Gaussian 09 GINC-KIMIK2072 CBGUSER 000177988 EM64L-G09RevD.01 12-Sep-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 321.69409999999976 0 1 AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27344.inp" -scrdir="/scratch/" chk=000177988.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 000177988 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 35 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 34.9688527 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 3 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 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 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 7 16 13 14 6 20 17 37 8 9 10 9 23 24 25 26 11 12 27 13 28 29 14 30 31 15 15 17 32 33 34 18 19 35 36 38 39 40 21 41 42 22 43 44 1.713 1.7395 1.8087 1.2298 1.2297 1.3815 1.4227 1.3698 1.0119 1.4938 1.4936 1.5062 1.5007 1.0843 1.0838 1.0836 1.0843 1.5301 1.5302 1.1002 1.5125 1.0971 1.0954 1.5125 1.0906 1.0952 1.4929 1.4931 1.3398 1.0924 1.0923 1.0939 1.5135 1.5231 1.0922 1.1001 1.0942 1.095 1.0955 1.4935 1.0973 1.0977 1.3358 1.0873 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 7 6 5 5 17 2 2 2 8 9 7 7 9 9 23 7 7 8 8 25 7 7 7 11 11 12 10 10 10 13 13 28 10 10 10 14 14 30 3 3 11 4 4 12 13 13 14 2 2 2 32 32 33 6 6 15 17 17 17 19 19 35 18 18 18 38 38 39 5 5 5 21 21 41 20 20 22 1 1 21 2 5 6 6 6 7 7 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 20 17 37 37 8 9 10 10 10 23 24 23 24 24 25 26 25 26 26 11 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 15 15 12 15 15 14 17 17 32 33 34 33 34 34 15 18 18 19 35 36 35 36 36 38 39 40 39 40 40 21 41 42 41 42 42 22 43 43 21 44 44 101.19 106.1808 118.7471 119.2711 121.6519 120.5499 120.54 112.588 116.8173 116.7588 119.3477 119.45 117.3421 117.5646 113.2711 120.4431 119.8093 116.3721 116.9232 113.1416 110.7752 110.7659 109.8552 110.2527 107.6908 107.3924 112.0804 109.9638 114.1469 107.683 103.6313 108.9869 112.0733 112.9289 110.6587 105.8232 107.1284 107.9078 120.7329 122.0305 117.185 120.7357 122.0343 117.1776 121.8596 119.0705 119.0697 110.1116 112.8475 108.4639 109.8428 107.4627 107.9348 123.3506 116.2105 120.426 112.3572 115.9028 108.5655 114.2252 105.9537 98.1945 112.3153 109.9394 111.2901 107.8295 107.7446 107.5364 108.7771 109.8819 109.8982 108.5296 110.9446 108.7909 123.3449 116.8204 119.8339 123.0297 112.5433 124.4269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 7 20 20 6 6 6 5 5 37 37 2 2 10 10 2 2 10 10 2 2 2 8 8 8 9 9 9 23 23 24 24 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 10 10 28 28 29 29 10 10 30 30 31 31 3 3 11 11 4 4 12 12 13 13 14 14 6 6 6 15 15 15 17 17 17 35 35 35 36 36 36 5 5 41 41 42 42 20 20 43 43 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 7 7 7 16 16 16 6 6 20 20 20 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 8 9 10 32 33 34 17 37 21 41 42 15 18 15 18 23 24 23 24 25 26 25 26 11 12 27 11 12 27 11 12 27 25 26 25 26 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 3 15 3 15 3 15 4 15 4 15 4 15 14 17 14 17 13 17 13 17 6 18 6 18 19 35 36 19 35 36 38 39 40 38 39 40 38 39 40 22 43 22 43 22 43 1 44 1 44 131.3635 60.0021 -84.2533 96.6592 -26.4708 -146.0067 179.999 6.4829 179.9953 -61.3269 58.3545 -175.2668 3.4282 -1.9118 176.7832 -3.6185 143.309 -146.5703 0.3572 -145.2005 4.3497 -2.361 147.1892 -36.9659 85.7046 -155.8179 108.8426 -128.4869 -10.0094 177.3307 -59.9988 58.4786 138.7925 0.7395 -1.7083 -139.7614 -178.3858 -58.6431 64.1901 58.646 178.3887 -58.7781 -58.2335 61.5092 -175.6576 178.3557 -62.237 58.8476 -58.6707 60.7366 -178.1788 58.3942 177.8016 -61.1138 154.1851 -28.374 33.1174 -149.4418 -82.2676 95.1732 -154.1598 28.421 82.3437 -95.0755 -32.6028 149.978 175.6417 -4.4846 -1.7635 178.1101 -175.6452 4.4811 1.738 -178.1356 179.4262 0.784 -0.6966 -179.3387 -88.7367 137.3979 28.1134 89.999 -43.8664 -153.1509 -61.9259 178.0094 58.9727 72.7444 -47.3202 -166.3569 179.6734 59.6087 -59.428 -120.1527 60.1772 120.3232 -59.347 0.8478 -178.8223 -179.7448 0.1827 -0.0841 179.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 17020 NPrTT= 83962 LenC2= 13725 LenP2D= 42217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00322 0.00436 0.00527 0.00652 0.00692 0.00724 0.00829 0.00984 0.01384 0.01420 0.01705 0.01723 0.01799 0.02031 0.02246 0.02356 0.02448 0.02705 0.02940 0.02967 0.03067 0.03179 0.03284 0.03586 0.03728 0.03988 0.04077 0.04133 0.04308 0.04746 0.05076 0.05351 0.05577 0.05672 0.05815 0.06188 0.06837 0.07303 0.08800 0.09052 0.09393 0.09429 0.09714 0.10257 0.10585 0.10608 0.10849 0.11261 0.12023 0.12623 0.13221 0.13660 0.14464 0.14848 0.15311 0.15691 0.15951 0.15996 0.16005 0.16011 0.16032 0.16212 0.16480 0.17997 0.18247 0.19058 0.20824 0.21079 0.21801 0.21943 0.22087 0.22359 0.23483 0.24061 0.24421 0.25058 0.25151 0.25718 0.26355 0.26699 0.28188 0.28422 0.28478 0.29323 0.29934 0.30198 0.30331 0.30906 0.31619 0.32463 0.32781 0.33023 0.33192 0.33585 0.33881 0.33957 0.33981 0.34036 0.34133 0.34179 0.34238 0.34251 0.34319 0.34348 0.34533 0.34608 0.34694 0.34774 0.35058 0.35192 0.35483 0.35495 0.35540 0.35598 0.35780 0.40408 0.43600 0.45852 0.50455 0.58089 0.62220 0.69401 0.85076 0.90899 1.61645 RFO step: Lambda=-1.15289003D-07. 1 2 3 0.00125483 0.00000126 0.00000000 0.00000110 0.00000021 0.00000021 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 A79 A80 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 3.41860 3.54514 3.56835 2.41219 2.50054 2.73910 2.82971 2.53865 2.17966 2.90301 2.90125 2.89877 2.90509 2.06455 2.06973 2.07020 2.06675 2.91321 2.91265 2.10219 2.89996 2.08653 2.09913 2.86353 2.09831 2.08691 2.79477 2.72413 2.76760 2.07841 2.08102 2.08182 2.85783 2.93938 2.07761 2.08546 2.08357 2.08653 2.08681 2.84048 2.09514 2.09082 2.55208 2.07037 2.06543 1.77659 1.89248 2.06043 2.24112 1.97722 1.99908 2.04022 2.03344 2.05011 2.08179 2.05867 2.04755 2.04940 2.06744 2.00516 2.04944 2.07170 2.06620 2.04671 1.99816 1.96036 1.97697 1.86203 1.88617 1.88849 1.88667 1.99037 1.95317 1.89487 1.87155 1.88671 1.86197 1.95617 1.89318 1.96220 1.88966 1.88577 1.87389 2.06431 2.16207 2.05662 2.03130 2.12832 2.12351 2.08528 2.12512 2.07264 1.94546 1.91441 1.84957 1.92246 1.91831 1.91223 2.00950 2.08415 2.18921 1.94509 1.89937 1.89429 1.88967 1.90857 1.92707 1.92561 1.91007 1.94341 1.88412 1.90943 1.88990 1.85467 1.88987 1.91035 1.93539 1.96297 1.90855 2.12273 2.04718 2.11325 2.13706 1.95765 2.18845 2.17510 0.99786 -1.61958 1.28756 -0.84634 -2.90907 -2.82485 0.42512 -2.98439 -0.90429 1.17494 -3.06816 0.04735 -0.01897 3.09654 -0.01648 