Gaussian 09 GINC-KIMIK2158 CBGUSER 000121611 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.25129999999984 0 1 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7867.inp" -scrdir="/scratch/" chk=000121611.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121611 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 3 4 10 13 13 15 17 15 16 17 8 13 15 17 18 31 11 19 20 12 21 22 14 23 24 25 26 27 28 29 30 32 33 34 1.4529 1.4529 1.7644 1.7683 1.6998 1.7152 1.2341 1.3678 1.506 1.4537 1.384 1.2967 1.3159 1.3966 1.4451 1.0121 1.5208 1.0948 1.0949 1.5274 1.0968 1.0969 1.5203 1.0963 1.0963 1.0947 1.0945 1.0946 1.0929 1.0942 1.0941 1.0932 1.0923 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 3 3 3 4 4 10 13 15 15 16 8 7 17 17 18 1 1 1 11 11 19 10 10 10 12 12 21 11 11 11 14 14 23 1 1 2 12 12 12 25 25 26 2 2 6 6 6 6 28 28 29 5 5 6 9 9 9 32 32 33 1 1 1 1 1 1 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 4 10 13 10 13 13 15 16 17 17 13 15 18 31 31 11 19 20 19 20 20 12 21 22 21 22 22 14 23 24 23 24 24 2 7 7 25 26 27 26 27 27 6 8 8 28 29 30 29 30 30 6 9 9 32 33 34 33 34 34 120.2031 108.7774 106.9338 107.8247 107.911 104.0384 85.951 121.9721 121.9849 116.043 110.5769 111.7764 122.4019 120.716 116.8225 111.3627 107.6142 107.7091 110.4879 110.4872 109.0775 111.2934 109.9516 109.7738 109.5287 109.5972 106.5816 111.5032 109.8592 109.875 109.2184 109.0582 107.2243 117.8985 125.179 116.9224 111.0084 110.2625 110.9979 108.0747 108.3115 108.0794 116.709 114.7733 128.5177 111.0516 109.2286 109.2341 107.9084 107.9069 111.5111 122.7844 121.4697 115.7435 109.7689 108.7231 108.6535 110.1366 109.5101 110.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 13 13 13 3 3 4 4 10 10 15 15 13 13 16 16 17 17 15 15 15 17 17 17 15 15 16 16 13 8 8 7 7 18 18 31 31 17 17 17 31 31 31 1 1 1 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 8 13 13 15 15 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 19 20 11 19 20 11 19 20 2 7 2 7 2 7 1 7 6 8 2 8 2 8 28 29 30 28 29 30 5 9 5 9 15 1 2 2 6 5 6 5 6 32 33 34 32 33 34 12 21 22 12 21 22 12 21 22 14 23 24 14 23 24 14 23 24 25 26 27 25 26 27 25 26 27 66.2853 -54.9466 -172.4217 -65.5858 173.1822 55.7071 179.9962 58.7643 -58.7108 -64.9479 115.0305 65.6734 -114.3482 -179.9701 0.0083 179.982 0.0018 179.9352 -0.0126 0.0636 -179.9971 -179.9316 0.0077 179.9563 61.0613 -61.1472 -0.0483 -118.9433 118.8482 179.9979 -0.5562 0.0024 179.4483 -0.0179 -179.97 0.0086 0.0199 -179.9204 -0.0055 -179.4593 177.0969 -2.3569 -46.5106 -167.0462 73.218 136.2808 15.7452 -103.9906 -179.1907 -57.646 59.2988 -59.6514 61.8933 178.8382 61.1511 -177.3042 -60.3593 -178.4213 60.3494 -57.3833 59.788 -61.4414 -179.174 -56.808 -178.0373 64.23 60.3416 -179.9198 -60.1821 -178.0568 -58.3182 61.4196 -61.1717 58.5669 178.3046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8948 LenP2D= 27211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.92D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00388 0.00475 0.00497 0.00790 0.00841 0.01062 0.01070 0.01225 0.01390 0.01454 0.01945 0.02075 0.02135 0.02459 0.03342 0.03700 0.03820 0.04381 0.04445 0.04923 0.04963 0.05597 0.05601 0.05980 0.07133 0.07367 0.07477 0.07573 0.07700 0.08011 0.08205 0.08616 0.09146 0.11460 0.11762 0.11962 0.12043 0.12188 0.15679 0.16000 0.16000 0.16000 0.16003 0.16009 0.16026 0.16053 0.16105 0.17240 0.17699 0.20450 0.21899 0.22009 0.22124 0.22176 0.24679 0.24994 0.25000 0.25039 0.25215 0.25446 0.25751 0.28023 0.29854 0.30154 0.30512 0.31626 0.32678 0.34025 0.34051 0.34094 0.34109 0.34131 0.34242 0.34262 0.34278 0.34292 0.34333 0.34347 0.34389 0.34461 0.34518 0.34584 0.35115 0.37001 0.39130 0.45274 0.46346 0.47591 0.51456 0.58594 0.64704 0.69305 0.88977 0.94653 1.48027 RFO step: Lambda=-8.04428784D-06. 1 2 3 0.00268935 0.00001212 0.00000000 0.00000492 0.00000164 0.00000164 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 A56 A57 A58 A59 A60 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 3.08547 3.08537 3.68808 3.63044 3.44261 3.49712 2.38643 2.58932 2.79830 2.79755 2.64299 2.48919 2.56316 2.57493 2.77493 1.96495 2.88553 2.08108 2.08102 2.93438 2.09212 2.09213 2.91838 2.09460 2.09459 2.08966 2.08823 2.08965 2.07917 2.08829 2.08822 2.08476 2.08239 2.08999 2.09231 1.90576 1.87771 1.90525 1.87825 1.77826 1.46192 2.07952 2.17507 2.02860 1.97351 1.97754 2.09311 2.06380 2.12619 1.88211 1.80518 1.80511 2.00263 2.00255 1.94232 1.92961 1.91775 1.91763 1.91107 1.91091 1.87608 1.94739 1.91250 1.91221 1.91384 1.91377 1.86218 2.13273 2.11997 2.03049 1.93877 1.93765 1.93884 1.88256 1.88101 1.88256 2.11683 1.98132 2.18504 1.86425 1.93079 1.93097 1.91116 1.91105 1.91491 2.07219 2.19575 2.01518 1.92724 1.89860 1.94729 1.90817 1.87948 1.90264 1.16162 -0.96644 -2.99364 -1.15614 2.99899 0.97179 -3.13906 1.01607 -1.01114 -1.13493 2.00792 1.14208 -1.99825 -3.13820 0.00465 -3.14049 -0.00010 -3.14106 0.00018 -0.00162 3.14036 3.14008 -0.00113 -3.14085 1.06362 -1.06216 0.00064 -2.07807 2.07934 3.13727 0.00681 -0.00422 -3.13468 0.00016 3.14040 -0.00001 -0.00023 3.14100 0.00950 3.13906 3.13815 -0.01548 -0.78863 -2.88268 1.30094 2.36639 0.27234 -1.82723 3.13908 -1.03272 1.02798 -1.14325 0.96814 3.02883 1.13836 -3.03343 -0.97274 3.13945 1.01647 -1.02105 