Gaussian 09 GINC-KIMIK2076 CBGUSER 000036988 EM64L-G09RevD.01 4-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 288.3431999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3355.inp" -scrdir="/scratch/" chk=000036988.chk nprocshared=4 mem=3GB #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 000036988 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 6 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 2 13 14 5 7 15 6 8 16 33 34 11 13 17 18 12 14 19 20 15 21 22 16 23 24 25 26 27 28 29 30 31 32 2.0551 1.8091 1.8169 1.6077 1.4959 1.8209 1.6077 1.496 1.8209 0.986 0.986 1.5326 1.5268 1.0977 1.0971 1.5327 1.5268 1.097 1.0977 1.5236 1.0977 1.0977 1.5236 1.0976 1.0977 1.0951 1.0954 1.095 1.0953 1.0948 1.0952 1.0949 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|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 2 1 5 5 7 6 6 8 3 4 11 11 11 13 13 17 12 12 12 14 14 19 9 9 9 15 15 21 10 10 10 16 16 23 1 1 1 9 9 25 2 2 2 10 10 27 3 3 3 11 11 29 4 4 4 12 12 31 1 2 3 3 3 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 15 15 8 16 16 33 34 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 101.7617 101.5161 107.7912 92.5952 107.3114 107.7888 92.593 107.3008 110.3956 110.3865 112.9377 108.5715 108.1087 109.9333 110.1371 106.9529 112.9402 108.1282 108.5856 110.1279 109.9176 106.9416 113.1733 108.8517 109.0764 109.7948 109.365 106.3491 113.1755 108.8511 109.0711 109.7925 109.3694 106.3504 110.5775 110.5666 107.6003 111.6294 109.3256 106.986 110.576 110.4693 107.489 111.6965 109.3848 107.0673 110.5374 108.3172 108.1317 111.1655 109.9533 108.6539 110.5391 108.317 108.1331 111.1638 109.9514 108.6546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 1 7 15 5 5 5 7 7 7 8 16 6 6 6 8 8 8 13 13 13 17 17 17 18 18 18 11 11 11 17 17 17 18 18 18 14 14 14 19 19 19 20 20 20 12 12 12 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 13 13 13 14 14 14 5 5 15 15 15 15 15 15 6 6 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 9 25 26 10 27 28 33 33 11 29 30 11 29 30 34 34 12 31 32 12 31 32 15 21 22 15 21 22 15 21 22 1 25 26 1 25 26 1 25 26 16 23 24 16 23 24 16 23 24 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 -90.0026 -79.9973 44.1545 160.6657 -79.9969 44.171 160.663 -34.6954 -143.805 -170.4619 67.5212 -50.0554 79.9958 -42.0211 -159.5976 -34.7113 -143.8085 -170.4623 67.522 -50.0561 80.0004 -42.0153 -159.5934 -176.7735 60.8552 -54.7903 61.0371 -61.3342 -176.9797 -54.6532 -177.0244 67.33 -179.7707 56.689 -61.481 -58.3482 178.1115 59.9414 59.2546 -64.2857 177.5443 -176.7787 60.8518 -54.7922 -54.6546 -177.0241 67.3319 61.0401 -61.3294 -176.9734 -179.7706 56.7678 -61.5819 59.2345 -64.2271 177.4233 -58.3395 178.1989 59.8492 -178.7236 -58.3965 61.9652 -56.8793 63.4478 -176.1906 59.4549 179.7819 -59.8564 -178.7296 -58.4028 61.9574 -56.8861 63.4407 -176.1991 59.4509 179.7777 -59.862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 51746 LenC2= 7826 LenP2D= 23061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.36D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00226 0.00287 0.00324 0.00382 0.00403 0.00411 0.00447 0.00476 0.00629 0.00682 0.02201 0.02516 0.03677 0.03706 0.03716 0.03755 0.04136 0.04408 0.04798 0.04867 0.04875 0.04883 0.04898 0.04906 0.04976 0.05100 0.05400 0.05452 0.08063 0.08089 0.08103 0.08268 0.08776 0.09354 0.09449 0.09623 0.10725 0.11717 0.11810 0.11995 0.12016 0.12098 0.12118 0.12424 0.12626 0.13776 0.13910 0.15567 0.16006 0.16927 0.17097 0.20927 0.21682 0.21896 0.21947 0.22038 0.22124 0.22353 0.22557 0.22898 0.24321 0.24599 0.25010 0.25177 0.25343 0.26213 0.26950 0.28876 0.29176 0.29690 0.29891 0.29930 0.30282 0.31306 0.33931 0.33940 0.33943 0.33951 0.33966 0.34003 0.34028 0.34105 0.34214 0.34215 0.34224 0.34248 0.34262 0.34282 0.34344 0.34476 0.45469 0.49785 0.50244 0.50552 0.77963 RFO step: Lambda=-1.88918737D-08. 1 2 0.00110251 0.00000048 0.00000019 0.00000000 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 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 4.28924 3.59082 3.59162 3.59007 3.09752 3.67048 3.59057 3.09739 3.66996 1.88735 1.88733 2.93225 2.90086 2.09168 2.09277 2.93199 2.90083 2.09271 2.09165 2.88854 2.09424 2.09409 2.88864 2.09404 2.09408 2.08544 2.09153 2.08553 2.09161 2.08356 2.08278 2.08367 2.08279 1.74910 1.74874 1.91359 1.53082 1.81098 1.91387 1.52974 1.81006 1.86738 1.86759 1.94035 1.91734 1.92429 1.90888 1.90137 1.87017 1.94116 1.92432 1.91698 1.90079 1.90864 1.87049 1.93810 1.91892 1.91102 1.89467 1.92890 1.87100 1.93636 1.91933 1.91158 1.89506 1.92856 1.87180 1.97523 1.87740 1.80574 1.95441 1.95052 1.89252 1.97536 1.87720 1.80549 1.95489 1.95072 1.89209 1.91726 1.79026 1.82938 1.98131 2.00165 1.92561 1.91867 1.78891 1.82972 1.98164 2.00120 1.92528 -1.58150 -1.23005 0.93820 2.93894 -1.22061 0.94819 2.94825 -1.37954 3.09203 2.64570 0.53361 -1.47858 0.73167 -1.38042 2.89058 -1.37900 3.09392 2.65348 0.54108 -1.47033 0.73947 -1.37294 2.89884 3.11664 1.01951 -1.03174 1.00126 -1.09587 3.13607 -1.05596 3.13010 1.07885 3.13431 1.00868 -1.11862 -1.02856 3.12900 1.00171 1.01031 -1.11532 3.04057 3.12596 1.02918 -1.02362 -1.04682 3.13958 1.08678 1.01060 -1.08618 -3.13898 3.13453 1.00872 -1.11850 1.01037 -1.11544 3.04052 -1.02841 3.12896 1.00174 -2.95866 -0.96589 1.26992 -0.84719 1.14558 -2.90180 1.20013 -3.09029 -0.85448 -2.95455 -0.96235 1.27289 -0.84339 1.14881 -2.89914 1.20493 -3.08605 -0.85082 -0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00015 0.00047 0.00044 0.00045 0.00003 0.00001 0.00002 -0.00025 -0.00026 -0.00034 -0.00035 -0.00036 -0.00032 -0.00034 -0.00035 -0.00024 -0.00028 -0.00039 -0.00040 -0.00041 -0.00039 -0.00040 -0.00041 0.00014 0.00012 0.00013 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00006 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 0.00016 0.00018 0.00018 0.00017 0.00020 0.00020 0.00015 0.00017 0.00017 0.00010 0.00013 0.00012 0.00011 0.00014 0.00013 0.00008 0.00011 0.00010 0.00005 -0.00007 -0.00006 0.00001 0.00005 -0.00012 0.00001 0.00004 -0.00019 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00006 -0.00001 -0.00004 -0.00005 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00002 -0.00007 0.00001 0.00003 0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00050 0.00014 0.00014 0.00011 -0.00002 -0.00004 -0.00006 -0.00012 -0.00012 0.00038 0.00035 0.00032 0.00036 0.00033 0.00030 -0.00010 -0.00005 0.00045 0.00046 0.00044 0.00040 0.00041 0.00039 0.00023 0.00021 0.00023 0.00024 0.00022 0.00024 0.00025 0.00023 0.00024 -0.00005 -0.00009 -0.00003 -0.00006 -0.00010 -0.00003 -0.00008 -0.00012 -0.00006 0.00028 0.00027 0.00028 0.00027 0.00026 0.00028 0.00028 0.00027 0.00028 0.00005 0.00007 0.00011 0.00004 0.00006 0.00010 0.00004 0.00006 0.00010 -0.00034 -0.00027 -0.00033 -0.00032 -0.00024 -0.00031 -0.00034 -0.00027 -0.00033 -0.00027 -0.00022 -0.00029 -0.00028 -0.00024 -0.00031 -0.00028 -0.00024 -0.00031 -0.00004 -0.00009 -0.00008 0.00002 0.00004 -0.00012 0.00003 0.00003 -0.00019 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00003 0.00002 -0.00005 0.00003 0.00007 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00009 0.00002 0.00004 0.00006 0.00001 -0.00005 -0.00005 0.00001 0.00035 0.00061 0.00058 0.00055 0.00001 -0.00003 -0.00004 -0.00037 -0.00038 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00034 -0.00033 0.00006 0.00007 0.00003 0.00001 0.00001 -0.00002 0.00037 0.00033 0.00035 0.00037 0.00033 0.00035 0.00037 0.00033 0.00035 -0.00007 -0.00009 0.00000 -0.00006 -0.00008 0.00001 -0.00009 -0.00012 -0.00003 0.00028 0.00027 0.00029 0.00028 0.00027 0.00028 0.00028 0.00027 0.00029 0.00009 0.00011 0.00017 0.00007 0.00009 0.00015 0.00008 0.00010 0.00016 -0.00019 -0.00009 -0.00015 -0.00014 -0.00004 -0.00011 -0.00019 -0.00009 -0.00016 -0.00017 -0.00010 -0.00017 -0.00017 -0.00010 -0.00018 -0.00020 -0.00013 -0.00020 4.28920 3.59073 3.59154 3.59009 3.09756 3.67035 3.59060 3.09743 3.66977 1.88736 1.88734 2.93220 2.90088 2.09168 2.09279 2.93196 2.90085 2.09272 2.09165 2.88855 2.09423 2.09410 2.88866 2.09403 2.09408 2.08545 2.09153 2.08553 2.09161 2.08355 2.08278 2.08367 2.08278 1.74905 1.74871 1.91361 1.53077 1.81101 1.91394 1.52970 1.81006 1.86736 1.86757 1.94037 1.91734 1.92431 1.90888 1.90135 1.87015 1.94114 1.92435 1.91698 1.90078 1.90865 1.87048 1.93809 1.91895 1.91104 1.89468 1.92888 1.87096 1.93639 1.91931 1.91160 1.89506 1.92854 1.87179 1.97528 1.87742 1.80577 1.95435 1.95053 1.89248 1.97541 1.87718 1.80553 1.95484 1.95072 1.89207 1.91732 1.79031 1.82936 1.98129 2.00156 1.92564 1.91871 1.78898 1.82972 1.98159 2.00115 1.92529 -1.58115 -1.22945 0.93878 2.93950 -1.22060 0.94816 2.94820 -1.37991 3.09165 2.64574 0.53361 -1.47861 0.73170 -1.38042 2.89054 -1.37934 3.09359 2.65355 0.54115 -1.47030 0.73947 -1.37293 2.89881 3.11701 1.01984 -1.03138 1.00163 -1.09554 3.13642 -1.05559 3.13043 1.07920 3.13424 1.00859 -1.11862 -1.02862 3.12892 1.00171 1.01021 -1.11543 3.04054 3.12624 1.02945 -1.02333 -1.04655 3.13985 1.08707 1.01088 -1.08590 -3.13869 3.13462 1.00883 -1.11833 1.01044 -1.11536 3.04067 -1.02834 3.12905 1.00190 -2.95884 -0.96598 1.26977 -0.84733 1.14554 -2.90190 1.19994 -3.09038 -0.85464 -2.95472 -0.96244 1.27271 -0.84356 1.14871 -2.89932 1.20473 -3.08618 -0.85102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004694 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.861640e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 2 13 14 5 7 15 6 8 16 33 34 11 13 17 18 12 14 19 20 15 21 22 16 23 24 25 26 27 28 29 30 31 32 2.2698 1.9002 1.9006 1.8998 1.6391 1.9423 1.9 1.6391 1.9421 0.9987 0.9987 1.5517 1.5351 1.1069 1.1074 1.5515 1.5351 1.1074 1.1069 1.5286 1.1082 1.1081 1.5286 1.1081 1.1081 1.1036 1.1068 1.1036 1.1068 1.1026 1.1022 1.1026 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 7 6 6 8 3 4 11 11 11 13 13 17 12 12 12 14 14 19 9 9 9 15 15 21 10 10 10 16 16 23 1 1 1 9 9 25 2 2 2 10 10 27 3 3 3 11 11 29 4 4 4 12 12 31 1 2 3 3 3 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 15 15 8 16 16 33 34 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 100.2158 100.1952 109.6404 87.7098 103.7615 109.6568 87.6475 103.7085 106.9929 107.0049 111.1741 109.8553 110.2536 109.371 108.9404 107.1526 111.22 110.2554 109.835 108.907 109.3572 107.1711 111.0447 109.9458 109.4935 108.5563 110.5176 107.2005 110.945 109.9694 109.5257 108.579 110.4981 107.2465 113.1725 107.5671 103.4615 111.9793 111.7567 108.4336 113.1796 107.5555 103.4469 112.0068 111.7679 108.4087 109.8507 102.5741 104.8158 113.5204 114.6861 110.3296 109.9318 102.4972 104.8351 113.5395 114.6603 110.