -0.73665 -2.91459 1.23442 -0.94353 -1.11864 1.96543 2.86383 -0.33529 0.85744 -2.34168 1.11321 -2.08290 -3.12977 -0.04270 3.11527 -0.04626 0.01107 -3.13734 -0.12418 3.03628 3.07864 -0.04409 -3.05773 0.08363 0.02378 -3.11804 -3.09326 0.04574 0.02898 -3.11520 0.00482 3.14061 -3.13402 0.00177 -0.00960 3.13423 3.12930 -0.01006 0.01258 3.14037 -3.12878 -0.00099 3.08159 -0.05144 -0.00551 -3.13855 -3.04893 0.07475 0.03784 -3.12167 -0.02635 3.12922 3.12112 -0.00649 -0.02284 3.13578 3.11648 -0.00809 3.14024 -0.02386 -0.01006 3.10902 3.11733 -0.04358 -0.00631 3.11596 0.02347 -3.11105 -3.13480 0.01386 3.13789 -0.00798 0.01557 -3.13030 3.13846 0.00114 0.01919 -3.11813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.002084 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.288959e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 3 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 20 21 4 5 6 8 12 23 9 19 9 11 10 13 15 14 24 16 17 14 25 26 18 27 21 28 20 29 19 30 31 22 22 32 1.8245 1.8202 1.6143 1.6254 1.9291 1.9102 1.4164 1.044 1.3889 1.3474 1.427 1.3884 1.4498 1.4328 1.4331 1.4313 1.0954 1.4248 1.4264 1.3963 1.0962 1.0942 1.3957 1.0958 1.4025 1.0918 1.4038 1.0942 1.4312 1.0935 1.0956 1.4083 1.412 1.0919 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 4 5 5 6 3 3 12 9 3 3 9 7 7 8 9 9 13 8 8 14 6 6 16 10 10 14 11 11 13 10 10 18 12 12 21 12 12 20 15 15 19 7 7 18 1 1 17 2 2 16 20 20 21 3 3 3 3 3 3 6 6 6 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 20 20 20 21 21 21 22 22 22 5 6 8 6 8 8 12 23 23 19 9 11 11 8 10 10 13 15 15 14 24 24 16 17 17 14 25 25 13 26 26 18 27 27 21 28 28 20 29 29 19 30 30 18 31 31 17 22 22 16 22 22 21 32 32 120.9415 105.4018 109.6696 108.5266 105.6039 105.8099 116.8059 100.1274 114.9691 117.7804 119.273 117.2679 123.3711 120.2424 122.6264 117.122 119.4766 117.2336 123.2897 118.7477 119.7706 121.4817 119.5821 120.2067 120.1375 120.8353 118.9029 120.2609 120.3974 119.193 120.4049 119.6225 119.4312 120.9462 118.3278 120.0229 121.6475 118.6899 120.54 120.7619 119.0554 121.4589 119.4786 123.6173 116.2102 120.1715 118.7154 118.4736 122.802 118.8208 117.9703 123.1968 116.7926 121.6258 121.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 5 5 8 8 4 4 5 5 6 6 3 3 23 23 19 19 9 9 3 3 11 11 3 3 9 9 7 7 8 8 9 9 15 15 9 9 13 13 8 8 24 24 6 6 17 17 6 6 16 16 10 10 25 25 10 10 27 27 12 12 28 28 12 12 29 29 15 15 30 30 1 1 17 17 2 2 16 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 19 19 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 12 23 12 23 12 23 9 11 9 11 9 11 16 17 16 17 8 10 18 31 7 10 7 10 14 24 14 24 13 15 13 15 14 25 14 25 18 27 18 27 13 26 13 26 21 28 21 28 20 29 20 29 11 26 11 26 19 30 19 30 2 22 2 22 1 22 1 22 7 31 7 31 21 32 21 32 20 32 20 -173.0866 62.1151 -42.1835 -166.9818 70.7543 -54.0441 -64.1056 112.5995 164.0779 -19.217 49.1198 -134.1751 63.7643 -119.3523 -179.3252 -2.4419 178.491 -2.6428 0.633 -179.7488 -7.0982 173.9747 176.4091 -2.5181 -175.1982 4.7934 1.3601 -178.6484 -177.246 2.6099 1.6535 -178.4906 0.2759 179.9431 -179.5708 0.0964 -0.5429 179.5822 179.307 -0.5679 0.7158 179.9235 -179.2755 -0.0679 176.5635 -2.9462 -0.3221 -179.8318 -174.6924 4.2745 2.1736 -178.8595 -1.5034 179.2986 178.8338 -0.3641 -1.3098 179.6649 178.5632 -0.4621 179.9274 -1.3652 -0.5713 178.1362 178.6088 -2.498 -0.3558 178.5375 1.3425 -178.2612 -179.6125 0.7837 179.7844 -0.4582 0.8886 -179.354 179.8203 0.0627 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 343.1436999999998 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397410 0.000000 6.376714 