1.02410 -1.09888 -3.13640 -1.02864 3.13156 1.09405 1.04733 -3.14108 -1.04628 -3.11365 -1.01888 1.07593 -1.07446 1.02032 3.11513 -0.00099 -0.00097 0.00003 -0.00047 -0.00013 0.00015 0.00047 0.00007 0.00008 -0.00016 0.00003 0.00086 0.00032 0.00043 -0.00017 0.00013 -0.00004 -0.00003 -0.00001 -0.00028 -0.00013 -0.00013 -0.00024 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00011 -0.00007 -0.00007 -0.00008 -0.00012 -0.00012 -0.00006 0.00000 0.00006 -0.00001 0.00006 -0.00004 0.00000 0.00001 -0.00031 0.00030 0.00000 -0.00020 0.00020 -0.00018 -0.00003 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00011 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00007 -0.00002 -0.00003 -0.00005 -0.00003 0.00004 0.00004 0.00004 0.00001 0.00022 -0.00023 0.00035 -0.00010 -0.00018 -0.00008 -0.00007 0.00008 0.00019 -0.00004 -0.00015 -0.00012 0.00003 -0.00018 0.00007 0.00015 0.00007 -0.00004 -0.00006 -0.00004 0.00005 0.00003 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00000 0.00002 0.00000 -0.00006 0.00002 0.00003 -0.00004 0.00004 0.00026 -0.00014 0.00023 -0.00017 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00019 0.00025 -0.00021 0.00023 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00097 -0.00099 -0.00461 0.00049 0.00073 -0.00001 0.00030 0.00017 0.00039 -0.00048 -0.00014 0.00010 0.00036 0.00038 -0.00020 0.00014 0.00038 0.00000 0.00000 -0.00058 -0.00013 -0.00017 -0.00025 -0.00013 -0.00011 -0.00012 -0.00013 -0.00012 -0.00004 -0.00011 -0.00012 -0.00010 -0.00013 -0.00014 -0.00039 0.00008 0.00021 0.00008 0.00035 -0.00032 0.00017 0.00013 -0.00019 0.00005 0.00014 0.00023 0.00024 -0.00029 0.00004 0.00108 0.00102 0.00105 -0.00089 -0.00083 -0.00089 -0.00024 -0.00013 -0.00014 0.00026 0.00037 -0.00011 0.00008 -0.00002 0.00013 -0.00010 -0.00013 0.00004 -0.00024 0.00055 -0.00032 -0.00007 -0.00006 -0.00008 0.00008 0.00008 0.00006 0.00021 -0.00022 0.00001 0.00105 -0.00033 -0.00040 -0.00013 -0.00026 0.00008 0.00011 -0.00029 0.00020 -0.00025 0.00006 -0.00049 0.00019 0.00030 0.00021 -0.00007 -0.00012 0.00006 0.00031 0.00027 0.00044 0.00004 -0.00001 0.00017 0.00034 -0.00007 0.00023 -0.00017 0.00031 -0.00009 -0.00005 0.00033 -0.00002 -0.00030 0.00102 0.00133 0.00032 0.00062 -0.00007 -0.00036 0.00002 0.00058 0.00028 0.00067 0.00639 -0.00032 0.00570 -0.00100 0.00005 0.00009 -0.00030 0.00021 -0.00007 -0.00269 0.00455 -0.00315 0.00410 -0.00092 -0.00104 -0.00103 -0.00044 -0.00056 -0.00055 0.00149 0.00157 0.00127 0.00296 0.00304 0.00274 -0.00005 0.00003 -0.00027 0.00179 0.00187 0.00176 0.00194 0.00203 0.00191 0.00170 0.00179 0.00167 0.00037 0.00038 0.00037 0.00033 0.00035 0.00033 0.00025 0.00026 0.00025 -0.00080 -0.00077 0.00331 -0.00246 -0.00151 -0.00028 0.00007 0.00010 -0.00023 0.00016 0.00024 0.00099 -0.00002 0.00044 -0.00015 0.00004 -0.00031 -0.00005 -0.00001 -0.00026 -0.00018 -0.00013 -0.00038 -0.00016 -0.00017 -0.00017 -0.00014 -0.00018 -0.00022 -0.00006 -0.00004 -0.00009 -0.00016 -0.00012 -0.00014 -0.00013 0.00014 -0.00021 -0.00002 0.00047 -0.00012 -0.00050 -0.00001 0.00051 -0.00002 -0.00088 0.00040 -0.00023 -0.00018 -0.00094 -0.00052 -0.00048 0.00069 0.00058 0.00031 -0.00013 0.00012 0.00011 0.00005 -0.00012 -0.00003 -0.00019 0.00004 -0.00009 0.00000 0.00005 0.00020 -0.00018 -0.00008 0.00027 -0.00004 -0.00020 -0.00005 0.00007 0.00014 0.00009 -0.00047 0.00074 -0.00027 0.00073 -0.00028 -0.00056 -0.00011 0.00012 0.00012 0.00031 -0.00023 -0.00006 -0.00017 0.00015 -0.00059 0.00019 0.00031 0.00012 -0.00035 -0.00042 -0.00038 0.00010 0.00003 0.00007 -0.00002 -0.00010 -0.00005 0.00012 0.00016 0.00003 0.00007 0.00000 0.00004 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3.62847 3.44183 3.49683 2.38680 2.58959 2.79846 2.79723 2.64309 2.49029 2.56350 2.57575 2.77458 1.96513 2.88561 2.08103 2.08101 2.93354 2.09181 2.09184 2.91774 2.09431 2.09431 2.08936 2.08795 2.08935 2.07890 2.08811 2.08806 2.08457 2.08210 2.08973 2.09178 1.90571 1.87806 1.90512 1.87859 1.77840 1.46197 2.07916 2.17487 2.02916 1.97363 1.97690 2.09375 2.06328 2.12606 1.88226 1.80568 1.80568 2.00244 2.00231 1.94176 1.92924 1.91774 1.91760 1.91138 1.91116 1.87594 1.94729 1.91252 1.91224 1.91374 1.91368 1.86243 2.13231 2.12044 2.03044 1.93866 1.93740 1.93871 1.88272 1.88124 1.88271 2.11657 1.98184 2.18477 1.86604 1.93018 1.93001 1.91092 1.91091 1.91511 2.07262 2.19524 2.01532 1.92682 1.89881 1.94622 1.90855 1.88009 1.90296 1.16120 -0.96698 -2.99397 -1.15573 2.99929 0.97230 -3.13904 1.01597 -1.01102 -1.13447 2.00801 1.14235 -1.99836 -3.13788 0.00460 -3.14075 0.00000 -3.14063 -0.00011 -0.00089 -3.14128 3.13951 -0.00088 3.14051 1.06135 -1.06362 0.00002 -2.07914 2.07907 -3.13957 0.00455 0.00086 -3.13821 -0.00020 3.14086 0.00011 0.00020 3.14066 0.00594 -3.13838 3.13316 -0.01116 -0.78841 -2.88281 1.30094 2.36808 0.27369 -1.82575 3.13914 -1.03252 1.02798 -1.14259 0.96894 3.02943 1.13776 -3.03390 -0.97341 3.14052 1.01772 -1.02013 1.02522 -1.09759 -3.13543 -1.02768 3.13270 1.09486 1.04707 -3.14139 -1.04665 -3.11401 -1.01929 1.07545 -1.07463 1.02009 3.11483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000990 0.000172 0.009874 0.002689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.715986e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 18 18 18 3 4 10 