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 2 2 2 1 1 1 7 15 5 5 5 7 7 7 8 16 6 6 6 8 8 8 13 13 13 17 17 17 18 18 18 11 11 11 17 17 17 18 18 18 14 14 14 19 19 19 20 20 20 12 12 12 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 13 13 13 14 14 14 5 5 15 15 15 15 15 15 6 6 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 9 25 26 10 27 28 33 33 11 29 30 11 29 30 34 34 12 31 32 12 31 32 15 21 22 15 21 22 15 21 22 1 25 26 1 25 26 1 25 26 16 23 24 16 23 24 16 23 24 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 -90.6133 -70.4769 53.7548 168.3891 -69.9359 54.3272 168.922 -79.0415 177.1602 151.5872 30.5737 -84.7162 41.9216 -79.092 165.6181 -79.0111 177.2684 152.0333 31.0016 -84.2439 42.3683 -78.6634 166.0911 178.5704 58.4136 -59.1142 57.3682 -62.7885 179.6837 -60.502 179.3413 61.8135 179.5826 57.7933 -64.092 -58.9319 179.2787 57.3935 57.8864 -63.903 174.2118 179.1042 58.9678 -58.649 -59.9786 179.8849 62.2681 57.903 -62.2334 -179.8502 179.5956 57.7956 -64.0853 57.8899 -63.9101 174.209 -58.9238 179.2761 57.3953 -169.5185 -55.3414 72.761 -48.5401 65.637 -166.2606 68.7623 -177.0606 -48.9581 -169.2831 -55.1383 72.931 -48.3228 65.822 -166.1087 69.0377 -176.8175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.3431999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055050 0.000000 6.883487 7.396367 0.000000 7.396045 6.890658 13.321203 0.000000 7.757187 8.063801 1.607674 14.370041 0.000000 8.063336 7.763588 14.367237 1.607736 15.409363 0.000000 7.328286 8.194429 1.495888 13.922557 2.508371 14.877984 0.000000 8.194341 7.335353 13.926547 1.495965 14.885158 2.508445 14.656297 0.000000 2.746953 3.568643 4.164650 9.721772 5.025390 10.586282 4.712775 10.412096 0.000000 3.568786 2.753508 9.722879 4.164845 10.589457 5.025543 10.410995 4.712862 5.881743 0.000000 4.154403 4.869264 2.753808 10.737938 3.876919 11.702295 3.348143 11.419808 1.532602 7.087303 0.000000 4.869189 4.161708 10.739477 2.753891 11.706188 3.876989 11.418463 3.348127 7.087587 1.532702 8.150634 0.000000 1.809086 3.001949 5.299204 8.376120 6.368206 9.233471 5.738855 9.167128 1.526850 4.762179 2.550316 5.839263 0.000000 3.002506 1.816861 8.380269 5.299346 9.239247 6.368314 9.169873 5.738889 4.765521 1.526772 5.842292 2.550373 3.751176 0.000000 5.293843 5.798560 1.820858 12.066219 2.482988 13.032013 2.678474 12.669026 2.551086 8.262041 1.523612 9.411667 3.912755 6.988030 0.000000 5.798344 5.300362 12.065467 1.820924 13.033826 2.483037 12.664807 2.678408 8.260313 2.551201 9.409502 1.523611 6.983250 3.912800 10.680738 0.000000 2.921487 4.063620 4.462632 10.237625 5.181368 10.967715 4.768760 10.990049 1.097682 6.358460 2.150666 7.646406 2.163090 5.423946 2.791457 8.691515 0.000000 2.932451 3.098813 4.440458 9.679581 5.035674 10.591419 5.251566 10.228121 1.097054 5.686534 2.144200 6.962422 2.165207 4.492219 2.734184 8.180336 1.763716 0.000000 3.098258 2.937279 9.676013 4.440946 10.589631 5.036147 10.222374 5.251894 5.682879 1.096987 6.958114 2.144491 4.486080 2.164972 8.177570 2.734613 6.011150 5.645479 0.000000 4.063939 2.926336 10.240493 4.463147 10.972930 5.181810 10.990657 4.769145 6.359165 1.097736 7.647262 2.150976 5.420850 2.162862 8.694760 2.791849 6.764878 6.015585 1.763577 0.000000 4.460474 5.532065 2.910587 10.982234 4.248628 11.888998 3.006597 11.779711 2.154295 7.518505 1.097695 8.508839 2.792057 6.373653 2.158493 9.702610 2.475573 3.048779 7.268628 8.170201 0.000000 4.439168 4.851674 2.927078 10.403253 4.141444 11.484092 3.757308 11.017200 2.157226 6.917580 1.097744 7.846747 2.748391 5.561338 2.153046 9.194925 3.055646 2.512597 6.925611 7.530777 1.757372 0.000000 5.532164 4.467879 10.987623 2.910646 11.897004 4.248644 11.782163 3.006605 7.521248 2.154270 8.511865 1.097552 6.372425 2.792049 9.708247 2.158356 8.171799 7.275337 3.048842 2.475791 8.963682 8.104730 0.000000 4.851201 4.446638 10.402941 2.927188 11.485875 4.141588 11.014068 3.757363 6.917066 2.157243 7.845528 1.097740 5.558163 2.748412 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6.851279 2.196211 4.422742 2.164354 8.096934 2.791138 6.044280 5.536138 0.000000 4.112549 3.046679 10.486453 4.500263 11.392279 4.930168 10.677040 4.608145 6.451677 1.106855 7.722277 2.190395 5.526322 2.169759 8.788623 2.767836 6.878693 6.053236 1.781921 0.000000 4.574817 5.667969 2.890571 11.095389 4.116673 12.302760 2.473461 11.278631 