Gaussian 09 GINC-KIMIK2021 CBGUSER 000052182 EM64L-G09RevD.01 18-May-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 228.1835999999999 0 1 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2051.inp" -scrdir="/scratch/" chk=000052182.chk nprocshared=4 mem=7GB #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 000052182 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 32 16 16 16 14 14 12 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 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 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 2 2 0 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 (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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 15 15 15 16 16 16 9 15 10 11 14 10 14 26 11 14 27 8 9 10 11 12 13 17 18 19 20 21 22 23 24 25 16 28 29 30 31 32 1.8058 1.8088 1.2307 1.2309 1.2321 1.3869 1.3898 1.0163 1.387 1.3896 1.0162 1.5392 1.5356 1.5254 1.5254 1.524 1.524 1.0987 1.0929 1.0921 1.0926 1.0978 1.0929 1.0927 1.098 1.0921 1.517 1.0945 1.0945 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 13 1 1 1 7 7 18 2 2 5 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 4 4 5 1 1 1 16 16 28 15 15 15 30 30 31 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 26 26 14 27 27 9 10 11 10 11 11 12 13 17 13 17 17 7 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 16 28 29 28 29 29 30 31 32 31 32 32 98.6509 126.9188 116.5358 116.3292 126.9208 116.5328 116.3288 109.294 107.0222 107.0224 109.5228 109.5256 114.3105 110.2743 110.2795 110.0493 110.9161 107.6458 107.6019 109.9001 106.6562 105.6799 112.8656 112.9188 108.3899 122.2982 122.8831 114.7193 122.3071 122.8794 114.7146 113.9584 108.9834 113.2058 105.6612 109.2773 105.1047 113.9606 108.6747 113.7474 105.2729 109.4126 105.0358 122.4115 122.4237 115.1182 110.5608 109.3387 109.3343 109.534 109.543 108.4963 111.5524 111.5557 109.8969 108.5503 107.5577 107.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 15 9 9 9 14 14 26 26 10 10 26 26 14 14 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 1 1 1 28 28 28 29 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 7 18 19 16 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 13 17 12 13 17 12 13 17 1 18 19 1 18 19 1 18 19 2 5 2 5 2 5 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 -179.9977 -57.338 57.8765 -179.996 -59.3248 59.3245 169.2828 -14.248 -5.1463 171.3229 -179.7551 -2.182 -5.3161 172.2571 -169.2343 14.2869 5.1763 -171.3025 179.733 2.1602 5.3125 -172.2603 -62.902 59.9333 178.4903 178.5779 -58.5868 59.9701 55.6215 178.4568 -62.9862 -176.5912 64.4956 -58.8737 -59.6416 -178.5547 58.076 66.4574 -52.4558 -175.8251 87.4164 -89.0296 -30.9549 152.599 -154.2732 29.2807 -87.4435 89.0127 30.9294 -152.6144 154.2462 -29.2976 60.509 178.2355 -65.1933 -61.9528 55.7736 172.3448 -179.4233 -61.6968 54.8744 -65.1941 177.7744 61.1672 57.2647 -59.7668 -176.374 174.7619 57.7304 -58.8768 -60.7968 60.7907 -179.9986 178.6484 -59.764 59.4467 59.7582 -178.6543 -59.4435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 8101 LenP2D= 26329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.09D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00294 0.00385 0.00456 0.00492 0.00554 0.00673 0.01196 0.01488 0.01824 0.01859 0.01869 0.02947 0.03478 0.03843 0.04340 0.04423 0.04821 0.05105 0.05215 0.05342 0.05389 0.05547 0.05570 0.05602 0.05753 0.05769 0.05811 0.06223 0.07472 0.08551 0.10932 0.11711 0.13584 0.13899 0.14602 0.15160 0.15798 0.15853 0.15945 0.15974 0.15986 0.16011 0.16021 0.16043 0.16175 0.16345 0.16979 0.18842 0.20737 0.21355 0.21837 0.22532 0.23098 0.23585 0.24327 0.24987 0.25076 0.26215 0.28188 0.29152 0.29208 0.29980 0.30566 0.30736 0.32545 0.33641 0.33896 0.33924 0.34107 0.34194 0.34217 0.34238 0.34439 0.34450 0.34498 0.34522 0.34710 0.34994 0.35190 0.36412 0.43853 0.44944 0.44954 0.45419 0.47298 0.48020 0.88667 0.89735 0.90789 RFO step: Lambda=-9.86014490D-07. 1 2 3 0.00292717 0.00000397 0.00000000 0.00000181 0.00000055 0.00000055 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 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.59220 3.59990 2.37449 2.37850 2.37229 2.66370 2.65523 1.93749 2.66154 2.65911 1.93754 3.05684 2.91468 2.91425 2.90878 2.92483 2.92600 2.09853 2.07924 2.07566 2.08747 2.08859 2.08269 2.08765 2.08876 2.08286 2.90043 2.08583 2.08203 2.08718 2.08781 2.08964 1.75244 2.21763 2.04000 2.01916 2.21590 2.04218 2.01628 1.96472 1.85007 1.86830 1.90682 1.91191 1.96210 1.96825 1.95774 1.84526 1.91808 1.88331 1.88658 1.94661 1.87577 1.85833 1.92750 1.92545 1.92859 2.09443 2.15823 2.02765 2.09049 2.16224 2.02667 1.94704 1.89635 1.97425 1.87697 1.88099 1.88492 1.94111 1.90032 1.97149 1.87382 1.88552 1.88844 2.14708 2.14371 1.99201 1.89847 1.87526 1.87351 1.94243 1.95856 1.91238 1.94094 1.94655 1.91723 1.88888 1.88416 1.88403 -1.92662 0.18839 2.25525 3.06712 -1.11142 0.94413 2.95987 -0.26008 -0.05447 3.00877 -3.11227 0.00023 -0.09662 3.01588 -2.93736 0.29396 0.05468 -2.99719 3.09427 -0.01830 0.10032 -3.01225 -1.20237 0.97451 3.02683 2.99716 -1.10915 0.94317 0.89940 3.07628 -1.15459 -3.11807 1.08049 -1.05663 -1.06773 3.13083 0.99371 1.08863 -0.99599 -3.13311 1.51971 -1.54036 -0.60156 2.62156 -2.72794 0.49518 -1.53338 1.51438 0.60172 -2.63370 2.72520 -0.51022 1.07806 -3.13890 -1.04604 -1.12033 0.94590 3.03876 3.10951 -1.10745 0.98542 -1.25903 2.96285 0.86458 0.94532 -1.11599 3.06892 2.99663 0.93532 -1.16295 -1.07514 1.03515 3.12330 -3.13785 -1.02756 1.06059 0.99512 3.10541 -1.08962 0.00018 0.00000 0.00009 0.00005 0.00009 0.00012 0.00003 0.00002 0.00003 0.00006 0.00001 -0.00008 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00022 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00011 -0.00010 0.00015 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00012 -0.00001 -0.00009 0.00006 -0.00012 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00003 0.00001 -0.00016 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00004 0.00004 -0.00003 -0.00005 0.00006 -0.00005 0.00006 0.00002 -0.00001 0.00002 0.00000 0.00007 -0.00004 0.00006 -0.00005 -0.00008 -0.00005 -0.00006 0.00001 0.00003 0.00002 0.00004 0.00006 0.00005 0.00009 -0.00002 -0.00003 0.00009 -0.00001 -0.00002 0.00012 0.00002 0.00001 0.00000 0.00008 0.00002 0.00010 -0.00010 -0.00002 0.00001 0.00004 0.00002 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00030 0.00032 -0.00004 -0.00003 0.00004 0.00005 -0.00002 0.00001 0.00012 0.00002 0.00001 -0.00004 -0.00007 0.00030 -0.00008 0.00012 0.00010 0.00001 0.00002 0.00009 -0.00002 -0.00003 0.00003 0.00004 -0.00006 0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00038 0.00005 0.00000 -0.00001 0.00003 0.00006 -0.00010 0.00002 0.00011 -0.00027 -0.00032 0.00039 0.00006 0.00005 0.00019 -0.00002 0.00001 -0.00018 -0.00007 0.00038 0.00029 -0.00039 0.00022 -0.00039 -0.00013 -0.00012 -0.00003 0.00006 -0.00003 -0.00002 0.00014 0.00003 -0.00001 -0.00011 0.00007 -0.00008 0.00012 -0.00006 0.00000 -0.00004 0.00015 -0.00008 0.00004 0.00003 0.00000 0.00001 -0.00043 -0.00010 0.00011 0.00023 0.00011 0.00006 -0.00003 -0.00004 -0.00005 0.00002 0.00011 0.00000 -0.00180 -0.00110 -0.00131 0.00017 0.00015 0.00023 0.00118 -0.00014 0.00086 -0.00046 -0.00086 0.00077 -0.00054 0.00108 0.00111 -0.00011 0.00105 -0.00018 0.00102 -0.00060 0.00107 -0.00055 -0.00050 -0.00030 -0.00030 -0.00020 0.00000 0.00001 -0.00018 0.00002 0.00002 0.00192 0.00115 0.00143 0.00186 0.00110 0.00137 0.00198 0.00121 0.00149 -0.00178 -0.00040 -0.00170 -0.00032 -0.00201 -0.00063 -0.00054 0.00074 -0.00045 0.00084 -0.00053 0.00075 -0.00043 -0.00034 -0.00027 -0.00073 -0.00063 -0.00056 -0.00054 -0.00045 -0.00038 0.00084 0.00069 0.00067 0.00106 0.00091 0.00088 0.00080 0.00065 0.00063 -0.00102 -0.00104 -0.00110 -0.00076 -0.00079 -0.00084 -0.00109 -0.00112 -0.00117 0.00087 -0.00024 0.00015 0.00011 0.00010 0.00023 0.00007 0.00003 0.00001 0.00013 0.00001 -0.00004 -0.00020 -0.00031 0.00009 -0.00015 -0.00008 0.00006 0.00005 0.00004 0.00010 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00001 0.00002 0.00004 0.00008 0.00004 0.00001 -0.00042 -0.00019 0.00018 -0.00012 0.00002 0.00011 -0.00006 0.00006 -0.00001 -0.00026 0.00021 0.00015 -0.00017 0.00005 -0.00003 -0.00027 0.00015 0.00006 0.00002 -0.00059 -0.00008 -0.00005 0.00011 0.00003 0.00058 -0.00005 0.00011 -0.00011 0.00008 -0.00005 -0.00002 -0.00029 0.00011 -0.00016 0.00017 -0.00006 0.00028 -0.00022 0.00008 -0.00007 0.00018 -0.00030 0.00036 0.00002 0.00003 -0.00004 0.00035 0.00012 0.00022 -0.00025 -0.00042 0.00002 0.00006 0.00014 -0.00033 -0.00003 0.00009 0.00008 -0.00083 -0.00110 -0.00049 0.00175 0.00172 0.00192 -0.00137 -0.00198 -0.00009 -0.00070 0.00044 0.00087 -0.00080 -0.00037 -0.00055 -0.00066 0.00004 -0.00008 0.00096 0.00054 0.00037 -0.00006 0.00163 0.00185 0.00170 0.00135 0.00157 0.00142 0.00168 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0.00008 -0.00011 0.00034 -0.00038 0.00040 0.00005 0.00003 -0.00003 -0.00008 0.00002 0.00033 -0.00002 -0.00031 0.00008 0.00003 0.00010 -0.00037 -0.00001 0.00019 0.00007 -0.00263 -0.00220 -0.00179 0.00192 0.00187 0.00215 -0.00019 -0.00212 0.00077 -0.00116 -0.00041 0.00164 -0.00135 0.00071 0.00056 -0.00077 0.00108 -0.00025 0.00198 -0.00007 0.00144 -0.00061 0.00113 0.00155 0.00140 0.00115 0.00157 0.00142 0.00150 0.00192 0.00177 0.00262 0.00226 0.00171 0.00272 0.00237 0.00181 0.00287 0.00252 0.00196 -0.00038 0.00164 -0.00047 0.00154 -0.00102 0.00100 -0.00139 0.00002 -0.00130 0.00011 -0.00112 0.00028 -0.00006 0.00013 0.00052 -0.00048 -0.00028 0.00010 -0.00044 -0.00024 0.00015 -0.00082 -0.00112 -0.00161 -0.00045 -0.00074 -0.00123 -0.00053 -0.00083 -0.00131 0.00082 0.00090 0.00081 0.00086 0.00093 0.00084 0.00099 0.00106 0.00097 3.59278 3.59998 2.37460 2.37858 2.37243 2.66398 2.65528 1.93753 2.66167 2.65925 1.93757 3.05676 2.91440 2.91424 2.90879 2.92481 