2.49896 -2.49845 0.01699 -2.56927 -0.04328 0.03311 2.55911 -1.11578 1.02730 3.10097 1.35329 -2.78681 -0.71314 2.56298 -1.57712 0.49655 2.52970 0.01727 -0.00326 -2.51569 -3.11792 -0.98969 1.06079 0.97181 3.10003 -1.13267 -1.06716 1.06106 3.11155 -3.13966 -1.05428 1.01522 -0.95603 1.12935 -3.08433 1.08412 -3.11368 -1.04418 2.66575 -0.49596 0.49318 -2.66853 -1.50841 1.61307 -2.65554 0.49611 1.54020 -1.59133 -0.48413 2.66753 3.10349 -0.01958 -0.01676 -3.13983 -3.11794 0.00569 0.01303 3.13666 3.11898 0.00527 -0.00422 -3.11793 -1.61131 2.58925 0.49143 1.50130 -0.58132 -2.67914 -1.10460 3.10790 1.01912 0.98378 -1.08690 3.10750 3.08425 1.01357 -1.07522 -2.05811 1.09198 2.17505 -0.95805 0.03183 -3.10127 -3.10865 0.02526 0.02413 -3.12515 -0.00005 0.00000 -0.00002 -0.00002 0.00006 -0.00003 -0.00009 0.00000 0.00009 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 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0.00000 0.00000 -0.00007 -0.00002 -0.00003 -0.00003 0.00020 0.00000 -0.00016 -0.00002 0.00107 -0.00001 -0.00009 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00014 0.00013 0.00003 0.00003 -0.00003 0.00004 -0.00009 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00005 -0.00013 0.00038 -0.00029 0.00002 -0.00011 0.00007 0.00002 -0.00003 0.00012 -0.00009 0.00005 -0.00011 0.00003 0.00013 -0.00009 0.00001 -0.00008 0.00002 -0.00007 0.00004 -0.00008 0.00000 0.00001 0.00012 -0.00003 0.00001 -0.00005 -0.00004 0.00011 0.00001 -0.00016 0.00004 0.00012 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00012 -0.00005 0.00017 -0.00008 0.00008 0.00001 0.00000 -0.00013 0.00025 0.00002 -0.00008 -0.00006 -0.00008 0.00015 -0.00006 0.00010 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00007 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-0.00005 -0.00020 -0.00005 0.00064 -0.00002 -0.00012 0.00010 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00002 0.00009 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00007 -0.00020 0.00007 0.00000 0.00003 -0.00003 0.00001 -0.00014 0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00030 0.00002 -0.00012 0.00023 -0.00009 -0.00009 -0.00016 0.00004 -0.00010 0.00022 0.00013 -0.00011 0.00008 -0.00015 0.00005 0.00012 -0.00011 -0.00006 -0.00001 0.00003 -0.00030 0.00028 -0.00013 -0.00007 0.00013 0.00010 -0.00001 0.00008 -0.00008 -0.00005 0.00008 -0.00002 -0.00026 0.00000 0.00020 0.00017 -0.00014 0.00005 -0.00003 0.00008 -0.00004 -0.00012 -0.00005 0.00017 -0.00006 0.00002 0.00004 0.00001 -0.00021 0.00034 -0.00005 -0.00005 -0.00004 -0.00009 0.00012 -0.00001 0.00013 -0.00008 -0.00005 -0.00003 0.00007 -0.00004 -0.00005 0.00002 0.00005 0.00005 0.00001 -0.00009 0.00001 0.00005 0.00006 0.00004 -0.00005 -0.00009 -0.00010 0.00003 0.00007 0.00002 0.00004 -0.00007 0.00071 0.00073 0.00046 0.00244 0.00263 0.00259 0.00022 -0.00007 -0.00020 -0.00013 -0.00017 -0.00081 -0.00024 -0.00054 0.00003 0.00016 0.00028 0.00036 0.00048 -0.00013 -0.00006 0.00008 0.00016 -0.00047 -0.00058 -0.00038 -0.00072 -0.00083 -0.00063 -0.00062 -0.00073 -0.00054 -0.00027 -0.00022 -0.00026 -0.00021 0.00026 0.00024 0.00022 0.00016 0.00014 0.00012 0.00001 -0.00001 -0.00003 -0.00007 -0.00002 0.00015 -0.00031 -0.00026 -0.00009 -0.00014 -0.00009 0.00008 -0.00018 0.00007 -0.00023 0.00002 -0.00022 0.00003 0.00068 0.00045 0.00073 0.00050 0.00067 0.00043 0.00025 -0.00001 -0.00001 -0.00028 -0.00053 -0.00027 -0.00028 -0.00002 0.00067 0.00006 0.00041 -0.00020 -0.00012 -0.00011 0.00001 0.00051 0.00052 0.00064 -0.00050 -0.00054 -0.00048 -0.00054 -0.00059 -0.00052 -0.00056 -0.00061 -0.00055 0.00017 0.00016 0.00009 0.00007 0.00021 0.00020 0.00005 -0.00005 0.00006 -0.00004 3.41850 3.54514 3.56827 2.41217 2.50069 2.73905 2.82951 2.53861 2.18030 2.90298 2.90113 2.89887 2.90514 2.06454 2.06972 2.07020 2.06675 2.91325 2.91260 2.10217 2.90005 2.08650 2.09913 2.86356 2.09828 2.08688 2.79470 2.72393 2.76767 2.07842 2.08105 2.08179 2.85783 2.93924 2.07766 2.08545 2.08354 2.08652 2.08683 2.84052 2.09514 2.09082 2.55207 2.07035 2.06542 1.77629 1.89249 2.06031 2.24135 1.97713 1.99899 2.04006 2.03348 2.05001 2.08201 2.05880 2.04744 2.04948 2.06729 2.00520 2.04956 2.07159 2.06614 2.04671 1.99819 1.96007 1.97725 1.86190 1.88609 1.88862 1.88677 1.99036 1.95324 1.89480 1.87149 1.88678 1.86195 1.95591 1.89317 1.96240 1.88982 1.88563 1.87393 2.06428 2.16215 2.05657 2.03119 2.12827 2.12368 2.08522 2.12514 2.07268 1.94547 1.91421 1.84991 1.92241 1.91826 1.91219 2.00940 2.08427 2.18920 1.94522 1.89929 1.89424 1.88963 1.90863 1.92703 1.92556 1.91009 1.94346 1.88418 1.90944 1.88981 1.85468 1.88992 1.91041 1.93543 1.96291 1.90846 2.12263 2.04721 2.11332 2.13709 1.95769 2.18838 2.17581 0.99859 -1.61913 1.29000 -0.84371 -2.90647 -2.82463 0.42505 -2.98459 -0.90442 1.17477 -3.06896 0.04711 -0.01951 3.09657 -0.01632 2.49924 -2.49809 0.01747 -2.56941 -0.04333 0.03320 2.55927 -1.11625 1.02672 3.10059 1.35257 -2.78764 -0.71377 2.56235 -1.57786 0.49601 2.52943 0.01705 -0.00352 -2.51590 -3.11766 -0.98945 1.06101 0.97197 3.10018 -1.13255 -1.06715 1.06105 3.11152 -3.13973 -1.05431 1.01537 -0.95634 1.12909 -3.08442 1.08398 -3.11378 -1.04410 2.66557 -0.49589 0.49295 -2.66851 -1.50863 1.61310 -2.65486 0.49656 1.54093 -1.59083 -0.48346 2.66796 3.10375 -0.01959 -0.01677 -3.14010 -3.11846 0.00542 0.01275 3.13664 3.11965 0.00533 -0.00381 -3.11813 -1.61143 2.58914 0.49144 1.50181 -0.58080 -2.67850 -1.10510 3.10736 1.01864 0.98324 -1.08749 3.10698 3.08368 1.01296 -1.07576 -2.05793 1.09214 2.17513 -0.95798 0.03204 -3.10107 -3.10860 0.02520 0.02419 -3.12519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.006159 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.005421e-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 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 7 16 13 14 6 20 17 37 8 9 10 9 23 24 25 26 11 12 27 13 28 29 14 30 31 15 15 17 32 33 34 18 19 35 36 38 39 40 21 41 42 22 43 44 1.809 1.876 1.8883 1.2765 1.3232 1.4495 1.4974 1.3434 1.1534 1.5362 1.5353 1.534 1.5373 1.0925 1.0953 1.0955 1.0937 1.5416 1.5413 1.1124 1.5346 1.1041 1.1108 1.5153 1.1104 1.1043 1.4789 1.4415 1.4646 1.0998 1.1012 1.1017 1.5123 1.5555 1.0994 1.1036 1.1026 1.1041 1.1043 1.5031 1.1087 1.1064 1.3505 1.0956 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 7 6 5 5 17 2 2 2 8 9 7 7 9 9 23 7 7 8 8 25 7 7 7 11 11 12 10 10 10 13 13 28 10 10 10 14 14 30 3 3 11 4 4 12 13 13 14 2 2 2 32 32 33 6 6 15 17 17 17 19 19 35 18 18 18 38 38 39 5 5 5 21 21 41 20 20 22 1 1 21 2 5 6 6 6 7 7 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 