13 13 15 17 15 16 17 8 13 15 17 18 31 11 19 20 12 21 22 14 23 24 25 26 27 28 29 30 32 33 34 1.6328 1.6327 1.9516 1.9211 1.8218 1.8506 1.2628 1.3702 1.4808 1.4804 1.3986 1.3172 1.3564 1.3626 1.4684 1.0398 1.527 1.1013 1.1012 1.5528 1.1071 1.1071 1.5443 1.1084 1.1084 1.1058 1.105 1.1058 1.1002 1.1051 1.105 1.1032 1.102 1.106 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 4 4 10 13 15 15 16 8 7 17 17 18 1 1 1 11 11 19 10 10 10 12 12 21 11 11 11 14 14 23 1 1 2 12 12 12 25 25 26 2 2 6 6 6 6 28 28 29 5 5 6 9 9 9 32 32 33 1 1 1 1 1 1 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 4 10 13 10 13 13 15 16 17 17 13 15 18 31 31 11 19 20 19 20 20 12 21 22 21 22 22 14 23 24 23 24 24 2 7 7 25 26 27 26 27 27 6 8 8 28 29 30 29 30 30 6 9 9 32 33 34 33 34 34 119.8805 109.1918 107.585 109.1628 107.616 101.8866 83.7618 119.1479 124.6221 116.2301 113.0738 113.305 119.9266 118.2472 121.8219 107.8369 103.4294 103.4251 114.7422 114.7377 111.2869 110.5584 109.8789 109.8722 109.4965 109.4869 107.4915 111.5774 109.5783 109.5614 109.6549 109.6507 106.6952 122.1962 121.4653 116.3385 111.0836 111.0194 111.0873 107.863 107.7738 107.8626 121.2855 113.521 125.1935 106.8138 110.626 110.6364 109.5011 109.4953 109.7161 118.7278 125.8073 115.4614 110.4227 108.7817 111.5718 109.33 107.6864 109.0131 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 13 13 13 3 3 4 4 10 10 15 15 13 13 16 16 17 17 15 15 15 17 17 17 15 15 16 16 13 8 8 7 7 18 18 31 31 17 17 17 31 31 31 1 1 1 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 8 13 13 15 15 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 11 19 20 11 19 20 11 19 20 2 7 2 7 2 7 1 7 6 8 2 8 2 8 28 29 30 28 29 30 5 9 5 9 15 1 2 2 6 5 6 5 6 32 33 34 32 33 34 12 21 22 12 21 22 12 21 22 14 23 24 14 23 24 14 23 24 25 26 27 25 26 27 25 26 66.5559 -55.3728 -171.5229 -66.242 171.8294 55.6792 -179.8549 58.2164 -57.9338 -65.0268 115.0451 65.4366 -114.4914 -179.8054 0.2666 -179.937 -0.0056 -179.9696 0.0104 -0.0929 -180.0705 179.913 -0.0645 180.0424 60.9409 -60.8574 0.0369 -119.0646 119.1372 -180.2476 0.3903 -0.2418 -179.6039 0.0089 179.9316 -0.0004 -0.0132 179.9659 0.5445 -180.1453 179.8025 -0.8872 -45.1851 -165.1653 74.5382 135.5842 15.604 -104.6926 179.8561 -59.1703 58.8988 -65.5034 55.4702 173.5394 65.2235 -173.8029 -55.7338 179.8772 58.2393 -58.5017 58.6767 -62.9612 -179.7023 -58.9368 179.4253 62.6842 60.0074 -179.9709 -59.9472 -178.3991 -58.3773 61.6464 -61.5619 58.4598 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 276.25129999999984 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971316 0.000000 1.452878 3.367653 0.000000 1.452935 3.394071 2.519079 0.000000 7.656939 4.990369 8.101139 8.125271 0.000000 5.349085 2.630876 5.794644 5.819799 2.362031 0.000000 2.729544 2.562533 3.596761 3.607986 5.551276 3.568825 0.000000 3.919655 2.562201 4.644502 4.661725 4.197115 2.417506 1.383971 0.000000 6.506172 4.500003 7.124554 7.147745 2.296280 2.413991 3.960989 2.609203 0.000000 1.764425 4.390796 2.621905 2.606467 8.519891 6.374763 3.014685 4.398011 6.959423 0.000000 2.716820 5.644783 3.177006 3.151964 10.006376 7.814152 4.531421 5.913005 8.480173 1.520839 0.000000 4.097638 6.900464 4.569766 4.555830 10.904158 8.841233 5.353189 6.716274 9.159010 2.516545 1.527395 0.000000 1.768287 1.699751 2.595049 2.611153 5.920957 3.659882 1.296714 2.204163 4.753737 2.784545 4.166087 5.298099 0.000000 5.234644 8.157997 5.527330 5.490939 12.360038 10.243570 6.813429 8.188383 10.661999 3.869040 2.519257 1.520314 6.633921 0.000000 4.062731 1.715155 4.617012 4.640310 3.596148 1.367805 2.235681 1.315913 2.786578 5.009486 6.458958 7.473559 2.327919 8.877661 0.000000 5.914888 2.947144 6.180062 6.208230 2.800992 1.505985 4.713672 3.772457 3.771464 7.223593 8.557887 9.737544 4.439537 11.056008 2.514028 0.000000 6.519057 4.013345 7.023799 7.046751 1.234099 1.453726 4.324760 2.964321 1.396567 7.307601 8.802862 9.675774 4.762981 11.137193 2.467938 2.510719 0.000000 7.823483 5.943161 8.459426 8.484140 2.820174 3.775140 5.177732 3.904776 1.445104 8.100974 9.614589 10.146481 6.099548 11.664620 4.228546 4.999949 2.490309 0.000000 2.341130 4.552569 2.811261 3.510313 8.331105 6.290899 2.874056 4.199775 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3.379187 10.238233 8.097739 4.626873 6.023604 8.562576 1.526959 0.000000 4.254041 7.295138 4.812617 4.807308 11.086682 9.094732 5.495945 6.839471 9.199643 2.531419 1.552808 0.000000 1.921146 1.821751 2.872644 2.873165 6.077094 3.805436 1.317225 2.266104 4.873240 3.007372 4.363134 5.538261 0.000000 5.376746 8.571770 5.719082 5.714031 12.584917 10.540491 6.970996 8.335842 10.733727 3.907992 2.561251 1.544339 6.882937 0.000000 4.359017 1.850599 5.043968 5.044322 3.634335 1.370210 2.301490 1.356366 2.846550 5.272078 6.727763 7.744007 2.451697 9.178180 0.000000 6.301282 3.066055 6.715350 6.718308 2.750752 1.480794 4.739201 3.744781 3.734726 7.557725 8.932979 10.075446 4.571702 11.452101 2.459011 0.000000 6.837931 4.231116 7.493695 7.493685 1.262844 1.480402 4.379767 2.995057 1.362594 7.491396 9.002936 9.827729 4.916791 11.329892 2.524688 2.514382 0.000000 8.066048 6.164689 8.853149 8.846919 2.844914 3.777552 5.258280 3.983228 1.468431 8.151592 9.664604 10.138851 6.245423 