5.699170 0.000000 7.372792 7.115004 1.455292 0.000000 7.023007 5.081890 1.454745 2.509862 0.000000 5.144733 5.145274 1.720911 2.579678 2.602790 0.000000 5.978558 7.617491 2.981003 2.799241 4.378328 3.234862 0.000000 5.869578 5.870226 1.755430 2.593462 2.608209 2.711282 2.373056 0.000000 5.742383 6.886550 2.740043 3.062057 3.894712 3.305465 1.346599 1.392219 0.000000 5.865594 7.406167 4.036417 4.417270 5.007080 4.564060 2.409865 2.403271 1.410547 0.000000 6.119993 5.386688 2.705489 3.741598 2.870762 3.673518 3.658388 1.397068 2.435045 2.788792 0.000000 3.992434 3.992613 2.715112 3.883175 3.203363 1.438100 3.974625 3.102365 3.729892 4.692335 3.653715 0.000000 6.114715 7.024407 4.529803 5.176046 5.146039 5.193705 3.683397 2.775176 2.442593 1.405272 2.403482 5.072415 0.000000 6.240398 6.039984 4.008091 4.905151 4.255307 4.830607 4.168187 2.413117 2.821779 2.427181 1.389250 4.629043 1.391846 0.000000 6.220706 8.583668 5.150416 5.287656 6.266592 5.496310 2.782517 3.674693 2.411473 1.401395 4.190014 5.666851 2.449760 3.717251 0.000000 4.510842 2.703479 3.250964 4.603130 3.096804 2.444682 5.123891 3.692619 4.636318 5.485031 3.783655 1.389725 5.543938 4.784547 6.616367 0.000000 2.703099 4.510911 3.772473 4.781399 4.484213 2.444549 4.034722 3.691860 3.876200 4.574800 4.253137 1.389855 5.037728 4.897717 5.302124 2.416017 0.000000 6.442292 9.196937 5.283832 5.132569 6.585668 5.450270 2.414245 4.155797 2.763708 2.417551 5.019870 5.833207 3.712189 4.844560 1.387463 6.975334 5.419242 0.000000 6.302093 8.717348 4.330482 4.006967 5.730198 4.422565 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8.564446 3.463763 3.459214 8.585492 7.873847 2.188249 2.191078 1.091918 5.878963 7.064236 8.885104 8.269459 9.279024 4.366859 4.358176 9.315133 8.122613 0.000000 0.2909710 0.1525656 0.1234851 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= 251 254 254 254 254 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 11403 LenP2D= 35176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2153.51611830235 -2153.43694281567 0.079175486682 -2153.92232000695 -0.485377191282 -2153.98231261219 -0.059992605244 -2154.13135563342 -0.149043021231 -2154.14242228850 -0.011066655075 -2154.14587897542 -0.003456686917 -2154.14631369122 -0.000434715805 -2154.14641466210 -0.000100970883 -2154.14641661841 -0.000001956302 -2154.14615049905 0.000266119358 -2154.14615069309 -0.000000194039 -2154.14615067579 0.000000017293 -2154.14615102752 -0.000000351727 -2154.14615107179 -0.000000044269 -2154.14615107378 -0.000000001989 -2154.14615107402 -0.000000000246 -2154.14615107400 0.000000000025 -2154.14615107403 -0.000000000027 -2154.14615107 19 2.149114717573e+03 -9.527581324689e+03 3.000472143007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353768. IVT= 231398 IEndB= 231398 NGot= 2818572288 MDV= 2206523201 LenX= 2206523201 LenY= 2206453064 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21798418e+00 2.55648027e+00 1.04172919e+00 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 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003000782 0.043246632 -0.004704904 0.031055115 -0.015892915 0.023910426 -0.005374390 0.100684905 -0.002450615 -0.114649835 -0.066839774 -0.101064859 0.105835719 -0.103490335 0.084512993 0.035967399 0.035227954 -0.022507689 -0.007242852 0.009089170 -0.035420092 0.011231188 0.008090242 0.050754616 -0.003544056 0.001025734 -0.000622239 -0.005931910 0.009979852 0.016574433 0.008297866 -0.012960186 -0.016018549 -0.013972731 -0.019490119 -0.014597946 0.007225572 -0.002291515 0.019019441 -0.012458870 0.018063938 0.015449913 -0.015591707 0.017015681 -0.000489829 0.012859690 -0.017799054 0.009777165 -0.009506292 0.016523965 -0.008588018 -0.013073238 0.018389685 0.019479158 0.018259477 -0.027431841 -0.024836617 0.002560757 -0.035077182 0.001044874 -0.028089477 0.012548652 -0.019373113 0.013146033 0.013233075 0.009716162 -0.006212602 -0.005763375 0.003484811 0.004360628 -0.006843678 -0.004692795 -0.003837755 0.004774268 0.002177726 0.001809824 -0.000526772 0.005270014 -0.000428814 0.002486157 0.006006322 -0.001959619 -0.005533679 -0.001079474 -0.004310638 0.002504016 -0.002290030 -0.004504650 0.004000760 -0.002767267 -0.001915191 0.000115421 -0.007592559 0.002996145 0.002940315 0.001918539 0.114649835 0.030346465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2154.23454125274 -2154.23455768149 -0.000016428755 -2154.23455263231 0.000005049182 -2154.23455803102 -0.000005398704 -2154.23455819703 -0.000000166015 -2154.23455822329 -0.000000026254 -2154.23455823086 -0.000000007572 -2154.23455823155 -0.000000000689 -2154.23455823154 0.000000000009 -2154.23455823154 -0.000000000002 -2154.23455823 10 2.146613766997e+03 -9.312449551230e+03 2.894776761392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353768. IVT= 231398 IEndB= 231398 NGot= 2818572288 MDV= 2206523201 LenX= 2206523201 LenY= 2206453064 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714563 -100.708676 -88.307015 -18.775704 -18.773825 -14.047289 -14.041047 -9.995631 -9.985246 -9.982043 -9.981815 -9.978763 -9.975336 -9.970428 -9.965127 -9.958800 -9.956294 -9.956077 -9.954687 -9.936254 -9.935412 -9.927269 -9.193555 -9.187669 -7.897911 -7.019419 -7.013602 -7.005525 -7.005208 -6.999665 -6.999207 -5.917735 -5.915752 -5.915479 -0.984664 -0.913099 -0.890699 -0.863003 -0.824112 -0.822713 -0.797112 -0.780473 -0.750115 -0.730643 -0.726074 -0.688110 -0.681228 -0.646087 -0.625822 -0.617799 -0.577919 -0.566115 -0.554106 -0.523272 -0.505046 -0.499570 -0.487677 -0.473439 -0.462121 -0.449635 -0.444552 -0.433714 -0.430071 -0.414482 -0.409985 -0.408580 -0.400435 -0.399704 -0.396879 -0.376415 -0.374013 -0.362018 -0.355465 -0.350411 -0.344493 -0.322126 -0.319744 -0.312075 -0.283282 -0.275481 -0.273374 -0.272543 -0.264338 -0.260597 -0.256912 -0.251455 -0.246075 -0.241765 -0.229603 -0.212485 -0.131871 -0.115203 -0.093251 -0.076795 -0.060073 -0.051037 -0.043640 -0.028486 -0.016349 -0.005356 0.000211 0.021252 0.067167 0.076259 0.078037 0.084065 0.088320 0.092289 0.104489 0.112810 0.118410 0.132205 0.137479 0.148598 0.151648 0.168217 0.179976 0.183672 0.191497 0.192208 0.202584 0.210724 0.224395 0.227544 0.232972 0.246768 0.259981 0.263252 0.269826 0.275638 0.282301 0.286727 0.292427 0.297793 0.311652 0.313531 0.316677 0.322902 0.324802 0.336707 0.338119 0.342429 0.348027 0.353738 0.357590 0.362782 0.365592 0.371404 0.374943 0.380252 0.381942 0.397409 0.398848 0.401968 0.407256 0.408228 0.423301 0.427560 0.433787 0.442201 0.458887 0.467121 0.489871 0.497301 0.498944 0.505578 0.521957 0.529841 0.540504 0.553331 0.562335 0.573802 0.580588 0.584759 0.593564 0.598003 0.606582 0.613437 0.629247 0.642303 0.650469 0.667072 0.669740 0.684951 0.692989 0.694071 0.705549 0.712042 0.717947 0.734229 0.746781 0.770078 0.773882 0.791528 0.803209 0.809200 0.823400 0.862397 0.876268 0.883895 0.892530 0.898872 0.914522 0.925716 0.928410 0.943079 0.962460 0.972069 0.985942 1.010368 1.024921 1.046761 1.081384 1.092737 1.112978 1.122633 1.137255 1.148724 1.183143 1.216072 1.227327 1.247007 1.283116 1.347549 1.377006 1.403042 1.414243 1.455156 1.489693 