2.192964 7.545840 1.108226 8.477434 2.782690 6.498436 2.154717 9.647093 2.548201 3.111222 7.178662 8.252485 0.000000 4.565675 4.949063 3.111193 10.366621 4.598172 11.686083 3.405375 10.313526 2.187071 6.871674 1.108146 7.707770 2.781248 5.595668 2.179870 9.042020 3.102933 2.541198 6.760959 7.580333 1.783950 0.000000 5.667614 4.578979 11.113895 2.890807 12.334646 4.123113 11.271224 2.476690 7.559976 2.193067 8.491889 1.108118 6.502512 2.788183 9.675385 2.154976 8.264205 7.201815 3.111248 2.544403 8.991390 8.030674 0.000000 4.948910 4.564981 10.361018 3.115193 11.689496 4.599680 10.283412 3.417422 6.872647 2.187361 7.704854 1.108140 5.590711 2.778754 9.048700 2.179662 7.580612 6.769837 2.544556 3.102928 8.013485 7.258632 1.784387 0.000000 2.468679 3.203938 5.550668 8.017901 6.817915 9.245174 5.476841 8.173070 2.200540 4.509388 2.802751 5.363143 1.103568 3.489619 4.232547 6.586296 3.104028 2.554656 4.258556 5.320093 3.121484 2.581315 5.878792 4.934140 0.000000 2.411399 4.173059 5.486606 8.920055 6.534412 9.976727 5.025913 9.343897 2.200219 5.438368 2.851231 6.394169 1.106792 4.772487 4.248760 7.361371 2.517472 3.099757 4.845528 6.183761 2.635865 3.202097 7.111863 5.980565 1.793123 0.000000 3.209455 2.468929 8.022028 5.554555 9.260781 6.819875 8.157815 5.492754 4.517890 2.200901 5.368076 2.804002 3.492296 1.103613 6.601255 4.230578 5.329100 4.272679 2.554590 3.104148 5.872705 4.938561 3.129945 2.579257 2.782502 4.213349 0.000000 4.173913 2.411587 8.940781 5.491873 10.015392 6.546386 9.344288 5.036810 5.454027 2.200371 6.409280 2.852116 4.777482 1.106830 7.391605 4.251966 6.199695 4.868308 3.099527 2.517433 7.116241 5.993166 2.642078 3.197627 4.215539 5.671142 1.792910 0.000000 5.534096 6.156174 2.433262 12.641496 2.383490 13.679974 3.108218 12.676215 2.798851 8.670520 2.212980 9.849624 4.229572 7.516669 1.102571 11.049193 2.569187 3.129419 8.410425 9.116976 2.576371 3.122523 10.247025 9.620939 4.797914 4.473653 7.197376 7.959447 0.000000 5.715846 5.715309 2.466224 12.139164 2.996865 13.288447 3.713489 11.953146 2.953466 8.264284 2.226758 9.340536 4.355539 6.915749 1.102162 10.680125 3.304074 2.781418 8.231478 8.710603 3.103788 2.523194 9.556721 9.119381 4.557226 4.921409 6.586414 7.133532 1.809641 0.000000 6.133217 5.532373 12.633230 2.431903 13.681977 2.383416 12.641896 3.101748 8.660158 2.795637 9.838260 2.213306 7.495280 4.230204 11.050922 1.102633 9.102622 8.413261 3.118240 2.569637 10.218919 9.614903 2.578219 3.122514 7.180720 7.925478 4.797082 4.480629 11.418540 11.057276 0.000000 5.694928 5.712787 12.110798 2.466261 13.266585 2.989976 11.898941 3.713564 8.244419 2.952670 9.315482 2.226496 6.887677 4.352161 10.664755 1.102164 8.688327 8.224568 2.776018 3.309764 9.514273 9.099897 3.103539 2.521391 6.561767 7.092413 4.550047 4.921556 11.039635 10.835854 1.809484 0.000000 8.824496 9.382390 2.390754 15.646986 0.998744 16.828689 3.202629 15.597488 6.010140 11.847745 4.878736 12.904651 7.311299 10.597838 3.584832 14.177222 5.889157 6.319667 11.632399 12.356313 4.873832 5.375612 13.232627 12.556641 7.679992 7.375397 10.150444 10.931346 3.367172 3.887273 14.623841 14.172375 0.000000 9.359141 8.824930 15.641498 2.391148 16.831846 0.998732 15.558513 3.203033 11.839070 6.008144 12.896014 4.880868 10.577357 7.315449 14.182793 3.583566 12.340766 11.639427 6.308797 5.888776 13.203204 12.556856 4.879895 5.378269 10.137763 10.894888 7.683552 7.387848 14.624458 14.198213 3.366385 3.881626 17.744912 0.000000 0.9049056 0.0612654 0.0600655 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= 187 187 187 187 187 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 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= 51746 LenC2= 7811 LenP2D= 22816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.11D-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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2206.65563539022 -2205.76705787569 0.888577514527 -2206.73080269735 -0.963744821661 -2205.73597125119 0.994831446162 -2207.39800074806 -1.662029496872 -2207.41326755760 -0.015266809541 -2207.42049359168 -0.007226034082 -2207.42174693950 -0.001253347818 -2207.42209626269 -0.000349323192 -2207.42213435455 -0.000038091858 -2207.42213751914 -0.000003164586 -2207.42235058352 -0.000213064381 -2207.42235030192 0.000000281599 -2207.42235056941 -0.000000267492 -2207.42235085663 -0.000000287221 -2207.42235088986 -0.000000033233 -2207.42235089047 -0.000000000603 -2207.42235089042 0.000000000049 -2207.42235089049 -0.000000000069 -2207.42235089 19 2.202973652452e+03 -8.277592324800e+03 2.340243522768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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. -6.15727558e-04 -1.74653478e-02 -3.29491340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006315652 -0.065640220 0.022655311 -0.004005540 0.067212230 0.013343677 0.110627753 0.054935842 -0.092265954 -0.110718219 -0.064141524 -0.085876686 -0.075122911 0.072252470 