Gaussian 09 GINC-KIMIK2070 CBGUSER 000126880 EM64L-G09RevD.01 7-Jul-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 318.3060999999998 0 1 AuxInfo=1/0/N:19,22,21,20,18,16,13,15,8,12,14,11,7,9,10,17,6,3,4,5,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:45SSO1OO1NCCCC3C3CCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s7;s8;s1s7;s9;s11;s2s13;s11;s4s5s9;s14;s14;s16;s18s20;s2;s7;s8;s8;s9;s12;s12;s6;s13;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s1;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11214.inp" -scrdir="/scratch/" chk=000126880.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 000126880 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 19 20 20 21 22 22 22 12 41 15 22 10 17 42 17 9 10 29 8 10 12 23 11 24 25 13 17 26 14 16 27 28 15 30 31 18 19 32 33 20 34 21 35 36 37 38 21 39 40 43 44 45 1.8215 1.3411 1.817 1.8072 1.2295 1.3548 0.9809 1.2262 1.4445 1.3873 1.016 1.5448 1.5344 1.5422 1.0993 1.5093 1.0966 1.0986 1.5349 1.5215 1.0978 1.3949 1.3949 1.0956 1.0953 1.5305 1.0981 1.0968 1.3949 1.4936 1.0949 1.0942 1.3949 1.0859 1.395 1.0867 1.096 1.0948 1.0941 1.3947 1.0861 1.0862 1.0932 1.0923 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 15 17 9 9 10 8 8 8 10 10 12 7 7 7 11 11 24 6 6 6 13 13 17 3 3 6 8 8 14 1 1 1 7 7 27 9 9 9 15 15 30 11 11 18 2 2 2 13 13 32 11 11 20 4 4 5 14 14 21 14 14 14 36 36 37 16 16 21 18 18 20 2 2 2 43 43 44 1 2 4 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 22 42 10 29 29 10 12 23 12 23 23 11 24 25 24 25 25 13 17 26 17 26 26 6 7 7 14 16 16 7 27 28 27 28 28 15 30 31 30 31 31 18 19 19 13 32 33 32 33 33 20 34 34 5 9 9 21 35 35 36 37 38 37 38 38 21 39 39 20 40 40 43 44 45 44 45 45 96.4787 98.3006 111.9497 122.8325 117.851 119.2979 110.4305 114.5901 107.3845 111.0246 107.1087 105.8632 114.008 109.6719 110.6563 109.6332 108.5251 103.8528 111.6509 112.3514 106.6245 112.125 108.215 105.4361 124.6743 122.6998 112.6256 120.9612 119.0409 119.998 114.8111 106.9665 108.007 109.6844 109.7921 107.2872 113.611 109.0617 107.6869 109.7725 109.6387 106.8305 119.9973 120.9741 119.0286 110.3628 107.3681 109.4748 109.8869 112.2238 107.3637 120.0065 121.1677 118.8215 122.2589 114.4848 123.2029 119.996 120.9591 119.0449 111.4367 110.5563 111.3592 107.125 106.5364 109.6606 119.9956 120.0116 119.9926 120.0067 120.0033 119.9899 110.7142 111.1231 108.8738 109.8232 108.1978 108.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 41 41 41 22 22 22 15 15 15 42 42 10 10 10 29 29 29 9 9 29 29 10 10 10 12 12 12 23 23 23 8 8 12 12 23 23 8 8 8 10 10 10 23 23 23 7 7 24 24 25 25 6 6 6 17 17 17 26 26 26 6 6 13 13 26 26 8 8 16 16 8 8 14 14 9 9 9 30 30 30 31 31 31 11 11 19 19 11 11 11 18 18 18 11 11 34 34 14 14 35 35 16 16 39 39 1 1 1 2 2 2 2 2 2 4 4 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 12 12 12 15 15 15 22 22 22 17 17 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 27 28 13 32 33 43 44 45 5 9 13 17 26 13 17 26 3 7 3 7 11 24 25 11 24 25 11 24 25 3 6 3 6 3 6 1 27 28 1 27 28 1 27 28 14 16 14 16 14 16 15 30 31 15 30 31 15 30 31 4 5 4 5 4 5 18 19 18 19 20 34 20 34 2 32 33 2 32 33 2 32 33 21 35 21 35 36 37 38 36 37 38 21 39 21 39 20 40 20 40 18 40 18 40 -179.6417 -57.7023 57.5025 -78.4012 161.846 45.5971 -55.6098 66.718 -174.4344 1.0179 178.4388 88.1759 -144.8571 -29.8262 -90.2436 36.7234 151.7543 0.0102 -179.7873 178.4078 -1.3897 75.1402 -161.5036 -47.5176 -158.5961 -35.2398 78.7462 -41.3206 82.0357 -163.9783 33.7848 -146.4131 -94.4512 85.3509 150.4169 -29.781 -64.9644 174.583 56.9273 60.9912 -59.4614 -177.1171 176.8952 56.4427 -61.2131 89.9882 -89.9986 -33.3891 146.6241 -146.1966 33.8167 68.9455 -53.8506 -169.4276 -58.1442 179.0597 63.4827 -174.0102 63.1938 -52.3833 -2.8418 174.5516 123.8709 -58.7357 -118.5921 58.8013 -179.997 -0.0304 -0.0104 179.9563 179.9938 -0.7674 0.0069 179.2457 -179.7175 -61.4973 57.8844 -57.3132 60.9069 -179.7113 59.7494 177.9695 -62.6487 0.007 -179.9317 -179.9603 0.101 -172.8827 68.0988 -54.0745 7.0843 -111.9342 125.8924 0.0 179.8287 -179.2566 0.572 -0.0001 -179.9507 179.9398 -0.0108 -0.0034 179.9472 -179.8321 0.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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 45 45 45 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= 17391 NPrTT= 85607 LenC2= 14602 LenP2D= 44214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00242 0.00268 0.00297 0.00312 0.00354 0.00423 0.00446 0.00575 0.00680 0.00798 0.01049 0.01330 0.01579 0.01669 0.01878 0.02150 0.02156 0.02156 0.02157 0.02159 0.02167 0.02192 0.02290 0.03416 0.03629 0.03773 0.03965 0.04172 0.04573 0.04713 0.04865 0.05054 0.05149 0.05352 0.05364 0.05520 0.05644 0.06031 0.06496 0.07075 0.07229 0.08339 0.09111 0.09726 0.10261 0.11156 0.11556 0.12251 0.12800 0.13704 0.13831 0.14724 0.15126 0.15900 0.15988 0.15999 0.16000 0.16000 0.16001 0.16008 0.16013 0.16065 0.16090 0.16174 0.17556 0.17923 0.18687 0.19405 0.21092 0.21612 0.22007 0.22028 0.22285 0.22522 0.22724 0.23644 0.24434 0.24563 0.24738 0.24975 0.25050 0.25283 0.25368 0.25586 0.25884 0.26399 0.27723 0.28200 0.28574 0.29319 0.29362 0.30095 0.30714 0.32521 0.33507 0.33773 0.33853 0.33908 0.33954 0.34082 0.34133 0.34147 0.34194 0.34242 0.34270 0.34315 0.34357 0.34395 0.34439 0.34541 0.35135 0.35227 0.35267 0.35379 0.37381 0.39555 0.42519 0.42582 0.44951 0.46331 0.46476 0.46514 0.47554 0.50065 0.50350 0.51032 0.84933 0.92156 RFO step: Lambda=-5.18849708D-08. 1 2 3 0.00188457 0.00000141 0.00000000 0.00000074 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.60382 2.62071 3.57127 3.56072 2.39828 2.66139 1.87979 2.35639 2.77633 2.61142 1.93121 2.94296 2.92894 2.92919 2.09920 2.88127 2.08915 2.08526 2.96303 2.87715 2.09466 2.70220 2.68035 2.08581 2.08451 2.90338 2.08437 2.08858 2.67936 2.87562 2.08505 2.08987 2.66929 2.07069 2.67037 2.07340 2.08539 2.09248 2.09209 2.66928 2.07080 2.07121 2.08290 2.08051 2.08112 1.66193 1.73839 1.91316 2.10618 2.05694 2.11869 1.93290 1.97184 1.89569 1.92965 1.88156 1.84780 1.96823 1.88671 1.88048 1.93025 1.92092 1.87406 1.97519 1.95089 1.88870 1.91874 1.85034 1.87418 2.12096 2.15369 2.00823 2.11498 2.08763 2.08051 1.93074 1.88165 1.89162 1.93907 1.91131 1.90858 1.97700 1.87172 1.87144 1.91680 1.93630 1.88721 2.07544 2.12229 2.08533 1.96966 1.81966 1.87557 1.93122 1.95966 1.90154 2.11630 2.06667 2.10015 2.12954 1.96670 2.18658 2.11983 2.07721 2.08613 1.93516 1.94790 1.95963 1.87635 1.87635 1.86425 2.08810 2.09471 2.10037 2.08618 2.09511 2.10189 1.92284 1.94087 1.85310 1.92538 1.91059 