Gaussian 09 GINC-KIMIK2064 CBGUSER 000255497 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.13759999999985 0 1 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25459.inp" -scrdir="/scratch/" chk=000255497.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255497 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 (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 1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 13 14 15 16 16 17 17 18 20 21 21 21 10 16 12 16 8 8 19 31 19 20 13 18 20 27 12 14 13 14 17 15 15 22 23 24 25 18 26 19 21 28 29 30 1.3753 1.4739 1.389 1.4637 1.2202 1.2225 1.3736 0.9995 1.2022 1.2114 1.4758 1.4165 1.4264 1.0236 1.4354 1.3736 1.4081 1.4225 1.4639 1.368 1.4271 1.0944 1.095 1.0986 1.0984 1.3485 1.1032 1.5109 1.4952 1.1056 1.0996 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 19 3 3 4 18 18 20 1 1 12 13 13 14 2 2 10 8 8 11 10 10 11 12 12 13 1 1 1 2 2 24 11 11 18 9 9 17 5 5 6 7 7 9 20 20 20 28 28 29 1 2 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 16 31 4 13 13 20 27 27 12 14 14 14 17 17 10 15 15 11 15 15 11 22 22 13 23 23 2 24 25 24 25 25 18 26 26 17 19 19 6 18 18 9 21 21 28 29 30 29 30 30 106.3287 106.0094 112.1301 123.9254 117.3145 118.7531 124.2065 116.0013 119.7877 109.8819 128.058 122.0601 120.1453 121.3573 118.4893 109.8686 128.2305 121.9008 122.1776 115.4176 122.4024 117.2368 122.0619 120.7007 116.2448 123.0196 120.7345 107.9067 107.5933 107.5738 108.1587 108.1229 117.1639 125.5773 113.8584 120.5329 121.1113 116.5093 122.3241 121.8983 109.2192 128.6858 120.3089 125.8034 113.8877 109.8646 112.8838 112.6268 106.6947 106.5357 107.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 16 16 12 12 12 31 31 3 3 4 4 20 20 27 27 18 18 27 27 1 1 14 14 1 1 12 12 14 14 17 17 13 13 17 17 13 13 14 14 2 2 10 10 8 8 11 11 11 11 26 26 9 9 17 17 7 7 7 9 9 9 1 1 1 1 1 2 2 2 2 2 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 10 10 16 16 16 12 12 16 16 16 19 19 13 13 13 13 18 18 18 18 20 20 20 20 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 12 14 2 24 25 10 15 1 24 25 6 18 11 15 11 15 17 19 17 19 7 21 7 21 2 15 2 15 11 22 11 22 8 15 8 15 10 22 10 22 18 26 18 26 13 23 13 23 12 23 12 23 9 19 9 19 5 6 5 6 28 29 30 28 29 30 0.4488 -179.5485 -0.6862 115.804 -117.1243 -0.3939 179.7564 0.6604 -115.4608 116.7402 10.3892 -174.2934 165.8307 -13.6223 -15.0931 165.4538 175.7404 -6.9042 -5.0285 172.327 -0.9064 179.1913 179.8898 -0.0125 -0.0372 179.8237 179.9603 -0.1788 179.9718 -0.329 -0.0252 179.674 179.3409 -1.2442 0.3958 179.8107 0.7118 -178.9917 179.687 -0.0166 -129.2036 48.7562 51.8343 -130.2059 179.5361 -0.8347 -0.2974 179.3318 -179.5415 0.8202 1.0068 -178.6315 178.4179 1.2185 0.5842 -176.6152 94.3506 -90.7434 -88.3288 86.5772 -0.147 -119.0964 118.437 179.7491 60.7996 -61.667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9145 LenP2D= 29659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00164 0.00208 0.00308 0.00692 0.01320 0.01424 0.01567 0.01666 0.01767 0.01877 0.01907 0.01995 0.02032 0.02035 0.02140 0.02199 0.02215 0.02439 0.03316 0.04330 0.05145 0.06495 0.06850 0.07459 0.07505 0.09214 0.10007 0.11463 0.11736 0.14355 0.14730 0.15757 0.15923 0.15994 0.16019 0.16058 0.16462 0.18961 0.22107 0.23073 0.23365 0.23741 0.24223 0.24573 0.24849 0.24899 0.25022 0.25150 0.25609 0.26492 0.27621 0.30102 0.31438 0.32185 0.32942 0.33254 0.33415 0.33484 0.33667 0.33848 0.33931 0.34275 0.34341 0.35069 0.35600 0.36318 0.37233 0.38927 0.40904 0.41396 0.41985 0.42489 0.43812 0.45208 0.46453 0.47774 0.48390 0.49078 0.50175 0.51169 0.60829 0.67792 0.78567 0.87321 0.99290 1.00066 RFO step: Lambda=-1.41397876D-08. 1 2 3 0.00132190 0.00000202 0.00000000 0.00000187 0.00000005 0.00000005 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 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 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 2.65588 2.82299 2.66717 2.80992 2.44740 2.45299 2.65357 1.88082 2.35365 2.38688 2.79042 2.67185 2.65216 1.93260 2.67640 2.62598 2.71684 2.70942 2.77959 2.61759 2.69673 2.06377 2.06093 2.08695 2.07935 2.59654 2.06694 2.85756 2.87374 2.08099 2.08883 2.08583 1.83981 1.83880 1.90284 2.13593 2.05870 2.08849 2.17884 2.04010 2.06118 1.92774 2.22411 2.13050 2.05068 2.16209 2.06994 1.92727 2.23553 2.11953 2.13879 1.99843 2.14561 2.07739 2.10496 2.10022 2.04220 2.15158 2.08936 1.87175 1.89662 1.90002 1.90681 1.90472 1.98082 2.19831 2.03019 2.05462 2.09278 2.03127 2.15893 2.15475 1.92547 2.19821 2.11791 2.15467 2.01034 1.90127 1.90790 1.97868 1.87699 1.90538 1.89100 0.11215 -3.07330 -0.17850 1.88078 -2.23712 -0.11296 3.07301 0.17828 -1.87436 2.23383 0.23010 -3.01058 2.97734 -0.13629 -0.17514 2.99441 -2.76958 0.35098 0.28620 -2.87642 0.02042 -3.09685 -3.03442 0.13150 0.00021 3.10087 -3.10029 0.00037 -3.11660 -0.01269 -0.02350 3.08042 -3.13593 -0.02465 0.03920 -3.13271 0.03434 -3.06968 -3.13896 0.04021 -2.54924 0.60423 0.62622 -2.50349 3.10305 -0.04910 0.01020 3.14123 3.11591 -0.01551 0.00240 -3.12902 -2.97445 0.18979 0.15512 -2.96383 1.10383 -2.13989 -2.05967 0.97979 0.66880 -1.37764 2.79399 -2.49769 1.73905 -0.37250 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00006 -0.00006 0.00002 0.00002 -0.00003 0.00001 0.00008 -0.00010 0.00000 -0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00014 -0.00011 0.00004 0.00003 -0.00008 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00006 -0.00006 0.00009 -0.00009 0.00006 -0.00003 0.00004 -0.00034 -0.00024 0.00058 0.00061 0.00057 0.00041 0.00024 -0.00061 -0.00063 -0.00060 0.00001 0.00008 0.00313 0.00308 0.00332 0.00327 0.00074 0.00074 0.00047 0.00047 -0.00021 -0.00027 0.00005 -0.00001 -0.00004 0.00011 -0.00014 0.00001 -0.00025 -0.00023 -0.00014 -0.00012 -0.00006 0.00000 0.00031 0.00036 0.00013 0.00010 -0.00021 -0.00023 -0.00002 0.00007 0.00035 0.00043 0.00030 0.00039 0.00012 0.00021 -0.00007 -0.00016 -0.00013 -0.00021 0.00013 0.00013 0.00004 0.00005 -0.00079 -0.00071 -0.00079 -0.00071 -0.00132 -0.00141 -0.00147 -0.00127 -0.00135 -0.00141 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00010 0.00011 -0.00008 0.00008 -0.00004 -0.00004 -0.00005 0.00003 0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00007 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00006 