0.062358815 0.074813984 -0.065299980 0.069797832 -0.053306512 -0.130187103 0.007218973 0.053681948 0.129910879 -0.006745246 -0.008924066 0.004504173 -0.001933430 0.008397507 -0.004619321 -0.001125609 0.001306305 -0.004058866 -0.006417536 -0.001247876 0.003250280 -0.006892086 -0.024891470 -0.000585400 -0.013161173 0.023324779 -0.000370457 -0.011243616 0.030669573 0.000082553 0.022762455 -0.030753158 0.002455029 0.022666882 0.000781154 -0.003347189 0.005796942 0.004294572 0.006328423 0.003411806 -0.004297789 -0.005902860 0.004022509 -0.000699912 0.003925143 0.005344498 -0.002226193 -0.007348660 -0.002239726 0.002625785 0.003773811 -0.006562475 0.002244125 0.007103746 -0.003051023 -0.002645765 -0.004449299 -0.006130127 0.003028829 0.004258821 -0.003868192 0.002246089 -0.007920867 -0.000078096 -0.003330635 -0.004667546 -0.003266629 -0.002205196 0.007894992 -0.000977486 -0.006889470 -0.003149021 0.003643507 -0.002855287 0.006090352 -0.000921350 0.006881305 0.003505743 0.003250097 0.002860953 -0.006134657 -0.000240455 -0.009527283 0.004896352 0.003105580 0.009546970 -0.004557869 0.003618009 0.130187103 0.035989775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2207.54525024743 -2207.54525709743 -0.000006850001 -2207.54524522905 0.000011868382 -2207.54525783897 -0.000012609925 -2207.54525846259 -0.000000623621 -2207.54525847717 -0.000000014572 -2207.54525847847 -0.000000001301 -2207.54525847865 -0.000000000184 -2207.54525847874 -0.000000000086 -2207.54525848 9 2.200241301378e+03 -8.169967989541e+03 2.288907639555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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. (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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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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|33 H 1S|2S|34 H 1S|2S 0.74115 1.22719 0.97968 1.00727 1.08602 0.91610 1.80028 1.78870 1.80281 0.21098 0.21349 0.21083 0.71689 0.55053 0.74748 0.68408 0.55688 0.72770 0.74115 1.22719 0.97968 1.00728 1.08602 0.91608 1.80029 1.78834 1.80316 0.21098 0.21361 0.21071 0.71693 0.54496 0.75286 0.68454 0.55661 0.72753 0.74128 1.22699 0.98198 1.00342 1.16724 0.77311 1.79401 1.79663 1.79653 0.21135 0.20946 0.21080 0.63934 0.69038 0.67382 0.48140 0.30500 0.53558 0.74128 1.22699 0.98198 1.00342 1.16721 0.77333 1.79402 1.79762 1.79553 0.21134 0.20936 0.21091 0.63953 0.70266 0.66134 0.48153 0.33617 0.50417 1.13265 0.85925 0.96208 0.96779 0.98217 1.31085 1.04124 0.29574 0.59475 0.45901 1.13265 0.85925 0.96207 0.96777 0.98350 1.31990 1.03085 0.29603 0.60017 0.45324 1.13287 0.85895 0.97934 1.02718 1.16877 0.87964 1.20345 0.49939 0.31097 0.50970 1.13287 0.85895 0.97933 1.02718 1.17004 0.90080 1.18103 0.50054 0.32188 0.49777 1.17431 0.81424 0.72618 0.60138 0.84811 0.91806 0.88814 0.03441 0.13456 0.13817 1.17431 0.81425 0.72621 0.60132 0.84857 0.92005 0.88586 0.03536 0.13366 0.13777 1.17427 0.81428 0.72188 0.62248 0.84914 0.92737 0.89246 0.03745 0.15072 0.13505 1.17427 0.81428 0.72191 0.62251 0.85033 0.92737 0.89127 0.03916 0.14919 0.13507 1.17439 0.81416 0.71767 0.79674 0.83430 0.92962 0.85760 0.13483 0.27043 0.19066 1.17439 0.81416 0.71765 0.79682 0.83448 0.93207 0.85476 0.13586 0.27781 0.18240 1.17440 0.81406 0.72533 0.78628 0.82709 0.93795 0.85904 0.09234 0.25035 0.20195 1.17440 0.81406 0.72538 0.78613 0.82625 0.94410 0.85370 0.09272 0.26549 0.18638 0.51049 0.26931 0.50986 0.26609 0.50984 0.26605 0.51049 0.26901 0.50450 0.24641 0.51211 0.28442 0.50458 0.24624 0.51213 0.28463 0.50953 0.22505 0.50714 0.21827 0.50955 0.22530 0.50712 0.21832 0.50241 0.18286 0.50870 0.22700 0.50238 0.18278 0.50868 0.22700 0.48172 0.16020 0.48173 0.16025 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 S S O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.031934 0.032080 0.761683 0.761597 -0.605523 -0.605429 -0.570254 -0.570376 -0.277565 -0.277352 -0.325092 -0.325356 -0.720402 -0.720385 -0.668789 -0.668603 0.220199 0.224054 0.224106 0.220500 0.249086 0.203467 0.249175 0.203245 0.265421 0.274586 0.265150 0.274561 0.314725 0.264301 0.314836 0.264317 0.358085 0.358015 0.00000 -2.02387114e-02 -3.06668391e-02 -5.74842297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0514 -0.0779 -1.4611 1.4641 -126.6151 -131.5622 -138.0004 -32.3865 1.6294 -0.4033 5.4442 0.4970 -5.9412 -32.3865 1.6294 -0.4033 -6.6675 -0.0900 -24.7101 7.7018 -3.6124 -24.0258 -7.1051 -1.2342 -0.3706 69.1124 -15948.4517 -615.8319 -1063.5942 -1617.6377 98.2721 -9.9366 -19.6373 8.8000 -12.9879 -3600.8273 -3670.0023 -301.2564 -1.6091 -9.8605 -72.2580 0 -2207.5452585 7.664E-9 1.395E-5 4.047606,0.3695198,-4.4171258,-24.07854,1.2114533,-0.29987 C01 [X(C8H18O4S4)] -0.0202387 -0.0306668 -0.5748423 @ -0.000001459 0.000008615 -0.000016194 0.000000448 -0.000023099 -0.000008099 0.000024795 0.000043072 0.000006860 -0.000041007 -0.000029591 0.000016783 -0.000003541 0.000000636 0.000029756 0.000007059 -0.000003528 