1.90957 3.09382 -1.06594 0.99817 -1.27188 2.91462 0.89800 -0.96906 1.17129 -3.03625 -0.02120 -3.13533 1.28393 -2.82151 -0.76125 -1.91335 0.26440 2.32465 0.04064 -3.07520 -3.04327 0.12407 1.41428 -2.72937 -0.70913 -2.69338 -0.55384 1.46639 -0.64879 1.49075 -2.77220 0.30423 -2.86366 -1.89507 1.22023 2.37588 -0.79201 -1.17598 3.01797 0.90783 1.00131 -1.08792 3.08512 3.03459 0.94536 -1.16478 1.51025 -1.61942 -0.60471 2.54881 -2.67258 0.48094 1.03160 -1.08610 -3.10952 -1.16347 3.00201 0.97860 3.09916 0.98146 -1.04195 -0.12280 3.04732 2.08602 -1.02705 -2.19172 0.97840 -3.12625 0.03300 0.00346 -3.12047 3.12519 -0.00492 -0.00471 -3.13482 3.11646 -1.13534 0.99343 -1.07457 0.95681 3.08558 1.01075 3.04213 -1.11229 0.00001 -3.13589 3.12432 -0.01158 -3.10261 1.08925 -1.00339 0.05675 -2.03458 2.15597 0.00241 3.14047 3.13230 -0.01283 -0.00233 -3.13952 3.13354 -0.00365 0.00112 3.13830 -3.13692 0.00025 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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-0.00005 0.00009 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00011 -0.00003 -0.00007 0.00000 0.00009 -0.00010 0.00014 -0.00007 0.00012 -0.00033 0.00020 -0.00004 0.00011 -0.00009 -0.00012 -0.00002 0.00007 0.00004 -0.00009 0.00005 0.00002 -0.00007 0.00004 0.00006 0.00005 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00010 -0.00005 0.00005 -0.00016 0.00000 0.00007 -0.00006 -0.00002 0.00007 0.00012 -0.00013 0.00003 -0.00001 0.00004 -0.00003 0.00010 0.00014 -0.00007 0.00011 -0.00013 -0.00015 0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00018 -0.00010 0.00020 -0.00007 0.00006 -0.00033 -0.00036 -0.00035 -0.00020 0.00000 0.00050 0.00037 0.00049 0.00032 0.00020 0.00031 0.00036 0.00045 0.00054 0.00063 -0.00055 -0.00057 -0.00063 -0.00094 -0.00096 -0.00102 -0.00095 -0.00097 -0.00103 0.00139 0.00131 0.00163 0.00154 0.00174 0.00165 -0.00025 -0.00015 -0.00013 -0.00038 -0.00028 -0.00026 -0.00033 -0.00024 -0.00021 0.00003 -0.00008 0.00008 -0.00003 0.00000 -0.00011 0.00055 0.00045 0.00039 0.00061 0.00051 0.00045 0.00055 0.00046 0.00040 0.00008 0.00029 -0.00006 0.00015 -0.00001 0.00019 -0.00015 -0.00012 -0.00004 -0.00001 0.00014 0.00011 0.00003 0.00000 0.00075 0.00106 0.00087 0.00076 0.00107 0.00088 0.00080 0.00111 0.00091 0.00002 0.00003 -0.00001 0.00000 0.00014 0.00013 0.00017 0.00017 0.00016 0.00020 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 3.60381 2.62081 3.57126 3.56070 2.39828 2.66148 1.87983 2.35640 2.77629 2.61150 1.93121 2.94290 2.92889 2.92928 2.09920 2.88125 2.08917 2.08524 2.96304 2.87713 2.09468 2.70225 2.68037 2.08582 2.08454 2.90340 2.08439 2.08856 2.67936 2.87565 2.08505 2.08989 2.66929 2.07069 2.67036 2.07341 2.08539 2.09249 2.09209 2.66928 2.07080 2.07121 2.08291 2.08052 2.08114 1.66181 1.73836 1.91309 2.10618 2.05703 2.11859 1.93303 1.97177 1.89581 1.92931 1.88176 1.84777 1.96835 1.88663 1.88036 1.93023 1.92099 1.87410 1.97509 1.95094 1.88872 1.91867 1.85039 1.87424 2.12101 2.15366 2.00821 2.11500 2.08764 2.08049 1.93084 1.88160 1.89166 1.93891 1.91131 1.90864 1.97695 1.87170 1.87150 1.91692 1.93617 1.88724 2.07542 2.12233 2.08530 1.96976 1.81980 1.87550 1.93133 1.95953 1.90139 2.11632 2.06664 2.10016 2.12954 1.96665 2.18663 2.11985 2.07717 2.08614 1.93513 1.94791 1.95963 1.87636 1.87638 1.86421 2.08810 2.09469 2.10039 2.08617 2.09511 2.10190 1.92284 1.94090 1.85313 1.92534 1.91060 1.90955 3.09381 -1.06612 0.99807 -1.27168 2.91454 0.89806 -0.96939 1.17093 -3.03660 -0.02140 -3.13533 1.28443 -2.82113 -0.76076 -1.91303 0.26459 2.32496 0.04100 -3.07475 -3.04273 0.12470 1.41373 -2.72994 -0.70976 -2.69432 -0.55480 1.46538 -0.64974 1.48978 -2.77323 0.30562 -2.86235 -1.89344 1.22177 2.37762 -0.79036 -1.17623 3.01782 0.90770 1.00093 -1.08820 3.08487 3.03426 0.94512 -1.16499 1.51028 -1.61949 -0.60463 2.54878 -2.67257 0.48084 1.03214 -1.08565 -3.10912 -1.16286 3.00253 0.97905 3.09971 0.98192 -1.04156 -0.12272 3.04761 2.08596 -1.02690 -2.19173 0.97860 -3.12640 0.03289 0.00342 -3.12048 3.12533 -0.00481 -0.00468 -3.13482 3.11721 -1.13428 0.99430 -1.07381 0.95789 3.08646 1.01155 3.04324 -1.11137 0.00003 -3.13586 3.12431 -0.01158 -3.10247 1.08938 -1.00321 0.05691 -2.03442 2.15617 0.00240 3.14049 3.13232 -0.01278 -0.00232 -3.13953 3.13354 -0.00367 0.00112 3.13831 -3.13696 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.008894 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279423e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 19 20 20 21 22 22 22 12 41 15 22 10 17 42 17 9 10 29 8 10 12 23 11 24 25 13 17 26 14 16 27 28 15 30 31 18 19 32 33 20 34 21 35 36 37 38 21 39 40 43 44 45 1.9071 1.3868 1.8898 1.8843 1.2691 1.4083 0.9947 1.2469 1.4692 1.3819 1.022 1.5573 1.5499 1.5501 1.1109 1.5247 1.1055 1.1035 1.568 1.5225 1.1084 1.4299 1.4184 1.1038 1.1031 1.5364 1.103 1.1052 1.4179 1.5217 1.1034 1.1059 1.4125 1.0958 1.4131 1.0972 1.1035 1.1073 1.1071 1.4125 1.0958 1.096 1.1022 1.101 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 15 17 9 9 10 8 8 8 10 10 12 7 7 7 11 11 24 6 6 6 13 13 17 3 3 6 8 8 14 1 1 1 7 7 27 9 9 9 15 15 30 11 11 18 2 2 2 13 13 32 11 11 20 4 4 5 14 14 21 14 14 14 36 36 37 16 16 21 18 18 20 2 2 2 43 43 44 1 2 4 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 22 42 10 29 29 10 12 23 12 23 23 11 24 25 24 25 25 13 17 26 17 26 26 6 7 7 14 16 16 7 27 28 27 28 28 15 30 31 30 31 31 18 19 19 13 32 33 32 33 33 20 34 34 5 9 9 21 35 35 36 37 38 37 38 38 21 39 39 20 40 40 43 44 45 44 45 45 95.2214 99.6025 109.616 120.6752 117.8538 121.3919 110.7469 112.9779 108.6151 110.5606 107.8053 105.8714 112.7714 108.1007 107.7436 110.5953 110.0608 107.3755 113.1698 111.7778 108.2145 109.9355 106.0169 107.3825 121.5221 123.3972 115.0632 121.1794 119.6124 119.2047 110.6234 107.8105 108.3816 111.1005 109.5102 109.3535 113.2739 107.2419 107.2255 109.8246 110.9416 108.1291 118.9137 121.5982 119.4804 112.8529 104.2588 107.4622 110.6508 112.2805 108.9501 121.2552 118.4117 120.3298 122.0137 112.6835 125.2821 121.4572 119.0155 119.5265 110.8763 111.6063 112.2783 107.507 107.5067 106.8136 119.6391 120.018 120.3426 119.5295 120.0408 120.4292 110.1708 111.2038 106.1748 110.316 109.469 109.4101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 41 41 41 22 22 22 15 15 15 42 42 10 10 10 29 29 29 9 9 29 29 10 10 10 12 12 12 23 23 23 8 8 12 12 23 23 8 8 8 10 10 10 23 23 23 7 7 24 24 25 25 6 6 6 17 17 17 26 26 26 6 6 13 13 26 26 8 8 16 16 8 8 14 14 9 9 9 30 30 30 31 31 31 11 11 19 19 11 11 11 18 18 18 11 11 34 34 14 14 35 35 16 16 39 1 1 1 2 2 2 2 2 