1.584056 5.079288 5.096602 5.139639 5.861357 5.873339 5.890847 5.897758 5.905080 5.911560 7.415719 8.755765 8.846885 22.226895 22.242747 22.418021 22.499085 22.502131 22.529818 22.534805 22.560977 22.622407 22.634558 22.657047 22.668313 22.685244 22.741198 22.754323 31.504213 31.517711 41.427576 41.441561 191.658719 217.648386 217.757439 137.016884 137.016879 121.098152 29.118457 29.118533 22.045529 22.045746 15.953025 15.956442 15.956496 15.955255 15.951977 15.956679 15.953413 15.954461 15.954377 15.954354 15.954996 15.955596 15.954077 15.953831 15.953676 21.398121 21.398111 18.407555 20.478984 20.478870 20.497647 20.497643 20.497617 20.497798 17.469452 17.475588 17.477588 2.581471 1.830507 2.859699 1.857692 1.975913 1.634973 2.566528 1.667628 2.474022 1.720737 1.789956 1.944543 2.086165 2.275233 1.659719 1.609705 1.675421 1.773083 1.856751 1.483204 1.483246 1.349871 1.386760 1.477976 1.515228 1.396150 1.811157 1.479364 1.781691 1.283815 1.672463 1.554115 1.718237 1.517734 2.172273 1.194623 1.455494 1.560857 1.532534 1.210313 1.701182 1.231259 1.769606 1.559595 2.371205 1.429436 2.073455 2.150202 1.916312 1.746606 2.177200 2.052825 2.164776 2.249600 1.814003 1.668961 1.554954 2.872139 1.508858 1.923704 1.629591 2.200912 2.710692 2.437269 2.808522 1.872366 2.714376 2.673151 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-0.02639 -0.00867 0.00344 -0.00649 0.00086 -0.07481 0.00025 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 0.74384 1.22402 0.97466 1.01029 1.08879 0.93068 1.80313 1.78173 1.80260 0.22730 0.22893 0.22778 0.92787 0.65591 0.91654 0.97127 0.56509 0.97856 0.74384 1.22401 0.97468 1.01027 1.09007 0.92987 1.78776 1.79976 1.79990 0.22849 0.22742 0.22795 0.73239 0.88660 0.88265 0.67625 0.89838 0.92492 0.74107 1.22732 0.97859 1.00436 1.13971 0.62745 1.79650 1.79717 1.79632 0.20875 0.20952 0.20917 0.69808 0.69599 0.69190 0.36430 0.46051 0.41071 1.13289 0.85885 0.98374 1.01917 1.06357 1.09031 1.09988 0.41473 0.40884 0.42365 1.13286 0.85889 0.98065 1.01456 1.01626 1.16542 1.08224 0.38309 0.46397 0.42625 1.15970 0.83044 0.85471 0.91959 0.96894 1.02789 0.94364 0.20561 0.29860 0.34859 1.15972 0.83031 0.88025 0.77532 0.98502 0.95214 0.99424 0.27306 0.20038 0.05035 1.17445 0.81372 0.74543 0.62774 0.82949 0.83775 0.89687 0.15230 0.07105 0.03018 1.17434 0.81375 0.76042 0.41079 0.85473 0.86198 0.87085 0.04314 0.02819 0.09220 1.17435 0.81387 0.75942 0.40917 0.84230 0.84738 0.92116 -0.01036 -0.00040 -0.20577 1.17441 0.81401 0.75858 0.57260 0.84393 0.85452 0.90742 0.15069 0.18980 -0.01684 1.17441 0.81409 0.76728 0.33103 0.85663 0.89551 0.81600 -0.05877 -0.19209 0.15379 1.17440 0.81401 0.75629 0.56386 0.84811 0.84470 0.91516 0.20032 0.19273 0.08241 1.17441 0.81412 0.75682 0.54067 0.82741 0.83065 0.94607 0.09355 0.09446 0.14894 1.17442 0.81401 0.76000 0.54441 0.83157 0.82717 0.94091 0.16960 0.15546 0.08373 1.17435 0.81404 0.75393 0.53474 0.86155 0.96578 0.79838 0.03012 0.19499 0.18386 1.17433 0.81405 0.74873 0.54080 0.91542 0.89853 0.81780 0.14349 0.08882 0.24172 1.17439 0.81415 0.75724 0.51850 0.84790 0.84684 0.91980 0.16090 0.18295 -0.05788 1.17444 0.81411 0.77304 0.50511 0.80915 0.80087 0.96461 0.17527 0.16630 0.16483 1.17451 0.81396 0.75236 0.63228 0.93651 0.75339 0.84286 -0.03589 -0.05515 0.21072 1.17450 0.81397 0.75174 0.64337 0.80055 0.91600 0.81708 -0.01492 -0.06770 0.21656 1.17434 0.81408 0.75048 0.52803 0.91171 0.90466 0.81258 0.12962 0.02825 0.19962 0.47609 0.18685 0.50387 0.19496 0.51286 0.23979 0.51277 0.23637 0.51289 0.23100 0.50281 0.18862 0.50925 0.22979 0.51180 0.24488 