0.000022665 0.000003779 -0.000027731 -0.000008332 -0.000005212 0.000038056 -0.000010226 -0.000013810 0.000001549 -0.000014084 0.000009784 -0.000009100 -0.000004861 0.000011481 0.000000693 0.000012805 -0.000011253 0.000002825 0.000008892 0.000022077 -0.000001831 0.000021857 -0.000021822 0.000010352 0.000019239 -0.000034282 -0.000004191 -0.000018649 0.000049624 -0.000001750 -0.000041129 0.000001128 -0.000005989 -0.000002150 0.000002510 0.000000442 0.000007072 0.000000202 -0.000005241 -0.000001579 -0.000000367 -0.000006327 0.000001657 -0.000001245 0.000007841 -0.000003487 -0.000001753 0.000002114 0.000000040 0.000001022 -0.000000834 0.000004472 0.000001480 0.000005236 -0.000003755 -0.000001646 0.000001460 -0.000005188 -0.000002049 0.000002660 -0.000010006 -0.000001031 0.000000562 0.000002497 0.000005420 -0.000002759 0.000002125 0.000003389 -0.000003630 0.000003651 0.000005721 0.000000048 0.000006552 -0.000005243 -0.000002186 0.000000113 -0.000005307 0.000000488 -0.000004483 -0.000002306 0.000006375 -0.000003960 0.000003415 -0.000005238 -0.000010857 288.3431999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036988 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H18O4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.3431999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13462.inp" -scrdir="/scratch/" chk=000036988-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036988 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000118 0.000041 0.110882 0.029390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.2738454207 228 504 228 81 81 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 0 288.3431999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269769 0.000000 7.092389 7.630138 0.000000 7.620350 7.093549 13.470752 0.000000 7.873485 8.409274 1.899783 14.764136 0.000000 8.384491 7.873367 14.755283 1.900047 15.907541 0.000000 7.033933 8.005549 1.639139 13.384596 2.896425 14.681456 0.000000 8.005212 7.039205 13.414611 1.639069 14.722317 2.896886 13.504810 0.000000 2.874499 3.650181 4.263183 9.866319 5.063437 10.896440 4.462094 9.979696 0.000000 3.642385 2.874969 9.866057 4.262428 10.907491 5.061244 9.960129 4.462130 5.923015 0.000000 4.276024 4.962895 2.850519 10.792680 4.020171 11.988172 3.053760 10.842894 1.551677 7.086483 0.000000 4.957509 4.276797 10.793450 2.851708 11.999792 4.022101 10.819384 3.057941 7.088662 1.551541 8.078758 0.000000 1.900180 3.208177 5.381186 8.583580 6.410994 9.646383 5.253439 8.844075 1.535072 4.841954 2.546541 5.899725 0.000000 3.208006 1.900603 8.592519 5.383771 9.669245 6.414396 8.834801 5.262439 4.850536 1.535052 5.906080 2.547111 3.966546 0.000000 5.412070 5.845432 1.942332 12.112928 2.662126 13.263950 2.823852 12.067906 2.539211 8.268305 1.528550 9.341259 3.900814 7.016538 0.000000 5.829033 5.410881 12.101497 1.942059 13.261633 2.660609 12.030219 2.822562 8.259293 2.537622 9.329606 1.528601 6.998076 3.900312 10.620222 0.000000 3.046537 4.123784 4.501848 10.482572 4.929494 11.374916 4.616089 10.691205 1.106869 6.451237 2.190788 7.722903 2.169966 5.535481 2.765937 8.776725 0.000000 3.030652 3.064524 4.653015 9.700104 5.348180 10.697977 5.177589 9.661093 1.107450 5.643318 2.196335 6.862804 2.164830 4.438117 2.797318 8.100006 1.781748 0.000000 3.053250 3.030584 9.688191 4.649729 10.693365 5.336355 9.632045 5.176471 5.634871 1.107414 6.851278 2.196211 4.422741 2.164353 8.096934 2.791138 6.044280 5.536138 0.000000 4.112549 3.046678 10.486452 4.500263 11.392278 4.930168 10.677040 4.608145 6.451676 1.106855 7.722277 2.190396 5.526322 2.169758 8.788623 2.767837 6.878693 6.053235 1.781921 0.000000 4.574816 5.667969 2.890571 11.095388 4.116673 12.302759 2.473462 11.278631 2.192963 7.545839 1.108226 8.477433 2.782690 6.498436 2.154717 9.647093 2.548200 3.111222 7.178661 8.252484 0.000000 4.565676 4.949063 3.111193 10.366621 4.598172 11.686083 3.405375 10.313526 2.187071 6.871674 1.108147 7.707770 2.781249 5.595668 2.179870 9.042020 3.102933 2.541198 6.760959 7.580333 1.783951 0.000000 5.667613 4.578979 11.113895 2.890806 12.334646 4.123112 11.271224 2.476690 7.559976 2.193067 8.491889 1.108118 6.502512 2.788184 9.675385 2.154976 8.264205 7.201815 3.111248 2.544404 8.991390 8.030674 0.000000 4.948909 4.564981 10.361017 3.115193 11.689495 4.599681 10.283411 3.417422 6.872646 2.187362 7.704854 1.108140 5.590710 2.778754 9.048700 2.179663 7.580612 6.769836 2.544556 3.102928 8.013484 7.258632 1.784387 0.000000 2.468679 3.203938 5.550668 8.017900 6.817914 9.245173 5.476842 8.173069 2.200540 4.509387 2.802751 5.363143 1.103568 3.489619 4.232547 6.586296 3.104029 2.554656 4.258556 5.320092 3.121484 2.581315 5.878792 4.934139 0.000000 2.411400 4.173060 5.486605 8.920055 6.534411 9.976727 5.025913 9.343897 2.200219 5.438368 2.851231 6.394169 1.106792 4.772488 4.248760 7.361372 2.517472 3.099758 4.845529 6.183761 2.635864 3.202097 7.111864 5.980565 1.793124 0.000000 3.209455 2.468929 8.022029 5.554555 9.260781 6.819874 8.157815 