11.683148 4.314133 4.965415 2.451405 0.000000 2.453571 4.817105 3.029586 3.784471 8.423113 6.424632 2.911025 4.225075 6.645722 1.101258 2.225303 2.885345 3.055571 4.310980 5.094866 7.428377 7.177529 7.701061 0.000000 2.453489 4.816665 3.784490 3.031256 8.417854 6.421034 2.903413 4.218178 6.637214 1.101229 2.225226 2.883027 3.052736 4.310666 5.090892 7.426324 7.172802 7.691346 1.818245 0.000000 2.968000 6.164807 2.949117 3.703565 10.582858 8.391868 5.061586 6.441349 9.011318 2.169546 1.107102 2.187326 4.641063 2.791877 7.033657 9.132241 9.369727 10.158814 2.548300 3.121597 0.000000 2.965252 6.162248 3.705026 2.941685 10.577939 8.387937 5.056751 6.436400 9.005046 2.169465 1.107109 2.187207 4.637607 2.793814 7.029605 9.128816 9.365477 10.151891 3.121433 2.549666 1.785541 0.000000 4.567683 7.415812 4.949857 5.428551 10.922767 9.024189 5.438946 6.719585 8.962718 2.759826 2.189360 1.108414 5.635853 2.182907 7.703283 10.074340 9.664522 9.827648 2.667339 3.213345 2.539694 3.101631 0.000000 4.566765 7.415446 5.432598 4.942492 10.921184 9.023300 5.437399 6.718003 8.960018 2.761669 2.189136 1.108407 5.635063 2.182848 7.702258 10.073581 9.663618 9.824387 3.219778 2.666541 3.101565 2.537449 1.778493 0.000000 5.491965 8.714652 5.951775 5.506432 12.898863 10.802519 7.298677 8.673892 11.123077 4.235176 2.824220 2.199185 7.098184 1.105798 9.439075 11.644567 11.655696 12.120254 4.865433 4.519842 3.154453 2.602858 3.109063 2.546965 0.000000 6.344357 9.469606 6.722317 6.716953 13.237252 11.283588 7.676399 8.999919 11.280638 4.722675 3.526617 2.197801 7.729622 1.105041 9.937233 12.273033 11.975341 12.130048 5.010194 5.009178 3.807743 3.809348 2.525246 2.525701 1.787052 0.000000 5.492053 8.714413 5.511733 5.947727 12.900050 10.802974 7.299626 8.674964 11.125255 4.233630 2.823796 2.199230 7.098369 1.105795 9.439606 11.644805 11.656303 12.123030 4.517035 4.863869 2.600286 3.156903 2.547634 3.109063 1.786647 1.787045 0.000000 7.374644 4.160365 7.787994 7.790534 2.167845 2.084671 5.638765 4.503497 3.824422 8.558941 9.964557 11.059813 5.602927 12.464079 3.338470 1.100247 2.468695 4.811517 8.386944 8.384486 10.182557 10.178929 11.022660 11.021825 12.674889 13.256724 12.675242 0.000000 6.161781 2.959617 6.306228 6.702677 3.502486 2.137014 4.903025 4.077234 4.384500 7.535569 8.848199 10.052519 4.564889 11.380904 2.781746 1.105074 3.246539 5.638323 7.346440 7.565495 8.913177 9.089330 10.013141 10.171717 11.608585 12.237512 11.468761 1.800972 0.000000 6.161235 2.960041 6.697847 6.308953 3.500871 2.137117 4.902375 4.076354 4.381451 7.536464 8.848087 10.052512 4.564697 11.380706 2.781322 1.105039 3.247090 5.634933 7.568365 7.346742 9.091909 8.909552 10.172463 10.012562 11.468320 12.237460 11.608338 1.800878 1.807272 0.000000 5.864399 4.209463 6.692636 6.690289 3.238921 2.526462 3.063147 1.792397 1.039806 6.031625 7.556198 8.163491 4.058464 9.699312 2.419711 3.996207 2.068567 2.201744 5.636419 5.629549 8.027717 8.023001 7.928053 7.926917 10.099910 10.240909 10.100812 4.346971 4.547182 4.547374 0.000000 8.754596 6.647567 9.609994 9.387212 2.674302 4.088910 5.997898 4.685115 2.122243 8.937396 10.451998 10.963494 6.903607 12.504150 4.829540 5.081079 2.675698 1.103205 8.575505 8.410156 10.985617 10.859541 10.720928 10.596038 12.878349 12.965115 12.981868 4.749048 5.885708 5.653748 2.987024 0.000000 8.069312 6.578474 8.952940 8.858866 3.893929 4.494821 5.231859 4.125152 2.100607 7.898191 9.375469 9.694955 6.361894 11.233282 4.758843 5.804184 3.336152 1.101952 7.441592 7.363660 9.942692 9.886275 9.358985 9.303356 11.691592 11.596711 11.736332 5.769852 6.474805 6.394944 2.391114 1.798933 0.000000 8.604384 6.657783 9.225198 9.518357 3.063020 4.226436 5.828156 4.567399 2.138620 8.694729 10.199140 10.659891 6.790376 12.198589 4.837858 5.308763 2.886525 1.105977 8.131608 8.341140 10.607798 10.766697 10.255616 10.423082 12.707393 12.632977 12.569898 5.063137 5.830922 6.127564 2.858658 1.783706 1.797658 0.000000 0.7108287 0.1324004 0.1153621 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8811 LenP2D= 26539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.35D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.20500930370 -1589.63546718544 1.569542118262 -1591.25713725037 -1.621670064927 -1589.26229978005 1.994837470317 -1591.89267134873 -2.630371568675 -1591.90165472732 -0.008983378597 -1591.92227480666 -0.020620079336 -1591.92422134976 -0.001946543105 -1591.92457345762 -0.000352107861 -1591.92470297974 -0.000129522113 -1591.92471948138 -0.000016501642 -1591.92473067358 -0.000011192203 -1591.92464473935 0.000085934237 -1591.92464392809 0.000000811257 -1591.92464517297 -0.000001244878 -1591.92464516691 0.000000006054 -1591.92464522521 -0.000000058300 -1591.92464522928 -0.000000004067 -1591.92464522942 -0.000000000141 -1591.92464522945 -0.000000000029 -1591.92464522948 -0.000000000036 -1591.92464523 21 1.588718096052e+03 -7.069949535478e+03 2.228891971660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346957725. IVT= 178674 IEndB= 178674 NGot= 2818572288 MDV= 2477618944 LenX= 2477618944 LenY= 2477566519 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73810846e-01 -1.03754180e+00 2.73185640e-02 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 