2.92602 2.09861 2.07932 2.07579 2.08756 2.08853 2.08271 2.08773 2.08867 2.08291 2.90049 2.08584 2.08203 2.08724 2.08786 2.08967 1.75241 2.21749 2.04017 2.01903 2.21595 2.04235 2.01612 1.96479 1.85016 1.86777 1.90672 1.91245 1.96198 1.96836 1.95790 1.84496 1.91824 1.88319 1.88653 1.94640 1.87598 1.85789 1.92784 1.92509 1.92905 2.09426 2.15831 2.02760 2.09055 2.16218 2.02679 1.94678 1.89644 1.97398 1.87721 1.88085 1.88531 1.94083 1.90040 1.97138 1.87415 1.88514 1.88884 2.14713 2.14374 1.99198 1.89839 1.87528 1.87383 1.94241 1.95825 1.91246 1.94097 1.94665 1.91685 1.88887 1.88436 1.88411 -1.92925 0.18619 2.25345 3.06905 -1.10955 0.94628 2.95968 -0.26219 -0.05370 3.00761 -3.11269 0.00187 -0.09797 3.01659 -2.93680 0.29319 0.05576 -2.99744 3.09625 -0.01837 0.10176 -3.01286 -1.20123 0.97606 3.02823 2.99831 -1.10757 0.94459 0.90090 3.07820 -1.15282 -3.11545 1.08276 -1.05492 -1.06501 3.13320 0.99552 1.09150 -0.99348 -3.13115 1.51933 -1.53872 -0.60204 2.62310 -2.72895 0.49619 -1.53477 1.51440 0.60042 -2.63359 2.72408 -0.50994 1.07799 -3.13877 -1.04552 -1.12081 0.94561 3.03887 3.10907 -1.10769 0.98557 -1.25985 2.96173 0.86297 0.94487 -1.11673 3.06769 2.99610 0.93450 -1.16427 -1.07432 1.03604 3.12411 -3.13699 -1.02663 1.06143 0.99611 3.10647 -1.08865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000049 0.009413 0.002928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591033e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 15 15 15 16 16 16 9 15 10 11 14 10 14 26 11 14 27 8 9 10 11 12 13 17 18 19 20 21 22 23 24 25 16 28 29 30 31 32 1.9009 1.905 1.2565 1.2586 1.2554 1.4096 1.4051 1.0253 1.4084 1.4071 1.0253 1.6176 1.5424 1.5422 1.5393 1.5478 1.5484 1.1105 1.1003 1.0984 1.1046 1.1052 1.1021 1.1047 1.1053 1.1022 1.5348 1.1038 1.1018 1.1045 1.1048 1.1058 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 13 1 1 1 7 7 18 2 2 5 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 4 4 5 1 1 1 16 16 28 15 15 15 30 30 31 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 26 26 14 27 27 9 10 11 10 11 11 12 13 17 13 17 17 7 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 16 28 29 28 29 29 30 31 32 31 32 32 100.4077 127.061 116.8832 115.6893 126.9617 117.0085 115.5241 112.57 106.0009 107.0458 109.253 109.5444 112.4198 112.7726 112.1702 105.7254 109.898 107.9056 108.093 111.5323 107.4737 106.4743 110.4377 110.32 110.5001 120.0022 123.6574 116.176 119.7765 123.8871 116.1198 111.557 108.6528 113.1163 107.5426 107.7729 107.9978 111.2174 108.8803 112.958 107.3619 108.0321 108.1996 123.0188 122.8257 114.1335 108.7742 107.4446 107.3441 111.2928 112.2174 109.5712 111.2077 111.5292 109.849 108.2249 107.9546 107.9472 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 15 15 15 9 9 9 14 14 26 26 10 10 26 26 14 14 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 1 1 1 28 28 28 29 29 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 9 9 9 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 18 19 16 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 13 17 12 13 17 12 13 17 1 18 19 1 18 19 1 18 19 2 5 2 5 2 5 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 -110.3874 10.7942 129.2162 175.7332 -63.6797 54.0948 169.588 -14.9013 -3.121 172.3897 -178.3202 0.0131 -5.5362 172.7972 -168.2982 16.8428 3.1329 -171.7261 177.2887 -1.0483 5.7479 -172.5891 -68.8906 55.8354 173.4245 171.7247 -63.5494 54.0397 51.5317 176.2576 -66.1532 -178.6524 61.9076 -60.5402 -61.1766 179.3834 56.9356 62.3739 -57.0661 -179.5138 87.0728 -88.256 -34.4671 150.2041 -156.2992 28.372 -87.8564 86.7676 34.4761 -150.8998 156.1423 -29.2336 61.768 -179.846 -59.9335 -64.1902 54.1958 174.1083 178.1619 -63.4521 56.4603 -72.1368 169.7589 49.5368 54.1627 -63.9415 175.8364 171.6942 53.59 -66.6322 -61.6012 59.3097 178.952 -179.7855 -58.8747 60.7676 57.0161 177.9269 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 228.1835999999999 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.232279 0.000000 3.375467 4.695816 0.000000 5.713922 4.588623 4.588848 0.000000 4.077050 2.293955 4.034574 2.298975 0.000000 4.134983 4.034514 2.294231 2.298977 2.345637 0.000000 2.739833 2.424879 2.424963 4.115633 2.453504 2.453484 0.000000 4.121626 3.176305 3.176596 4.663611 3.197403 3.197206 1.539213 0.000000 1.805807 2.814929 2.814869 5.495258 3.711607 3.711709 1.535584 2.507813 0.000000 3.091628 1.230722 3.681151 3.596037 1.386899 2.817041 1.525400 2.463877 2.500085 0.000000 3.174257 3.681114 1.230872 3.596079 2.817028 1.386954 1.525398 2.463878 2.500126 2.563106 0.000000 4.660400 4.558056 2.970817 5.638742 4.525888 3.809439 2.513456 1.524007 2.980887 3.828792 2.852337 0.000000 4.585022 3.000618 4.541474 5.685080 3.855634 4.546252 2.513526 1.523994 2.949192 2.884021 3.828799 2.510674 0.000000 4.593979 3.588678 3.588754 1.232147 1.389759 1.389612 2.889169 3.567718 4.266108 2.484049 2.483988 4.586129 4.625891 0.000000 1.808833 4.506360 4.588586 7.510915 5.787035 