2 4 4 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 12 12 12 15 15 15 22 22 22 17 17 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 27 28 13 32 33 43 44 45 5 9 13 17 26 13 17 26 3 7 3 7 11 24 25 11 24 25 11 24 25 3 6 3 6 3 6 1 27 28 1 27 28 1 27 28 14 16 14 16 14 16 15 30 31 15 30 31 15 30 31 4 5 4 5 4 5 18 19 18 19 20 34 20 34 2 32 33 2 32 33 2 32 33 21 35 21 35 36 37 38 36 37 38 21 39 21 39 20 40 20 40 18 40 18 177.263 -61.0738 57.1911 -72.8735 166.9953 51.4518 -55.5232 67.1097 -173.9645 -1.2149 -179.6414 73.5637 -161.6606 -43.6166 -109.6269 15.1489 133.1928 2.3285 -176.1959 -174.3668 7.1089 81.0323 -156.3812 -40.6301 -154.3195 -31.7329 84.0182 -37.1729 85.4137 -158.8352 17.4311 -164.0756 -108.5793 69.9141 136.1279 -45.3788 -67.3787 172.917 52.0149 57.371 -62.3333 176.7645 173.8695 54.1652 -66.737 86.5307 -92.7858 -34.6475 146.036 -153.1275 27.556 59.1062 -62.2292 -178.1622 -66.662 172.0027 56.0697 177.5689 56.2336 -59.6994 -7.0359 174.5985 119.5202 -58.8454 -125.576 56.0584 -179.1212 1.891 0.198 -178.7897 179.06 -0.2818 -0.27 -179.6119 178.5603 -65.0501 56.9194 -61.5684 54.8212 176.7908 57.9115 174.3012 -63.7293 0.0006 -179.6732 179.0102 -0.6636 -177.7664 62.4093 -57.4899 3.2514 -116.5728 123.528 0.1382 179.9356 179.4675 -0.7351 -0.1334 -179.8812 179.5388 -0.209 0.0644 179.8112 -179.7324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 318.3060999999998 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3.016944 7.116920 4.945299 2.576931 4.317645 8.096769 1.521711 8.401638 3.865731 7.891651 2.539587 0.000000 6.983936 9.923682 4.503962 7.338792 8.035573 5.613089 4.667391 3.853983 6.315381 4.725657 2.466998 6.162989 7.405640 2.849283 8.448420 1.412528 7.204599 2.441237 4.370489 0.000000 7.675261 10.875895 5.569693 7.822880 8.800899 6.326007 5.167823 4.371387 7.181814 5.533500 2.847040 6.594525 8.385583 2.469480 9.304548 2.442104 7.918977 1.413099 3.851642 1.412521 0.000000 6.734333 1.884252 6.525330 5.746505 4.705647 5.752820 7.659973 8.814391 4.783573 6.511346 9.761761 7.357294 3.428060 10.869173 2.882685 9.750862 4.889222 11.827779 11.244369 10.816902 11.813407 0.000000 3.807659 6.935203 3.248941 4.412897 6.076790 2.636534 1.110850 2.182605 4.075352 2.165460 2.643208 2.139737 5.053424 3.062139 5.313176 3.592469 4.854706 4.192854 3.164411 4.601011 4.850392 8.161283 0.000000 3.379291 7.937798 3.847224 6.899645 8.255046 4.616521 2.171945 1.105530 5.923909 3.463796 2.175498 2.620991 6.471010 2.743676 6.747397 3.397608 7.074917 4.127707 2.666093 4.594977 4.887521 9.455814 2.668793 0.000000 3.122896 7.088616 2.438268 6.536125 7.422547 3.988727 2.165737 1.103470 5.005585 2.619143 2.167162 3.012011 5.414106 3.438247 5.992844 2.666431 6.357532 4.593359 4.028835 4.062325 4.852687 8.485443 3.054650 1.780016 0.000000 5.334247 5.016822 2.566336 3.186130 2.752766 2.098852 4.151560 5.048505 1.108448 2.657620 5.308545 5.002758 2.155524 6.370882 3.505226 4.939273 2.134265 6.979341 7.210464 5.718278 6.703064 5.363873 4.400006 6.056864 4.924395 0.000000 2.478477 5.316111 3.907694 4.418621 6.062149 2.851632 2.202920 3.546324 4.107155 2.826208 4.703679 1.103766 4.423624 5.272885 3.985267 5.627467 4.862808 6.542787 4.983992 6.834149 7.233165 6.805276 2.445758 3.661273 3.993206 4.883612 0.000000 2.486037 6.753574 4.380583 5.970450 7.626416 4.101639 2.182098 2.772100 5.479684 3.502186 4.018221 1.103076 5.848502 4.397717 5.594722 5.216264 6.400251 5.786580 3.817529 6.431860 6.673598 8.369181 2.506714 2.361537 3.365804 6.033612 1.800568 0.000000 4.206590 5.217504 3.233366 2.150953 3.826685 1.021954 2.628783 4.107688 2.146121 2.103639 4.654658 3.038096 3.215776 5.308021 3.375204 5.080832 2.580095 6.209683 5.566176 6.023599 6.534437 6.119115 2.435536 4.783475 4.524323 2.913029 2.524398 3.914341 0.000000 4.000108 3.062966 2.637659 4.419655 4.038131 2.779146 4.298470 5.170186 2.168035 2.948414 6.015432 4.514922 1.103001 7.253137 2.174073 5.898994 3.460060 8.186232 7.852256 7.026668 8.098534 3.924826 4.994445 5.969836 4.733408 2.416714 4.434178 5.603659 3.635006 0.000000 5.601003 3.048382 4.026279 3.944932 2.751781 3.450542 5.590091 6.632759 2.169428 4.163743 7.288914 5.849832 1.105228 8.429213 2.189955 7.062310 2.702861 9.220749 9.067524 8.002147 9.039768 2.983122 6.039439 7.488596 6.327968 2.441202 5.511008 6.950905 4.105520 1.787956 0.000000 3.378340 2.411644 3.952284 3.847186 4.431163 2.808854 4.121510 5.425705 2.891960 3.411794 6.531668 3.586842 2.184865 7.485186 1.103360 6.921724 3.597689 8.609837 7.617353 8.130474 8.905174 3.820578 4.617985 5.912043 5.351827 3.849588 2.988536 4.576661 2.995142 2.489253 3.104411 0.000000 5.159247 2.459434 4.987390 3.159954 3.251488 3.406735 5.399266 6.798516 2.853897 4.466895 7.681134 5.104179 2.207257 8.573174 1.105911 7.914060 2.796240 9.542589 8.794129 8.961109 9.726640 2.924566 5.653570 7.402227 6.790538 3.855307 4.343783 6.084970 3.445614 3.110002 2.589120 1.798043 0.000000 5.242285 8.048241 2.585176 6.535416 7.013751 4.322429 3.479692 2.717345 4.941680 3.190668 2.165986 4.873724 5.710833 3.442221 6.770135 1.095762 6.152545 3.903219 4.739745 2.181544 3.438461 9.036031 3.904360 3.686837 2.422387 4.369798 5.605073 5.373869 4.996859 5.136046 6.348195 6.462153 7.456765 0.000000 7.968359 11.625584 6.691567 8.304431 9.750327 6.999586 5.445343 4.744040 8.124781 6.296554 3.444757 6.587795 9.359387 2.173312 9.994616 3.904721 8.737481 1.097195 2.723546 3.433835 2.174600 12.719399 4.870823 4.844220 5.554035 7.909122 7.175632 6.343724 6.920072 9.161622 10.154352 9.419231 10.321857 5.000402 0.000000 6.801661 10.874661 6.593857 7.990885 9.778157 6.607464 4.632314 4.105743 7.969501 5.920478 3.486288 5.298225 9.036504 2.174910 9.329340 4.631657 8.618798 2.621393 1.103543 4.857815 4.033591 12.186037 4.034411 3.753794 5.109471 8.055092 5.866240 4.738689 6.342627 8.853750 9.987700 8.556413 9.646622 5.599432 2.337040 0.000000 5.527196 10.036311 5.844078 8.084257 9.738681 6.242805 3.895149 3.039107 7.634452 5.305957 2.925252 4.352267 8.448825 2.186919 8.690898 4.245524 8.539172 3.259195 1.107294 4.886748 4.490674 11.507065 3.715063 2.339293 3.910026 7.747823 5.159764 3.692665 6.143350 8.091893 9.455945 7.837058 9.177226 5.011842 3.464839 1.782999 0.000000 5.210259 9.170566 5.324351 6.574697 8.420062 5.094295 3.073216 2.956475 6.524545 4.476062 2.903666 3.575090 7.490143 2.195125 7.648813 4.246668 7.210063 3.306811 1.107085 4.915369 4.538369 10.522662 2.459221 2.637702 4.046795 6.769143 4.086923 3.061292 4.779517 7.347050 8.490677 6.831612 