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031227397 -0.119574376 -0.000917525 -0.001622845 0.078672019 0.000167466 -0.028372882 0.090394561 0.159245082 -0.030517488 0.090553231 -0.158559676 0.036883865 0.021083197 -0.001163062 0.026203664 -0.002356715 -0.000195392 -0.001757836 -0.031250978 -0.000129647 -0.000959871 -0.041080247 0.000687881 -0.000303804 0.023653729 -0.002739875 -0.022239111 -0.050478029 0.001198999 -0.000819951 0.007070665 -0.000284066 0.002080399 -0.000441673 -0.000176611 -0.009424470 -0.012721826 -0.000852896 -0.004250190 -0.001610640 0.000145032 0.044948455 0.014824667 -0.000312845 -0.009333308 -0.013562113 0.000031425 -0.029206125 -0.045673962 0.001858651 0.006938338 0.006180836 0.001447133 0.003464085 -0.002663387 0.003434336 0.003602780 -0.002228913 -0.003339822 -0.001722869 0.003546352 0.005742579 -0.001773150 0.003283954 -0.005679237 0.003011417 -0.004607182 0.005671267 0.003313270 -0.004921859 -0.005434448 -0.002811076 0.003675439 -0.005282073 -0.005155602 -0.004935368 0.000062589 -0.003113125 0.004012830 0.005000074 0.004475573 -0.009219797 -0.000056655 -0.004026841 0.005016088 0.004073209 -0.004024242 0.005038985 -0.004070588 -0.018637370 0.004528830 -0.001138224 0.007114548 -0.002342334 -0.002723553 -0.001870558 -0.005520760 -0.001266578 0.008678922 -0.006345221 0.005557048 0.159245082 0.032235404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1592.01881124434 -1592.01901096948 -0.000199725137 -1592.01897265052 0.000038318958 -1592.01901589545 -0.000043244928 -1592.01901763011 -0.000001734666 -1592.01903881598 -0.000021185871 -1592.01903643217 0.000002383812 -1592.01903922114 -0.000002788968 -1592.01903907642 0.000000144720 -1592.01903926399 -0.000000187568 -1592.01903928302 -0.000000019029 -1592.01903928320 -0.000000000182 -1592.01903928331 -0.000000000112 -1592.01903928330 0.000000000014 -1592.01903928330 -0.000000000003 -1592.01903928 15 1.586318938695e+03 -6.929668785425e+03 2.160791189834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346957725. IVT= 178674 IEndB= 178674 NGot= 2818572288 MDV= 2477618944 LenX= 2477618944 LenY= 2477566519 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22733 0.97844 1.00459 1.12752 0.65959 1.79555 1.79852 1.79663 0.21042 0.20913 0.20778 0.66980 0.71659 0.70897 0.53640 0.46594 0.25202 0.74114 1.22719 0.97967 1.00555 1.11283 0.85248 1.78987 1.79611 1.80708 0.21169 0.21013 0.20918 0.59451 0.68232 0.81270 0.29075 0.47978 0.84211 1.13289 0.85890 0.97948 1.02391 1.20288 1.15298 0.89520 0.49958 0.46268 0.32877 1.13289 0.85890 0.97948 1.02393 1.20310 1.15903 0.88893 0.49973 0.46593 0.32530 1.13252 0.85919 0.97272 0.85724 1.02939 1.27738 1.07556 0.23153 0.44193 0.40668 1.15919 0.83106 0.82228 0.71374 0.94105 0.97015 1.16819 0.02381 0.12069 0.41492 1.15999 0.83004 0.90569 0.78735 0.90511 1.06775 0.87356 0.03327 0.14172 0.27856 1.15988 0.83017 0.88874 0.79545 0.84979 1.05395 0.97451 0.09199 0.23134 0.33578 1.15913 0.83119 0.82465 0.70788 1.02492 0.93728 1.15968 0.19422 0.07306 0.47107 1.17446 0.81397 0.73648 0.75706 0.88850 0.74079 0.97427 0.09794 0.09985 0.28342 1.17426 0.81424 0.72255 0.63308 0.82360 0.89651 0.95061 0.01172 0.11415 0.17075 1.17432 0.81429 0.72521 0.61425 0.85993 0.86104 0.92560 0.05833 0.12461 0.18806 1.17465 0.81387 0.78559 0.60973 0.83366 0.82894 0.85194 0.05027 0.07724 0.27055 1.17425 0.81438 0.72514 0.68800 0.85700 0.92200 0.92333 0.12711 0.22436 0.22811 1.17453 0.81416 0.78300 0.42847 0.87159 0.83388 0.82290 -0.03586 0.08718 0.24030 1.17424 0.81436 0.73315 0.72726 0.97053 0.76347 0.96016 0.21186 0.07976 0.20016 1.17448 0.81439 0.78994 0.14325 0.85000 0.84657 0.79556 0.05038 0.08361 0.16184 1.17425 0.81445 0.73516 0.68926 0.90052 0.82335 0.96442 0.15649 0.11331 0.22357 0.50446 0.21544 0.50445 0.21527 0.50828 0.25901 0.50823 0.25887 0.51325 0.28334 0.51325 0.28322 0.51010 0.27237 0.51047 0.26689 0.51010 0.27241 0.49901 0.20414 0.50828 0.24380 0.50825 0.24369 0.46166 0.12848 0.50766 0.23541 0.51152 0.26715 0.50942 0.24544 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 33 34 S S O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.893721 0.354899 -0.537280 -0.537228 -0.284133 -0.165081 0.016954 -0.211598 -0.383074 -0.566740 -0.311481 -0.345627 -0.296427 -0.683677 -0.020150 -0.634938 0.289972 -0.594791 0.280102 0.280280 0.232708 0.232900 0.203407 0.203528 0.217535 0.222636 0.217491 0.296847 0.247925 0.248062 0.409861 0.256925 0.221334 0.245140 0.00000 3.11151217e-02 -1.59944922e+00 1.07393705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0791 -4.0654 0.0273 4.0663 -126.0651 -120.9343 -129.5488 17.1231 -0.2275 0.0429 -0.5490 4.5818 -4.0327 17.1231 -0.2275 0.0429 -122.7960 -110.9648 0.9489 104.6294 -92.7331 -0.8663 42.4725 -41.6997 -0.3966 -0.2308 -10414.4644 -1772.7264 -315.2920 128.2340 -18.0851 17.5606 5.1141 -5.1310 2.3683 -1797.2062 -1730.9041 -383.4593 0.9584 -1.7512 39.4165 0 -1592.0190393 5.216E-9 2.811E-4 -0.4081901,3.4064329,-2.9982429,12.7305848,-0.1691079,0.0319055 C01 [X(C9H16N4O3S2)] 0.0311151 -1.5994492 0.0107394 @ 0.000221631 0.000804932 0.000027635 -0.000145685 0.000064261 0.000011400 0.000132748 -0.000426612 -0.000887442 0.000126686 -0.000407480 0.000875915 0.000483770 0.000008047 