0.00000 -0.00006 0.00006 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00005 0.00005 -0.00012 0.00013 -0.00008 0.00005 -0.00005 -0.00094 -0.00077 0.00153 0.00154 0.00153 0.00099 0.00070 -0.00154 -0.00157 -0.00155 -0.00004 -0.00015 0.00053 0.00053 0.00062 0.00062 -0.00044 -0.00045 -0.00009 -0.00010 0.00040 0.00034 0.00005 -0.00001 -0.00003 0.00024 -0.00019 0.00007 -0.00019 -0.00016 0.00001 0.00003 0.00012 0.00012 0.00020 0.00020 -0.00010 -0.00013 -0.00017 -0.00020 -0.00006 -0.00006 0.00002 0.00002 0.00027 0.00020 -0.00005 -0.00012 -0.00005 0.00001 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00027 0.00015 0.00026 0.00014 0.00113 0.00126 0.00132 0.00119 0.00132 0.00138 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00009 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00015 0.00015 -0.00006 0.00004 -0.00001 -0.00003 -0.00007 0.00009 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00007 0.00002 -0.00003 0.00002 -0.00009 0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00015 -0.00017 0.00004 -0.00003 -0.00002 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00128 -0.00101 0.00211 0.00215 0.00210 0.00140 0.00094 -0.00215 -0.00220 -0.00215 -0.00003 -0.00007 0.00366 0.00361 0.00395 0.00389 0.00030 0.00029 0.00038 0.00036 0.00018 0.00007 0.00010 -0.00002 -0.00007 0.00035 -0.00033 0.00009 -0.00045 -0.00039 -0.00014 -0.00008 0.00007 0.00013 0.00051 0.00056 0.00003 -0.00002 -0.00038 -0.00043 -0.00007 0.00001 0.00037 0.00045 0.00056 0.00059 0.00007 0.00009 -0.00012 -0.00015 -0.00017 -0.00020 0.00010 0.00012 0.00002 0.00004 -0.00052 -0.00056 -0.00053 -0.00058 -0.00020 -0.00015 -0.00015 -0.00008 -0.00003 -0.00004 2.65582 2.82300 2.66715 2.80993 2.44739 2.45297 2.65366 1.88082 2.35365 2.38686 2.79047 2.67188 2.65215 1.93259 2.67642 2.62598 2.71680 2.70942 2.77960 2.61758 2.69674 2.06376 2.06092 2.08690 2.07940 2.59653 2.06696 2.85751 2.87376 2.08099 2.08883 2.08583 1.83997 1.83895 1.90277 2.13598 2.05870 2.08846 2.17877 2.04019 2.06117 1.92778 2.22409 2.13048 2.05070 2.16214 2.06987 1.92730 2.23550 2.11955 2.13870 1.99851 2.14562 2.07737 2.10498 2.10022 2.04217 2.15164 2.08932 1.87184 1.89663 1.89999 1.90680 1.90471 1.98080 2.19833 2.03034 2.05445 2.09282 2.03124 2.15891 2.15472 1.92547 2.19824 2.11793 2.15466 2.01032 1.90126 1.90787 1.97872 1.87697 1.90540 1.89099 0.11086 -3.07431 -0.17639 1.88293 -2.23502 -0.11157 3.07395 0.17613 -1.87656 2.23169 0.23007 -3.01066 2.98100 -0.13268 -0.17120 2.99830 -2.76928 0.35126 0.28658 -2.87606 0.02060 -3.09678 -3.03432 0.13148 0.00014 3.10122 -3.10062 0.00046 -3.11705 -0.01308 -0.02364 3.08033 -3.13586 -0.02452 0.03970 -3.13215 0.03437 -3.06970 -3.13934 0.03978 -2.54932 0.60424 0.62659 -2.50304 3.10362 -0.04851 0.01027 3.14132 3.11579 -0.01566 0.00223 -3.12922 -2.97434 0.18991 0.15514 -2.96379 1.10332 -2.14045 -2.06021 0.97921 0.66860 -1.37780 2.79384 -2.49777 1.73902 -0.37253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.009506 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.407174e-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 1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 13 14 15 16 16 17 17 18 20 21 21 21 10 16 12 16 8 8 19 31 19 20 13 18 20 27 12 14 13 14 17 15 15 22 23 24 25 18 26 19 21 28 29 30 1.4054 1.4939 1.4114 1.4869 1.2951 1.2981 1.4042 0.9953 1.2455 1.2631 1.4766 1.4139 1.4035 1.0227 1.4163 1.3896 1.4377 1.4338 1.4709 1.3852 1.427 1.0921 1.0906 1.1044 1.1003 1.374 1.0938 1.5122 1.5207 1.1012 1.1054 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 19 3 3 4 18 18 20 1 1 12 13 13 14 2 2 10 8 8 11 10 10 11 12 12 13 1 1 1 2 2 24 11 11 18 9 9 17 5 5 6 7 7 9 20 20 20 28 28 29 1 2 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 16 31 4 13 13 20 27 27 12 14 14 14 17 17 10 15 15 11 15 15 11 22 22 13 23 23 2 24 25 24 25 25 18 26 26 17 19 19 6 18 18 9 21 21 28 29 30 29 30 30 105.4135 105.3552 109.0244 122.3801 117.955 119.6619 124.8386 116.8894 118.097 110.4511 127.4319 122.0685 117.4952 123.8788 118.599 110.4247 128.0866 121.4399 122.5434 114.5017 122.9344 119.0256 120.6053 120.3336 117.0092 123.2765 119.7116 107.2436 108.6682 108.8631 109.2525 109.1324 113.4929 125.9541 116.3215 117.7211 119.9074 116.3831 123.6976 123.4582 110.3215 125.9481 121.3472 123.4532 115.1839 108.9348 109.3145 113.3701 107.5435 109.1703 108.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 16 16 12 12 12 31 31 3 3 4 4 20 20 27 27 18 18 27 27 1 1 14 14 1 1 12 12 14 14 17 17 13 13 17 17 13 13 14 14 2 2 10 10 8 8 11 11 11 11 26 26 9 9 17 17 7 7 7 9 9 1 1 1 1 1 2 2 2 2 2 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 10 10 16 16 16 12 12 16 16 16 19 19 13 13 13 13 18 18 18 18 20 20 20 20 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 12 14 2 24 25 10 15 1 24 25 6 18 11 15 11 15 17 19 17 19 7 21 7 21 2 15 2 15 11 22 11 22 8 15 8 15 10 22 10 22 18 26 18 26 13 23 13 23 12 23 12 23 9 19 9 19 5 6 5 6 28 29 30 28 29 6.4255 -176.0871 -10.2275 107.7607 -128.1774 -6.4722 176.0703 10.2146 -107.393 127.9891 13.1838 -172.4938 170.5892 -7.8089 -10.0349 171.5671 -158.6854 20.1096 16.3982 -164.8068 1.1699 -177.4366 -173.8593 7.5342 0.012 177.6667 -177.6337 0.021 -178.5681 -0.7269 -1.3463 176.4949 -179.6753 -1.4122 2.2457 -179.4912 1.9675 -175.8797 -179.8489 2.3039 -146.0609 34.6196 35.8799 -143.4395 177.7917 -2.8133 0.5845 179.9795 178.5287 -0.8889 0.1378 -179.2799 -170.4234 10.8741 8.8875 -169.815 63.2449 -122.6068 -118.0106 56.1377 38.3193 -78.9331 160.0838 -143.1071 99.