7.966645 4.997852 3.530103 1.782828 1.777899 0.000000 7.665377 10.234464 4.856264 7.737660 8.140241 6.100972 5.476920 4.722150 6.578600 5.277157 3.455932 6.990745 7.632465 3.945077 8.813755 2.178250 7.444838 3.438167 5.466273 1.095819 2.181721 10.990199 5.477841 5.533335 4.750670 5.826316 7.632012 7.356205 6.610362 7.236863 8.098455 8.615428 9.336626 2.514102 4.343634 5.932558 5.961119 5.993332 0.000000 8.765888 11.835865 6.537875 8.542061 9.447693 7.239498 6.227201 5.467421 8.009236 6.529797 3.943048 7.661027 9.266636 3.457953 10.237387 3.439397 8.643237 2.179190 4.718420 2.182827 1.096038 12.689712 5.848938 5.963741 5.928204 7.468436 8.261948 7.730616 7.425801 9.016956 9.856136 9.888121 10.616039 4.350871 2.502530 4.702403 5.376154 5.436456 2.521209 0.000000 1.386821 5.167341 4.840288 6.699561 7.850064 4.807053 3.829742 4.436218 5.737296 4.345738 5.940100 2.457947 5.362360 6.710361 4.738547 6.821336 6.788946 8.104085 6.355848 8.198171 8.766763 7.010312 4.592201 4.205209 4.365001 6.408066 2.688634 2.665736 4.891480 4.958819 6.394031 3.697444 5.445879 6.568245 8.801368 7.335482 6.058902 5.703830 8.942577 9.857958 0.000000 7.080492 6.049246 5.774172 0.994741 2.406433 3.609770 5.698120 7.109185 3.303043 4.955407 7.349826 6.037781 4.293538 7.812557 4.342641 7.504820 1.978278 8.368564 8.122059 8.087898 8.503495 6.069516 5.277708 7.826603 7.512986 3.963413 5.268413 6.834271 3.104147 5.255264 4.527722 4.615906 3.633876 7.420764 8.931941 8.664001 8.888829 7.310747 8.450777 9.149742 7.565892 0.000000 7.146080 2.489494 6.918158 5.300324 4.327376 5.786109 7.833489 9.109720 4.820857 6.732376 10.004536 7.520559 3.708953 11.016478 3.002342 10.048288 4.597954 11.945111 11.335354 11.065339 11.976331 1.102221 8.197407 9.747514 8.905744 5.507409 6.835240 8.510799 5.990542 4.442453 3.288857 3.949128 2.624410 9.419606 12.781819 12.220079 11.673688 10.548541 11.273185 12.827436 7.349042 5.469611 0.000000 6.939654 2.502626 6.189657 5.693156 4.297215 5.621244 7.630959 8.700004 4.468163 6.335317 9.530632 7.542622 3.145676 10.690267 3.128226 9.364182 4.623877 11.562082 11.210222 10.357970 11.420557 1.100957 8.143973 9.438986 8.312766 4.843298 7.085396 8.603893 6.117919 3.595641 2.406991 4.160161 3.281518 8.592546 12.490966 12.156034 11.509817 10.562514 10.431548 12.252211 7.415913 6.035152 1.808215 0.000000 7.390212 2.432970 7.426194 6.827450 5.763611 6.786358 8.579372 9.685824 5.853263 7.470540 10.694244 8.182731 4.441569 11.829071 3.846048 10.687435 5.989041 12.820614 12.177628 11.782956 12.809050 1.101283 9.133753 10.281929 9.298494 6.400166 7.652237 9.161908 7.158655 4.802162 3.989853 4.677789 3.925184 9.934561 13.723679 13.139161 12.383388 11.458324 11.942238 13.698488 7.563197 7.123483 1.799129 1.797443 0.000000 0.3716770 0.1152607 0.0996837 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 85607 LenC2= 14462 LenP2D= 43674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.87D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.21071466226 -1698.13881572053 0.071898941736 -1698.50190049548 -0.363084774954 -1698.32978066428 0.172119831201 -1698.66569217226 -0.335911507976 -1698.71392585975 -0.048233687491 -1698.71514157295 -0.001215713207 -1698.71570828757 -0.000566714614 -1698.71575181837 -0.000043530802 -1698.71575950307 -0.000007684697 -1698.71609999228 -0.000340489216 -1698.71610287609 -0.000002883806 -1698.71610123215 0.000001643939 -1698.71610342341 -0.000002191262 -1698.71610351914 -0.000000095730 -1698.71610352158 -0.000000002437 -1698.71610352187 -0.000000000291 -1698.71610352194 -0.000000000069 -1698.71610352194 0.000000000001 -1698.71610352 19 1.693564814048e+03 -8.202132799928e+03 2.707609718343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05990050e-02 5.00994440e-01 -2.18089033e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002825557 0.000118878 0.039984220 0.007957315 -0.034229260 -0.008020125 0.004532324 0.003709286 0.049655176 -0.019584156 -0.013473995 -0.024243826 0.027126319 0.026527543 0.011971534 -0.006458668 -0.006691924 -0.003273737 -0.003960188 -0.003652726 0.001731539 -0.004406462 -0.009789804 0.005775609 -0.005067330 0.000597307 -0.000321022 -0.000936918 0.000350486 -0.046343823 0.015560389 -0.013004272 0.007404986 -0.002026936 0.008799055 -0.020137975 0.007058082 0.006245769 0.002934997 -0.006674935 -0.000506791 -0.015509526 -0.018735506 0.003843602 0.001905057 0.001165204 0.006306564 0.010321720 -0.005719644 -0.017252780 0.016863247 -0.005464729 0.007800593 -0.000920237 -0.003745439 -0.001546593 -0.008562498 0.001050494 0.008359897 0.008545553 -0.006845169 0.011471498 0.000315510 0.013390611 0.014735746 0.007463019 -0.001041943 0.001850476 -0.006891578 -0.000475284 -0.004823895 -0.006529484 0.007227216 0.000001682 0.003744451 -0.000793003 0.000670901 0.007466464 0.004405139 0.004313019 -0.004980952 -0.006395476 0.000490149 -0.004212440 -0.003334928 0.002173171 -0.003784398 -0.002979181 -0.002505687 0.001177389 0.004155283 0.003223750 0.003228470 -0.001989568 -0.005411378 -0.003999129 0.002785988 0.006676441 -0.003170290 0.005283333 -0.004302417 0.003083866 -0.003562852 -0.000741280 -0.005837503 -0.003731520 0.002401612 -0.003011225 -0.000613424 -0.008943748 -0.000422197 0.005577475 -0.006223505 -0.002831276 0.000596771 0.004390985 0.005195410 -0.003795712 0.005926228 0.000079617 0.006946827 -0.014946494 -0.013340411 0.002561243 0.010398020 -0.003970074 0.000414912 0.005273946 -0.004027561 -0.000934329 0.004780134 0.005030080 0.004303931 -0.003390189 0.000463373 0.049655176 0.010772953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1698.73861601112 -1698.73878796504 -0.000171953919 -1698.73878588952 0.000002075523 -1698.73928037674 -0.000494487223 -1698.73928266856 -0.000002291817 -1698.73928106377 0.000001604788 -1698.73928445816 -0.000003394392 -1698.73928451407 -0.000000055907 -1698.73928451650 -0.000000002432 -1698.73928451713 -0.000000000628 -1698.73928451715 -0.000000000019 -1698.73928451718 -0.000000000035 -1698.73928452 12 1.692082134789e+03 -8.168513622301e+03 2.691829502741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.084070 -88.071360 -18.838025 -18.789699 -18.740782 -14.037017 -10.061546 -10.007927 -9.974760 -9.946585 -9.934950 -9.925331 -9.913604 -9.910701 -9.910035 -9.905238 -9.897542 -9.897459 -9.896499 -9.895242 -9.895221 -9.890497 -7.685716 -7.671913 -5.709063 -5.704536 -5.695527 -5.693955 -5.690716 -5.680430 -1.041342 -0.962021 -0.955458 -0.860086 -0.776779 