20 17 37 37 8 9 10 10 10 23 24 23 24 24 25 26 25 26 26 11 12 27 12 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 15 15 12 15 15 14 17 17 32 33 34 33 34 34 15 18 18 19 35 36 35 36 36 38 39 40 39 40 40 21 41 42 41 42 42 22 43 43 21 44 44 101.7909 108.4311 118.0539 128.4065 113.2864 114.5389 116.8957 116.5073 117.4626 119.2775 117.9533 117.3158 117.422 118.4555 114.887 117.4244 118.6999 118.3844 117.2681 114.486 112.3206 113.272 106.6864 108.0693 108.2025 108.0982 114.0395 111.9081 108.5681 107.2317 108.1003 106.6828 112.0802 108.471 112.426 108.2693 108.0467 107.366 118.2761 123.8775 117.8355 116.3851 121.944 121.6683 119.4777 121.7605 118.7534 111.4665 109.6879 105.9725 110.1488 109.9111 109.5627 115.1356 119.4129 125.4326 111.4457 108.8257 108.5349 108.27 109.3527 110.413 110.3292 109.4389 111.3492 107.9524 109.4021 108.2831 106.265 108.2813 109.4552 110.8899 112.4697 109.3516 121.6234 117.2948 121.08 122.4446 112.1651 125.389 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 7 20 20 6 6 6 5 5 37 37 2 2 10 10 2 2 10 10 2 2 2 8 8 8 9 9 9 23 23 24 24 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 10 10 28 28 29 29 10 10 30 30 31 31 3 3 11 11 4 4 12 12 13 13 14 14 6 6 6 15 15 15 17 17 17 35 35 35 36 36 36 5 5 41 41 42 42 20 20 43 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 7 7 7 16 16 16 6 6 20 20 20 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 8 9 10 32 33 34 17 37 21 41 42 15 18 15 18 23 24 23 24 25 26 25 26 11 12 27 11 12 27 11 12 27 25 26 25 26 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 3 15 3 15 3 15 4 15 4 15 4 15 14 17 14 17 13 17 13 17 6 18 6 18 19 35 36 19 35 36 38 39 40 38 39 40 38 39 40 22 43 22 43 22 43 1 44 1 124.6239 57.1731 -92.7954 73.7719 -48.492 -166.6772 -161.8519 24.3573 -170.9927 -51.8119 67.3189 -175.7925 2.7131 -1.0869 177.4186 -0.9443 143.1796 -143.1504 0.9736 -147.2086 -2.4795 1.8973 146.6264 -63.9297 58.86 177.6727 77.5376 -159.6726 -40.8599 146.8477 -90.3625 28.4502 144.9411 0.9897 -0.187 -144.1384 -178.6435 -56.7052 60.7789 55.6806 177.6189 -64.897 -61.1439 60.7944 178.2785 -179.8894 -60.406 58.1676 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.69409999999976 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AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.689681 0.000000 10.011119 5.732536 0.000000 8.167613 5.694549 4.841850 0.000000 4.986658 8.811621 5.262530 3.702309 0.000000 6.353045 7.389934 4.295637 2.402986 1.449467 0.000000 12.796951 1.876008 4.929419 4.937500 7.983089 6.541752 0.000000 13.771058 2.876305 5.449574 6.200886 9.009942 7.602837 1.536205 0.000000 13.434697 2.912438 6.145872 5.631326 8.824230 7.396589 1.535277 1.537305 0.000000 11.323071 2.905370 3.703713 3.692715 6.485812 5.055068 1.533963 2.624204 2.648311 0.000000 11.235770 3.389698 2.416668 4.227102 6.284005 4.948261 2.554564 3.324123 3.906825 1.541602 0.000000 10.444575 3.353560 4.238371 2.414389 5.687408 4.243796 2.568450 3.951306 3.492260 1.541307 2.495222 0.000000 9.885033 4.803871 1.276477 3.747317 4.962969 3.746298 3.938653 4.700465 5.158317 2.580494 1.534592 2.964896 0.000000 8.974893 4.746598 3.710110 1.323229 4.174358 2.729042 3.911123 5.136278 4.814301 2.535293 2.906722 1.515317 2.522595 0.000000 8.667659 5.328119 2.433358 2.418155 3.712756 2.370876 4.439896 5.440059 5.499598 2.931586 2.581020 2.582221 1.478928 1.441547 0.000000 13.647943 1.888291 6.986259 5.515952 9.010031 7.609481 2.921093 4.088307 3.359704 3.772317 4.682208 3.524479 5.873553 4.958359 5.952379 0.000000 7.323884 6.770726 2.967245 2.850731 2.395251 1.343398 5.890916 6.835929 6.881961 4.369619 3.946038 3.908541 2.571448 2.500829 1.464553 7.311286 0.000000 7.213317 7.776566 2.852570 4.361013 2.768720 2.467229 6.905686 7.674441 7.955683 5.410225 4.651440 5.225379 3.119872 3.929237 2.645760 8.544810 1.512298 0.000000 7.598078 8.079956 3.252582 5.122927 3.431594 3.333826 7.539842 8.399620 8.769371 6.132352 5.143354 5.878092 3.700269 4.677576 3.444619 8.894946 2.535072 1.555455 0.000000 4.188285 9.540861 6.575602 3.982549 1.497417 2.390743 8.670033 9.732215 9.332443 7.232752 7.303015 6.269395 6.118240 4.824340 4.740210 9.478851 3.626432 4.206662 4.922556 0.000000 2.778107 10.938930 7.647288 5.433764 2.400506 3.679839 10.121901 11.180157 10.823069 8.666842 8.623284 7.715012 7.348503 6.251451 6.042390 10.886759 4.785890 5.012183 5.484991 1.503118 0.000000 1.809043 12.001149 8.527319 6.450773 3.443414 4.708053 11.048332 12.012110 11.644357 9.586692 9.586872 8.717439 8.290697 7.263120 7.023141 11.959294 5.744164 5.836001 6.444895 2.492384 1.350502 0.000000 14.781921 2.923144 6.110789 7.145853 9.964429 8.555180 2.264276 1.092512 2.259175 3.532738 4.006269 4.812390 5.465210 6.057903 6.326483 4.271368 7.740002 8.517287 9.127970 10.732868 12.170450 13.034852 0.000000 13.440457 3.802492 5.026569 6.282975 8.754452 7.404423 2.259140 1.095253 2.273192 2.773569 3.257588 4.243745 4.432257 5.178183 5.259256 5.065867 6.556836 7.255666 8.086594 9.521409 10.940897 11.693839 1.843982 0.000000 12.858625 3.850114 6.232312 5.309848 8.433485 7.047648 2.259754 2.272584 1.095501 2.814119 4.207301 3.506408 5.219590 4.632738 5.364721 4.070711 6.639628 7.749678 8.723006 8.826555 10.323079 11.054089 3.155851 2.579952 0.000000 14.268662 2.995917 7.127581 6.328568 9.694784 8.260088 2.272858 2.258327 1.093677 3.571301 4.806710 4.196099 6.118752 5.614093 6.420501 3.060724 7.816166 8.942086 9.695942 10.137299 11.633161 12.478287 2.541581 3.153478 1.841040 0.000000 11.072732 3.842965 3.838678 3.818832 6.394320 5.010588 2.137872 2.712822 2.683530 1.112433 2.164591 2.162963 2.823614 2.781251 3.066644 4.605318 4.353922 5.346105 6.311605 7.067216 8.514585 9.308121 3.767007 2.509394 2.457756 3.736836 0.000000 11.951571 3.736213 2.523962 5.237262 7.058042 5.784170 2.810550 3.046084 4.021170 2.205873 1.104142 3.479783 2.139624 3.920211 3.433930 5.280159 4.674139 5.133503 5.640644 8.129659 9.421203 10.317640 3.600128 2.754557 4.377947 4.941613 2.530742 0.000000 11.663327 2.941745 2.898750 4.552090 6.676690 5.364167 2.793479 3.739388 4.306529 2.168185 1.110813 2.753116 2.155940 3.295777 3.090002 4.302574 4.412535 5.106255 5.290234 7.725510 9.001957 10.062926 4.205809 3.924720 4.804592 5.034824 3.079009 1.776858 0.000000 10.886912 2.899531 4.552344 2.906895 6.105465 4.707125 2.806227 4.316192 3.927694 2.166338 2.749734 1.110379 3.344006 2.141038 3.087995 2.973947 4.375637 5.640498 6.016524 6.735845 8.117393 9.220754 4.992993 4.788804 4.193094 4.445301 3.076576 3.772612 2.539622 