0.51460 0.22909 0.50665 0.20925 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 31 32 Cl Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.058988 -0.045207 0.942585 -0.495629 -0.524185 -0.557708 -0.100794 -0.178992 0.089614 0.448887 -0.249134 0.442118 -0.391998 -0.227112 -0.301284 -0.311730 -0.383689 -0.164796 -0.347725 -0.025531 -0.051163 -0.253370 0.337060 0.301165 0.247358 0.250866 0.256114 0.308568 0.260964 0.243323 0.256313 0.284099 0.00000 -2.50410330e+00 2.44622488e+00 1.25410391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3648 6.2177 3.1876 9.4515 -139.4828 -166.2142 -137.2174 -12.0563 -5.5486 -7.2842 8.1554 -18.5761 10.4207 -12.0563 -5.5486 -7.2842 -289.1439 28.2339 67.7078 -87.1727 62.6076 21.5684 -110.1550 4.0755 27.4084 17.9482 -7163.6871 -3300.3171 -1378.5485 -277.5180 358.3673 -251.1533 173.6799 320.8398 142.4186 -1644.4658 -1401.0502 -785.0697 91.7883 117.1774 -103.1724 0 -2154.2345582 5.095E-9 1.658E-5 6.0633275,-13.8108624,7.7475349,-8.9635337,-4.1252676,-5.4156577 C01 [X(C15H10Cl2N2O2S1)] -2.5041033 2.4462249 1.2541039 @ 0.000001982 -0.000007424 -0.000000003 0.000011320 -0.000010666 -0.000001570 -0.000029910 0.000051492 0.000028681 -0.000010800 -0.000002157 -0.000014858 -0.000003445 0.000004309 0.000000787 0.000006879 0.000007280 0.000005660 0.000006388 0.000010258 0.000009043 0.000075035 -0.000070400 -0.000047087 -0.000041300 0.000027250 0.000006753 0.000008040 -0.000006203 -0.000009030 -0.000006995 0.000018275 0.000008082 -0.000025679 -0.000014052 0.000001727 0.000019024 -0.000012710 0.000020058 -0.000010964 0.000007174 -0.000001930 0.000002376 -0.000000723 -0.000006385 0.000005227 -0.000010393 -0.000005375 0.000002767 0.000006753 -0.000007361 -0.000002987 0.000011114 0.000018605 0.000000503 -0.000014812 -0.000005146 -0.000002295 0.000006439 -0.000002944 -0.000017772 0.000020748 -0.000016085 0.000000338 -0.000010343 0.000000195 -0.000003059 -0.000010045 0.000008199 0.000000780 -0.000007533 -0.000004096 -0.000000084 -0.000001216 -0.000000113 0.000013072 -0.000003374 -0.000000747 0.000001715 -0.000000496 0.000008618 0.000001183 0.000003617 -0.000008819 -0.000002511 -0.000000731 0.000003331 -0.000001400 0.000001405 0.000007891 0.000000637 0.000009903 0.000007945 0.000001935 -0.000002738 -0.000004026 343.1436999999998 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000154714 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.1436999999998 0 1 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16630.inp" -scrdir="/scratch/" chk=000154714-Freq.chk nprocshared=8 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 000154714 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000188 0.000051 0.056855 0.013656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.691921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.8244853044 264 604 264 90 90 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 32 32 32 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 0 0 343.1436999999998 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552818 0.000000 6.642358 5.901204 0.000000 7.893606 7.266786 1.614258 0.000000 7.037602 4.997640 1.625359 2.818810 0.000000 5.245577 5.234945 1.929081 2.825114 2.890622 0.000000 5.905488 7.735875 3.100813 3.386399 4.597672 3.001344 0.000000 6.412649 6.695412 1.910194 2.886259 2.821507 3.062366 2.441679 0.000000 6.170519 7.567255 2.889759 3.483964 4.125593 3.433542 1.388931 1.426960 0.000000 6.664024 8.529772 4.224923 4.785612 5.267271 4.827909 2.490457 2.454461 1.449790 0.000000 7.027793 6.832864 2.829605 3.849852 