0.000435860 0.000124657 -0.000064910 0.000197364 0.000269865 -0.000724665 0.000005951 0.000096743 -0.000482823 0.000060717 0.000272941 -0.000556010 0.000285292 -0.000082245 -0.000032260 0.000003512 -0.000257906 -0.000064876 0.000006109 0.000063454 0.000052974 -0.000007561 -0.000668038 0.000945459 -0.000030617 0.000011589 0.000036134 -0.000004954 -0.000090486 0.000220358 0.000003773 0.000194990 0.000028906 0.000083479 -0.000576893 0.000485153 -0.001073422 -0.000023975 -0.000255413 -0.000008741 0.000015312 -0.000016878 -0.000046786 0.000011462 -0.000030902 0.000033434 0.000060090 -0.000048070 -0.000114412 0.000043941 -0.000040483 0.000115424 -0.000056414 0.000086161 -0.000074719 -0.000044542 0.000075075 0.000084609 0.000067283 -0.000062375 0.000089460 0.000091824 0.000083952 -0.000003914 0.000069866 -0.000070745 -0.000085478 -0.000087649 0.000214842 -0.000012040 0.000003325 -0.000078929 -0.000029367 -0.000000928 -0.000119452 0.000013951 -0.000132401 0.000066688 0.000037448 -0.000098315 0.000093982 0.000022912 0.000050385 0.000109401 0.000029822 -0.000147081 0.000106555 -0.000044615 276.25129999999984 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000121611 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H16N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.25129999999984 0 1 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9216.inp" -scrdir="/scratch/" chk=000121611-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121611 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001074 0.000281 0.157277 0.028852 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.215561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.5396123549 228 520 228 77 77 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 34 34 34 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 0 0 276.25129999999984 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277066 0.000000 1.632760 3.772532 0.000000 1.632707 3.777324 2.826274 0.000000 7.991757 5.171163 8.582936 8.582020 0.000000 5.692973 2.817055 6.284521 6.285616 2.362949 0.000000 2.840373 2.680146 3.845508 3.842015 5.624214 3.614852 0.000000 4.096851 2.695909 4.960325 4.957541 4.249251 2.420633 1.398608 0.000000 6.742001 4.696872 7.511007 7.506206 2.337717 2.404713 4.006370 2.649250 0.000000 1.951646 4.770887 2.927435 2.926874 8.733314 6.637098 3.111686 4.504564 7.035909 0.000000 2.822442 6.015851 3.383150 3.379187 10.238233 8.097739 4.626874 6.023604 8.562576 1.526959 0.000000 4.254041 7.295138 4.812617 4.807308 11.086683 9.094733 5.495945 6.839471 9.199643 2.531419 1.552809 0.000000 1.921146 1.821751 2.872643 2.873165 6.077095 3.805436 1.317225 2.266104 4.873239 3.007372 4.363134 5.538261 0.000000 5.376747 8.571770 5.719083 5.714031 12.584918 10.540491 6.970997 8.335842 10.733727 3.907993 2.561251 1.544339 6.882938 0.000000 4.359017 1.850600 5.043967 5.044322 3.634335 1.370210 2.301489 1.356366 2.846549 5.272078 6.727763 7.744007 2.451697 9.178180 0.000000 6.301281 3.066055 6.715349 6.718308 2.750753 1.480794 4.739201 3.744781 3.734726 7.557724 8.932979 10.075446 4.571701 11.452101 2.459012 0.000000 6.837931 4.231116 7.493694 7.493685 1.262845 1.480402 4.379766 2.995057 1.362594 7.491396 9.002936 9.827729 4.916791 11.329893 2.524688 2.514383 0.000000 8.066048 6.164690 8.853149 8.846919 2.844914 3.777552 5.258280 3.983228 1.468431 8.151592 9.664604 10.138851 6.245423 11.683149 4.314132 4.965415 2.451405 0.000000 2.453572 4.817106 3.029586 3.784470 8.423114 6.424632 2.911026 4.225075 6.645722 1.101257 2.225302 2.885345 3.055571 4.310980 5.094867 7.428377 7.177529 7.701061 0.000000 2.453489 4.816665 3.784489 3.031255 8.417854 6.421034 2.903413 4.218178 6.637213 1.101229 2.225226 2.883028 3.052736 4.310667 5.090892 7.426323 7.172802 7.691346 1.818245 0.000000 2.968000 6.164807 2.949117 3.703564 10.582858 8.391868 5.061587 6.441348 9.011317 2.169546 1.107102 2.187327 4.641063 2.791878 7.033657 9.132241 9.369727 10.158814 2.548300 3.121597 0.000000 2.965252 6.162247 3.705026 2.941684 10.577939 8.387936 5.056751 6.436400 9.005046 2.169465 1.107109 2.187207 4.637607 2.793815 7.029605 9.128816 9.365476 10.151891 3.121432 2.549665 1.785542 0.000000 4.567683 7.415812 4.949857 5.428551 10.922767 9.024189 5.438946 6.719584 8.962717 2.759827 2.189360 1.108415 5.635852 2.182908 7.703283 10.074340 9.664521 9.827647 2.667338 3.213345 2.539695 3.101632 0.000000 4.566766 7.415446 5.432598 4.942491 10.921184 9.023300 5.437399 6.718003 8.960018 2.761669 2.189136 1.108407 5.635063 2.182849 7.702258 10.073581 9.663618 9.824386 3.219778 2.666541 3.101566 2.537449 1.778493 0.000000 5.491965 8.714651 5.951775 5.506432 12.898863 10.802519 7.298677 8.673891 11.123076 4.235176 2.824220 2.199184 7.098184 1.105798 9.439075 11.644567 11.655696 12.120254 4.865432 4.519841 3.154453 2.602858 3.109064 2.546965 0.000000 6.344357 9.469605 6.722316 6.716953 13.237252 11.283588 7.676399 8.999918 11.280638 4.722675 3.526616 2.197801 7.729622 1.105041 9.937232 12.273033 11.975341 12.130048 5.010194 5.009178 3.807744 3.809349 2.525246 2.525701 1.787052 0.000000 5.492053 8.714413 5.511733 5.947727 12.900051 10.802975 7.299627 8.674965 11.125256 4.233631 2.823796 2.199230 7.098370 1.105796 9.439607 