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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 S S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.037831 0.238264 -0.225080 -0.406696 -0.212531 -0.397902 -0.204341 -0.585532 -0.157589 0.253928 0.363207 -0.802717 -0.353286 0.286613 -0.760039 -0.412527 0.117821 -0.434007 -0.855157 -0.257060 -0.241093 -0.871702 0.233473 0.213425 0.272594 0.304130 0.264801 0.277495 0.323220 0.276452 0.244853 0.263269 0.264708 0.279142 0.236922 0.234034 0.240092 0.224556 0.231405 0.229370 0.092959 0.392362 0.258033 0.263743 0.258558 0.00000 -14.03702 -10.06155 -10.00793 -9.97476 -9.94658 -9.93495 -9.92533 -9.91360 -9.91070 -9.91004 -9.90524 -9.89754 -9.89746 -9.89650 -9.89524 -9.89522 -9.89050 -7.68572 -7.67191 -5.70906 -5.70454 -5.69553 -5.69396 -5.69072 -5.68043 -1.04134 -0.96202 -0.95546 -0.86009 -0.77678 -0.75827 -0.74055 -0.70852 -0.70045 -0.68937 -0.66366 -0.65469 -0.62058 -0.60827 -0.59911 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22736 0.97739 1.00928 1.07415 0.90431 1.80579 1.79479 1.79499 0.21048 0.21171 0.21163 0.78607 0.65163 0.65483 0.84402 0.54691 0.55839 0.74105 1.22734 0.97777 1.00868 1.07515 0.85915 1.79092 1.79486 1.80904 0.21232 0.21216 0.20980 0.60058 0.64520 0.82902 0.39480 0.55974 0.87328 1.13251 0.85918 0.97010 0.87167 1.21416 1.13289 1.03309 0.42509 0.41430 0.21388 1.13235 0.85942 0.95119 0.88469 1.23446 1.19760 1.01763 0.47578 0.44742 0.24743 1.13255 0.85913 0.97910 0.85221 1.03438 1.06406 1.27449 0.29262 0.28875 0.43656 1.15914 0.83111 0.81990 0.73780 1.02781 1.10152 0.99101 0.24902 0.34059 0.15714 1.17434 0.81396 0.72230 0.60724 0.86596 0.85965 0.89061 0.06653 0.08345 0.14651 1.17423 0.81411 0.71762 0.73493 0.86068 0.89320 0.93039 0.08913 0.15091 0.18960 1.17432 0.81408 0.73363 0.60058 0.84630 0.85810 0.90694 0.03867 0.06576 0.09322 1.17456 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0.87601 0.94574 0.19717 0.17892 0.24557 0.51180 0.23709 0.51405 0.28655 0.50734 0.22235 0.50280 0.19445 0.51268 0.23103 0.51072 0.21857 0.48669 0.16933 0.50716 0.21031 0.51157 0.24442 0.50833 0.21409 0.51133 0.23980 0.51263 0.21396 0.51738 0.25678 0.51191 0.25581 0.50840 0.25601 0.51135 0.26717 0.51628 0.25791 0.51640 0.25945 0.49543 0.40573 0.46861 0.13836 0.50748 0.23928 0.50882 0.23208 0.50621 0.24135 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 35 36 37 38 39 40 41 42 43 44 45 S S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.004754 0.179127 -0.266870 -0.447966 -0.213855 -0.415033 -0.230545 -0.554806 -0.131591 0.266233 0.360128 -0.739694 -0.349894 0.279079 -0.715752 -0.403358 0.130963 -0.410931 -0.846590 -0.249802 -0.239661 -0.837179 0.251115 0.199405 0.270312 0.302744 0.256287 0.270713 0.343981 0.282532 0.244008 0.277587 0.248866 0.273407 0.225842 0.232284 0.235589 0.221477 0.225814 0.224145 0.098835 0.393020 0.253243 0.259103 0.252440 0.00000 -5.89698139e-02 3.38976679e-01 -2.28451028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1499 0.8616 -5.8066 5.8721 -145.6544 -148.9098 -139.4446 3.8443 -0.4968 4.8161 -0.9848 -4.2402 5.2250 3.8443 -0.4968 4.8161 -141.0233 96.5799 -14.1834 -101.8280 75.1163 -19.1062 -39.3451 66.5919 -27.5773 -22.3486 -10521.8293 -2742.5574 -979.5987 173.2026 241.8820 103.7939 9.5501 -92.7989 -70.6623 -2475.4124 -1938.1140 -544.6784 -7.7034 -90.3416 138.1113 0 -1698.7392845 7.388E-9 1.596E-5 -0.7321642,-3.152494,3.8846582,2.8581261,-0.3693711,3.5806751 C01 [X(C16H23N1O3S2)] -0.0589698 0.3389767 -2.2845103 @ -0.000004062 0.000015682 0.000016666 0.000007112 0.000010264 -0.000007315 -0.000009978 0.000001115 -0.000004515 -0.000026476 -0.000030895 -0.000045122 0.000008008 0.000000859 -0.000002525 0.000025475 0.000040636 -0.000011416 -0.000058169 0.000041210 0.000016282 0.000001193 0.000004484 -0.000000056 -0.000038438 -0.000002509 -0.000016915 0.000030734 -0.000046928 0.000010322 0.000017035 -0.000009952 0.000005175 0.000024692 -0.000023128 0.000011552 0.000016667 0.000007495 0.000012192 -0.000010371 0.000003298 -0.000011621 0.000004550 -0.000031791 0.000028979 -0.000009659 0.000012544 0.000008897 0.000016966 0.000017676 0.000081928 0.000001884 0.000002640 0.000009437 -0.000006713 0.000003196 -0.000019014 -0.000005408 -0.000006502 -0.000001810 -0.000003848 -0.000001114 -0.000005053 -0.000015698 -0.000019512 0.000000240 0.000004346 -0.000010085 -0.000009582 -0.000002144 0.000000154 -0.000014399 0.000008044 -0.000002429 -0.000010137 0.000003924 0.000002951 0.000005417 0.000006123 0.000009437 0.000002361 -0.000006365 -0.000000649 -0.000006111 -0.000008094 -0.000006702 0.000006059 -0.000007495 0.000003065 0.000006349 0.000000853 -0.000007334 -0.000004956 -0.000001163 0.000012915 -0.000020174 0.000004274 0.000005000 -0.000004547 -0.000001397 -0.000005339 -0.000005593 -0.000001757 -0.000003505 -0.000007840 0.000001448 0.000003970 -0.000002520 0.000001577 -0.000004615 -0.000006208 0.000006728 -0.000004298 0.000000500 0.000000753 -0.000002706 0.000000432 -0.000002645 -0.000001149 -0.000003323 0.000008540 -0.000014927 -0.000021463 0.000011707 0.000019025 -0.000001425 0.000001680 0.000007413 0.000003077 0.000000350 0.000008751 0.000007210 0.000005217 0.000002289 0.000010565 318.3060999999998 AuxInfo=1/0/N:19,22,21,20,18,16,13,15,8,12,14,11,7,9,10,17,6,3,4,5,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:45SSO1OO1NCCCC3C3CCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s7;s8;s1s7;s9;s11;s2s13;s11;s4s5s9;s14;s14;s16;s18s20;s2;s7;s8;s8;s9;s12;s12;s6;s13;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s1;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000126880 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H23NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.3060999999998 0 1 AuxInfo=1/0/N:19,22,21,20,18,16,13,15,8,12,14,11,7,9,10,17,6,3,4,5,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:45SSO1OO1NCCCC3C3CCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s7;s8;s1s7;s9;s11;s2s13;s11;s4s5s9;s14;s14;s16;s18s20;s2;s7;s8;s8;s9;s12;s12;s6;s13;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s1;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22944.inp" -scrdir="/scratch/" chk=000126880-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 000126880 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000122 0.000034 0.098067 0.025663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.201537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.8627024124 282 644 282 91 91 