0.000000 10.604050 3.695860 5.247575 2.506943 6.092552 4.688095 2.847531 4.167876 3.301807 2.212215 3.483472 1.104343 3.975572 2.133679 3.425565 3.373591 4.605546 6.010422 6.770781 6.427986 7.906750 8.848133 5.054364 4.540451 3.126592 3.864294 2.530377 4.369341 3.781792 1.784521 0.000000 12.705970 2.509058 6.707506 4.645676 8.160751 6.798179 3.243533 4.629087 3.819744 3.648695 4.567547 2.961718 5.531234 4.254569 5.369327 1.099848 6.636016 7.942396 8.277070 8.563264 9.946674 11.042241 5.007495 5.484731 4.315836 3.726454 4.492042 5.354789 4.199153 2.307726 2.758276 0.000000 13.962456 2.485851 7.506891 5.816981 9.422830 8.009816 2.984501 3.916765 2.880755 3.998026 5.148989 3.860197 6.364105 5.331819 6.400930 1.101227 7.762877 9.038991 9.545254 9.789002 11.236912 12.233651 4.126323 4.909008 3.505474 2.333714 4.616497 5.664264 4.973506 3.594838 3.449665 1.804653 0.000000 14.462245 2.433957 7.773997 6.411328 9.846079 8.475118 3.861218 4.902279 4.296709 4.770073 5.513015 4.514043 6.718610 5.889677 6.844881 1.101652 8.180748 9.380867 9.599036 10.324886 11.693875 12.811070 4.885531 5.928712 5.081103 3.843328 5.654881 6.069352 4.972526 3.812581 4.412074 1.802383 1.799658 0.000000 8.079604 7.587477 2.204897 4.867041 3.763886 3.303103 6.603329 7.178155 7.630094 5.163006 4.276562 5.297500 2.785080 4.193889 2.794403 8.553259 2.137483 1.099426 2.168040 5.131161 5.979617 6.696070 7.988017 6.646504 7.445655 8.659999 5.008476 4.540024 4.851971 5.784812 6.130796 8.076163 9.005731 9.412367 0.000000 6.279584 8.746258 3.871134 4.799318 2.347111 2.582621 7.781805 8.523044 8.724782 6.261400 5.638982 6.002153 4.121654 4.611628 3.479888 9.417824 2.136817 1.103580 2.185180 3.688410 4.296292 4.960056 9.413912 8.053042 8.409979 9.722262 6.074028 6.106266 6.156598 6.494224 6.670676 8.768433 9.856051 10.283976 1.809140 0.000000 6.906323 6.812366 4.748857 1.358861 2.347038 1.153428 6.012251 7.183167 6.773799 4.619160 4.821946 3.554205 3.914743 2.125977 2.436179 6.795123 2.088120 3.479747 4.276301 2.731720 4.163186 5.208760 8.145325 7.115299 6.408762 7.552904 4.633340 5.765158 5.192789 4.016704 3.812138 5.925822 7.145526 7.664782 4.192842 3.710607 0.000000 8.618775 7.302391 2.701524 5.135244 4.221909 3.802735 6.927290 7.792562 8.256553 5.623296 4.480885 5.469297 3.187704 4.480549 3.256559 8.229954 2.819435 2.196990 1.102580 5.688613 6.383867 7.414847 8.434140 7.550094 8.339298 9.145664 5.954120 4.956573 4.468038 5.472359 6.455444 7.682987 8.945700 8.872564 2.485166 3.100325 4.548045 0.000000 7.746488 8.969904 3.786076 6.181398 4.128194 4.264056 8.405526 9.152452 9.632486 7.019221 5.932025 6.893738 4.493396 5.717323 4.418861 9.891194 3.482060 2.186714 1.104145 5.593681 5.947666 6.771289 9.847610 8.758464 9.585923 10.587027 7.141455 6.280393 6.100205 7.052228 7.801501 9.316023 10.542383 10.585930 2.510885 2.501879 5.281544 1.784739 0.000000 6.981204 8.448287 4.163377 5.025765 3.017957 3.170040 8.022526 9.022110 9.248154 6.613087 5.763194 6.108208 4.378009 4.830370 3.827650 9.066051 2.797089 2.211233 1.104294 4.423044 4.844133 5.911701 9.768344 8.799391 9.187472 10.122859 6.854984 6.400678 5.812566 6.158129 6.926462 8.344545 9.748370 9.727878 3.097407 2.553554 4.069337 1.801137 1.789866 0.000000 4.821592 9.145547 6.840390 3.522369 2.124388 2.552484 8.414959 9.590660 9.068352 7.057993 7.253269 5.911962 6.217681 4.562313 4.767836 8.897937 3.889394 4.746374 5.334297 1.108702 2.162649 3.247008 10.570222 9.503213 8.602220 9.787764 7.003657 8.174658 7.574481 6.274434 5.976839 7.924211 9.220294 9.693168 5.693194 4.441443 2.456701 5.950487 6.135159 4.739509 0.000000 4.444968 9.592994 6.694171 4.039703 2.137765 2.697192 8.538591 9.493810 9.045953 7.119842 7.328629 6.255590 6.200486 4.869668 4.844354 9.529714 3.839086 4.469022 5.465112 1.106413 2.180539 2.637410 10.535522 9.218573 8.431045 9.869386 6.793800 8.093744 7.886996 6.880172 6.306908 8.664598 9.723217 10.443970 5.233077 3.897645 2.928135 6.220573 6.111971 5.151800 1.807299 0.000000 2.946099 11.155453 7.879163 5.805921 2.757697 4.049350 10.501377 11.631961 11.311997 9.057980 8.909160 8.050356 7.624183 6.596127 6.355539 11.099062 5.094323 5.240344 5.398982 2.229357 1.095592 2.133500 12.580198 11.446562 10.897656 12.097982 9.027313 9.739829 9.165933 8.315593 8.312644 10.130478 11.539780 11.834485 6.281148 4.612408 4.547202 6.271636 5.829589 4.589086 2.573900 3.143177 0.000000 2.441142 12.045390 8.607460 6.513036 3.797134 4.893464 10.949595 11.820111 11.424083 9.506548 9.603056 8.720048 8.347383 7.308085 7.099176 12.010992 5.887647 6.023293 6.858207 2.798888 2.174423 1.092979 12.870710 11.446684 10.752608 12.271256 9.108320 10.281540 10.183184 9.337486 8.779606 11.135661 12.194928 12.917647 6.764337 5.116176 5.343963 7.818577 7.189122 6.470496 3.612481 2.482392 3.137516 0.000000 0.5368676 0.0739590 0.0689589 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 83962 LenC2= 13555 LenP2D= 41325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1759.42902526938 -1758.88572583528 0.543299434099 -1759.36579175319 -0.480065917908 -1757.68488422383 1.680907529356 -1759.82410933693 -2.139225113097 -1759.81290098635 0.011208350585 -1759.90275401333 -0.089853026983 -1759.93478910943 -0.032035096099 -1759.93669183390 -0.001902724471 -1759.93728639010 -0.000594556203 -1759.93731927836 -0.000032888260 -1759.93732794459 -0.000008666230 -1759.93747739480 -0.000149450213 -1759.93748062583 -0.000003231028 -1759.93747920658 0.000001419256 -1759.93748149080 -0.000002284219 -1759.93748153570 -0.000000044900 -1759.93748153696 -0.000000001266 -1759.93748153728 -0.000000000318 -1759.93748153720 0.000000000081 -1759.93748154 20 1.755304055286e+03 -8.264443911975e+03 2.688791523144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 2.87283843e-01 1.56287889e+00 -1.50844070e-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 35 36 37 38 39 40 41 42 43 44 17 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 0.044393936 -0.009853410 -0.000214566 -0.050209769 -0.031288397 -0.016655240 -0.003522605 -0.058759835 0.007818221 0.050483650 0.059367645 -0.015270771 0.023553939 -0.029458788 0.005322708 -0.045274034 -0.022983827 0.006490717 0.032744624 0.006974081 0.017579118 -0.021185841 -0.008872202 0.023167511 -0.010228709 0.027687981 0.002424144 0.010499847 -0.002858666 -0.011176024 0.015688076 0.000317351 0.012325118 0.010892341 0.002096874 0.007289274 -0.005925905 0.053227966 -0.006309496 -0.041016662 -0.071315128 0.016742937 -0.074027891 0.032013021 -0.006376203 0.000343517 