5.819581 4.148456 5.241365 2.741430 4.645736 4.689663 5.485022 5.409389 6.368332 0.000000 2.738696 5.503726 5.635431 8.293041 6.705010 6.759890 5.408768 6.638469 4.135795 5.706972 5.776938 6.928986 6.838071 7.247223 1.516975 0.000000 4.911365 3.545427 3.581596 4.047223 2.949873 2.971101 2.176195 1.098690 3.468242 2.695732 2.721437 2.131865 2.131280 3.127368 6.204293 7.541908 0.000000 2.363615 3.888635 2.566220 6.125184 4.580469 4.088723 2.203774 2.821321 1.092883 3.475141 2.723566 2.692657 3.399100 4.910421 2.826779 4.261026 3.830009 0.000000 2.349361 2.629332 3.872964 6.154796 4.128739 4.592009 2.203799 2.776630 1.092065 2.766464 3.473830 3.373637 2.607053 4.937857 2.816913 4.248565 3.784359 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2.872237 2.881252 5.571102 3.749663 3.752506 1.542380 2.628841 0.000000 3.212275 1.256524 3.721942 3.657306 1.409568 2.834395 1.542153 2.523925 2.515115 0.000000 3.231432 3.718605 1.258649 3.655463 2.832922 1.408428 1.539262 2.538852 2.517286 2.560904 0.000000 4.982523 4.702337 3.106964 5.707426 4.593434 3.851637 2.636364 1.547751 3.238798 3.924325 2.950793 0.000000 4.866893 3.170386 4.659995 5.893903 4.028291 4.675208 2.627632 1.548374 3.097845 3.043210 3.933472 2.534616 0.000000 4.671980 3.628033 3.627015 1.255364 1.405087 1.407138 2.966034 3.670034 4.321636 2.519601 2.519327 4.649397 4.806062 0.000000 1.904987 5.198285 3.237236 6.742560 5.577620 4.800444 3.917205 5.224798 2.924174 4.757295 3.711435 5.334239 5.980644 5.681434 0.000000 2.804770 6.161158 4.381618 7.368642 6.429938 5.678826 5.195017 6.622400 4.306575 5.784545 4.839961 6.805543 7.395555 6.457461 1.534842 0.000000 5.047064 3.490983 3.673518 4.100740 2.905288 2.996910 2.196268 1.110497 3.535379 2.640453 2.766284 2.164627 2.167639 3.146229 5.996098 7.305167 0.000000 2.465797 3.939286 2.633539 6.201237 4.613072 4.126728 2.185123 2.886743 1.100289 3.480569 2.738985 2.928088 3.457510 4.963979 2.716914 4.237771 3.887441 0.000000 2.450337 2.618811 3.946034 6.196027 4.119948 4.609881 2.182206 2.872999 1.098392 2.731386 3.478624 3.643370 2.748797 4.958316 3.694776 5.006552 3.819709 1.806541 0.000000 4.692144 4.958992 3.206014 6.507123 5.219328 4.480176 2.913001 2.207296 2.949270 4.327151 3.322045 1.104643 2.833053 5.372122 4.837197 6.356195 3.099926 2.337264 3.298668 0.000000 6.023538 5.374123 4.151891 6.318641 5.282709 4.690201 3.582267 2.170556 4.214990 4.688883 3.965237 1.105236 2.707168 5.358604 6.409052 7.893925 2.500724 3.918342 4.443532 1.782632 0.000000 5.163214 5.229890 2.544114 5.361112 4.676361 3.386158 2.920860 2.224762 3.665365 4.254236 2.627707 1.102110 3.517143 4.400656 5.268286 6.653212 2.520218 3.281456 4.316943 1.782728 1.785757 0.000000 4.687639 3.594677 4.822810 6.747210 4.799909 5.293255 2.984070 2.203640 2.887195 3.618897 4.312056 2.747549 1.104737 5.587361 5.662518 7.114226 3.095866 3.055982 2.336638 2.595553 2.975722 3.803659 0.000000 5.955803 4.098878 5.395852 6.383764 4.729237 5.317050 3.571271 2.174127 4.155006 3.951914 4.708664 2.791631 1.105324 5.408282 6.988949 8.430997 2.442164 4.390019 3.824229 3.231165 2.505752 3.777397 1.780715 0.000000 4.820687 2.430612 5.174608 5.725178 3.650087 4.848929 2.828824 2.223435 3.309056 2.659819 4.267740 3.517056 1.102201 4.687755 6.222009 7.527652 2.586806 3.954438 2.785818 3.830565 3.755325 4.404747 1.785814 1.788183 0.000000 4.844931 2.508084 5.089942 2.538653 1.025275 3.276715 3.432320 4.091138 4.561744 2.084473 3.852497 5.493351 4.602779 2.067471 6.380602 7.125344 3.643462 5.501883 4.776282 6.134640 6.098008 5.635646 5.413694 5.233710 4.019764 0.000000 4.879884 5.091927 2.506107 2.534704 3.275099 1.025304 3.428475 4.093049 4.567265 3.854261 2.084823 4.395606 5.567774 2.067515 5.166871 5.912235 3.772740 4.785755 5.501206 5.020886 5.191919 3.702670 6.164097 6.139311 5.821435 4.101301 0.000000 2.471434 5.619091 3.801580 7.621560 6.290135 5.585286 4.336013 5.433939 3.084028 5.301267 4.350813 5.382539 6.005148 6.497093 1.103773 2.191902 6.337806 2.619569 3.656269 4.684327 6.390022 5.442643 5.495316 6.978997 6.329161 7.104183 5.994381 0.000000 2.468648 5.362632 2.329607 6.240431 5.347366 4.142473 3.640415 4.842333 2.989221 4.679813 3.067874 4.766865 5.831306 5.214289 1.101760 2.201918 5.530180 2.616050 3.957782 4.364516 5.848937 4.509504 5.625397 6.763170 6.201381 6.242217 4.370020 1.801920 0.000000 3.006073 6.085400 4.346260 6.731197 6.043126 5.267692 5.212975 6.728156 4.607878 5.623319 4.682292 7.032050 7.617885 5.950223 2.191375 1.104490 7.265600 4.704511 5.384047 6.746281 8.136788 6.786485 7.490825 8.651592 7.677537 6.681070 5.419940 3.112719 2.546414 0.000000 2.989463 6.285873 5.275714 8.004136 6.865049 6.445714 5.702134 7.149526 4.655328 6.125305 5.592197 7.453358 7.734532 7.077810 2.195667 1.104823 7.879280 4.699305 5.150573 6.951438 8.524256 7.431052 7.379568 8.804678 7.760215 7.464009 6.782290 2.549894 3.121956 1.789917 0.000000 3.801805 7.172129 