11.644805 11.656304 12.123030 4.517035 4.863870 2.600287 3.156904 2.547635 3.109064 1.786647 1.787045 0.000000 7.374644 4.160366 7.787994 7.790534 2.167845 2.084671 5.638765 4.503498 3.824422 8.558941 9.964557 11.059813 5.602927 12.464080 3.338471 1.100248 2.468695 4.811517 8.386945 8.384486 10.182557 10.178929 11.022661 11.021825 12.674889 13.256724 12.675242 0.000000 6.161782 2.959618 6.306228 6.702677 3.502486 2.137014 4.903025 4.077235 4.384501 7.535569 8.848199 10.052520 4.564890 11.380905 2.781747 1.105074 3.246539 5.638324 7.346441 7.565495 8.913177 9.089330 10.013142 10.171718 11.608585 12.237513 11.468761 1.800972 0.000000 6.161236 2.960042 6.697848 6.308954 3.500871 2.137117 4.902375 4.076355 4.381452 7.536464 8.848088 10.052513 4.564697 11.380707 2.781323 1.105039 3.247090 5.634934 7.568366 7.346743 9.091909 8.909552 10.172463 10.012562 11.468321 12.237460 11.608339 1.800878 1.807273 0.000000 5.864399 4.209463 6.692636 6.690288 3.238921 2.526462 3.063147 1.792397 1.039805 6.031624 7.556199 8.163491 4.058464 9.699312 2.419710 3.996208 2.068566 2.201744 5.636420 5.629549 8.027717 8.023000 7.928053 7.926917 10.099910 10.240909 10.100812 4.346972 4.547183 4.547375 0.000000 8.754596 6.647568 9.609993 9.387212 2.674301 4.088910 5.997898 4.685116 2.122244 8.937396 10.451998 10.963495 6.903607 12.504150 4.829540 5.081079 2.675698 1.103206 8.575506 8.410157 10.985617 10.859541 10.720928 10.596038 12.878349 12.965115 12.981869 4.749048 5.885709 5.653748 2.987024 0.000000 8.069312 6.578474 8.952940 8.858865 3.893929 4.494821 5.231859 4.125152 2.100607 7.898190 9.375469 9.694955 6.361894 11.233282 4.758842 5.804184 3.336152 1.101952 7.441592 7.363660 9.942692 9.886274 9.358984 9.303355 11.691592 11.596710 11.736332 5.769852 6.474806 6.394944 2.391114 1.798934 0.000000 8.604384 6.657784 9.225198 9.518357 3.063020 4.226436 5.828156 4.567399 2.138620 8.694729 10.199140 10.659891 6.790376 12.198589 4.837858 5.308763 2.886525 1.105977 8.131608 8.341140 10.607797 10.766697 10.255616 10.423082 12.707393 12.632977 12.569898 5.063137 5.830923 6.127565 2.858657 1.783707 1.797658 0.000000 C9H16N4O3S2 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 0 0 276.25129999999984 AuxInfo=1/0/N:14,18,16,12,11,10,17,15,13,9,8,7,6,5,3,4,2,1/E:(15,16)/CRV:7.3,8.3,9.3,11.2,12.2,14.1,15.1,16.1/rA:34SSO1O1O1NN2N2NCCCC3CC3CC3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;;s1;s10;s11;s1s2s7;s12;s2s6s8;s6;s5s6s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7108286 0.1324004 0.1153621 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= 11026 NPrTT= 54380 LenC2= 8811 LenP2D= 26539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.35D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.25833769102 -1588.45850064433 2.799837046692 -1590.53302682344 -2.074526179115 -1591.61092106528 -1.077894241835 -1591.78932433205 -0.178403266774 -1591.98276778028 -0.193443448224 -1592.01097445334 -0.028206673060 -1592.01702489840 -0.006050445065 -1592.01887281370 -0.001847915298 -1592.01899257566 -0.000119761963 -1592.01900972453 -0.000017148869 -1592.01901631112 -0.000006586589 -1592.01903852969 -0.000022218573 -1592.01903523465 0.000003295047 -1592.01903900266 -0.000003768017 -1592.01903880330 0.000000199359 -1592.01903907903 -0.000000275727 -1592.01903909257 -0.000000013543 -1592.01903909406 -0.000000001483 -1592.01903909411 -0.000000000055 -1592.01903909408 0.000000000034 -1592.01903909415 -0.000000000070 -1592.01903909 22 1.586318936375e+03 -6.929668780336e+03 2.160791192512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346958101. IVT= 179050 IEndB= 179050 NGot= 2818572288 MDV= 2477618568 LenX= 2477618568 LenY= 2477566143 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789298. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.57D+02 1.41D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 4.12D+02 5.36D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.36D+00 2.03D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.47D-03 7.29D-03. 77 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 9.39D-07 8.53D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.94D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.03D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.445 -3.236 181.313 -0.339 0.481 115.214 477.636 -13.491 399.899 -0.298 0.699 261.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.600S 2017-08-28T00:33:08.000+02:00 -88.30201 -88.17000 -18.76924 -18.76922 -18.75504 -14.09035 -14.08292 -14.06831 -14.03550 -10.04882 -10.04366 -10.00872 -9.96354 -9.95348 -9.93783 -9.92197 -9.91505 -9.89509 -7.89387 -7.77043 -5.91334 -5.91268 -5.91051 -5.79217 -5.78858 -5.78133 -0.99981 -0.98315 -0.97190 -0.91107 -0.88010 -0.85964 -0.79691 -0.77056 -0.75789 -0.70467 -0.68711 -0.65882 -0.64869 -0.60296 -0.59348 -0.56585 -0.54229 -0.54074 -0.50664 -0.47674 -0.45950 -0.45629 -0.45200 -0.43251 -0.42577 -0.42065 -0.41188 -0.40949 -0.40487 -0.40133 -0.39484 -0.38711 -0.36961 -0.36430 -0.36235 -0.35951 -0.33667 -0.32356 -0.32209 -0.31324 -0.30738 -0.30168 -0.29586 -0.26544 -0.25402 -0.24682 -0.24357 -0.24142 -0.23895 -0.23121 -0.23097 -0.10530 -0.09519 -0.06923 -0.05798 -0.05336 -0.03575 -0.00491 0.02592 0.02631 0.05312 