0.008073734 -0.024761409 0.074033933 -0.021637875 0.009383712 0.039545667 0.005237781 0.020607952 -0.003876621 -0.006757993 -0.006639597 0.027539412 0.021433828 -0.002278205 -0.007209710 -0.006988198 -0.006690223 -0.025801476 0.012328172 0.006968657 -0.006160596 -0.003225302 -0.000385448 0.005643857 -0.003862838 0.004579074 0.007986793 0.004355272 -0.001591037 -0.004838304 0.001603447 -0.004867653 0.001019227 0.001317998 0.005769818 -0.003669922 -0.005802162 -0.001035135 -0.009535161 0.002292790 -0.004665084 -0.006602909 -0.001682109 -0.008041530 -0.001823674 0.006393033 -0.001407150 0.006008065 0.001288668 -0.004704740 0.000745931 0.004350512 0.004746896 -0.005208478 -0.000275142 -0.003156265 -0.014645171 0.001099816 -0.008360616 0.011478065 0.008722489 -0.004234075 -0.012913594 0.017841591 -0.006737729 -0.005765348 -0.001717701 -0.001193427 0.001487908 -0.005884334 0.001241011 0.004949903 0.003661029 -0.002831613 -0.004720127 0.004420938 -0.008753369 -0.000960331 0.007021478 0.005025012 0.001025402 -0.004947402 -0.004406729 -0.004941252 0.005043818 0.005261455 0.074033933 0.020177511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1760.00971585467 -1760.00976745516 -0.000051600482 -1760.00976741542 0.000000039740 -1760.00986419680 -0.000096781387 -1760.00985810844 0.000006088367 -1760.00986777735 -0.000009668910 -1760.00986838015 -0.000000602802 -1760.00986850946 -0.000000129310 -1760.00986851196 -0.000000002503 -1760.00986851234 -0.000000000377 -1760.00986851233 0.000000000012 -1760.00986851231 0.000000000013 -1760.00986851 12 1.753269895469e+03 -8.148211034020e+03 2.631908430996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 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 -100.721156 -88.079533 -18.833365 -18.763336 -18.731827 -14.076241 -9.988580 -9.985014 -9.983318 -9.979746 -9.977818 -9.947226 -9.944335 -9.922666 -9.918864 -9.917012 -9.912902 -9.909731 -9.908405 -9.899723 -9.895889 -9.883128 -9.200026 -7.680226 -7.025780 -7.012350 -7.011462 -5.703783 -5.698775 -5.689046 -1.010791 -0.952029 -0.926761 -0.842044 -0.809458 -0.808875 -0.754271 -0.735040 -0.702322 -0.699725 -0.684514 -0.656770 -0.633969 -0.602648 -0.589372 -0.576099 -0.550367 -0.543711 -0.534020 -0.523062 -0.508454 -0.486336 -0.477006 -0.457187 -0.450087 -0.441462 -0.434686 -0.420165 -0.419062 -0.405720 -0.394854 -0.390280 -0.384835 -0.383648 -0.380828 -0.377264 -0.371354 -0.360456 -0.358469 -0.350389 -0.344112 -0.339848 -0.334213 -0.331639 -0.328176 -0.320996 -0.312534 -0.307952 -0.302732 -0.300063 -0.290559 -0.287189 -0.283494 -0.267044 -0.252346 -0.250177 -0.246749 -0.224144 -0.199768 -0.193286 -0.184464 -0.080522 -0.073479 -0.063332 -0.026614 0.004821 0.007504 0.015302 0.048062 0.058112 0.064661 0.081933 0.083776 0.088428 0.091735 0.098262 0.103515 0.110177 0.114978 0.117134 0.120133 0.127038 0.129605 0.135061 0.139801 0.145858 0.156601 0.158625 0.164271 0.172065 0.173364 0.179651 0.181084 0.194593 0.197826 0.199454 0.208760 0.211113 0.221208 0.223172 0.226382 0.233198 0.236412 0.247510 0.248733 0.250922 0.256354 0.258526 0.263518 0.265154 0.269836 0.272853 0.281197 0.284652 0.292408 0.294920 0.299849 0.304714 0.307002 0.313293 0.321515 0.325832 0.332921 0.336123 0.349155 0.363237 0.366058 0.368400 0.374623 0.383514 0.384477 0.396064 0.400306 0.408453 0.417956 0.428603 0.433856 0.439228 0.442183 0.452380 0.461748 0.469365 0.473190 0.486740 0.490489 0.499749 0.503442 0.511303 0.524370 0.529069 0.533255 0.535750 0.552169 0.573759 0.587200 0.599197 0.608520 0.627962 0.639037 0.641203 0.662567 0.664281 0.690513 0.699242 0.706779 0.731585 0.734606 0.753147 0.774785 0.791429 0.799768 0.810645 0.831327 0.846764 0.851537 0.862311 0.884108 0.892941 0.909796 0.924854 0.926830 0.935642 0.945531 0.953401 0.986033 0.999322 1.016863 1.034133 1.034506 1.044953 1.047960 1.055820 1.076905 1.087242 1.090897 1.105010 1.110679 1.123435 1.129833 1.143526 1.149710 1.154342 1.168202 1.173270 1.193437 1.198843 1.209326 1.223769 1.239871 1.266710 1.281248 1.299932 1.314115 1.393156 1.464307 1.478607 1.501882 1.686199 1.728477 1.813632 5.165956 5.185353 5.229460 5.854756 5.878347 5.886047 7.456743 8.687393 22.321580 22.352828 22.485290 22.521137 22.541644 22.559352 22.581152 22.585478 22.607324 22.626947 22.643014 22.657902 22.666400 22.701141 22.709510 22.732603 31.475167 41.477754 41.562582 41.602164 191.700178 217.571990 137.017002 121.096257 29.117360 29.116417 29.116947 22.044387 15.955884 15.958452 15.957366 15.955369 15.955967 15.958221 15.955693 15.957730 15.956800 15.953029 15.957033 15.956853 15.954389 15.956216 15.954478 15.957612 21.398103 18.393230 20.479137 20.497374 20.498103 17.453268 17.461001 17.473485 2.420042 2.503752 2.593998 2.089544 2.476330 1.460081 1.541694 1.933446 1.757273 1.683548 1.609505 1.599115 1.911711 1.649054 1.584876 1.553516 1.359616 1.375169 1.644242 1.652905 1.564594 1.455366 1.510325 1.362628 1.278886 1.142614 1.424234 1.262121 1.490947 1.418551 1.376322 1.345877 1.216085 1.298720 1.307285 1.245267 1.195123 1.646573 1.586117 1.430783 1.905245 1.714649 1.445793 1.678272 1.354654 1.531895 1.446770 1.453337 1.265900 1.550217 1.532679 1.437575 2.372106 1.444237 1.956682 1.622063 1.861626 2.416050 1.970537 1.884752 2.368911 1.979698 1.769766 2.035821 2.691665 1.936892 2.881964 2.131501 1.781651 1.979285 1.193540 1.198629 1.188455 1.445011 1.224729 1.177435 1.213745 1.359250 1.073943 1.171396 1.290762 1.148571 1.299206 1.282094 1.312388 1.173136 1.196735 1.243854 1.437544 1.204323 1.472802 1.404714 1.450642 1.400280 1.540818 1.277601 1.269482 1.453298 1.613151 1.605418 1.435916 1.517574 1.175501 1.481049 1.421951 1.376450 1.383626 1.701329 1.505196 1.420067 1.394784 1.565147 1.508937 1.587165 1.554222 1.637580 1.557883 1.585680 1.425312 1.633577 1.680930 1.821968 1.474473 1.555688 1.794515 1.903497 2.056894 1.933768 2.007939 2.146445 1.758186 2.123439 2.278694 2.510782 2.573644 2.256470 2.115781 2.039310 2.104867 2.296430 2.248893 1.846357 2.258713 2.033150 2.057423 2.496826 2.776360 2.237554 2.377883 2.385842 2.497797 2.332219 2.556907 2.430924 2.160246 2.298602 2.149954 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0.37314 1.17437 0.81401 0.71857 0.63124 0.86388 0.90811 0.79800 0.11760 0.10587 0.02034 1.17425 0.81432 0.73362 0.61092 0.92819 0.86445 0.87921 0.22480 0.13253 0.14607 1.17424 0.81433 0.73270 0.60414 0.93154 0.84403 0.89775 0.23774 0.09956 0.19436 1.17433 0.81402 0.72506 0.56459 0.85230 0.87079 0.89447 0.01163 -0.00637 0.08800 1.17425 0.81404 0.72199 0.67308 