3.037485 4.194883 3.730230 1.388406 2.478597 2.855115 0.000000 4.113521 4.105475 2.862164 4.111678 3.255571 1.416406 3.780507 3.603029 4.017025 5.226727 4.477900 0.000000 7.279890 8.642950 4.711757 5.422807 5.377565 5.629205 3.777568 2.805663 2.489763 1.432756 2.453735 5.878520 0.000000 7.434438 7.862839 4.173518 5.053148 4.458544 5.374854 4.250124 2.426494 2.862559 2.460348 1.431313 5.563569 1.396301 0.000000 6.910551 9.570315 5.344929 5.712218 6.547282 5.640968 2.856885 3.750762 2.461106 1.433051 4.287221 6.055343 2.521970 3.789333 0.000000 4.640511 2.782356 3.398872 4.733477 3.079483 2.455397 5.070244 4.354391 5.091469 6.253093 4.914373 1.424839 6.664530 6.086080 7.232295 0.000000 2.785771 4.626646 3.948256 5.155801 4.502230 2.464472 3.807331 4.135467 4.146132 5.119277 5.005291 1.426358 5.863804 5.808628 5.703955 2.470919 0.000000 6.692624 9.707377 5.433824 5.614371 6.833926 5.368732 2.449354 4.213839 2.787452 2.445212 5.092671 5.892672 3.778479 4.904599 1.395750 7.211814 5.462469 0.000000 6.170238 8.813150 4.439363 4.549464 5.944452 4.142488 1.347432 3.655517 2.342913 2.799315 4.821030 4.817080 4.229822 5.044572 2.436562 6.184884 4.532192 1.431222 0.000000 1.824466 4.076678 5.114863 6.439718 5.350356 3.732200 5.110179 5.219078 5.303598 6.094276 5.855288 2.434697 6.665461 6.550448 6.660592 2.816057 1.403821 6.516212 5.743400 0.000000 4.086374 1.820169 4.700297 6.107155 4.238374 3.722823 6.071504 5.364958 6.030555 7.023601 5.748792 2.427728 7.330547 6.757642 7.953098 1.402550 2.806521 7.986443 7.075485 2.402042 0.000000 2.786054 2.778032 5.465798 6.885709 5.283395 4.267393 6.138396 5.784455 6.170448 7.000622 6.215724 2.852811 7.374538 7.012253 7.746457 2.475761 2.469050 7.729643 6.936040 1.408336 1.411977 0.000000 5.223944 6.137554 2.349347 2.905288 3.664638 1.043957 2.170055 3.024753 2.949304 4.323918 4.330391 2.084329 5.338061 5.340855 4.931078 3.366354 2.591000 4.483687 3.183593 3.984499 4.509906 4.804186 0.000000 7.450615 6.393704 2.907099 3.989540 2.521480 4.424959 4.594059 2.153542 3.460173 3.950361 1.095364 4.631309 3.452004 2.210426 5.382135 4.753990 5.366993 6.153666 5.777909 6.114713 5.567324 6.233487 4.790509 0.000000 7.877928 9.528398 5.807001 6.470926 6.434040 6.686301 4.667326 3.901769 3.478064 2.184614 3.449993 6.879438 1.096166 2.166535 2.759432 7.662848 6.745168 4.144657 4.891132 7.452735 8.239073 8.183894 6.351742 4.364252 0.000000 8.126365 8.223296 5.012511 5.909347 5.016814 6.296201 5.343838 3.413402 3.956661 3.454324 2.184894 6.387911 2.166444 1.094214 4.683959 6.740348 6.653643 5.889354 6.118783 7.261670 7.302998 7.585626 6.352407 2.537134 2.502502 0.000000 7.541217 10.391494 6.339074 6.717800 7.452526 6.699053 3.952611 4.638750 3.460629 2.190348 4.943337 7.037098 2.768629 4.156986 1.095787 8.171349 6.610483 2.172981 3.441620 7.454661 8.809100 8.530567 6.012222 6.027397 2.553064 4.873004 0.000000 5.732103 2.929422 3.193324 4.392907 2.528908 2.686245 5.463568 4.485543 5.424434 6.653208 4.964408 2.186064 6.990771 6.263747 7.731552 1.091789 3.459580 7.749070 6.677276 3.907700 2.183130 3.465426 3.716939 4.614780 8.027816 6.863985 8.691314 0.000000 2.915723 5.720726 4.163643 5.169550 5.043662 2.710873 3.168162 4.095236 3.732973 4.622505 5.110645 2.195009 5.565442 5.764459 4.973348 3.465071 1.094245 4.562955 3.645531 2.177029 3.900659 3.456067 2.389696 5.668952 6.393033 6.696594 5.884066 4.368077 0.000000 7.179520 10.617638 6.468909 6.559285 7.899902 6.276269 3.416778 5.306156 3.879522 3.449664 6.171059 6.779646 4.690527 5.901214 2.176432 8.135744 6.229394 1.093482 