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.13759999999985 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375173 0.000000 6.173431 5.053577 0.000000 6.332834 5.987706 2.156058 0.000000 4.661050 6.341574 6.797294 5.689499 0.000000 5.400047 6.396597 5.893343 5.080810 2.253320 0.000000 7.453160 8.826673 7.775170 6.223073 2.895651 2.991818 0.000000 5.587968 4.930219 1.220188 1.222544 5.745687 5.057585 6.730984 0.000000 6.847001 7.860436 6.049966 4.211851 3.205364 3.301080 2.290494 4.929485 0.000000 1.375334 2.311840 4.893226 4.959594 4.131927 4.608387 6.695684 4.233451 5.803377 0.000000 3.709835 4.158257 3.586180 2.831898 3.494260 3.577302 5.233226 2.524663 3.791159 2.387234 0.000000 2.300974 1.388967 4.032919 4.682745 5.309178 5.317143 7.631870 3.695693 6.525267 1.435351 2.786976 0.000000 4.117541 3.714013 2.306379 2.325576 4.806764 4.444883 6.374541 1.475776 4.812199 2.758335 1.408092 2.373806 0.000000 2.471366 3.613089 4.752372 4.244876 3.036316 3.702513 5.447718 3.821632 4.461469 1.373634 1.422487 2.457689 2.453156 0.000000 3.594705 2.480428 2.670903 3.556394 5.619301 5.279621 7.528615 2.454092 6.149656 2.450944 2.484570 1.368043 1.427131 2.887433 0.000000 1.473928 1.463677 6.283092 6.901743 6.029189 6.455853 8.754840 5.966063 8.059671 2.281197 4.608590 2.278807 4.588926 3.630622 3.622643 0.000000 4.946133 5.620179 4.153625 2.626423 3.177943 3.309433 4.178973 2.955801 2.408137 3.721454 1.463907 4.250861 2.504208 2.480538 3.826106 5.992772 0.000000 5.484816 6.473571 5.191421 3.647233 2.352871 2.449267 2.836958 4.056407 1.416533 4.420623 2.501726 5.157482 3.633679 3.104620 4.882620 6.666082 1.348525 0.000000 5.071738 6.293436 5.857158 4.735105 1.373620 1.202233 2.554113 4.848454 2.489965 4.238486 3.009462 5.126734 4.152866 3.091355 5.128102 6.284791 2.506040 1.510895 0.000000 7.709201 8.922307 7.324398 5.558848 3.427655 3.518182 1.211445 6.248752 1.426408 6.802452 5.012771 7.638937 6.088170 5.476318 7.369451 8.988522 3.733570 2.512574 2.901925 0.000000 9.111293 10.272918 8.228261 6.308437 4.873505 4.947533 2.412999 7.180040 2.449001 8.167801 6.238885 8.954659 7.229007 6.817873 8.579629 10.390356 4.848326 3.800419 4.387224 1.495209 0.000000 2.806745 4.474748 5.727741 4.941199 2.263850 3.569554 4.882619 4.713822 4.182250 2.163493 2.193379 3.460608 3.447758 1.094429 3.981847 4.189837 2.701721 2.937803 2.756618 5.016014 6.370935 0.000000 4.469425 2.829595 2.350326 3.849832 6.658072 6.119669 8.429387 2.649333 6.983417 3.461420 3.471480 2.168681 2.198410 3.982218 1.095001 4.196521 4.701585 5.782500 6.072235 8.224982 9.378685 5.076634 0.000000 2.087671 2.086062 6.834183 7.558351 6.292184 6.542328 9.007681 6.587074 8.542437 2.974881 5.250200 2.977063 5.236355 4.257055 4.256344 1.098638 6.606921 7.135128 6.544036 9.364094 10.811505 4.742113 4.756671 0.000000 2.087209 2.085392 6.910529 7.499128 6.735880 7.384824 9.507881 6.595036 8.728096 2.984038 5.265660 2.985861 5.246385 4.269638 4.266828 1.098354 6.621523 7.370936 7.098927 9.693195 11.057343 4.751499 4.770169 1.874884 0.000000 5.706187 6.173513 4.028730 2.140541 4.159308 4.308445 4.776686 2.825474 2.653964 4.447825 2.160231 4.800282 2.801597 3.303146 4.178735 6.668992 1.103222 2.132427 3.512379 4.077933 4.913097 3.575134 4.917356 7.380880 7.198056 0.000000 7.350437 8.192871 5.892285 3.867521 4.110951 4.193281 3.197637 4.781334 1.023617 6.225441 4.036825 6.822806 4.898394 4.899359 6.300187 8.506264 2.574366 2.079828 3.404380 2.129119 2.585126 4.735589 7.055867 9.077693 9.115380 2.370761 0.000000 9.785870 11.061790 9.198593 7.341198 5.322667 5.392361 2.580216 8.167678 3.389607 8.926400 7.128081 9.778448 8.160099 7.594361 9.474418 11.096252 5.792000 4.637879 4.949823 2.140401 1.105560 7.064531 10.294185 11.447703 11.785956 5.953825 3.665259 0.000000 9.293780 10.514063 8.530769 6.497242 5.224971 5.661467 3.143922 7.432692 2.773097 8.367262 6.442843 9.191311 7.469681 6.994917 8.834748 10.603099 5.018331 4.135905 4.917965 2.173314 1.099552 6.501064 9.652867 11.111552 11.179348 4.923781 2.653549 1.769097 0.000000 9.594756 10.533618 7.963134 6.054199 5.562675 5.261263 3.138580 7.003141 2.776072 8.548152 6.453763 9.183947 7.270206 7.223982 8.654171 10.793623 5.046866 4.130127 4.843366 2.170958 1.100557 6.926050 9.355750 11.220458 11.493575 4.982823 2.661488 1.768073 1.778477 0.000000 4.798573 6.583434 7.457442 6.519317 0.999468 2.393771 3.230921 6.479071 4.042885 4.494393 4.246684 5.694441 5.479649 3.619092 6.139658 6.129647 4.095769 3.251538 1.979932 4.026552 5.457519 2.857108 7.162828 6.228810 6.876085 5.115168 5.000585 5.744150 5.893649 6.174427 0.000000 0.5040083 0.1915885 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85928 0.95227 0.89886 0.99237 1.14353 1.29581 0.17337 0.34715 0.43849 1.13235 0.85929 0.95161 0.90036 1.09629 1.01816 1.31654 0.30853 0.20572 0.45174 1.13259 0.85895 0.98085 0.90732 1.17252 1.11007 1.07120 0.33351 0.27765 0.34064 1.13258 0.85895 0.97955 0.90737 0.95677 1.36939 1.03157 0.20387 0.43476 0.32577 1.13232 0.85940 0.94966 0.88664 1.26054 1.01667 1.18729 0.50343 0.21600 0.40696 1.13247 0.85917 0.97741 0.83809 1.02827 1.28524 1.09229 0.34259 0.41383 0.18547 1.13244 0.85923 0.97331 0.84197 1.31093 1.05238 1.05145 0.41377 0.29014 0.26738 1.15948 0.83054 0.89879 0.56453 0.97941 1.02145 0.98491 0.12119 0.16433 0.23849 1.15918 0.83110 0.82578 0.76179 0.95709 1.08223 1.06907 0.13618 0.33441 0.32411 1.17437 0.81384 0.77694 0.31210 0.94031 0.79526 0.83891 -0.06010 0.04584 0.19258 1.17431 0.81386 0.75519 0.41734 0.91728 0.91356 0.78662 -0.10992 -0.19522 0.17738 1.17433 0.81391 0.77199 0.30450 0.76078 0.97209 0.85136 0.00816 -0.07217 0.19254 1.17430 0.81384 0.75251 0.44226 0.90702 0.80907 0.87890 -0.10463 -0.04934 0.19977 1.17426 0.81398 0.74441 0.57178 0.90715 0.94386 0.80772 0.10698 0.17548 0.22799 1.17426 0.81405 0.74354 0.58065 0.90688 0.95040 0.79871 0.19296 0.14414 0.21853 1.17459 0.81394 0.78054 0.61517 0.78481 0.70148 1.02324 0.06250 0.05074 0.21153 1.17423 0.81404 0.73925 0.58456 0.89549 0.87263 0.88949 0.10975 0.20148 0.20685 1.17432 0.81409 0.76587 0.24280 0.85137 0.87041 0.86955 -0.08544 0.05508 -0.03805 1.17454 0.81380 0.80350 0.25964 0.74174 0.82241 0.91070 0.18804 0.10147 0.12566 1.17451 0.81413 0.79888 0.20856 0.89689 0.79349 0.81152 0.05230 0.10565 0.08925 1.17414 0.81431 0.72415 0.72354 0.88905 0.94049 0.93234 0.16884 0.23103 0.21862 0.50282 0.16646 0.49982 0.19725 0.51508 0.23586 0.51531 0.23660 0.50312 0.21882 0.49324 0.18620 0.50233 0.23109 0.50601 0.24708 0.50506 0.24350 0.46717 0.14753 -0.5603 3.6895 -2.9113 4.7331 -89.8377 -132.0824 -121.0080 -15.6677 -14.9281 2.1864 24.4716 -17.7730 -6.6986 -15.6677 -14.9281 2.1864 33.6323 66.1903 13.2395 -11.3739 11.8877 -40.8697 -6.6582 -2.6968 34.0218 -12.1606 -5274.0606 -2252.8607 -532.5350 -582.3238 -170.2669 -246.4549 -178.8750 40.0037 -194.4121 -1355.2564 -1097.5590 -398.5134 -68.1826 33.0112 -87.3717 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 0 284.13759999999985 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399914 