4.799378 8.120251 7.342574 6.330278 5.983119 7.312734 5.096630 6.724139 5.478915 7.291187 8.147695 7.242341 2.175101 1.105789 8.011926 4.826358 5.834974 6.775279 8.359624 7.047263 7.817441 9.141890 8.384146 8.087562 6.430104 2.536927 2.560202 1.787639 1.787824 0.000000 0.5650192 0.3735983 0.3264096 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 8111 LenP2D= 26330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.64D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1122.43026314635 -1122.55121130355 -0.120948157201 -1122.73514829863 -0.183936995085 -1121.64580349132 1.089344807314 -1122.85511641727 -1.209312925947 -1122.92471504350 -0.069598626234 -1122.93850128371 -0.013786240209 -1122.93917823225 -0.000676948544 -1122.93919508508 -0.000016852826 -1122.93875860768 0.000436477401 -1122.93875821381 0.000000393863 -1122.93875900984 -0.000000796028 -1122.93875947999 -0.000000470153 -1122.93875951732 -0.000000037322 -1122.93875951989 -0.000000002575 -1122.93875952057 -0.000000000682 -1122.93875952062 -0.000000000047 -1122.93875952062 0.000000000000 -1122.93875952 18 1.119659017039e+03 -5.314109010335e+03 1.733923395973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18222036e-01 1.16478577e+00 2.89606313e-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 16 8 8 8 7 7 6 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 0.008952377 -0.043605998 -0.001112626 -0.012344381 0.000157832 0.033576572 -0.011278979 0.002454456 -0.033786823 0.030603129 -0.019788002 -0.000082006 0.002758267 -0.000665063 0.007877982 0.002926253 0.000469194 -0.008160070 -0.016985814 -0.009233656 -0.001177733 0.000885849 0.015568736 0.001216123 -0.002043915 0.010609171 0.000565955 0.000511735 0.001076537 -0.025764781 -0.001706596 -0.002017945 0.026254884 0.010064534 0.017219669 -0.006044679 0.009839298 0.018005481 0.008062734 -0.011488516 0.006196106 0.000285867 -0.018310949 0.007921050 -0.000918729 -0.004683717 -0.004447975 -0.000071712 0.006617610 -0.003765119 0.000174563 0.005261752 0.003796553 -0.006003754 0.005347404 0.004919318 0.005917015 -0.006040687 -0.002086165 -0.000703203 0.002987700 0.005901265 0.002573793 -0.001361579 -0.004234799 -0.005315114 -0.006215858 -0.001720510 -0.000246232 0.003667043 0.005832716 -0.001564046 -0.002268752 -0.005349440 0.004606785 0.004371464 -0.004402800 0.005263263 0.004704372 -0.003990557 -0.005431810 -0.000567786 0.005562407 0.005708610 -0.000525435 0.005399834 -0.005792564 0.001469252 -0.003969923 -0.004267154 0.001313810 -0.003882988 0.004507756 -0.006458885 0.002070616 -0.000148868 0.043605998 0.010473694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.96429028087 -1122.96432887560 -0.000038594731 -1122.96432833435 0.000000541246 -1122.96432917215 -0.000000837800 -1122.96432925066 -0.000000078508 -1122.96432927084 -0.000000020180 -1122.96432927137 -0.000000000531 -1122.96432927148 -0.000000000107 -1122.96432927152 -0.000000000044 -1122.96432927 9 1.118467384527e+03 -5.277391602899e+03 1.716312973183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22733 0.97810 1.00817 1.07132 0.88333 1.79851 1.79681 1.79924 0.21119 0.21174 0.21123 0.69636 0.67168 0.70419 0.62197 0.57769 0.62915 1.13254 0.85911 0.97652 0.86470 1.16011 1.15037 1.06081 0.39425 0.39812 0.21081 1.13252 0.85913 0.97238 0.87507 1.09471 1.15327 1.12840 0.31768 0.40251 0.29371 1.13254 0.85915 0.97830 0.85030 1.04774 1.03431 1.29179 0.29474 0.30230 0.42950 1.15918 0.83105 0.83143 0.72325 1.06452 1.07841 0.98298 0.27394 0.29032 0.13716 1.15918 0.83104 0.83127 0.72664 1.04271 1.07974 1.00256 0.19202 0.29612 0.21097 1.17437 0.81383 0.72618 0.56218 0.88433 0.86184 0.84327 -0.01568 0.08511 -0.06857 1.17442 0.81403 0.72506 0.58643 0.88070 0.81992 0.87596 0.14430 0.02944 0.02622 1.17430 0.81415 0.70673 0.87212 0.83556 0.84458 0.96636 0.11714 0.19560 0.29134 1.17457 0.81392 0.79122 0.27326 0.78694 0.78475 0.89426 0.11107 0.12405 0.05868 1.17458 0.81392 0.79049 0.28797 0.78846 0.78297 0.89110 0.03506 0.11934 0.11954 1.17423 0.81429 0.72303 0.71171 0.92170 0.90414 0.88567 0.20854 0.20016 0.16388 1.17423 0.81429 0.72224 0.71492 0.92496 0.89648 0.89212 0.22156 0.19533 0.16542 1.17446 0.81444 0.79605 0.13050 0.83392 0.81996 0.84949 0.10675 0.11308 0.21069 1.17436 0.81424 0.72045 0.76596 0.87280 0.90880 0.84697 0.16528 0.14760 0.18528 1.17423 0.81440 0.72377 0.68302 0.90361 0.87841 0.92724 0.18303 0.14448 0.22059 0.51603 0.25904 0.50748 0.21397 0.50888 0.18518 0.51016 0.27222 0.50946 0.27111 0.51167 0.24102 0.51076 0.26847 0.50962 0.27170 0.50932 0.22740 0.48022 0.15333 0.48066 0.15552 0.51203 0.24023 0.50722 0.19448 0.50861 0.26251 0.50871 0.26332 0.50837 0.27024 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 S O O O N N C 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 0.160925 -0.207339 -0.229368 -0.220672 -0.372243 -0.372241 0.133145 -0.076484 -0.817884 0.187278 0.196572 -0.707352 -0.721549 0.150663 -0.601738 -0.652777 0.224934 0.278554 0.305942 0.217620 0.219434 0.247311 0.220773 0.218683 0.263280 0.366455 0.363816 0.247735 0.298293 0.228879 0.227963 0.221394 0.00000 2.10178091e-02 1.00432312e+00 -6.37399857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0534 2.5527 -1.6201 3.0239 -103.7348 -101.5943 -112.5287 6.0716 4.8688 0.5289 2.2178 4.3583 -6.5761 6.0716 4.8688 0.5289 68.1252 10.4985 -76.2422 21.1016 16.3312 -16.2722 61.4377 -17.5789 -11.7770 -12.7376 -2746.1323 -1604.2038 -1084.5175 -27.7221 63.8512 -69.0087 -71.6685 -40.2235 -53.8797 -773.9347 -623.2720 -408.6516 -40.8268 8.8775 -69.2466 0 -1122.9643293 9.841E-9 7.42E-5 1.6489044,3.240273,-4.8891774,4.5141036,3.6198378,0.3932441 C01 [X(C10H16N2O3S1)] 0.0210178 1.0043231 -0.6373999 @ -0.000066977 -0.000112181 0.000056088 0.000066250 0.000042515 0.000091537 -0.000027272 0.000006034 -0.000045531 0.000140135 0.000023564 -0.000048504 0.000170177 0.000091799 0.000017668 -0.000046224 0.000041340 -0.000059638 -0.000047338 0.000064519 0.000064141 -0.000145758 -0.000053615 -0.000039374 0.000123779 0.000131812 -0.000138674 -0.000302371 -0.000098222 -0.000089195 0.000235840 0.000144633 -0.000008429 0.000088922 0.000072902 -0.000018564 0.000128709 0.000071196 0.000000787 -0.000186209 -0.000201231 0.000074150 0.000009238 0.000038683 -0.000002049 0.000004533 -0.000027222 0.000011656 0.000008947 -0.000003260 -0.000017757 -0.000028621 -0.000000174 -0.000010727 0.000023751 -0.000029807 0.000077904 -0.000026020 -0.000017612 0.000015480 -0.000007589 -0.000000319 0.000025309 -0.000016809 -0.000034167 0.000007568 -0.000043572 -0.000032277 0.000013078 -0.000004631 -0.000028785 0.000007855 -0.000042351 -0.000033956 0.000032524 0.000027910 -0.000026651 -0.000012129 0.000029221 -0.000013076 -0.000007834 -0.000007414 0.000005742 0.000018665 -0.000056869 -0.000027064 -0.000007690 0.000015260 -0.000016811 0.000010473 -0.000022648 -0.000017996 0.000005513 0.000006001 0.000039688 -0.000024300 228.1835999999999 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052182 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1213.inp" -scrdir="/scratch/" chk=000052182-Freq.chk nprocshared=4 mem=7GB #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 000052182 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 32 16 16 16 14 14 12 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 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 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 2 2 0 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 (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| 0.000352 0.000102 0.131231 0.030463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.311229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.6468978889 200 460 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.413996 0.000000 3.449372 4.786952 0.000000 5.790528 4.643519 4.639012 0.000000 4.177772 2.310197 4.077585 2.339348 0.000000 4.201198 4.078652 2.308374 2.339044 2.360314 0.000000 2.853872 2.470829 2.472638 4.217356 2.506583 2.502371 0.000000 4.338648 3.248371 3.276435 4.790060 3.272570 3.271970 1.617613 0.000000 1.900911 2.872236 2.881253 5.571102 3.749663 3.752506 1.542380 2.628842 0.000000 3.212275 1.256524 3.721942 3.657305 1.409568 2.834394 1.542154 2.523926 2.515115 0.000000 3.231433 3.718605 1.258649 3.655463 2.832923 1.408428 1.539262 2.538852 2.517287 2.560905 0.000000 4.982522 4.702337 3.106963 5.707426 4.593435 3.851637 2.636364 1.547751 3.238798 3.924325 2.950793 0.000000 4.866893 3.170385 4.659995 5.893902 4.028292 4.675207 2.627631 1.548374 3.097846 3.043210 3.933472 2.534616 0.000000 4.671979 3.628033 3.627015 1.255364 1.405088 1.407137 2.966035 3.670034 4.321636 2.519601 2.519327 4.649397 4.806062 0.000000 1.904988 5.198285 3.237235 6.742560 5.577621 4.800444 3.917205 5.224798 2.924174 4.757295 3.711436 5.334238 5.980645 5.681434 0.000000 2.804771 6.161158 4.381617 7.368641 6.429938 5.678826 5.195017 6.622400 4.306575 5.784545 4.839961 6.805542 7.395555 6.457460 1.534842 0.000000 5.047064 3.490983 3.673519 4.100740 2.905288 2.996911 2.196268 1.110496 3.535379 2.640453 2.766284 2.164627 2.167638 3.146230 5.996098 7.305167 0.000000 2.465797 3.939286 2.633539 6.201236 4.613073 4.126728 2.185123 2.886744 1.100289 3.480569 2.738985 2.928088 3.457510 4.963979 2.716914 4.237771 3.887441 0.000000 2.450337 2.618812 3.946035 6.196028 4.119949 4.609881 2.182206 2.873000 1.098393 2.731387 3.478625 3.643370 2.748797 4.958317 3.694776 5.006552 3.819709 1.806541 0.000000 4.692144 4.958992 3.206014 6.507123 5.219329 4.480176 2.913001 2.207296 2.949270 4.327151 3.322044 1.104643 2.833053 5.372122 4.837197 6.356195 3.099926 2.337264 3.298669 0.000000 6.023538 5.374123 4.151891 6.318641 5.282709 4.690201 3.582266 2.170556 4.214991 4.688883 3.965237 1.105237 2.707168 5.358604 6.409052 7.893925 2.500724 3.918342 4.443532 1.782631 0.000000 5.163214 5.229891 2.544116 