2.187322 7.220515 8.862175 8.503054 5.335548 7.238729 4.883918 6.842216 2.529933 8.715737 5.246999 0.000000 6.290851 9.133534 4.955416 4.899738 6.509063 4.339595 2.078482 4.517714 3.322070 3.894739 5.772135 5.061446 5.324552 6.103353 3.430798 6.471629 4.728073 2.196606 1.095648 5.944389 7.365866 7.188053 3.302604 6.668890 5.976030 7.185467 4.353336 6.976195 3.769436 2.520021 0.000000 2.929340 2.917232 6.519516 7.963023 6.234727 5.358913 7.140169 6.757672 7.130540 7.855813 7.080822 3.944691 8.148508 7.782285 8.564445 3.463764 3.459214 8.585492 7.873847 2.188248 2.191078 1.091918 5.878963 7.064237 8.885104 8.269459 9.279024 4.366859 4.358176 9.315134 8.122612 0.000000 C15H10Cl2N2O2S 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 0 0 343.1436999999998 AuxInfo=1/0/N:14,18,13,15,11,19,22,16,17,10,21,20,12,8,9,2,1,7,6,4,5,3/E:(8,9)(11,12)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:32ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s3;s7s8;s9;s8;s6;s10;s11s13;s10;s12;s12;s15;s7s18;s1s17;s2s16;s20s21;s6;s11;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909710 0.1525656 0.1234851 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= 13530 NPrTT= 67650 LenC2= 11403 LenP2D= 35176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 250 250 250 250 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2153.57715142846 -2153.04715600260 0.529995425863 -2153.71595193227 -0.668795929678 -2154.01136824197 -0.295416309693 -2154.18882719316 -0.177458951197 -2154.21528845882 -0.026461265662 -2154.22621085612 -0.010922397293 -2154.23360322394 -0.007392367821 -2154.23439115030 -0.000787926366 -2154.23443537339 -0.000044223086 -2154.23444765200 -0.000012278609 -2154.23458406481 -0.000136412807 -2154.23458038035 0.000003684458 -2154.23458468248 -0.000004302128 -2154.23458455465 0.000000127823 -2154.23458473783 -0.000000183176 -2154.23458474390 -0.000000006066 -2154.23458474427 -0.000000000376 -2154.23458474434 -0.000000000069 -2154.23458474436 -0.000000000022 -2154.23458474437 -0.000000000011 -2154.23458474 21 2.146613708924e+03 -9.312449332956e+03 2.894776553982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354196. IVT= 231826 IEndB= 231826 NGot= 2818572288 MDV= 2206522773 LenX= 2206522773 LenY= 2206452636 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= 34980 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621132177. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.58D-14 1.01D-09 XBig12= 7.11D+02 1.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.58D-14 1.01D-09 XBig12= 2.41D+02 3.41D+00. 96 vectors produced by pass 2 Test12= 1.58D-14 1.01D-09 XBig12= 1.36D+00 1.71D-01. 96 vectors produced by pass 3 Test12= 1.58D-14 1.01D-09 XBig12= 2.37D-03 4.97D-03. 93 vectors produced by pass 4 Test12= 1.58D-14 1.01D-09 XBig12= 6.77D-07 7.82D-05. 24 vectors produced by pass 5 Test12= 1.58D-14 1.01D-09 XBig12= 9.31D-11 9.72D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.01D-09 XBig12= 2.20D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 504 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.475 -24.870 250.412 12.058 -16.731 191.549 494.391 -63.491 567.240 66.663 -56.950 467.