5.492753 4.517891 2.200901 5.368076 2.804001 3.492297 1.103613 6.601256 4.230578 5.329101 4.272679 2.554589 3.104147 5.872705 4.938562 3.129945 2.579256 2.782502 4.213350 0.000000 4.173912 2.411586 8.940781 5.491872 10.015392 6.546385 9.344288 5.036809 5.454028 2.200371 6.409280 2.852116 4.777482 1.106830 7.391606 4.251966 6.199695 4.868308 3.099526 2.517432 7.116241 5.993166 2.642077 3.197626 4.215539 5.671143 1.792909 0.000000 5.534096 6.156174 2.433262 12.641495 2.383491 13.679973 3.108218 12.676215 2.798851 8.670519 2.212980 9.849624 4.229572 7.516668 1.102571 11.049193 2.569186 3.129419 8.410424 9.116975 2.576372 3.122524 10.247025 9.620939 4.797914 4.473652 7.197376 7.959447 0.000000 5.715846 5.715309 2.466224 12.139164 2.996865 13.288446 3.713489 11.953145 2.953466 8.264284 2.226758 9.340536 4.355539 6.915749 1.102162 10.680126 3.304073 2.781418 8.231478 8.710603 3.103789 2.523194 9.556721 9.119380 4.557226 4.921409 6.586414 7.133533 1.809641 0.000000 6.133216 5.532372 12.633230 2.431904 13.681976 2.383416 12.641896 3.101749 8.660158 2.795637 9.838259 2.213307 7.495280 4.230203 11.050923 1.102633 9.102622 8.413261 3.118240 2.569637 10.218918 9.614902 2.578219 3.122515 7.180719 7.925478 4.797081 4.480629 11.418539 11.057275 0.000000 5.694927 5.712787 12.110797 2.466261 13.266585 2.989976 11.898941 3.713565 8.244418 2.952670 9.315481 2.226496 6.887676 4.352161 10.664755 1.102164 8.688327 8.224568 2.776017 3.309764 9.514272 9.099897 3.103539 2.521392 6.561766 7.092413 4.550046 4.921555 11.039635 10.835854 1.809484 0.000000 8.824497 9.382391 2.390755 15.646986 0.998745 16.828689 3.202629 15.597488 6.010140 11.847745 4.878737 12.904651 7.311299 10.597839 3.584832 14.177222 5.889157 6.319668 11.632399 12.356313 4.873833 5.375612 13.232628 12.556641 7.679993 7.375397 10.150445 10.931346 3.367173 3.887274 14.623841 14.172375 0.000000 9.359141 8.824929 15.641498 2.391148 16.831845 0.998733 15.558512 3.203033 11.839070 6.008144 12.896013 4.880868 10.577357 7.315449 14.182793 3.583566 12.340766 11.639427 6.308796 5.888776 13.203203 12.556856 4.879895 5.378269 10.137762 10.894889 7.683551 7.387848 14.624457 14.198212 3.366385 3.881626 17.744912 0.000000 C8H18O4S4 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 0 288.3431999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)(15,16)/CRV:10.1,12.1,15.3,16.3/rA:34SSS3S3OOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;;;s9;s10;s1s9;s2s10;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9049057 0.0612654 0.0600655 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= 51746 LenC2= 7811 LenP2D= 22816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.11D-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= 187 187 187 187 188 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2206.64252796841 -2206.70402663627 -0.061498667863 -2202.27500333663 4.429023299639 -2206.92127399346 -4.646270656832 -2207.35134376621 -0.430069772744 -2207.24016392073 0.111179845475 -2207.34345812010 -0.103294199368 -2207.54277150503 -0.199313384935 -2207.54049405364 0.002277451395 -2207.54470587562 -0.004211821987 -2207.54486315575 -0.000157280120 -2207.54492913741 -0.000065981664 -2207.54498760943 -0.000058472016 -2207.54506582703 -0.000078217599 -2207.54511920896 -0.000053381934 -2207.54512447589 -0.000005266935 -2207.54526294361 -0.000138467716 -2207.54526322672 -0.000000283106 -2207.54526238062 0.000000846098 -2207.54526327092 -0.000000890304 -2207.54526331724 -0.000000046317 -2207.54526331958 -0.000000002337 -2207.54526331977 -0.000000000197 -2207.54526331979 -0.000000000021 -2207.54526331978 0.000000000013 -2207.54526332 25 2.200241294325e+03 -8.169968098329e+03 2.288907695263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789305. 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= 1.19D-14 1.00D-09 XBig12= 4.28D+02 9.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.00D+02 5.28D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.77D+00 1.72D-01. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.77D-03 6.09D-03. 64 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D-07 2.96D-05. 7 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.20D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.35D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.173 0.052 147.673 -8.257 0.130 155.519 372.259 1.242 335.903 -5.117 1.048 416.