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:19,22,21,20,18,16,13,15,8,12,14,11,7,9,10,17,6,3,4,5,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:45SSO1OO1NCCCC3C3CCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s7;s8;s1s7;s9;s11;s2s13;s11;s4s5s9;s14;s14;s16;s18s20;s2;s7;s8;s8;s9;s12;s12;s6;s13;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s1;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.983320 0.000000 3.517174 5.472912 0.000000 6.138681 5.489706 4.809265 0.000000 7.127402 5.120569 5.178731 2.323846 0.000000 3.897156 4.847089 2.313912 2.616624 3.665336 0.000000 2.849903 6.315895 2.485638 4.751321 6.126794 2.475195 0.000000 3.358585 7.425330 2.853093 6.165451 7.357371 3.796592 1.557346 0.000000 4.826055 4.298161 2.801270 2.440352 2.462948 1.469171 3.857613 5.025125 0.000000 3.185869 5.379717 1.269116 3.968210 4.867787 1.381906 1.549927 2.556894 2.477839 0.000000 4.857001 8.549203 3.454027 6.477983 7.632136 4.376778 2.566742 1.524703 5.506709 3.273120 0.000000 1.907058 5.794431 3.465409 5.125884 6.623506 3.099400 1.550061 2.590895 4.424600 2.548030 3.899483 0.000000 4.557408 2.861342 3.239665 3.536945 3.061078 2.535691 4.562620 5.665754 1.567966 3.211119 6.430312 4.748043 0.000000 5.816754 9.651136 4.775471 7.030217 8.445823 5.271336 3.401512 2.574290 6.494911 4.371541 1.429944 4.557566 7.551858 0.000000 4.320244 1.889833 4.215881 3.674532 3.696094 3.072177 4.859018 6.137432 2.592834 3.861527 7.114536 4.562412 1.536401 8.124921 0.000000 5.586589 8.721739 3.286692 6.655551 7.420100 4.597203 3.428446 2.544355 5.416458 3.525573 1.418381 4.888068 6.362469 2.456785 7.316746 0.000000 6.059265 4.828246 4.256354 1.408348 1.246950 2.477157 4.926007 6.215827 1.522520 3.755550 6.553775 5.415936 2.530714 7.343005 3.114248 6.488741 0.000000 7.164518 10.743460 5.668606 7.673774 8.982027 6.168205 4.639391 3.862337 7.251268 5.375320 2.452666 5.900606 8.440010 1.417854 9.150703 2.807543 7.973786 0.000000 5.745856 9.893391 5.587369 7.368429 9.071800 5.739829 3.618606 3.016943 7.116919 4.945298 2.576930 4.317645 8.096769 1.521711 8.401638 3.865730 7.891651 2.539587 0.000000 6.983936 9.923682 4.503962 7.338793 8.035573 5.613089 4.667391 3.853983 6.315381 4.725657 2.466998 6.162989 7.405640 2.849282 8.448419 1.412528 7.204599 2.441237 4.370488 0.000000 7.675261 10.875896 5.569693 7.822881 8.800900 6.326006 5.167823 4.371387 7.181815 5.533500 2.847040 6.594526 8.385583 2.469480 9.304548 2.442103 7.918977 1.413100 3.851642 1.412521 0.000000 6.734332 1.884252 6.525331 5.746504 4.705647 5.752820 7.659973 8.814391 4.783573 6.511347 9.761761 7.357294 3.428061 10.869173 2.882685 9.750863 4.889222 11.827779 11.244368 10.816902 11.813407 0.000000 3.807659 6.935204 3.248940 4.412898 6.076791 2.636534 1.110850 2.182605 4.075352 2.165460 2.643207 2.139738 5.053424 3.062139 5.313177 3.592469 4.854707 4.192854 3.164411 4.601010 4.850391 8.161283 0.000000 3.379291 7.937798 3.847223 6.899646 8.255046 4.616521 2.171945 1.105530 5.923909 3.463795 2.175498 2.620991 6.471010 2.743677 6.747397 3.397608 7.074918 4.127707 2.666093 4.594976 4.887521 9.455813 2.668794 0.000000 3.122895 7.088617 2.438267 6.536125 7.422547 3.988726 2.165737 1.103470 5.005585 2.619143 2.167162 3.012011 5.414106 3.438246 5.992844 2.666431 6.357532 4.593359 4.028834 4.062325 4.852687 8.485443 3.054650 1.780015 0.000000 5.334247 5.016823 2.566337 3.186130 2.752766 2.098852 4.151560 5.048505 1.108449 2.657620 5.308545 5.002758 2.155524 6.370881 3.505226 4.939273 2.134265 6.979341 7.210464 5.718278 6.703064 5.363873 4.400006 6.056864 4.924395 0.000000 2.478477 5.316111 3.907694 4.418621 6.062150 2.851632 2.202920 3.546324 4.107154 2.826208 4.703679 1.103765 4.423624 5.272885 3.985267 5.627468 4.862809 6.542787 4.983992 6.834148 7.233166 6.805276 2.445759 3.661273 3.993206 4.883612 0.000000 2.486036 6.753574 4.380582 5.970450 7.626416 4.101639 2.182097 2.772100 5.479683 3.502185 4.018220 1.103076 5.848502 4.397717 5.594722 5.216265 6.400250 5.786580 3.817529 6.431860 6.673598 8.369181 2.506714 2.361537 3.365803 6.033612 1.800568 0.000000 4.206590 5.217505 3.233366 2.150953 3.826686 1.021954 2.628782 4.107688 2.146121 2.103639 4.654658 3.038096 3.215777 5.308021 3.375204 5.080833 2.580096 6.209683 5.566176 6.023598 6.534437 6.119115 2.435536 4.783475 4.524323 2.913029 2.524398 3.914340 0.000000 4.000108 3.062966 2.637660 4.419655 4.038131 2.779147 4.298470 5.170186 2.168036 2.948415 6.015432 4.514923 1.103000 7.253137 2.174072 5.898995 3.460060 8.186233 7.852256 7.026668 8.098534 3.924825 4.994445 5.969836 4.733408 2.416714 4.434179 5.603659 3.635007 0.000000 5.601003 3.048382 4.026280 3.944931 2.751781 3.450542 5.590091 6.632759 2.169428 4.163743 7.288913 5.849832 1.105228 8.429212 2.189954 7.062310 2.702860 9.220749 9.067523 8.002147 9.039768 2.983122 6.039439 7.488595 6.327968 2.441202 5.511008 6.950905 4.105520 1.787955 0.000000 3.378339 2.411644 3.952285 3.847187 4.431164 2.808855 4.121510 5.425705 2.891960 3.411795 6.531668 3.586842 2.184865 7.485186 1.103360 6.921724 3.597690 8.609837 7.617353 8.130474 8.905175 3.820577 4.617986 5.912043 5.351827 3.849588 2.988536 4.576660 2.995143 2.489253 3.104411 0.000000 5.159247 2.459434 4.987390 3.159954 3.251489 3.406735 5.399266 6.798516 2.853896 4.466895 7.681134 5.104178 2.207257 8.573174 1.105910 7.914060 2.796239 9.542589 8.794128 8.961109 9.726640 2.924565 5.653571 7.402227 6.790537 3.855307 4.343783 6.084969 3.445614 3.110002 2.589120 1.798043 0.000000 5.242285 8.048242 2.585176 6.535416 7.013751 4.322429 3.479693 2.717346 4.941680 3.190668 2.165985 4.873725 5.710833 3.442220 6.770135 1.095762 6.152546 3.903219 4.739744 2.181544 3.438461 9.036031 3.904359 3.686836 2.422388 4.369798 5.605073 5.373869 4.996859 5.136047 6.348195 6.462153 7.456765 0.000000 7.968359 11.625585 6.691567 8.304432 9.750328 6.999586 5.445343 4.744040 8.124781 6.296554 3.444757 6.587796 9.359388 2.173312 9.994616 3.904721 8.737482 1.097195 2.723547 3.433835 2.174600 12.719400 4.870822 4.844220 5.554036 7.909123 7.175633 6.343725 6.920072 9.161623 10.154352 9.419232 10.321858 5.000402 0.000000 6.801661 10.874661 6.593856 7.990885 9.778157 6.607463 4.632314 4.105743 7.969500 5.920478 3.486288 5.298224 9.036503 2.174911 9.329340 4.631657 8.618798 2.621393 1.103544 4.857815 4.033591 12.186037 4.034411 3.753794 5.109470 8.055092 5.866239 4.738689 6.342626 8.853750 9.987699 8.556413 9.646622 5.599432 2.337040 0.000000 5.527195 10.036311 5.844077 8.084257 9.738682 6.242805 3.895149 3.039106 7.634452 5.305957 2.925252 4.352267 8.448825 2.186920 8.690898 