0.000000 6.248688 5.073020 0.000000 6.463029 6.108579 2.272201 0.000000 5.146232 6.957902 7.489926 6.139410 0.000000 4.942415 6.151106 6.179558 5.201336 2.334855 0.000000 7.633355 9.011652 7.991158 6.224167 2.868432 3.213490 0.000000 5.632688 4.954562 1.295110 1.298067 6.295994 5.172257 6.825772 0.000000 6.770074 7.918369 6.473655 4.479721 2.956950 3.499080 2.325827 5.215054 0.000000 1.405429 2.322311 4.942934 5.059831 4.679344 4.206072 6.848792 4.247058 5.771057 0.000000 3.775627 4.232938 3.698155 2.900841 3.976837 3.351810 5.298870 2.555659 3.802191 2.433119 0.000000 2.317779 1.411408 4.067209 4.788349 5.899925 5.057102 7.771620 3.710056 6.573650 1.416290 2.837874 0.000000 4.164363 3.755753 2.377123 2.400529 5.371505 4.384317 6.474657 1.476627 4.960368 2.772727 1.437689 2.398026 0.000000 2.506067 3.640496 4.826988 4.325459 3.540831 3.276637 5.578312 3.835120 4.388981 1.389607 1.433761 2.454940 2.454775 0.000000 3.627243 2.514497 2.685167 3.633860 6.221677 5.166287 7.644790 2.442275 6.269737 2.443590 2.516802 1.385168 1.427048 2.876591 0.000000 1.493864 1.486948 6.329841 7.040437 6.555461 6.035787 8.917442 6.007802 8.038824 2.307140 4.687766 2.305333 4.642124 3.670093 3.665681 0.000000 5.001438 5.699505 4.336883 2.726453 3.476229 3.173790 4.190535 3.052432 2.413359 3.767014 1.470897 4.308406 2.566732 2.497636 3.879801 6.067266 0.000000 5.450839 6.554956 5.564354 3.882138 2.394424 2.459508 2.869505 4.308002 1.413881 4.416930 2.534715 5.224369 3.787514 3.055788 5.008194 6.676544 1.374032 0.000000 5.011670 6.417335 6.317797 5.002310 1.404208 1.245499 2.638844 5.158201 2.487129 4.237821 3.086076 5.235268 4.369919 3.037328 5.325127 6.279124 2.545603 1.512156 0.000000 7.724825 9.015786 7.630030 5.653685 3.168530 3.789628 1.263084 6.413986 1.403462 6.831608 5.018659 7.705500 6.183457 5.473937 7.462197 9.028936 3.703512 2.497184 2.927377 0.000000 9.077187 10.365410 8.656723 6.520870 4.475364 5.309200 2.454723 7.452409 2.469547 8.177677 6.269265 9.033113 7.380445 6.796018 8.717606 10.405242 4.860325 3.821127 4.420112 1.520718 0.000000 2.805423 4.480611 5.819713 5.029489 2.672759 3.064826 5.055179 4.741345 4.029662 2.160778 2.197710 3.442806 3.454028 1.092099 3.967386 4.200950 2.712285 2.812810 2.565077 4.991253 6.291993 0.000000 4.500468 2.861548 2.298735 3.899230 7.271259 6.080628 8.536270 2.610312 7.139593 3.450489 3.492445 2.183076 2.183714 3.966817 1.090595 4.239698 4.748879 5.932462 6.310119 8.334512 9.552149 5.057644 0.000000 2.123065 2.124517 6.807751 7.594202 6.796257 6.060250 9.098680 6.543649 8.476763 2.954251 5.253169 2.955954 5.214157 4.238659 4.239616 1.104368 6.601231 7.087530 6.494350 9.354663 10.790074 4.713834 4.749562 0.000000 2.122562 2.119970 7.058400 7.788462 7.255841 6.981965 9.744001 6.763930 8.770076 3.099402 5.463540 3.099861 5.418446 4.411637 4.411322 1.100343 6.818574 7.454247 7.114991 9.796132 11.121247 4.847502 4.904861 1.843696 0.000000 5.848872 6.301006 4.115855 2.134675 4.387093 4.162094 4.676147 2.844492 2.606023 4.563952 2.187838 4.902012 2.839472 3.392573 4.235255 6.828503 1.093779 2.117193 3.510868 3.950338 4.841338 3.675635 4.947334 7.437418 7.523574 0.000000 7.202398 8.217962 6.413441 4.275487 3.805749 4.414613 3.221100 5.161400 1.022690 6.143991 4.038811 6.851370 5.074150 4.774066 6.432865 8.439385 2.593742 2.086356 3.397951 2.089871 2.580356 4.500190 7.242781 8.979121 9.107667 2.373319 0.000000 9.872275 11.112559 9.205293 7.098960 5.166147 5.732907 2.664640 8.058033 3.307714 8.960484 7.028665 9.776845 8.076165 7.598031 9.418049 11.170578 5.633716 4.571598 5.021448 2.147570 1.101211 7.129212 10.214735 11.482861 11.940321 5.618117 3.504418 0.000000 9.273900 10.757427 9.451013 7.333727 4.506476 5.770444 2.906291 8.207452 3.051697 8.499855 6.783739 9.472531 7.997003 7.127538 9.285381 10.668776 5.433036 4.337037 4.785596 2.155541 1.105360 6.481967 10.178840 11.071090 11.317621 5.489222 3.155795 1.779974 0.000000 9.312177 10.441145 8.354864 6.130402 5.100326 5.860943 3.345619 7.173648 2.602763 8.322450 6.253325 9.075369 7.255219 6.936900 8.638851 10.600610 4.792130 4.010753 4.928868 2.205119 1.103776 6.535713 9.412173 11.071759 11.284178 4.529231 2.275175 1.797016 1.791144 0.000000 5.300345 7.215871 8.121367 6.916602 0.995288 2.427954 3.189439 6.985151 3.823221 5.027977 4.665410 6.277291 6.001446 4.070924 6.723674 6.669135 4.324907 3.259054 1.968133 3.795160 5.085484 3.209245 7.767838 6.763617 7.384750 5.286200 4.727648 5.644214 5.061472 5.833676 0.000000 0.4800155 0.1859147 0.1425305 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9085 LenP2D= 29386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1097.39705821589 -1097.45333931487 -0.056281098975 -1091.40030170553 6.053037609333 -1097.48910430008 -6.088802594551 -1097.73151787643 -0.242413576347 -1097.72627044557 0.005247430865 -1097.85789028045 -0.131619834881 -1097.89633874640 -0.038448465952 -1097.89907807221 -0.002739325813 -1097.90191803428 -0.002839962071 -1097.90203823492 -0.000120200636 -1097.90205565298 -0.000017418061 -1097.90206700341 -0.000011350427 -1097.90207408760 -0.000007084189 -1097.90207691588 -0.000002828282 -1097.90197873821 0.000098177664 -1097.90197903183 -0.000000293620 -1097.90197878988 0.000000241951 -1097.90197915389 -0.000000364011 -1097.90197924589 -0.000000091994 -1097.90197924718 -0.000000001289 -1097.90197924743 -0.000000000258 -1097.90197924749 -0.000000000051 -1097.90197924746 0.000000000021 -1097.90197925 24 1.094501210883e+03 -5.909498038506e+03 2.048440044354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20433738e-01 1.45154745e+00 -1.14541078e+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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001072714 0.018315803 -0.000038692 -0.011517495 -0.007785429 0.002510563 -0.054768539 -0.074921368 0.034898127 0.086324794 -0.011935110 -0.044946226 -0.004111538 0.028500981 -0.011864510 -0.001736051 -0.028664132 0.064497559 -0.005291234 0.049018212 0.053332404 -0.028798573 0.069755921 0.009987272 0.002481823 0.003002147 0.002892377 -0.008000386 -0.021915896 0.002683139 0.010524332 0.003671073 -0.001939550 0.013031330 0.015582125 -0.002710553 -0.016442550 0.001955883 0.001822870 0.005609140 0.004956246 -0.000810058 0.002773091 -0.014824182 -0.001358718 -0.005804056 0.005087662 0.001437539 -0.004466558 -0.012376963 -0.017636913 0.017434526 0.005405373 0.001642160 0.005165381 0.012654253 -0.045861006 -0.011952444 -0.048975712 -0.050776546 0.021993742 0.000776090 -0.001423200 -0.001319396 -0.002842543 -0.000173543 0.002157088 0.001969344 -0.000502647 -0.005938083 0.004030349 0.000019151 -0.005262964 0.004079053 0.003124233 0.004791687 0.004515038 0.006021393 0.001883666 0.000744625 0.000443309 -0.003884497 -0.000122713 0.000354901 -0.002757672 -0.000103537 -0.004030539 -0.002229750 -0.003831936 -0.000071890 0.001183899 -0.005720657 -0.001522406 0.086324794 0.022664883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.93135685981 -1097.93138530854 -0.000028448734 -1097.93138359009 0.000001718451 -1097.93138555377 -0.000001963676 -1097.93138562404 -0.000000070271 -1097.93138571688 -0.000000092842 -1097.93138571823 -0.000000001343 -1097.93138571827 -0.000000000042 -1097.93138571832 -0.000000000057 -1097.93138571828 0.000000000048 -1097.93138572 10 1.093235718563e+03 -5.853856607810e+03 2.021383846372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 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 -18.842953 -18.838708 -18.816435 -18.796603 -18.795054 -18.775706 -18.760793 -14.208770 -14.069065 -10.054854 -10.042684 -10.029380 -10.005282 -10.001425 -9.987881 -9.985154 -9.968285 -9.945708 -9.944417 -9.936581 -9.922533 -1.104413 -1.060295 -1.024216 -0.977062 -0.976447 -0.947396 -0.946112 -0.887888 -0.832243 -0.762445 -0.753763 -0.721018 -0.685529 -0.676063 -0.650355 -0.619949 -0.599745 -0.574377 -0.563372 -0.545898 -0.507468 -0.501825 -0.490962 -0.488960 -0.480510 -0.464777 -0.451652 -0.444474 -0.435407 -0.432411 -0.426707 -0.425790 -0.417150 -0.401312 -0.396653 -0.387285 -0.380095 -0.378734 -0.363919 -0.359498 -0.351977 -0.344779 -0.343586 -0.339554 -0.322289 -0.298348 -0.282249 -0.267658 -0.258354 -0.256011 -0.243893 -0.235321 -0.229537 -0.227349 -0.207722 -0.138350 -0.095311 -0.066424 -0.052087 -0.041629 -0.004169 0.002942 0.025596 0.034039 0.038391 0.045077 0.070075 0.076295 0.084128 0.091508 0.109529 0.119435 0.122241 0.135375 0.138167 0.149791 0.151472 0.155864 0.158188 0.170459 0.180084 0.183386 0.193966 0.199153 0.205013 0.213187 0.217182 0.223112 0.226328 0.232804 0.238574 0.244286 0.253627 0.260871 0.267399 0.279825 0.283774 0.303825 0.315587 0.324464 0.327326 0.332615 0.333919 0.343205 0.353994 0.355680 0.361471 0.366396 0.379139 0.384506 0.391024 0.405279 0.412571 0.423494 0.432872 0.439274 0.449368 0.453781 0.462083 0.483714 0.488178 0.512243 0.517312 0.522563 0.533974 0.544449 0.564429 0.566321 0.584136 0.587735 0.595677 0.598128 0.615036 0.634897 0.635030 0.647514 0.669676 0.703021 0.709423 0.713670 0.732075 0.745130 0.750808 0.755424 0.764022 0.778595 0.787046 0.791404 0.805958 0.815938 0.820230 0.844532 0.849061 0.851535 0.880423 0.894614 0.908807 0.923267 0.945209 0.956474 0.961428 0.976092 0.998670 1.014060 1.032498 1.051667 1.055305 1.062114 1.071712 1.084892 1.117238 1.128215 1.138726 1.175652 1.191694 1.209632 1.319904 1.328902 1.373279 1.395396 1.411020 1.564522 1.616537 1.692357 1.723434 1.729990 1.767932 1.785482 22.237708 22.388170 22.420181 22.439143 22.502713 22.528895 22.540513 22.590687 22.646579 22.674504 22.708974 22.751799 31.346222 31.458942 41.456621 41.465123 41.501414 41.515019 41.531806 41.543894 41.568472 29.116074 29.116142 29.115864 29.116707 29.116795 29.116497 29.117095 22.047167 22.044555 15.956720 15.959417 15.958324 15.953124 15.953277 15.955906 15.954658 15.955356 15.953101 15.953050 15.953424 15.954981 2.485017 2.309858 2.495438 2.817549 2.464748 2.812928 2.853498 2.149145 1.611080 1.718819 1.873213 1.687970 1.611004 1.892605 1.784317 1.852281 1.707540 1.800667 1.979442 1.768387 1.435906 2.248774 1.531234 1.385754 1.739846 1.692049 1.740210 2.116252 1.954178 1.545756 1.533581 1.528907 1.998693 1.695734 1.689834 1.361526 1.546925 1.430078 2.138388 1.360556 2.236422 2.239620 1.884226 2.306915 1.476133 1.736192 2.393690 2.179267 1.996873 2.268030 2.445556 2.262970 2.448066 2.144695 1.881284 2.409057 1.917064 2.015882 2.052300 2.036156 2.120704 2.132673 2.467899 1.354785 1.652142 2.475149 2.503309 1.821700 1.759747 1.469607 1.900878 1.726951 1.929083 1.797106 1.652455 1.618807 1.866258 2.072634 1.699786 1.632821 2.137469 1.555291 2.147419 2.722889 1.505505 1.972466 1.526041 1.614818 1.437043 1.427057 1.948015 2.127876 1.298882 1.850437 1.583750 1.353208 1.624592 1.300297 1.927695 1.739680 1.703275 1.617842 1.912956 1.904219 2.142781 2.045887 2.844680 2.150933 2.104307 2.117437 1.621487 1.800965 2.245032 2.265794 2.024872 2.009504 2.193763 2.376869 2.448699 2.888856 2.425435 2.146440 2.888683 2.278483 2.156188 2.136777 2.618639 2.246824 2.632289 2.642480 3.087805 2.335971 2.188728 2.513958 2.172320 2.268733 2.559464 2.325018 2.328458 2.463237 2.620728 2.441112 2.655778 2.464108 2.553224 2.558255 2.651393 2.640430 2.794707 2.787284 2.842291 2.737476 2.694410 2.441027 2.690189 2.674478 2.730743 2.844061 2.760531 2.741480 2.804253 2.740296 2.906380 2.864588 2.807269 2.858769 2.814230 2.663201 2.818192 2.773175 2.862604 2.731827 2.982064 2.777731 3.070639 2.549971 2.816171 3.239946 3.953127 2.911792 3.580286 4.873710 4.951327 5.233481 5.311497 5.363620 5.277692 5.401864 57.408406 57.406034 57.405779 57.394129 57.403016 57.396758 57.399951 57.386539 57.407144 57.401403 57.396906 57.383146 80.066544 80.073297 105.851403 105.852789 105.844616 105.839352 105.843461 105.841800 105.837553 1.093235718563D+03 PT12394.300S 2018-02-13T08:11:58.000+01:00 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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.233499 -0.240597 -0.185289 -0.200582 -0.418898 -0.154826 -0.193007 0.036876 -0.480942 0.169956 0.349598 0.222496 0.176305 -0.473619 -0.524115 -0.218540 -0.487776 0.480004 0.058500 0.254811 -0.816509 0.330720 0.302924 0.249063 0.248091 0.278058 0.320555 0.266579 0.246911 0.251446 0.385306 0.00000 -18.77571 -18.76079 -14.20877 -14.06906 -10.05485 -10.04268 -10.02938 -10.00528 -10.00142 -9.98788 -9.98515 -9.96828 -9.94571 -9.94442 -9.93658 -9.92253 -1.10441 -1.06030 -1.02422 -0.97706 -0.97645 -0.94740 -0.94611 -0.88789 -0.83224 -0.76244 -0.75376 -0.72102 -0.68553 -0.67606 -0.65035 -0.61995 -0.59975 -0.57438 -0.56337 -0.54590 -0.50747 -0.50183 -0.49096 -0.48896 -0.48051 -0.46478 -0.45165 -0.44447 -0.43541 -0.43241 -0.42671 -0.42579 -0.41715 -0.40131 -0.39665 -0.38729 -0.38009 -0.37873 -0.36392 -0.35950 -0.35198 -0.34478 -0.34359 -0.33955 -0.32229 -0.29835 -0.28225 -0.26766 -0.25835 -0.25601 -0.24389 -0.23532 -0.22954 -0.22735 -0.20772 -0.13835 -0.09531 -0.06642 -0.05209 -0.04163 -0.00417 0.00294 0.02560 0.03404 0.03839 0.04508 0.07008 0.07630 0.08413 0.09151 0.10953 0.11943 0.12224 0.13538 0.13817 0.14979 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85922 0.95617 0.91098 0.98320 1.12281 1.29718 0.18955 0.34838 0.44627 1.13242 0.85923 0.95543 0.91128 1.07951 1.00607 1.31916 0.31407 0.21492 0.45888 1.13276 0.85883 0.99041 0.93099 1.13526 1.09816 1.05424 0.33044 0.31073 0.36882 1.13275 0.85884 0.98877 0.93191 0.89776 1.35412 1.03932 0.20322 0.45046 0.36775 1.13237 0.85935 0.95337 0.89626 1.27248 0.99633 1.17358 0.50908 0.21804 0.40397 1.13256 0.85910 0.98043 0.85989 1.01582 1.29534 1.05733 0.33306 0.43631 0.21558 1.13253 0.85916 0.97604 0.86698 1.30562 1.03440 1.03352 0.43304 0.35174 0.23500 1.15966 0.83048 0.89231 0.65332 0.94789 0.99325 0.96668 0.08857 0.15649 0.28825 1.15918 0.83109 0.82872 0.74211 0.96428 1.12111 1.02853 0.12603 0.41508 0.23710 1.17439 0.81386 0.77567 0.32561 0.94205 0.78540 0.83305 -0.05324 0.03530 0.20276 1.17436 0.81389 0.75509 0.44236 0.91045 0.90192 0.78049 -0.12849 -0.23494 0.18065 1.17435 0.81392 0.77049 0.32218 0.75425 0.96738 0.85015 0.00372 -0.08659 0.20025 1.17434 0.81390 0.75423 0.44305 0.91385 0.79037 0.86998 -0.11724 -0.07859 0.21564 1.17428 0.81397 0.74450 0.58783 0.90403 0.93456 0.80554 0.12853 0.13110 0.23497 1.17428 0.81404 0.74526 0.59344 0.91074 0.94815 0.78703 0.18330 0.14584 0.21802 1.17463 0.81397 0.77927 0.62577 0.77624 0.70323 1.01080 0.06732 0.05375 0.19947 1.17430 0.81401 0.74408 0.60175 0.89378 0.87945 0.85941 0.08234 0.16451 0.24758 1.17436 0.81409 0.76437 0.28204 0.84234 0.87553 0.85471 -0.06279 -0.01378 0.02304 1.17463 0.81380 0.80108 0.29873 0.74336 0.81847 0.87228 0.19133 0.10800 0.12189 1.17458 0.81416 0.79819 0.23226 0.88150 0.74903 0.83833 0.06556 0.12786 0.05490 1.17417 0.81433 0.72552 0.72238 0.88777 0.93375 0.92248 0.17222 0.21801 0.21151 0.50874 0.19811 0.49985 0.19075 0.51273 0.23868 0.51326 0.23600 0.50430 0.21727 0.49292 0.19088 0.50326 0.22992 0.50201 0.23779 0.50925 0.27004 0.47097 0.14090 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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.246196 -0.250964 -0.210631 -0.224909 -0.414826 -0.185429 -0.228040 0.023097 -0.453224 0.165145 0.404216 0.229896 0.220473 -0.459310 -0.520094 -0.204436 -0.461212 0.446096 0.056439 0.263634 -0.782123 0.293147 0.309397 0.248595 0.250748 0.278434 0.316207 0.266828 0.260207 0.220703 0.388131 0.00000 -1.59764107e-01 1.88736100e+00 -1.44947431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4061 4.7972 -3.6842 6.0623 -91.4168 -133.0771 -122.1544 -13.2499 -17.8289 1.1625 24.1326 -17.5276 -6.6050 -13.2499 -17.8289 1.1625 22.7743 107.3215 6.2696 4.0433 38.3633 -46.2341 -3.6634 -5.1437 32.9498 -10.6617 -5534.7094 -2489.5142 -489.2990 -638.0765 -271.6598 -309.0201 -166.4195 13.4674 -191.6124 -1368.9174 -1129.4820 -428.0566 -71.7628 29.4318 -118.1984 0 -1097.9313857 3.855E-9 9.325E-6 17.9420138,-13.0313541,-4.9106596,-9.8510077,-13.2553565,0.8642867 C01 [X(C12H10N2O7)] -0.1597641 1.887361 -1.4494743 @ 0.000005765 -0.000005352 0.000012938 0.000013371 0.000001534 0.000013185 0.000004478 0.000011021 -0.000006445 -0.000023208 0.000016881 0.000013486 0.000007812 0.000019443 -0.000013664 0.000001317 0.000010003 0.000004879 -0.000008227 0.000011114 0.000007708 0.000026725 -0.000015429 -0.000009197 0.000011926 -0.000001162 -0.000006332 0.000000445 -0.000004334 -0.000004933 -0.000003374 -0.000010227 0.000006277 -0.000004811 -0.000003109 -0.000009968 0.000004115 0.000004147 0.000001316 0.000003925 0.000009751 -0.000005393 -0.000011067 0.000001271 0.000002917 -0.000010051 0.000000488 0.000002580 -0.000009177 -0.000002150 -0.000002483 -0.000008719 0.000012986 0.000006921 -0.000004771 -0.000036679 -0.000000240 0.000004521 -0.000025149 0.000003298 0.000002180 -0.000007456 0.000011999 -0.000002226 -0.000000430 0.000000599 0.000001561 -0.000000415 -0.000002587 0.000000457 -0.000003139 -0.000007762 0.000000087 -0.000000474 -0.000009242 0.000006804 -0.000002905 0.000000525 0.000002247 0.000001250 -0.000003098 -0.000008712 0.000009445 -0.000001754 0.000005162 0.000008634 -0.000007019 -0.000005424 0.000003539 -0.000006226 -0.000003131 -0.000003098 0.000007713 284.13759999999985 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000255497 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H10N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27140.inp" -scrdir="/scratch/" chk=000255497-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255497 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 (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| 0.000087 0.000028 0.157882 0.030993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.211170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.3056355132 230 544 230 76 76 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 31 31 31 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 0 284.13759999999985 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399913 0.000000 6.248687 5.073020 0.000000 6.463029 6.108579 2.272201 0.000000 5.146233 6.957903 7.489926 6.139411 0.000000 4.942415 6.151106 6.179557 5.201336 2.334855 0.000000 7.633355 9.011652 7.991158 6.224168 2.868432 3.213490 0.000000 5.632687 4.954562 1.295110 1.298066 6.295994 5.172257 6.825772 0.000000 6.770074 7.918370 6.473655 4.479721 2.956951 3.499080 2.325827 5.215053 0.000000 1.405428 2.322312 4.942933 5.059831 4.679345 4.206072 6.848793 4.247058 5.771057 0.000000 3.775626 4.232938 3.698155 2.900841 3.976837 3.351809 5.298870 2.555659 3.802191 2.433119 0.000000 2.317779 1.411408 4.067208 4.788349 5.899925 5.057102 7.771620 3.710055 6.573650 1.416290 2.837874 0.000000 4.164363 3.755753 2.377123 2.400530 5.371505 4.384317 6.474657 1.476628 