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2547.700S Fri Sep 1 02:19:47 2017 -100.71456 -100.70867 -88.30701 -18.77571 -18.77382 -14.04730 -14.04104 -9.99565 -9.98524 -9.98204 -9.98182 -9.97878 -9.97532 -9.97045 -9.96514 -9.95882 -9.95631 -9.95608 -9.95470 -9.93625 -9.93540 -9.92726 -9.19355 -9.18766 -7.89791 -7.01941 -7.01359 -7.00552 -7.00520 -6.99966 -6.99920 -5.91774 -5.91575 -5.91548 -0.98467 -0.91311 -0.89070 -0.86300 -0.82411 -0.82272 -0.79711 -0.78048 -0.75011 -0.73065 -0.72608 -0.68811 -0.68122 -0.64609 -0.62583 -0.61781 -0.57792 -0.56611 -0.55411 -0.52328 -0.50505 -0.49958 -0.48768 -0.47344 -0.46212 -0.44964 -0.44455 -0.43372 -0.43007 -0.41450 -0.40999 -0.40858 -0.40043 -0.39971 -0.39688 -0.37641 -0.37402 -0.36201 -0.35547 -0.35042 -0.34449 -0.32213 -0.31974 -0.31207 -0.28328 -0.27548 -0.27338 -0.27255 -0.26434 -0.26060 -0.25692 -0.25146 -0.24607 -0.24177 -0.22960 -0.21248 -0.13188 -0.11520 -0.09326 -0.07680 -0.06006 -0.05104 -0.04364 -0.02848 -0.01635 -0.00536 0.00021 0.02124 0.06716 0.07626 0.07803 0.08405 0.08832 0.09228 0.10449 0.11280 0.11842 0.13220 0.13748 0.14860 0.15163 0.16825 0.17996 0.18364 0.19153 0.19221 0.20259 0.21071 0.22437 0.22745 0.23293 0.24676 0.25994 0.26326 0.26983 0.27565 0.28231 0.28673 0.29239 0.29773 0.31163 0.31357 0.31667 0.32290 0.32479 0.33668 0.33810 0.34245 0.34799 0.35373 0.35759 0.36277 0.36559 0.37140 0.37487 0.38023 0.38197 0.39741 0.39883 0.40196 0.40724 0.40822 0.42327 0.42755 0.43377 0.44220 0.45890 0.46713 0.48987 0.49731 0.49893 0.50557 0.52194 0.52982 0.54049 0.55331 0.56234 0.57383 0.58057 0.58474 0.59357 0.59801 0.60656 0.61344 0.62924 0.64228 0.65047 0.66710 0.66976 0.68494 0.69301 0.69410 0.70555 0.71206 0.71795 0.73422 0.74676 0.77011 0.77388 0.79152 0.80319 0.80920 0.82339 0.86237 0.87627 0.88390 0.89252 0.89887 0.91451 0.92569 0.92841 0.94304 0.96247 0.97204 0.98594 1.01042 1.02490 1.04677 1.08135 1.09273 1.11300 1.12263 1.13729 1.14873 1.18315 1.21605 1.22732 1.24702 1.28313 1.34756 1.37701 1.40303 1.41423 1.45515 1.48967 1.58408 5.07928 5.09663 5.13963 5.86137 5.87337 5.89083 5.89777 5.90509 5.91155 7.41572 8.75578 8.84691 22.22688 22.24275 22.41801 22.49909 22.50212 22.52983 22.53479 22.56096 22.62239 22.63456 22.65705 22.66830 22.68523 22.74118 22.75433 31.50422 31.51771 41.42758 41.44155 191.65872 217.64840 217.75745 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 31 32 Cl Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.058993 -0.045202 0.942718 -0.495684 -0.524171 -0.557773 -0.100798 -0.179386 0.089290 0.448975 -0.248620 0.442347 -0.391951 -0.227114 -0.301287 -0.311825 -0.383695 -0.164704 -0.347803 -0.025555 -0.051210 -0.253276 0.337019 0.301113 0.247355 0.250878 0.256129 0.308600 0.260920 0.243318 0.256322 0.284066 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 20 21 22 Cl Cl S O O N N C C C C C C C C C C C C C C C -0.058993 -0.045202 0.942718 -0.495684 -0.524171 -0.220754 -0.100798 -0.179386 0.089290 0.448975 0.052493 0.442347 -0.144595 0.023764 -0.045158 -0.003226 -0.122776 0.078613 -0.091481 -0.025555 -0.051210 0.030790 0.00000 -2.42758666e+00 2.39691373e+00 1.47983067e+00 2.73475410e+02 -2.48697557e+01 2.50411647e+02 1.20584036e+01 -1.67306181e+01 1.91548671e+02 -8.3188 -2.0513 -0.0022 -0.0018 -0.0005 4.9406 13.7303 18.1513 33.6911 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 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|A|A|A|A|A|A 13.5714 17.6635 33.6890 74.6761 81.7629 106.4935 131.5221 158.3256 162.1215 181.3837 182.0659 197.3571 207.9741 218.0921 224.9722 254.0154 273.6968 338.2489 370.0143 382.3073 405.5817 417.7272 425.7300 439.8196 467.7631 496.1097 511.3556 520.0448 536.1650 540.6113 553.0742 588.7108 629.7849 633.4301 668.3691 752.2233 775.3426 783.0652 799.8626 804.4287 815.3660 847.7485 848.4681 857.0151 869.9809 891.7957 923.0803 930.8613 936.6239 955.6026 965.2614 976.6523 990.8061 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