4.245525 8.539172 3.259196 1.107294 4.886748 4.490675 11.507064 3.715063 2.339293 3.910026 7.747823 5.159764 3.692665 6.143350 8.091894 9.455945 7.837058 9.177225 5.011842 3.464840 1.782999 0.000000 5.210258 9.170567 5.324350 6.574698 8.420063 5.094295 3.073216 2.956475 6.524545 4.476062 2.903667 3.575089 7.490143 2.195126 7.648813 4.246669 7.210064 3.306812 1.107086 4.915369 4.538370 10.522662 2.459221 2.637702 4.046795 6.769143 4.086923 3.061291 4.779517 7.347051 8.490677 6.831612 7.966645 4.997852 3.530104 1.782828 1.777899 0.000000 7.665377 10.234465 4.856264 7.737660 8.140242 6.100972 5.476921 4.722150 6.578601 5.277157 3.455932 6.990746 7.632465 3.945077 8.813754 2.178250 7.444839 3.438168 5.466273 1.095820 2.181721 10.990199 5.477840 5.533335 4.750670 5.826316 7.632012 7.356205 6.610362 7.236863 8.098454 8.615429 9.336626 2.514102 4.343634 5.932558 5.961120 5.993333 0.000000 8.765887 11.835866 6.537875 8.542061 9.447694 7.239497 6.227201 5.467421 8.009237 6.529797 3.943048 7.661027 9.266636 3.457953 10.237387 3.439397 8.643237 2.179190 4.718419 2.182827 1.096037 12.689712 5.848937 5.963741 5.928204 7.468436 8.261948 7.730615 7.425801 9.016957 9.856136 9.888122 10.616039 4.350871 2.502529 4.702403 5.376154 5.436456 2.521210 0.000000 1.386820 5.167341 4.840287 6.699561 7.850064 4.807053 3.829741 4.436218 5.737295 4.345737 5.940099 2.457947 5.362359 6.710360 4.738547 6.821336 6.788946 8.104085 6.355847 8.198170 8.766762 7.010312 4.592201 4.205209 4.365001 6.408066 2.688633 2.665736 4.891479 4.958819 6.394030 3.697444 5.445879 6.568245 8.801368 7.335481 6.058901 5.703829 8.942576 9.857957 0.000000 7.080491 6.049246 5.774172 0.994740 2.406433 3.609770 5.698120 7.109186 3.303043 4.955407 7.349826 6.037780 4.293538 7.812557 4.342641 7.504820 1.978278 8.368564 8.122059 8.087898 8.503495 6.069516 5.277708 7.826603 7.512986 3.963412 5.268413 6.834271 3.104147 5.255264 4.527722 4.615906 3.633876 7.420764 8.931941 8.664000 8.888829 7.310747 8.450777 9.149742 7.565891 0.000000 7.146080 2.489495 6.918159 5.300323 4.327376 5.786110 7.833489 9.109720 4.820857 6.732377 10.004536 7.520559 3.708954 11.016478 3.002342 10.048289 4.597954 11.945111 11.335354 11.065339 11.976331 1.102221 8.197408 9.747514 8.905744 5.507409 6.835240 8.510799 5.990542 4.442453 3.288857 3.949129 2.624410 9.419607 12.781820 12.220078 11.673688 10.548541 11.273185 12.827436 7.349042 5.469611 0.000000 6.939654 2.502626 6.189657 5.693156 4.297214 5.621244 7.630959 8.700005 4.468162 6.335318 9.530632 7.542622 3.145676 10.690267 3.128225 9.364182 4.623876 11.562082 11.210221 10.357970 11.420557 1.100957 8.143973 9.438986 8.312766 4.843298 7.085396 8.603893 6.117920 3.595640 2.406991 4.160161 3.281517 8.592546 12.490966 12.156033 11.509817 10.562514 10.431548 12.252211 7.415913 6.035151 1.808215 0.000000 7.390212 2.432970 7.426194 6.827450 5.763611 6.786358 8.579372 9.685824 5.853262 7.470540 10.694244 8.182731 4.441569 11.829070 3.846048 10.687435 5.989040 12.820614 12.177627 11.782956 12.809050 1.101283 9.133753 10.281929 9.298494 6.400166 7.652237 9.161907 7.158655 4.802161 3.989853 4.677789 3.925183 9.934561 13.723679 13.139160 12.383388 11.458324 11.942238 13.698488 7.563197 7.123482 1.799129 1.797443 0.000000 C16H23NO3S2 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 0 0 0 0 0 0 0 0 0 0 0 318.3060999999998 AuxInfo=1/0/N:19,22,21,20,18,16,13,15,8,12,14,11,7,9,10,17,6,3,4,5,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:45SSO1OO1NCCCC3C3CCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s7;s8;s1s7;s9;s11;s2s13;s11;s4s5s9;s14;s14;s16;s18s20;s2;s7;s8;s8;s9;s12;s12;s6;s13;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s1;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716770 0.1152607 0.0996837 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= 17391 NPrTT= 85607 LenC2= 14462 LenP2D= 43674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.87D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.25003822910 -1698.09874722296 0.151291006139 -1698.49196537956 -0.393218156596 -1698.46055603793 0.031409341626 -1698.67997336978 -0.219417331854 -1698.73690437875 -0.056931008962 -1698.73787242876 -0.000968050014 -1698.73889223130 -0.001019802537 -1698.73893447153 -0.000042240233 -1698.73893710992 -0.000002638391 -1698.73927592353 -0.000338813611 -1698.73928025713 -0.000004333595 -1698.73927901287 0.000001244259 -1698.73928048129 -0.000001468418 -1698.73928053249 -0.000000051199 -1698.73928053580 -0.000000003315 -1698.73928053651 -0.000000000711 -1698.73928053651 0.000000000004 -1698.73928053653 -0.000000000022 -1698.73928054 19 1.692082153488e+03 -8.168513679598e+03 2.691829543161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.95D+02 5.91D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.11D+02 3.03D+00. 135 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.90D-01 5.41D-02. 135 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.02D-04 9.52D-04. 85 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.65D-08 1.01D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.99D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.17D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.376 21.305 211.214 -18.670 13.718 187.236 378.100 33.700 370.697 -52.648 30.776 387.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6683.100S Fri Jul 7 08:08:58 2017 -88.08408 -88.07136 -18.83802 -18.78970 -18.74078 -14.03701 -10.06154 -10.00792 -9.97475 -9.94659 -9.93495 -9.92533 -9.91360 -9.91070 -9.91003 -9.90523 -9.89754 -9.89746 -9.89650 -9.89524 -9.89522 -9.89050 -7.68573 -7.67191 -5.70908 -5.70455 -5.69553 -5.69397 -5.69072 -5.68043 -1.04134 -0.96202 -0.95546 -0.86008 -0.77678 -0.75827 -0.74055 -0.70852 -0.70045 -0.68936 -0.66366 -0.65469 -0.62058 -0.60827 -0.59911 -0.57933 -0.55903 -0.53701 -0.52680 -0.52106 -0.51225 -0.49062 -0.45875 -0.44595 -0.44448 -0.43373 -0.41967 -0.41793 -0.41009 -0.40605 -0.39879 -0.38883 -0.38710 -0.37746 -0.37700 -0.37142 -0.36733 -0.36265 -0.35934 -0.35093 -0.34565 -0.34413 -0.33700 -0.33225 -0.32503 -0.32107 -0.31829 -0.30540 -0.30251 -0.30098 -0.29137 -0.28425 -0.28153 -0.26849 -0.25828 -0.22776 -0.21458 -0.21090 -0.20884 -0.20320 -0.18340 -0.07448 -0.03686 -0.03038 -0.02665 -0.00697 0.00555 0.01438 0.01628 0.02550 0.05396 0.07446 0.08804 0.09256 0.09446 0.10212 0.10429 0.10742 0.11345 0.11466 0.12267 0.13109 0.13408 0.13777 0.14465 0.14618 0.14935 0.15038 0.15718 0.16267 0.16506 0.17410 0.17946 0.18233 0.18814 0.19368 0.19711 0.19783 0.20158 