0.87232 0.87744 0.93770 0.11837 0.07955 0.27338 1.17423 0.81403 0.72219 0.67295 0.85908 0.93071 0.90311 0.06558 0.23784 0.15965 1.17462 0.81369 0.78365 0.38950 0.92173 0.83549 0.70346 0.09480 0.07719 0.15492 1.17459 0.81371 0.78039 0.37960 0.89739 0.84727 0.72198 -0.00892 0.08039 0.15637 1.17420 0.81394 0.73148 0.50662 0.86926 0.89252 0.88914 -0.04635 -0.00873 0.25991 1.17428 0.81437 0.72213 0.81944 0.95105 0.83317 0.90518 0.24460 0.16462 0.21120 1.17453 0.81380 0.77623 0.37082 0.90586 0.87176 0.73651 -0.03496 -0.09129 0.10037 1.17421 0.81421 0.72275 0.67614 0.94455 0.84706 0.90293 0.15183 0.08376 0.16602 1.17426 0.81437 0.72698 0.69047 0.93831 0.87989 0.88092 0.24448 0.16787 0.16988 1.17442 0.81415 0.75194 0.65261 0.86072 0.75264 0.97826 0.07693 0.07448 0.20072 1.17441 0.81419 0.76006 0.42822 0.88053 0.81465 0.90495 -0.05785 0.18600 0.10532 1.17458 0.81414 0.76627 0.64118 0.76962 0.83441 0.92680 0.03055 0.25701 0.20682 0.51110 0.22728 0.51280 0.24948 0.51242 0.25317 0.51240 0.23614 0.51360 0.27550 0.50877 0.23571 0.50352 0.24461 0.50458 0.24989 0.50884 0.23933 0.51099 0.22563 0.50780 0.23350 0.50641 0.23924 0.50364 0.22262 0.51060 0.25922 0.41902 0.18761 0.50887 0.23875 0.51075 0.26463 0.51091 0.26918 0.51032 0.26372 0.51244 0.26397 0.50755 0.22644 0.50824 0.22205 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 Cl 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 -0.020840 0.172039 -0.259908 -0.368887 -0.212302 -0.328717 -0.151973 -0.508355 -0.530391 0.011183 -0.542119 -0.539376 0.050951 0.157239 -0.082010 -0.840037 0.376359 -0.483441 -0.687429 -0.336863 -0.010492 -0.421365 0.261624 0.237717 0.234405 0.251463 0.210907 0.255517 0.251867 0.245531 0.251825 0.263385 0.258699 0.254351 0.273734 0.230178 0.393372 0.252380 0.224617 0.219901 0.225957 0.223593 0.266004 0.269709 0.00000 9.95327707e-02 1.64070670e+00 1.21409831e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2530 4.1703 0.0031 4.1779 -148.4521 -152.5951 -141.6556 -6.1289 1.2362 3.7401 -0.8845 -5.0275 5.9120 -6.1289 1.2362 3.7401 -166.7223 8.4665 44.2668 -6.3964 46.7902 23.2956 -16.4999 3.3935 10.9398 20.7195 -18039.8146 -2050.8473 -865.0311 -267.4920 -69.8867 -125.3943 223.4512 -50.0088 154.4462 -2986.4989 -2755.2208 -483.9245 17.9970 27.8998 -24.2713 0 -1760.0098685 5.544E-9 2.725E-5 -0.6576063,-3.7377884,4.3953947,-4.556661,0.9191008,2.7806556 C01 [X(C16H22Cl1N1O3S1)] 0.0995328 1.6407067 0.0012141 @ -0.000046682 0.000011626 0.000010973 0.000002925 0.000012887 -0.000010486 -0.000009711 0.000019060 -0.000012386 0.000034806 0.000055400 0.000010154 0.000014804 0.000072702 0.000015611 0.000041151 -0.000057037 0.000034293 -0.000031886 0.000032023 0.000052257 -0.000043342 -0.000020760 -0.000032502 0.000054298 -0.000036039 -0.000001396 0.000069370 0.000031113 -0.000020908 -0.000021907 0.000003782 -0.000009612 -0.000052329 0.000006292 -0.000027302 0.000033817 -0.000020401 -0.000013100 -0.000039462 -0.000101724 0.000051170 -0.000004427 0.000039965 0.000011481 -0.000010473 -0.000034072 0.000026224 0.000032641 -0.000011908 -0.000034362 0.000018327 -0.000035594 -0.000045918 -0.000013239 0.000020326 0.000022217 -0.000058042 -0.000080625 0.000013698 0.000018998 -0.000007271 -0.000013174 0.000041820 -0.000015427 0.000011306 0.000007841 -0.000010372 0.000014367 0.000018581 0.000007033 -0.000010257 -0.000014204 0.000001886 0.000009224 -0.000002396 -0.000016726 -0.000000728 -0.000021925 -0.000003300 0.000004879 0.000006438 -0.000008396 -0.000009279 -0.000008694 -0.000000707 -0.000001911 -0.000000905 0.000004988 0.000020204 0.000021766 -0.000003203 -0.000001227 -0.000004377 0.000005242 -0.000001447 -0.000003365 0.000006650 0.000010514 0.000014500 0.000032429 0.000004175 -0.000013815 -0.000012263 -0.000000753 -0.000014099 0.000001370 -0.000005857 -0.000035219 0.000073256 -0.000050647 0.000008677 0.000007534 -0.000002448 0.000007268 0.000004104 -0.000019130 0.000004288 -0.000004537 -0.000012890 0.000001829 0.000005702 0.000010069 0.000004218 0.000010539 0.000000147 -0.000002490 0.000016468 0.000005916 -0.000005372 -0.000002013 -0.000001160 321.69409999999976 AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000177988 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.69409999999976 0 1 AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13069.inp" -scrdir="/scratch/" chk=000177988-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177988 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 35 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 34.9688527 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 3 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 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| 0.000245 0.000057 0.087262 0.025948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.0228464014 280 640 280 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 44 44 44 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 0 321.69409999999976 AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.689681 0.000000 10.011119 5.732537 0.000000 8.167614 5.694549 4.841850 0.000000 4.986658 8.811621 5.262530 3.702309 0.000000 6.353045 7.389934 4.295636 2.402987 1.449468 0.000000 12.796951 1.876008 4.929419 4.937500 7.983089 6.541751 0.000000 13.771059 2.876305 5.449574 6.200886 9.009942 7.602837 1.536205 0.000000 13.434697 2.912438 6.145872 5.631325 8.824230 7.396589 1.535277 1.537306 0.000000 11.323072 2.905369 3.703713 3.692715 6.485813 5.055068 1.533963 2.624204 2.648311 0.000000 11.235770 3.389698 2.416668 4.227102 6.284006 4.948261 2.554563 3.324123 3.906825 1.541602 0.000000 10.444575 3.353560 4.238371 2.414388 5.687408 4.243796 2.568450 3.951306 3.492259 1.541308 2.495223 0.000000 9.885034 4.803871 1.276477 3.747317 4.962970 3.746297 3.938653 4.700465 5.158317 2.580494 1.534592 2.964896 0.000000 8.974893 4.746599 3.710110 1.323229 4.174358 2.729041 3.911123 5.136278 4.814301 2.535293 2.906723 1.515317 2.522595 0.000000 8.667659 5.328120 2.433358 2.418155 3.712756 2.370875 4.439896 5.440059 5.499598 2.931587 2.581021 2.582221 1.478928 1.441547 0.000000 13.647943 1.888291 6.986259 5.515952 9.010031 7.609480 2.921093 4.088307 3.359703 3.772316 4.682207 3.524479 5.873552 4.958359 5.952379 0.000000 7.323884 6.770726 2.967245 2.850731 2.395251 1.343397 5.890916 6.835929 6.881961 4.369620 3.946038 3.908541 2.571449 2.500828 1.464553 7.311286 0.000000 7.213317 7.776566 2.852570 4.361013 2.768721 2.467228 6.905685 7.674441 7.955683 5.410226 4.651440 5.225379 3.119873 3.929237 2.645759 8.544810 