5.361112 4.676362 3.386159 2.920860 2.224762 3.665366 4.254237 2.627707 1.102110 3.517143 4.400657 5.268286 6.653213 2.520219 3.281457 4.316944 1.782727 1.785757 0.000000 4.687639 3.594677 4.822811 6.747210 4.799910 5.293255 2.984069 2.203640 2.887195 3.618897 4.312056 2.747549 1.104737 5.587361 5.662519 7.114226 3.095866 3.055982 2.336638 2.595554 2.975722 3.803660 0.000000 5.955803 4.098878 5.395852 6.383764 4.729238 5.317051 3.571271 2.174128 4.155006 3.951914 4.708664 2.791632 1.105324 5.408282 6.988949 8.430997 2.442164 4.390019 3.824229 3.231165 2.505752 3.777397 1.780715 0.000000 4.820686 2.430612 5.174608 5.725177 3.650087 4.848928 2.828823 2.223435 3.309056 2.659819 4.267740 3.517056 1.102200 4.687755 6.222009 7.527651 2.586806 3.954438 2.785818 3.830565 3.755325 4.404747 1.785814 1.788183 0.000000 4.844931 2.508084 5.089943 2.538653 1.025275 3.276715 3.432321 4.091138 4.561743 2.084472 3.852497 5.493351 4.602779 2.067471 6.380602 7.125344 3.643462 5.501883 4.776282 6.134640 6.098008 5.635647 5.413694 5.233710 4.019764 0.000000 4.879884 5.091927 2.506107 2.534704 3.275099 1.025304 3.428475 4.093048 4.567265 3.854261 2.084823 4.395606 5.567773 2.067514 5.166871 5.912235 3.772740 4.785755 5.501206 5.020886 5.191919 3.702670 6.164097 6.139311 5.821435 4.101300 0.000000 2.471434 5.619091 3.801580 7.621560 6.290135 5.585285 4.336013 5.433939 3.084028 5.301267 4.350813 5.382539 6.005148 6.497093 1.103773 2.191902 6.337806 2.619568 3.656269 4.684327 6.390022 5.442643 5.495317 6.978997 6.329160 7.104183 5.994381 0.000000 2.468649 5.362632 2.329607 6.240431 5.347367 4.142473 3.640415 4.842333 2.989221 4.679814 3.067874 4.766864 5.831306 5.214288 1.101760 2.201919 5.530180 2.616050 3.957782 4.364516 5.848937 4.509505 5.625398 6.763170 6.201381 6.242217 4.370020 1.801920 0.000000 3.006073 6.085400 4.346260 6.731197 6.043127 5.267691 5.212976 6.728156 4.607878 5.623319 4.682292 7.032049 7.617885 5.950222 2.191375 1.104490 7.265601 4.704511 5.384047 6.746281 8.136788 6.786486 7.490825 8.651592 7.677536 6.681070 5.419941 3.112718 2.546414 0.000000 2.989463 6.285872 5.275713 8.004135 6.865049 6.445713 5.702134 7.149526 4.655327 6.125305 5.592197 7.453357 7.734532 7.077809 2.195666 1.104823 7.879279 4.699304 5.150573 6.951438 8.524255 7.431052 7.379568 8.804678 7.760214 7.464008 6.782290 2.549894 3.121956 1.789916 0.000000 3.801806 7.172129 4.799378 8.120251 7.342575 6.330278 5.983120 7.312734 5.096630 6.724139 5.478915 7.291187 8.147695 7.242340 2.175101 1.105790 8.011926 4.826358 5.834974 6.775280 8.359624 7.047264 7.817442 9.141890 8.384146 8.087563 6.430105 2.536927 2.560203 1.787639 1.787824 0.000000 C10H16N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32SO1O1O1NNCCCC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s8;s4s5s6;s1;s15;s8;s9;s9;s12;s12;s12;s13;s13;s13;s5;s6;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5650192 0.3735983 0.3264096 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= 8778 NPrTT= 43748 LenC2= 8111 LenP2D= 26330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.64D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1122.46223915760 -1122.56517510448 -0.102935946878 -1122.75489116764 -0.189716063167 -1121.56039118700 1.194499980646 -1122.87178924528 -1.311398058283 -1122.93642334040 -0.064634095121 -1122.96233667543 -0.025913335026 -1122.96400354564 -0.001666870208 -1122.96406296316 -0.000059417525 -1122.96406699899 -0.000004035825 -1122.96421786745 -0.000150868468 -1122.96421779358 0.000000073874 -1122.96421801093 -0.000000217354 -1122.96421844122 -0.000000430287 -1122.96421851117 -0.000000069952 -1122.96421851184 -0.000000000666 -1122.96421851218 -0.000000000344 -1122.96421851223 -0.000000000044 -1122.96421851224 -0.000000000015 -1122.96421851 19 1.118467888303e+03 -5.277392428473e+03 1.716313423769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084726. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 2.23D+02 5.57D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 7.51D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 2.27D-01 6.08D-02. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 1.90D-04 1.93D-03. 60 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 3.29D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 1.80D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 6.63D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.426 5.629 148.608 7.740 -2.908 133.354 269.980 36.606 266.150 24.909 -14.235 270.