0.20725 0.21956 0.22754 0.23806 0.23992 0.25500 0.25863 0.25928 0.26383 0.26571 0.26820 0.27683 0.28549 0.29230 0.29856 0.30133 0.31422 0.31874 0.32080 0.33034 0.33634 0.34182 0.34739 0.35770 0.36548 0.36899 0.37405 0.37779 0.38253 0.38854 0.39271 0.39448 0.39876 0.40327 0.40673 0.41687 0.42313 0.43086 0.43721 0.44016 0.44360 0.45529 0.45918 0.46865 0.48372 0.48831 0.49667 0.50494 0.51602 0.51964 0.52386 0.54492 0.55817 0.56742 0.57944 0.58596 0.58832 0.60165 0.60325 0.62098 0.63215 0.63699 0.64795 0.66255 0.66898 0.67530 0.68105 0.69211 0.69735 0.72948 0.74494 0.75767 0.76557 0.77481 0.79068 0.79553 0.80886 0.82458 0.83566 0.85364 0.86413 0.87390 0.88623 0.90087 0.91127 0.91838 0.93196 0.96144 0.97035 0.98019 0.98552 1.00622 1.01384 1.02705 1.03615 1.05499 1.06974 1.08261 1.08855 1.09395 1.11014 1.12020 1.14090 1.15094 1.16721 1.17014 1.18127 1.19316 1.21532 1.22623 1.23527 1.24984 1.26226 1.29268 1.32864 1.35209 1.39214 1.45838 1.50290 1.51676 1.60977 1.68308 1.76084 5.13448 5.14166 5.14943 5.16184 5.21142 5.21907 7.33925 7.39858 22.32970 22.37978 22.44647 22.52295 22.54674 22.55677 22.58795 22.59172 22.60092 22.63448 22.65016 22.65328 22.68385 22.69650 22.71060 22.80330 31.51241 41.43257 41.51489 41.58154 191.56387 191.63502 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 35 36 37 38 39 40 41 42 43 44 45 S S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.004798 0.179151 -0.266842 -0.447971 -0.213860 -0.415065 -0.230597 -0.554778 -0.131551 0.266208 0.360157 -0.739626 -0.349920 0.279001 -0.715773 -0.403335 0.130968 -0.410896 -0.846601 -0.249785 -0.239681 -0.837197 0.251115 0.199405 0.270298 0.302739 0.256279 0.270715 0.343978 0.282546 0.244010 0.277581 0.248871 0.273413 0.225835 0.232286 0.235591 0.221486 0.225811 0.224154 0.098858 0.393020 0.253246 0.259108 0.252443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O N C C C C C C C C C C C C C C C C 0.094060 0.179151 -0.266842 -0.054950 -0.213860 -0.071086 0.020518 -0.085075 0.171188 0.266208 0.360157 -0.212631 0.176637 0.279001 -0.189321 -0.129922 0.130968 -0.185061 -0.157237 -0.023974 -0.015526 -0.072400 0.00000 -7.72174249e-02 -3.55583166e-01 2.28148162e+00 2.57375986e+02 2.13047739e+01 2.11213768e+02 -1.86699373e+01 1.37177924e+01 1.87236118e+02 -1.3777 -0.0023 -0.0013 0.0007 6.9011 13.1612 18.3158 23.7668 27.3644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6776 23.3110 25.5444 34.0211 41.6339 46.4752 55.3790 61.4503 70.3626 90.7809 99.2450 102.0034 127.0733 132.7772 143.1252 161.6936 180.3877 187.8530 212.7113 214.0840 246.1217 262.1819 276.4306 290.6720 322.1562 347.4132 382.9221 395.6786 415.2122 455.5512 463.2743 513.2946 527.6403 540.7225 569.2726 577.7777 594.3981 610.8656 618.2021 648.8197 652.8684 686.2453 711.2317 735.6738 738.1903 751.6289 764.3752 773.5541 811.6110 824.2746 877.5088 878.6865 889.0242 897.7413 904.2394 939.8281 954.5762 958.0949 961.9647 984.4220 992.0781 1007.7182 1021.0918 1041.5540 1044.9145 1060.3995 1072.2806 1086.0352 1103.9986 1116.1545 1163.2429 1173.8832 1178.9487 1189.1183 1197.5896 1212.5765 1218.1564 1219.1627 1237.4697 1267.0036 1281.8571 1288.5678 1298.1244 1298.6744 1319.6040 1332.5548 1337.9639 1341.5520 1351.8119 1377.8310 1399.5452 1434.1943 1438.5352 1448.0661 1448.7798 1458.9912 1461.3693 1467.4574 1470.8104 1473.9522 1479.1602 1488.8183 1588.3788 1606.8544 1615.4471 1674.0139 2434.3824 2964.2370 2966.8961 2999.9408 3000.9897 3003.4278 3010.2862 3013.2840 3024.3100 3038.5664 3072.3898 3078.2747 3080.2028 3084.3700 3100.8348 3112.5986 3115.6068 3128.0546 3128.7133 3142.9175 3159.5859 3526.6926 3546.5510 5.6196 3.6141 6.8127 5.5133 5.0241 9.6680 5.6313 5.5341 4.0835 6.0618 3.4237 1.8567 2.0054 4.5129 1.1207 4.0866 2.9094 1.1293 4.1449 2.8984 4.1292 3.3584 3.5911 4.4251 3.8315 2.7027 4.2116 3.4117 2.7588 3.2084 3.2505 3.7847 3.5395 4.2724 3.5580 1.2274 4.3419 4.6358 1.8254 4.6827 4.0728 4.2773 3.6057 2.9378 2.3978 2.1131 1.5654 1.8012 4.0030 2.7727 1.8126 1.3995 2.9561 1.5575 2.6174 2.3529 1.3388 1.4594 1.3126 1.5891 1.3329 2.0777 1.8338 1.6401 2.0663 3.0281 2.0676 1.9493 2.1099 2.6547 1.1314 1.0826 1.1521 1.8205 1.8551 1.4043 1.5467 1.2898 2.4001 1.2869 1.4459 1.2296 1.2533 1.4101 1.5973 1.4086 1.5926 1.2008 1.3560 5.1759 1.2527 1.9389 1.0877 1.0599 1.0929 1.0674 1.1745 1.0815 1.0731 1.9405 1.4027 1.7856 6.4430 7.2081 6.2488 9.1165 1.0385 1.0815 1.0381 1.0715 1.0513 1.0466 1.0619 1.0577 1.0623 1.0969 1.1009 1.1006 1.0980 1.1080 1.1047 1.0869 1.1054 1.0883 1.1026 1.0939 1.1006 1.0644 1.0781 0.0010 0.0012 0.0026 0.0038 0.0051 0.0123 0.0102 0.0123 0.0119 0.0294 0.0199 0.0114 0.0191 0.0469 0.0135 0.0630 0.0558 0.0235 0.1105 0.0783 0.1474 0.1360 0.1617 0.2203 0.2343 0.1922 0.3638 0.3147 0.2802 0.3923 0.4110 0.5875 0.5806 0.7360 0.6794 0.2414 0.9038 1.0192 0.4110 1.1614 1.0228 1.1868 1.0746 0.9368 0.7698 0.7034 0.5389 0.6350 1.5536 1.1099 0.8224 0.6366 1.3766 0.7396 1.2609 1.2245 0.7188 0.7893 0.7157 0.9073 0.7729 1.2431 1.1265 1.0483 1.3293 2.0061 1.4006 1.3546 1.5152 1.9486 0.9020 0.8789 0.9435 1.5167 1.5676 1.2166 1.3523 1.1295 2.1655 1.2172 1.3998 1.2029 1.2444 1.4012 1.6388 1.4737 1.6797 1.2733 1.4600 5.7894 1.4456 2.3497 1.3262 1.3095 1.3516 1.3387 1.4778 1.3722 1.3677 2.4838 1.8082 2.3319 9.5774 10.9653 9.6080 15.0522 3.6261 5.5990 5.3837 5.6817 5.5785 5.5624 5.6695 5.6581 5.7248 5.9669 6.1226 6.1443 6.1377 6.2106 6.2580 6.2043 6.3218 6.2740 6.3589 6.3662 6.4737 7.7999 7.9893 0.2290 1.3873 0.4598 0.1989 1.4620 3.0036 0.8125 1.0735 1.5099 2.9830 4.6016 2.7907 0.0289 0.6704 0.4933 1.2646 5.6532 20.7202 1.1727 0.9022 11.0663 1.9063 6.1155 2.4059 2.0427 2.6493 5.7603 12.1771 9.4866 15.4680 7.9140 8.2917 50.1785 6.7155 5.2592 76.7442 12.7732 3.0424 111.2774 3.2374 23.8250 31.1572 4.6345 12.2382 3.3248 26.2414 26.7863 28.2947 2.5360 1.9716 4.3740 5.3322 30.7426 3.7165 22.4854 5.2006 33.7037 3.0629 16.2035 2.2516 0.9774 33.3862 10.1735 8.2450 9.9782 71.7410 4.2076 103.8775 13.7716 10.3887 1.9848 2.1950 10.7774 3.6354 29.4664 12.8505 16.2902 1.3244 0.1440 16.4878 4.1159 4.3149 22.9062 2.3231 34.7532 5.1320 2.5574 1.9068 2.7812 1.0964 12.0956 3.7166 0.4359 24.9549 11.1927 8.7895 20.7306 30.6536 7.2872 385.8037 14.9708 20.7663 0.5697 106.4965 2.7828 207.6876 31.9959 7.4211 34.0847 1.4257 42.0978 22.3791 29.0926 30.0068 17.0364 24.9626 5.3191 1.5522 33.6040 22.1970 9.4442 10.9178 22.3318 12.1458 12.0395 22.2458 28.9347 34.4917 51.9155 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 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