1.512298 0.000000 7.598078 8.079956 3.252581 5.122928 3.431595 3.333826 7.539841 8.399620 8.769371 6.132352 5.143354 5.878092 3.700269 4.677576 3.444619 8.894946 2.535072 1.555456 0.000000 4.188285 9.540861 6.575602 3.982549 1.497417 2.390744 8.670033 9.732215 9.332442 7.232752 7.303015 6.269394 6.118240 4.824339 4.740210 9.478851 3.626431 4.206662 4.922557 0.000000 2.778107 10.938930 7.647288 5.433764 2.400506 3.679840 10.121902 11.180157 10.823069 8.666843 8.623285 7.715012 7.348504 6.251451 6.042390 10.886759 4.785890 5.012183 5.484992 1.503119 0.000000 1.809043 12.001149 8.527319 6.450773 3.443413 4.708053 11.048332 12.012110 11.644357 9.586692 9.586872 8.717438 8.290697 7.263120 7.023140 11.959294 5.744164 5.836001 6.444895 2.492384 1.350502 0.000000 14.781920 2.923144 6.110789 7.145853 9.964428 8.555179 2.264276 1.092512 2.259175 3.532737 4.006268 4.812390 5.465209 6.057903 6.326483 4.271368 7.740002 8.517287 9.127969 10.732868 12.170450 13.034851 0.000000 13.440457 3.802491 5.026569 6.282975 8.754452 7.404422 2.259140 1.095253 2.273193 2.773569 3.257588 4.243746 4.432256 5.178183 5.259256 5.065868 6.556836 7.255666 8.086594 9.521409 10.940897 11.693839 1.843982 0.000000 12.858626 3.850114 6.232312 5.309848 8.433485 7.047648 2.259754 2.272584 1.095501 2.814119 4.207300 3.506408 5.219590 4.632738 5.364721 4.070711 6.639628 7.749678 8.723006 8.826555 10.323080 11.054088 3.155851 2.579952 0.000000 14.268661 2.995916 7.127581 6.328567 9.694783 8.260088 2.272858 2.258327 1.093677 3.571300 4.806709 4.196099 6.118751 5.614093 6.420501 3.060724 7.816166 8.942085 9.695941 10.137299 11.633161 12.478286 2.541581 3.153478 1.841039 0.000000 11.072732 3.842965 3.838678 3.818832 6.394320 5.010587 2.137872 2.712822 2.683530 1.112434 2.164591 2.162963 2.823614 2.781251 3.066644 4.605318 4.353922 5.346105 6.311604 7.067215 8.514585 9.308121 3.767006 2.509394 2.457756 3.736836 0.000000 11.951571 3.736213 2.523963 5.237263 7.058042 5.784169 2.810549 3.046084 4.021169 2.205873 1.104142 3.479783 2.139624 3.920211 3.433930 5.280159 4.674140 5.133503 5.640644 8.129659 9.421204 10.317640 3.600127 2.754556 4.377946 4.941612 2.530742 0.000000 11.663327 2.941744 2.898750 4.552091 6.676690 5.364167 2.793478 3.739388 4.306529 2.168185 1.110813 2.753117 2.155940 3.295778 3.090003 4.302574 4.412536 5.106255 5.290234 7.725510 9.001958 10.062926 4.205808 3.924719 4.804591 5.034824 3.079009 1.776858 0.000000 10.886911 2.899532 4.552344 2.906895 6.105464 4.707125 2.806227 4.316192 3.927694 2.166337 2.749733 1.110379 3.344005 2.141038 3.087995 2.973948 4.375637 5.640498 6.016523 6.735844 8.117393 9.220753 4.992993 4.788804 4.193094 4.445301 3.076577 3.772612 2.539622 0.000000 10.604050 3.695860 5.247575 2.506943 6.092552 4.688095 2.847530 4.167876 3.301807 2.212215 3.483472 1.104343 3.975572 2.133679 3.425566 3.373591 4.605546 6.010422 6.770781 6.427985 7.906750 8.848132 5.054363 4.540451 3.126592 3.864293 2.530378 4.369340 3.781792 1.784521 0.000000 12.705970 2.509058 6.707507 4.645676 8.160751 6.798180 3.243532 4.629087 3.819743 3.648695 4.567547 2.961718 5.531234 4.254570 5.369328 1.099847 6.636017 7.942397 8.277070 8.563264 9.946675 11.042241 5.007495 5.484731 4.315836 3.726454 4.492043 5.354789 4.199154 2.307726 2.758277 0.000000 13.962456 2.485851 7.506891 5.816980 9.422831 8.009816 2.984502 3.916766 2.880755 3.998026 5.148989 3.860197 6.364105 5.331819 6.400931 1.101228 7.762878 9.038991 9.545254 9.789002 11.236913 12.233651 4.126324 4.909009 3.505475 2.333715 4.616498 5.664264 4.973507 3.594838 3.449665 1.804652 0.000000 14.462246 2.433957 7.773998 6.411328 9.846079 8.475118 3.861218 4.902279 4.296709 4.770073 5.513014 4.514043 6.718609 5.889678 6.844882 1.101652 8.180748 9.380867 9.599036 10.324886 11.693876 12.811071 4.885530 5.928712 5.081103 3.843327 5.654881 6.069351 4.972526 3.812582 4.412074 1.802383 1.799658 0.000000 8.079605 7.587476 2.204897 4.867041 3.763886 3.303102 6.603328 7.178154 7.630094 5.163006 4.276562 5.297500 2.785079 4.193888 2.794402 8.553259 2.137483 1.099426 2.168040 5.131161 5.979618 6.696070 7.988016 6.646503 7.445654 8.659999 5.008475 4.540024 4.851971 5.784811 6.130796 8.076163 9.005731 9.412366 0.000000 6.279585 8.746258 3.871134 4.799319 2.347112 2.582621 7.781805 8.523044 8.724782 6.261401 5.638983 6.002153 4.121655 4.611628 3.479887 9.417824 2.136817 1.103580 2.185180 3.688411 4.296292 4.960055 9.413911 8.053041 8.409979 9.722261 6.074028 6.106266 6.156598 6.494224 6.670677 8.768433 9.856051 10.283976 1.809140 0.000000 6.906323 6.812366 4.748857 1.358862 2.347037 1.153428 6.012251 7.183167 6.773799 4.619161 4.821946 3.554205 3.914743 2.125977 2.436179 6.795123 2.088119 3.479747 4.276301 2.731720 4.163186 5.208759 8.145325 7.115299 6.408763 7.552903 4.633341 5.765158 5.192789 4.016703 3.812139 5.925823 7.145526 7.664783 4.192841 3.710607 0.000000 8.618775 7.302391 2.701523 5.135244 4.221910 3.802734 6.927289 7.792562 8.256552 5.623296 4.480885 5.469297 3.187704 4.480549 3.256559 8.229953 2.819435 2.196990 1.102580 5.688613 6.383867 7.414847 8.434139 7.550094 8.339298 9.145663 5.954120 4.956573 4.468038 5.472358 6.455443 7.682986 8.945699 8.872564 2.485166 3.100324 4.548044 0.000000 7.746488 8.969904 3.786076 6.181398 4.128194 4.264055 8.405526 9.152452 9.632486 7.019221 5.932025 6.893738 4.493397 5.717323 4.418861 9.891194 3.482061 2.186714 1.104145 5.593681 5.947666 6.771289 9.847610 8.758464 9.585923 10.587027 7.141455 6.280394 6.100206 7.052228 7.801501 9.316023 10.542384 10.585930 2.510886 2.501878 5.281544 1.784740 0.000000 6.981204 8.448287 4.163376 5.025765 3.017957 3.170040 8.022526 9.022110 9.248154 6.613087 5.763195 6.108209 4.378010 4.830370 3.827650 9.066051 2.797089 2.211233 1.104294 4.423044 4.844133 5.911700 9.768343 8.799391 9.187472 10.122858 6.854984 6.400678 5.812567 6.158129 6.926462 8.344546 9.748370 9.727878 3.097407 2.553554 4.069336 1.801137 1.789866 0.000000 4.821592 9.145547 6.840390 3.522369 2.124387 2.552485 8.414959 9.590660 9.068352 7.057994 7.253269 5.911962 6.217682 4.562313 4.767836 8.897937 3.889394 4.746374 5.334297 1.108702 2.162650 3.247007 10.570222 9.503213 8.602220 9.787763 7.003657 8.174659 7.574482 6.274434 5.976839 7.924211 9.220294 9.693168 5.693194 4.441443 2.456702 5.950487 6.135159 4.739509 0.000000 4.444968 9.592995 6.694171 4.039704 2.137765 2.697192 8.538592 9.493810 9.045953 7.119843 7.328629 6.255590 6.200487 4.869668 4.844353 9.529714 3.839086 4.469022 5.465113 1.106413 2.180539 2.637410 10.535522 9.218573 