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1625.400S Thu May 4 17:51:45 2017 -88.22373 -88.22368 -88.10778 -88.10778 -18.78886 -18.78877 -18.76533 -18.76527 -9.94303 -9.94295 -9.94024 -9.94022 -9.91862 -9.91858 -9.91477 -9.91472 -7.81837 -7.81832 -7.70668 -7.70667 -5.83972 -5.83967 -5.83709 -5.83704 -5.83101 -5.83096 -5.73130 -5.73127 -5.72564 -5.72563 -5.71484 -5.71483 -0.93968 -0.93960 -0.89309 -0.89304 -0.76329 -0.75586 -0.73387 -0.71458 -0.67985 -0.65694 -0.62253 -0.59665 -0.56324 -0.54582 -0.54237 -0.52877 -0.45810 -0.45774 -0.44710 -0.44335 -0.41861 -0.41766 -0.41597 -0.41075 -0.39336 -0.38237 -0.36837 -0.36583 -0.36350 -0.35928 -0.34568 -0.34039 -0.33938 -0.33453 -0.33000 -0.32583 -0.31797 -0.30686 -0.30631 -0.29804 -0.28266 -0.25829 -0.25821 -0.24776 -0.24771 -0.21755 -0.21547 -0.21252 -0.20923 -0.10802 -0.10798 -0.10210 -0.02657 -0.02607 -0.02025 -0.02002 0.00020 0.00501 0.05318 0.05409 0.06628 0.07928 0.08482 0.09992 0.10940 0.12196 0.12319 0.12920 0.13239 0.13779 0.15415 0.15948 0.16501 0.16853 0.17483 0.18000 0.19234 0.19310 0.19584 0.19962 0.22411 0.22422 0.23716 0.23847 0.26848 0.27289 0.27814 0.27922 0.29317 0.29731 0.30420 0.31215 0.32122 0.34413 0.35020 0.37209 0.38979 0.39929 0.40721 0.41799 0.41923 0.42075 0.43059 0.45178 0.45461 0.46592 0.47399 0.48319 0.50681 0.51396 0.52911 0.53077 0.54433 0.54668 0.57400 0.58166 0.60427 0.60928 0.63230 0.63708 0.64527 0.65601 0.67233 0.68098 0.69711 0.70434 0.74109 0.74368 0.76270 0.76275 0.78343 0.83317 0.84387 0.84593 0.86388 0.87939 0.89201 0.90905 0.94161 0.95063 0.96406 0.97863 0.98294 0.99046 0.99847 1.02057 1.03841 1.04811 1.09353 1.10278 1.13400 1.14279 1.14520 1.14727 1.17050 1.17269 1.19998 1.20411 1.29029 1.29160 1.37966 1.38004 1.53021 1.53248 5.02320 5.02323 5.06270 5.06294 5.07599 5.07699 5.08205 5.12803 5.12834 5.16477 5.18650 5.20710 7.26182 7.26990 7.35915 7.38387 22.46827 22.47085 22.55939 22.56158 22.61293 22.61517 22.64780 22.64895 41.35216 41.35242 41.42674 41.42693 191.48040 191.49140 191.59165 191.60907 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 S S O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.031854 0.032150 0.761652 0.761634 -0.605523 -0.605429 -0.570250 -0.570379 -0.277514 -0.277346 -0.325034 -0.325447 -0.720363 -0.720430 -0.668776 -0.668645 0.220178 0.224040 0.224115 0.220511 0.249061 0.203449 0.249214 0.203268 0.265411 0.274583 0.265161 0.274560 0.314722 0.264295 0.314849 0.264328 0.358086 0.358014 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 S S S O O O O C C C C C C C C 0.031854 0.032150 0.761652 0.761634 -0.247436 -0.247415 -0.570250 -0.570379 0.166704 0.167280 0.127476 0.127035 -0.180370 -0.180709 -0.089758 -0.089468 0.00000 2.01803239e-02 -5.75504333e-01 1.11058410e-02 2.71172819e+02 5.21071972e-02 1.47672956e+02 -8.25670276e+00 1.29619676e-01 1.55519064e+02 -1.3915 -0.0029 -0.0025 0.0021 4.8442 7.9595 11.5298 13.4086 19.5610 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 11.1808 13.0164 19.2916 31.1303 35.8656 42.8635 46.8082 74.3100 87.9783 95.1817 116.8657 121.4584 124.0028 159.6176 174.1733 198.3425 204.2417 216.8223 233.4061 263.7961 265.6448 307.9500 308.5466 321.6599 327.5137 350.2085 350.6601 410.9653 413.9761 415.8346 519.0288 519.5478 605.8166 606.5851 667.7972 671.2381 742.0841 743.1560 768.5715 769.1200 860.6480 861.2348 883.5294 884.5351 1015.0372 1015.1966 1027.4972 1027.6905 1031.5882 1034.4740 1043.8565 1044.0069 1081.3590 1082.2278 1090.7425 1092.6076 1205.2930 1208.2922 1224.0329 1224.8989 1243.7373 1249.8869 1286.6460 1287.9578 1298.3223 1298.9418 1312.9203 1317.4575 1349.6044 1350.5618 1425.1200 1426.0890 1427.4188 1429.2396 1468.3182 1468.5544 1483.1174 1483.3981 2977.1519 2977.7782 2990.6737 2990.9991 3005.0770 3005.6003 3029.8663 3030.5136 3036.8996 3037.0732 3054.0036 3054.4887 3084.5120 3085.0081 3125.9086 3125.9357 3505.5399 3505.7536 7.0847 10.4866 7.8653 6.6515 4.7005 5.9052 3.4512 6.4188 5.1306 2.5126 2.3128 2.0348 2.1180 2.4846 6.9692 5.6435 5.5488 5.9698 3.5647 4.9685 5.0396 1.3126 1.3114 4.6168 5.2376 4.5565 4.5394 5.2310 5.4293 17.2066 14.3223 14.3379 5.3116 5.2942 5.0305 5.2339 1.0924 1.0949 1.2010 1.2054 3.0640 3.2225 2.0596 1.9851 1.5918 1.5676 3.1420 3.2674 1.4425 1.4364 2.2214 2.2088 2.7446 2.7659 1.0712 1.0746 1.1708 1.1719 1.3781 1.3801 1.2092 1.2070 1.1517 1.1526 1.0679 1.0685 1.2848 1.2813 1.4319 1.4340 1.1008 1.1019 1.0929 1.0918 1.0740 1.0742 1.0950 1.0952 1.0589 1.0590 1.0595 1.0595 1.0580 1.0584 1.1007 1.1004 1.0570 1.0573 1.1036 1.1035 1.1065 1.1058 1.1090 1.1090 1.0668 1.0668 0.0005 0.0010 0.0017 0.0038 0.0036 0.0064 0.0045 0.0209 0.0234 0.0134 0.0186 0.0177 0.0192 0.0373 0.1246 0.1308 0.1364 0.1654 0.1144 0.2037 0.2095 0.0733 0.0736 0.2814 0.3310 0.3293 0.3289 0.5205 0.5482 1.7530 2.2732 2.2803 1.1486 1.1477 1.3218 1.3894 0.3544 0.3563 0.4180 0.4201 1.3372 1.4083 0.9473 0.9151 0.9663 0.9519 1.9544 2.0332 0.9044 0.9057 1.4261 1.4185 1.8909 1.9087 0.7509 0.7558 1.0021 1.0080 1.2165 1.2200 1.1021 1.1110 1.1233 1.1265 1.0606 1.0622 1.3049 1.3103 1.5367 1.5411 1.3173 1.3204 1.3120 1.3141 1.3643 1.3650 1.4191 1.4199 5.5300 5.5326 5.5831 5.5846 5.6290 5.6332 5.9532 5.9544 5.7438 5.7461 6.0648 6.0659 6.2026 6.2006 6.3848 6.3848 7.7243 7.7253 2.3286 0.4295 3.5502 0.5632 3.6514 0.1106 3.6705 3.3216 0.1579 0.0150 1.3729 0.6448 1.5907 0.0060 0.3427 3.6036 8.0845 0.0057 12.8939 12.1048 0.0639 169.6192 90.5632 32.9178 6.7584 33.0120 6.1722 4.5791 4.6515 0.0112 80.0764 50.5454 1.4298 2.5723 1.4047 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