4.960369 2.772726 1.437690 2.398025 0.000000 2.506067 3.640496 4.826988 4.325459 3.540832 3.276637 5.578313 3.835120 4.388981 1.389607 1.433761 2.454940 2.454775 0.000000 3.627243 2.514497 2.685167 3.633861 6.221678 5.166288 7.644791 2.442276 6.269738 2.443590 2.516803 1.385167 1.427048 2.876591 0.000000 1.493864 1.486948 6.329840 7.040437 6.555462 6.035788 8.917443 6.007801 8.038824 2.307140 4.687766 2.305334 4.642124 3.670092 3.665681 0.000000 5.001438 5.699505 4.336883 2.726453 3.476230 3.173790 4.190536 3.052432 2.413359 3.767015 1.470898 4.308406 2.566732 2.497636 3.879801 6.067267 0.000000 5.450839 6.554955 5.564353 3.882138 2.394424 2.459508 2.869505 4.308001 1.413882 4.416930 2.534714 5.224368 3.787514 3.055788 5.008194 6.676544 1.374031 0.000000 5.011670 6.417336 6.317797 5.002310 1.404208 1.245499 2.638844 5.158201 2.487130 4.237821 3.086076 5.235269 4.369919 3.037329 5.325128 6.279125 2.545603 1.512156 0.000000 7.724825 9.015786 7.630030 5.653686 3.168530 3.789628 1.263084 6.413986 1.403462 6.831608 5.018658 7.705500 6.183457 5.473937 7.462198 9.028936 3.703512 2.497184 2.927377 0.000000 9.077187 10.365410 8.656722 6.520870 4.475364 5.309200 2.454723 7.452408 2.469546 8.177676 6.269265 9.033113 7.380445 6.796018 8.717606 10.405242 4.860324 3.821127 4.420112 1.520719 0.000000 2.805423 4.480612 5.819713 5.029489 2.672759 3.064826 5.055180 4.741345 4.029663 2.160778 2.197710 3.442806 3.454029 1.092100 3.967387 4.200950 2.712286 2.812810 2.565077 4.991253 6.291993 0.000000 4.500468 2.861548 2.298734 3.899230 7.271260 6.080628 8.536270 2.610313 7.139593 3.450490 3.492446 2.183076 2.183715 3.966817 1.090596 4.239698 4.748880 5.932462 6.310120 8.334512 9.552149 5.057645 0.000000 2.123065 2.124518 6.807751 7.594203 6.796257 6.060251 9.098681 6.543650 8.476764 2.954251 5.253169 2.955955 5.214157 4.238659 4.239616 1.104369 6.601232 7.087531 6.494350 9.354663 10.790074 4.713835 4.749563 0.000000 2.122562 2.119971 7.058399 7.788463 7.255842 6.981965 9.744001 6.763930 8.770077 3.099402 5.463541 3.099861 5.418446 4.411637 4.411323 1.100343 6.818575 7.454248 7.114992 9.796133 11.121247 4.847503 4.904862 1.843696 0.000000 5.848872 6.301006 4.115855 2.134676 4.387093 4.162094 4.676147 2.844491 2.606023 4.563952 2.187838 4.902012 2.839473 3.392573 4.235256 6.828503 1.093779 2.117192 3.510868 3.950338 4.841337 3.675636 4.947334 7.437419 7.523574 0.000000 7.202399 8.217963 6.413441 4.275487 3.805750 4.414614 3.221101 5.161400 1.022690 6.143992 4.038812 6.851370 5.074151 4.774067 6.432866 8.439385 2.593742 2.086357 3.397952 2.089871 2.580356 4.500191 7.242781 8.979122 9.107668 2.373319 0.000000 9.872275 11.112559 9.205294 7.098961 5.166148 5.732907 2.664641 8.058033 3.307714 8.960484 7.028664 9.776845 8.076165 7.598031 9.418050 11.170578 5.633716 4.571599 5.021448 2.147570 1.101211 7.129213 10.214735 11.482862 11.940322 5.618117 3.504418 0.000000 9.273899 10.757427 9.451013 7.333727 4.506476 5.770444 2.906291 8.207451 3.051696 8.499854 6.783738 9.472531 7.997003 7.127538 9.285381 10.668776 5.433035 4.337037 4.785595 2.155541 1.105361 6.481967 10.178840 11.071090 11.317621 5.489222 3.155794 1.779974 0.000000 9.312177 10.441145 8.354864 6.130403 5.100327 5.860944 3.345619 7.173649 2.602763 8.322450 6.253325 9.075370 7.255219 6.936900 8.638852 10.600610 4.792130 4.010754 4.928869 2.205120 1.103776 6.535714 9.412174 11.071760 11.284179 4.529231 2.275175 1.797016 1.791143 0.000000 5.300345 7.215871 8.121367 6.916602 0.995287 2.427955 3.189439 6.985150 3.823220 5.027977 4.665410 6.277291 6.001446 4.070924 6.723675 6.669136 4.324907 3.259054 1.968133 3.795159 5.085483 3.209244 7.767839 6.763618 7.384750 5.286200 4.727648 5.644214 5.061471 5.833676 0.000000 C12H10N2O7 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 0 284.13759999999985 AuxInfo=1/0/N:21,17,14,15,16,20,11,18,13,10,12,19,9,8,7,5,6,3,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1,18.1,19.1/rA:31OOO1O1OO1O1NNC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;;s3s4;;s1;;s2s10;s8s11;s10s11;s12s13;s1s2;s11;s9s17;s5s6s18;s7s9;s20;s14;s15;s16;s16;s17;s9;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800156 0.1859147 0.1425305 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= 10731 NPrTT= 56416 LenC2= 9085 LenP2D= 29386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1097.40233100806 -1097.44416206459 -0.041831056522 -1092.49768270342 4.946479361168 -1097.45467550689 -4.956992803467 -1097.60542893257 -0.150753425688 -1097.83674292530 -0.231313992730 -1097.72461888004 0.112124045267 -1097.89981720043 -0.175198320397 -1097.92846932359 -0.028652123155 -1097.93088157674 -0.002412253151 -1097.93139885471 -0.000517277976 -1097.93144380996 -0.000044955243 -1097.93145467486 -0.000010864899 -1097.93136848016 0.000086194698 -1097.93132669946 0.000041780695 -1097.93137051182 -0.000043812357 -1097.93137275557 -0.000002243753 -1097.93137319728 -0.000000441706 -1097.93137323222 -0.000000034940 -1097.93137324209 -0.000000009872 -1097.93137324323 -0.000000001138 -1097.93137324334 -0.000000000109 -1097.93137324336 -0.000000000023 -1097.93137324 23 1.093235766276e+03 -5.853856779742e+03 2.021384004710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 1.14D+03 1.97D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 9.17D+02 9.86D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 2.42D+00 1.37D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 3.00D-03 5.04D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 8.61D-07 6.08D-05. 24 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 8.47D-11 1.50D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.86D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.055 0.021 208.655 10.603 1.581 100.970 630.861 47.165 511.759 42.296 16.381 209.