8.431046 9.869386 6.793800 8.093745 7.886996 6.880172 6.306908 8.664599 9.723217 10.443971 5.233078 3.897646 2.928135 6.220573 6.111971 5.151800 1.807299 0.000000 2.946099 11.155453 7.879162 5.805921 2.757696 4.049351 10.501377 11.631961 11.311996 9.057980 8.909160 8.050355 7.624183 6.596126 6.355539 11.099061 5.094322 5.240343 5.398983 2.229357 1.095592 2.133500 12.580197 11.446562 10.897655 12.097981 9.027313 9.739829 9.165933 8.315592 8.312643 10.130478 11.539780 11.834485 6.281148 4.612408 4.547202 6.271636 5.829589 4.589086 2.573900 3.143177 0.000000 2.441142 12.045390 8.607461 6.513037 3.797134 4.893465 10.949596 11.820112 11.424083 9.506549 9.603057 8.720048 8.347383 7.308085 7.099176 12.010992 5.887647 6.023293 6.858208 2.798889 2.174424 1.092979 12.870711 11.446685 10.752608 12.271256 9.108321 10.281541 10.183185 9.337486 8.779606 11.135662 12.194929 12.917648 6.764337 5.116176 5.343964 7.818577 7.189122 6.470496 3.612481 2.482392 3.137516 0.000000 C16H22ClNO3S 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 0 321.69409999999976 AuxInfo=1/0/N:19,16,18,21,8,9,22,20,11,12,10,17,13,14,15,7,1,6,3,4,5,2/E:(5,6)(9,10)(13,14)(19,20)/CRV:4.3,7.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44ClSO1O1ONCCCCCCC3C3C3CC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s7;s7s8;s7;s10;s10;s3s11;s4s12;s13s14;s2;s6s15;s17;s18;s5;s20;s1s21;s8;s8;s9;s9;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s6;s19;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5368676 0.0739590 0.0689589 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= 17020 NPrTT= 83962 LenC2= 13555 LenP2D= 41325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 254 254 254 254 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1759.54969029138 -1758.98009146805 0.569598823328 -1759.34375265736 -0.363661189302 -1757.77179979499 1.571952862362 -1759.94932461969 -2.177524824696 -1759.84814873950 0.101175880186 -1759.96984156304 -0.121692823532 -1760.00752432957 -0.037682766532 -1760.00934161266 -0.001817283089 -1760.00973333168 -0.000391719019 -1760.00976119834 -0.000027866667 -1760.00976461366 -0.000003415323 -1760.00976716891 -0.000002555246 -1760.00976717205 -0.000000003140 -1760.00976725876 -0.000000086706 -1760.00976764567 -0.000000386910 -1760.00976767552 -0.000000029853 -1760.00976767797 -0.000000002454 -1760.00976767801 -0.000000000041 -1760.00976767810 -0.000000000087 -1760.00976767807 0.000000000032 -1760.00976768 21 1.753270469489e+03 -8.148212253347e+03 2.631909169778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944422. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.06D+02 1.13D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.27D+02 3.22D+00. 132 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.47D-01 7.59D-02. 132 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.52D-04 3.75D-03. 86 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.94D-08 2.89D-05. 7 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.74D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.41D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.798 -0.571 205.271 -5.262 5.930 161.710 494.291 18.917 429.715 -21.799 23.924 285.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4426.600S 2017-09-14T08:30:23.000+02:00 -100.72114 -88.07954 -18.83336 -18.76333 -18.73182 -14.07623 -9.98856 -9.98501 -9.98330 -9.97973 -9.97780 -9.94722 -9.94432 -9.92266 -9.91887 -9.91699 -9.91290 -9.90974 -9.90840 -9.89972 -9.89588 -9.88313 -9.20001 -7.68023 -7.02577 -7.01234 -7.01145 -5.70379 -5.69878 -5.68905 -1.01079 -0.95202 -0.92675 -0.84204 -0.80945 -0.80887 -0.75427 -0.73503 -0.70232 -0.69972 -0.68451 -0.65676 -0.63396 -0.60265 -0.58937 -0.57609 -0.55037 -0.54370 -0.53402 -0.52306 -0.50845 -0.48634 -0.47700 -0.45718 -0.45008 -0.44146 -0.43468 -0.42016 -0.41906 -0.40572 -0.39485 -0.39028 -0.38483 -0.38365 -0.38083 -0.37726 -0.37136 -0.36045 -0.35847 -0.35038 -0.34411 -0.33984 -0.33421 -0.33163 -0.32818 -0.32099 -0.31253 -0.30795 -0.30273 -0.30006 -0.29056 -0.28719 -0.28349 -0.26705 -0.25234 -0.25018 -0.24674 -0.22414 -0.19976 -0.19329 -0.18446 -0.08051 -0.07347 -0.06332 -0.02660 0.00482 0.00751 0.01530 0.04807 0.05812 0.06465 0.08194 0.08378 0.08844 0.09174 0.09825 0.10352 0.11019 0.11498 0.11714 0.12014 0.12705 0.12962 0.13507 0.13981 0.14587 0.15660 0.15864 0.16428 0.17208 0.17338 0.17965 0.18109 0.19459 0.19783 0.19946 0.20877 0.21112 0.22122 0.22318 0.22638 0.23322 0.23643 0.24755 0.24875 0.25093 0.25637 0.25854 0.26354 0.26517 0.26984 0.27287 0.28121 0.28466 0.29242 0.29493 0.29986 0.30473 0.30704 0.31332 0.32155 0.32585 0.33296 0.33614 0.34916 0.36328 0.36606 0.36844 0.37463 0.38352 0.38450 0.39607 0.40032 0.40847 0.41795 0.42863 0.43386 0.43926 0.44222 0.45238 0.46177 0.46937 0.47321 0.48676 0.49054 0.49976 0.50346 0.51132 0.52440 0.52909 0.53327 0.53577 0.55219 0.57378 0.58723 0.59923 0.60854 0.62798 0.63905 0.64122 0.66258 0.66429 0.69053 0.69926 0.70684 0.73159 0.73462 0.75317 0.77480 0.79144 0.79978 0.81067 0.83133 0.84676 0.85154 0.86231 0.88410 0.89294 0.90979 0.92485 0.92683 0.93564 0.94554 0.95342 0.98606 0.99933 1.01687 1.03414 1.03451 1.04495 1.04799 1.05583 1.07692 1.08725 1.09090 1.10503 1.11066 1.12344 1.12985 1.14355 1.14972 1.15435 1.16820 1.17328 1.19344 1.19885 1.20933 1.22377 1.23987 1.26671 1.28125 1.29996 1.31413 1.39316 1.46431 1.47861 1.50190 1.68621 1.72850 1.81364 5.16595 5.18536 5.22946 5.85478 5.87838 5.88606 7.45674 8.68742 22.32160 22.35284 22.48529 22.52114 22.54164 22.55936 22.58117 22.58548 22.60733 22.62694 22.64303 22.65790 22.66641 22.70115 22.70952 22.73262 31.47518 41.47776 41.56259 41.60218 191.70017 217.57201 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 Cl 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 -0.020845 0.171958 -0.259974 -0.368947 -0.212321 -0.328775 -0.151720 -0.508518 -0.530430 0.011175 -0.542127 -0.539279 0.051015 0.157308 -0.081896 -0.840047 0.376350 -0.483226 -0.687549 -0.336795 -0.010447 -0.421382 0.261638 0.237728 0.234416 0.251429 0.210843 0.255534 0.251860 0.245503 0.251823 0.263386 0.258705 0.254358 0.273643 0.230123 0.393381 0.252374 0.224625 0.219917 0.225941 0.223571 0.265977 0.269696 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 Cl S O O O N C C C C C C C C C C C C C C C C -0.020845 0.171958 -0.259974 -0.368947 -0.212321 0.064606 -0.151720 -0.009151 -0.044584 0.222018 -0.034733 -0.041953 0.051015 0.157308 -0.081896 -0.063598 0.376350 0.020540 0.009367 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