0.07284 0.07785 0.08747 0.08929 0.09768 0.10324 0.10741 0.11586 0.13067 0.13854 0.14610 0.14955 0.15523 0.16306 0.16560 0.16764 0.17210 0.17749 0.17994 0.18607 0.19331 0.19675 0.21866 0.22128 0.22525 0.23339 0.23870 0.24593 0.25716 0.25733 0.26494 0.26912 0.27794 0.28203 0.28839 0.29946 0.30759 0.31890 0.32649 0.32969 0.33136 0.35550 0.35599 0.36401 0.37161 0.39480 0.40176 0.40467 0.41108 0.42780 0.43359 0.45114 0.46833 0.47760 0.48416 0.48808 0.51528 0.51700 0.53003 0.54954 0.56264 0.56481 0.57519 0.59584 0.61909 0.62288 0.62353 0.63525 0.65976 0.69128 0.69928 0.71171 0.73504 0.75497 0.76641 0.77170 0.77832 0.79289 0.80903 0.84357 0.85042 0.86329 0.86875 0.87610 0.90145 0.93384 0.93929 0.94944 0.96731 0.98213 0.99194 1.01725 1.03880 1.04632 1.06113 1.06590 1.07884 1.09000 1.09129 1.10790 1.11406 1.14264 1.16556 1.16613 1.17769 1.22833 1.28070 1.30889 1.32855 1.37462 1.39050 1.41748 1.45964 1.53625 1.66560 5.04511 5.06022 5.08760 5.09151 5.13256 5.23678 7.34875 7.45817 22.35121 22.37748 22.40917 22.47695 22.52147 22.53957 22.56512 22.62206 22.64421 31.39703 31.45598 31.48048 31.52611 41.39841 41.42679 41.53639 191.60034 191.71734 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 33 34 S S O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.893724 0.354900 -0.537281 -0.537230 -0.284134 -0.165080 0.016953 -0.211598 -0.383074 -0.566743 -0.311483 -0.345628 -0.296427 -0.683676 -0.020152 -0.634938 0.289972 -0.594789 0.280103 0.280280 0.232709 0.232900 0.203407 0.203528 0.217534 0.222636 0.217491 0.296847 0.247925 0.248063 0.409862 0.256925 0.221334 0.245140 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 S S O O O N N N N C C C C C C C C C 0.893724 0.354900 -0.537281 -0.537230 -0.284134 -0.165080 0.016953 -0.211598 0.026788 -0.006360 0.154126 0.061307 -0.296427 -0.026014 -0.020152 0.157897 0.289972 0.128608 0.00000 -2.87817293e-02 1.59952620e+00 3.37860219e-03 3.00445006e+02 -3.23621773e+00 1.81312689e+02 -3.38792975e-01 4.80550270e-01 1.15213837e+02 -47.7316 -17.2331 -3.6828 -0.0009 -0.0008 0.0009 4.7504 10.8369 22.6855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.7168 -14.7873 22.1509 35.0032 44.6388 65.1866 74.3290 93.7158 99.1048 109.0373 137.8068 140.1135 152.8998 180.3199 203.0918 215.5846 220.6915 223.4915 243.7170 262.6689 280.9610 306.7395 346.5398 372.1177 381.1160 398.3501 415.6081 468.1245 523.3354 532.9069 575.3699 578.0799 606.3993 646.2406 701.9198 726.8707 748.0183 786.5077 803.4079 842.8424 850.3281 890.7243 894.2805 898.8800 941.1437 1018.2271 1025.4652 1034.4646 1065.2033 1071.4645 1079.6501 1101.4188 1123.2990 1127.4138 1158.9158 1180.3417 1199.6752 1221.2584 1227.7107 1250.2205 1273.2951 1295.8028 1306.3611 1344.6414 1382.8061 1395.6610 1404.9972 1405.4157 1434.8422 1460.9694 1471.2165 1474.0483 1478.8466 1479.3123 1489.1048 1491.0295 1493.7131 1517.3388 1569.0051 1677.7732 2975.5497 2980.1093 2985.1751 2988.8457 2995.4033 3021.7112 3054.8142 3059.3264 3073.9309 3074.1485 3079.5928 3080.1935 3113.9142 3121.6987 3147.7214 3208.1270 1.0207 5.9672 3.0659 4.7311 9.0788 6.8227 1.8141 6.9683 5.6151 2.2508 6.6639 4.7310 4.4942 3.9310 1.1129 4.7687 2.7403 5.1330 1.2684 6.6082 5.0833 6.4326 6.0883 9.5049 3.7503 4.4479 8.5275 9.2314 6.5811 12.7164 6.2809 11.1260 10.1497 10.7186 10.1763 5.1110 1.0707 1.2081 17.6141 1.1628 3.4099 1.9647 1.9009 10.5684 2.1454 5.6368 3.7725 10.4538 2.6905 1.2500 2.2445 2.2338 1.2960 1.2818 2.0037 5.1997 1.5402 3.2142 1.2123 3.2831 1.2080 1.0615 1.3033 1.4311 10.6504 1.2068 1.1632 1.2610 1.1632 1.0443 1.0629 1.0625 1.0419 1.0667 1.0510 1.0875 1.0426 4.7624 1.4349 8.1851 1.0581 1.0368 1.0343 1.0364 1.0589 1.1014 1.0558 1.1042 1.0998 1.1022 1.1014 1.0996 1.1021 1.0985 1.1108 1.0858 0.0014 0.0008 0.0009 0.0034 0.0107 0.0171 0.0059 0.0361 0.0325 0.0158 0.0746 0.0547 0.0619 0.0753 0.0270 0.1306 0.0786 0.1511 0.0444 0.2686 0.2364 0.3566 0.4308 0.7755 0.3209 0.4158 0.8678 1.1919 1.0620 2.1277 1.2251 2.1906 2.1990 2.6374 2.9540 1.5910 0.3530 0.4403 6.6986 0.4867 1.4527 0.9184 0.8957 5.0311 1.1196 3.4433 2.3373 6.5911 1.7987 0.8455 1.5415 1.5966 0.9635 0.9599 1.5856 4.2682 1.3061 2.8245 1.0766 3.0235 1.1539 1.0502 1.3104 1.5245 11.9988 1.3850 1.3529 1.4675 1.4109 1.3132 1.3555 1.3602 1.3425 1.3753 1.3730 1.4244 1.3706 6.4601 2.0812 13.5750 5.5198 5.4249 5.4306 5.4551 5.5979 5.9252 5.8052 6.0888 6.1226 6.1368 6.1541 6.1465 6.2964 6.3073 6.4844 6.5841 0.0443 3.4068 0.5670 0.4833 0.4115 1.3944 0.2661 7.7555 3.0864 0.1856 0.4928 5.7978 26.0221 0.0389 0.5758 6.5321 0.0679 6.8697 0.0207 1.2716 1.6708 22.1205 45.7735 4.5296 14.5321 25.4679 18.2945 131.1892 24.6273 2.9777 0.2778 0.0335 14.4815 5.4562 12.9347 3.9343 9.5342 0.5731 93.4662 100.9355 53.4670 22.9968 8.5098 16.6414 57.1054 16.0213 3.1965 1.6088 5.8187 8.3129 162.6865 38.9321 6.7383 1.2666 40.6049 103.5019 1.1808 173.8155 4.1224 118.5983 0.3473 0.8903 13.0845 16.0169 16.7033 5.4965 2.7930 57.1936 6.9682 18.1755 18.8081 4.3564 13.7733 0.2773 11.9540 19.8208 22.9519 528.4355 484.8697 322.7370 23.9762 36.2784 28.6480 56.9949 18.6721 7.9803 9.2901 4.6950 5.4442 36.8185 62.5615 39.9791 16.3863 2.4824 1.9440 440.2945 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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