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2261S 2018-02-13T08:21:31.000+01:00 -18.84295 -18.83871 -18.81645 -18.79660 -18.79505 -18.77570 -18.76079 -14.20877 -14.06906 -10.05485 -10.04268 -10.02937 -10.00528 -10.00143 -9.98789 -9.98516 -9.96828 -9.94571 -9.94442 -9.93659 -9.92253 -1.10441 -1.06029 -1.02422 -0.97706 -0.97644 -0.94739 -0.94611 -0.88788 -0.83225 -0.76245 -0.75376 -0.72102 -0.68553 -0.67606 -0.65036 -0.61995 -0.59974 -0.57438 -0.56337 -0.54590 -0.50747 -0.50182 -0.49096 -0.48896 -0.48051 -0.46477 -0.45165 -0.44447 -0.43540 -0.43241 -0.42670 -0.42579 -0.41715 -0.40131 -0.39665 -0.38729 -0.38010 -0.37873 -0.36392 -0.35950 -0.35198 -0.34478 -0.34359 -0.33955 -0.32229 -0.29834 -0.28225 -0.26765 -0.25835 -0.25601 -0.24389 -0.23532 -0.22953 -0.22735 -0.20772 -0.13835 -0.09531 -0.06642 -0.05208 -0.04163 -0.00417 0.00294 0.02560 0.03404 0.03838 0.04507 0.07008 0.07629 0.08413 0.09151 0.10954 0.11945 0.12225 0.13538 0.13817 0.14980 0.15148 0.15587 0.15819 0.17046 0.18009 0.18339 0.19398 0.19916 0.20505 0.21319 0.21720 0.22311 0.22637 0.23283 0.23857 0.24429 0.25364 0.26086 0.26741 0.27988 0.28379 0.30380 0.31558 0.32444 0.32734 0.33263 0.33391 0.34321 0.35399 0.35568 0.36147 0.36641 0.37915 0.38450 0.39102 0.40527 0.41259 0.42351 0.43289 0.43929 0.44937 0.45376 0.46210 0.48372 0.48819 0.51223 0.51732 0.52259 0.53399 0.54443 0.56445 0.56632 0.58413 0.58775 0.59568 0.59814 0.61507 0.63491 0.63503 0.64753 0.66967 0.70301 0.70942 0.71367 0.73209 0.74513 0.75080 0.75544 0.76405 0.77858 0.78706 0.79142 0.80597 0.81595 0.82022 0.84454 0.84908 0.85154 0.88042 0.89461 0.90880 0.92325 0.94521 0.95648 0.96142 0.97610 0.99868 1.01407 1.03250 1.05169 1.05531 1.06212 1.07172 1.08490 1.11728 1.12827 1.13875 1.17566 1.19175 1.20964 1.31994 1.32892 1.37327 1.39540 1.41101 1.56452 1.61655 1.69236 1.72343 1.72998 1.76792 1.78548 22.23771 22.38818 22.42018 22.43914 22.50271 22.52889 22.54051 22.59069 22.64658 22.67450 22.70897 22.75180 31.34622 31.45895 41.45663 41.46512 41.50142 41.51502 41.53181 41.54390 41.56848 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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.246218 -0.250942 -0.210638 -0.224905 -0.414841 -0.185455 -0.228098 0.023112 -0.453210 0.165254 0.404146 0.229727 0.220613 -0.459343 -0.520201 -0.204375 -0.461194 0.446016 0.056557 0.263754 -0.782096 0.293166 0.309409 0.248586 0.250723 0.278430 0.316195 0.266810 0.260188 0.220686 0.388146 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 O O O O O O O N N C C C C C C C C C C C C -0.246218 -0.250942 -0.210638 -0.224905 -0.026695 -0.185455 -0.228098 0.023112 -0.137016 0.165254 0.404146 0.229727 0.220613 -0.166177 -0.210792 0.294934 -0.182764 0.446016 0.056557 0.263754 -0.034412 0.00000 -1.07380254e-01 -1.52356396e+00 -1.83199387e+00 3.09054866e+02 2.10514488e-02 2.08654826e+02 1.06032475e+01 1.58146620e+00 1.00969577e+02 -5.5965 -0.9193 -0.0007 -0.0007 -0.0003 7.9908 20.7812 30.3120 33.2751 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 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 20.4441 30.3069 33.2078 39.8144 47.5926 61.0882 87.3917 103.5931 124.1557 137.3329 152.2488 165.2906 189.4850 240.2107 247.5571 269.5693 289.8284 331.8642 341.5668 379.8389 392.2069 423.3490 437.1805 494.7039 523.1720 557.8271 572.5964 581.1367 598.8127 612.3528 638.4355 663.7843 665.9255 683.3003 695.9644 716.4958 741.1364 750.2609 755.6683 785.1786 831.4744 837.4171 847.7849 893.4728 911.2548 943.5952 970.9940 988.6357 1004.1540 1029.4865 1039.3354 1067.4198 1096.3865 1125.4225 1150.9868 1191.7791 1204.9051 1240.3726 1244.2230 1265.8001 1271.7734 1336.7240 1358.0220 1366.1228 1383.0269 1390.1206 1434.2030 1447.1872 1467.6644 1469.7625 1482.8875 1487.9864 1604.7352 1609.4353 1623.7798 1630.6993 1657.5396 2996.3869 3023.2311 3086.8323 3120.5080 3121.9343 3151.3207 3180.7372 3206.3876 3522.5513 3531.3646 3.9029 5.6062 1.7363 3.6500 6.7887 4.3269 2.8821 5.6100 7.4213 6.1453 6.3032 8.9432 8.0482 6.8180 7.1886 5.4957 6.3848 6.1414 10.9812 5.0397 7.9721 3.6331 3.8403 6.1171 1.9002 3.5745 4.7107 3.8135 2.1775 3.1241 1.8745 5.5737 6.2062 9.8653 7.5943 5.7599 6.9368 5.7548 8.9554 6.1605 4.9067 2.3290 3.3585 1.3887 1.3837 5.8208 6.3358 1.7152 3.8104 2.8787 1.6539 1.4709 3.6966 1.0682 2.0356 11.2630 3.1013 1.7018 1.6405 1.8273 3.3939 6.9876 2.3724 1.9586 2.9496 1.2329 3.3437 1.1933 1.9610 1.0880 1.6193 1.9490 10.0003 9.1113 8.0216 6.0718 9.6101 1.0374 1.0574 1.0985 1.0990 1.1149 1.0885 1.0935 1.0929 1.0641 1.0774 0.0010 0.0030 0.0011 0.0034 0.0091 0.0095 0.0130 0.0355 0.0674 0.0683 0.0861 0.1440 0.1703 0.2318 0.2596 0.2353 0.3160 0.3985 0.7548 0.4284 0.7225 0.3836 0.4325 0.8820 0.3064 0.6553 0.9100 0.7588 0.4600 0.6902 0.4502 1.4469 1.6215 2.7138 2.1673 1.7422 2.2449 1.9086 3.0130 2.2377 1.9986 0.9623 1.4222 0.6532 0.6770 3.0535 3.5195 0.9878 2.2637 1.7976 1.0526 0.9874 2.6181 0.7972 1.5889 9.4253 2.6528 1.5426 1.4963 1.7250 3.2342 7.3563 2.5778 2.1536 3.3241 1.4037 4.0523 1.4725 2.4887 1.3847 2.0979 2.5425 15.1729 13.9052 12.4614 9.5130 15.5564 5.4878 5.6943 6.1668 6.3054 6.4022 6.3691 6.5183 6.6204 7.7795 7.9159 4.7846 1.7956 1.5723 0.0312 2.1633 1.8221 7.5245 7.3173 2.0531 0.5603 13.9753 2.7753 0.7908 4.6211 2.8236 3.8736 1.4656 1.1582 0.0540 1.7228 6.3811 9.1160 1.8497 24.2364 76.7992 5.8532 5.2865 3.3340 11.9123 17.6569 72.1764 23.4528 20.9204 0.2112 2.6678 5.0950 11.6162 24.6159 4.0251 31.4912 18.0200 21.7791 21.4541 6.1081 57.8665 0.5367 170.1044 27.7719 137.7330 148.6454 27.0298 8.3545 5.4237 1.1327 85.9135 481.3463 76.9690 19.1675 155.9018 63.3156 111.5884 345.7891 216.0243 60.8418 164.8716 38.9257 91.1226 34.9298 365.1791 12.4963 100.9893 70.8161 70.2396 163.9004 72.2305 55.3916 190.5729 8.2188 106.3969 12.7434 7.8997 21.5781 28.2488 0.7929 11.4384 41.7494 18.3501 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.01 -0.07 0.01 0.01 0.01 -0.06 -0.03 0.08 -0.06 -0.06 0.09 -0.11 0.00 0.13 0.11 0.08 -0.02 0.02 0.21 0.11 -0.05 -0.04 0.06 0.01 -0.08 -0.12 0.02 0.00 -0.05 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.02 0.02 -0.01 -0.07 -0.01 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.03 -0.08 0.01 -0.02 -0.06 0.02 0.03 0.02 0.02 0.04 -0.02 0.01 -0.06 -0.08 0.03 -0.01 -0.10 -0.03 -0.01 0.08 0.01 -0.01 -0.04 0.05 0.04 -0.03 0.01 -0.05 -0.13 0.01 -0.20 -0.23 0.11 0.33 -0.08 -0.15 -0.28 0.28 0.05 -0.32 -0.45 -0.09 0.04 0.19 0.01 0.01 -0.02 -0.02 0.00 0.09 -0.12 -0.06 0.26 0.08 0.07 -0.35 0.02 -0.01 -0.07 0.06 -0.03 -0.07 0.06 -0.03 0.05 -0.02 0.00 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.02 0.00 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.07 -0.03 -0.01 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