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.400S 2017-05-18T18:38:45.000+02:00 -88.07395 -18.77977 -18.77901 -18.77820 -14.07612 -14.07517 -10.07520 -10.04673 -10.04463 -9.96669 -9.94501 -9.93526 -9.91944 -9.90016 -9.89823 -9.89181 -7.67452 -5.69797 -5.69319 -5.68349 -1.01734 -0.99099 -0.98865 -0.90298 -0.86573 -0.78463 -0.72834 -0.70304 -0.66523 -0.63570 -0.63356 -0.61462 -0.59616 -0.56054 -0.53287 -0.52775 -0.51405 -0.47008 -0.45802 -0.43754 -0.41592 -0.41428 -0.40712 -0.40330 -0.39715 -0.39350 -0.38557 -0.37503 -0.36428 -0.35593 -0.35362 -0.34805 -0.33430 -0.32796 -0.31714 -0.31470 -0.31174 -0.29757 -0.27420 -0.27076 -0.26784 -0.26641 -0.25124 -0.22977 -0.18943 -0.10265 -0.06561 -0.01335 0.00056 0.01818 0.03967 0.06058 0.07237 0.08642 0.09130 0.10292 0.10792 0.11571 0.11909 0.12173 0.13373 0.13418 0.14422 0.14841 0.14954 0.15143 0.16018 0.17062 0.17299 0.17548 0.17854 0.18400 0.19390 0.19925 0.21163 0.22568 0.22921 0.23873 0.25723 0.26647 0.27082 0.27214 0.27808 0.28580 0.28883 0.29478 0.29957 0.30671 0.31776 0.32706 0.34725 0.35307 0.36134 0.36919 0.37597 0.38374 0.40074 0.41322 0.42986 0.43453 0.44193 0.45288 0.47750 0.48985 0.49356 0.50390 0.51969 0.52878 0.53229 0.55937 0.57160 0.58057 0.58931 0.61542 0.64263 0.65786 0.68851 0.70944 0.73174 0.75640 0.75982 0.78411 0.80451 0.81478 0.82919 0.83447 0.84474 0.86272 0.87480 0.88948 0.90241 0.90610 0.91802 0.94072 0.96399 0.98069 0.98713 1.02631 1.04247 1.05171 1.07216 1.08519 1.08677 1.09945 1.12218 1.13008 1.14562 1.17389 1.18462 1.22251 1.24047 1.27296 1.29693 1.31776 1.33877 1.41232 1.47391 1.61228 1.72703 1.77157 5.17051 5.18636 5.29618 7.43966 22.31113 22.39197 22.47183 22.52061 22.57124 22.58340 22.63201 22.64125 22.64996 22.66502 31.43286 31.46279 41.50130 41.54328 41.56643 191.68093 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 S O O O N N C 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 0.161031 -0.207391 -0.229433 -0.220678 -0.372297 -0.372254 0.132949 -0.075908 -0.817823 0.187388 0.196800 -0.707481 -0.721811 0.150643 -0.601898 -0.652778 0.224833 0.278522 0.305918 0.217620 0.219418 0.247302 0.220798 0.218704 0.263312 0.366456 0.363781 0.247740 0.298295 0.228877 0.227968 0.221396 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 S O O O N N C C C C C C C C C C 0.161031 -0.207391 -0.229433 -0.220678 -0.005841 -0.008472 0.132949 0.148925 -0.233383 0.187388 0.196800 -0.023140 -0.018998 0.150643 -0.055862 0.025464 0.00000 -1.87198222e-01 8.38647537e-01 8.22831166e-01 1.65425875e+02 5.62910234e+00 1.48607988e+02 7.73971346e+00 -2.90848150e+00 1.33354117e+02 -35.9169 -15.1589 -0.0005 0.0015 0.0017 2.2630 9.0426 35.9396 49.3538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.9971 35.8367 49.3398 58.7676 98.9747 116.2502 142.7574 147.5990 168.6515 179.8050 184.2358 196.1958 216.8154 235.7784 260.6335 277.2992 332.2099 347.8184 360.9276 364.3860 405.2395 437.7268 489.1286 504.1821 586.0645 611.3466 624.9160 641.6208 644.0759 689.9469 700.4309 738.2565 747.1207 781.0412 794.0489 815.5052 877.2649 922.9849 931.3740 956.4188 991.8981 993.5459 1012.7917 1039.8386 1042.6719 1072.4990 1129.1091 1153.0772 1172.8987 1181.2009 1238.3768 1248.1036 1255.8414 1284.4268 1306.8689 1314.0536 1325.5213 1363.2441 1374.1856 1376.5293 1391.4525 1395.4219 1408.3715 1417.0473 1465.4837 1468.8570 1470.8544 1471.8933 1481.9700 1483.4913 1489.2342 1613.8789 1650.7963 1677.0708 2970.9852 2984.8372 2988.9182 2993.0278 3019.1595 3063.9849 3075.7553 3077.0555 3081.0678 3082.9414 3100.4767 3103.1813 3107.9519 3145.1584 3520.4254 3522.4096 2.2337 4.8843 4.9161 3.1900 2.5311 6.3228 4.2605 5.8910 9.7545 3.5985 2.5335 1.6243 1.1169 1.1689 3.4951 2.5719 3.7626 3.6641 7.3654 7.4152 2.4320 5.6522 9.1205 3.4676 6.5954 3.7946 4.3647 3.4491 2.7154 3.9383 5.3657 5.5988 1.7723 1.7152 1.1094 2.1257 3.4218 1.2718 3.1893 1.4096 3.3691 1.7646 2.5895 1.2678 1.7334 2.2325 2.3616 2.9845 2.0324 2.7461 1.2968 1.6525 1.2603 1.2745 1.4178 2.4676 1.5369 8.3591 1.6643 1.8612 1.2000 1.2064 1.1937 1.0928 1.0467 1.0453 1.0549 1.0720 1.0444 1.0492 1.0514 6.8496 8.4776 5.6145 1.0839 1.0354 1.0364 1.0366 1.0587 1.0582 1.0993 1.1008 1.0993 1.0980 1.0994 1.0993 1.1065 1.1070 1.0759 1.0780 0.0015 0.0037 0.0071 0.0065 0.0146 0.0503 0.0512 0.0756 0.1635 0.0685 0.0507 0.0368 0.0309 0.0383 0.1399 0.1165 0.2447 0.2612 0.5653 0.5801 0.2353 0.6381 1.2856 0.5193 1.3347 0.8356 1.0043 0.8366 0.6637 1.1046 1.5510 1.7979 0.5829 0.6165 0.4121 0.8329 1.5516 0.6384 1.6300 0.7597 1.9530 1.0263 1.5650 0.8077 1.1103 1.5130 1.7739 2.3379 1.6473 2.2574 1.1718 1.5167 1.1711 1.2388 1.4267 2.5104 1.5910 9.1529 1.8517 2.0779 1.3689 1.3840 1.3950 1.2929 1.3244 1.3288 1.3446 1.3684 1.3514 1.3604 1.3738 10.5114 13.6116 9.3040 5.6369 5.4350 5.4553 5.4714 5.6858 5.8531 6.1271 6.1409 6.1486 6.1489 6.2269 6.2372 6.2970 6.4518 7.8562 7.8804 0.0690 0.2979 0.7019 0.6020 1.8954 0.9508 0.3778 1.9007 10.3135 0.0348 0.9723 0.2510 0.0538 0.2287 1.8958 3.0081 5.8487 4.2404 17.8755 20.0377 1.6859 12.2214 14.3726 22.0730 0.0944 6.9857 2.0704 15.1382 2.6678 14.8880 6.2145 8.1053 10.2302 198.6600 8.9998 3.1102 12.7702 2.3570 12.1784 0.8958 9.1752 17.0455 0.6008 1.0930 17.5590 3.0014 1.0006 88.1051 4.5743 17.1798 22.2654 19.8254 11.3953 6.1288 7.8183 212.4832 63.3419 228.4174 13.6252 3.6146 10.3910 19.0916 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