Gaussian 09 GINC-KIMIK2021 CBGUSER 000145944 EM64L-G09RevD.01 21-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 328.1982999999998 0 1 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24627.inp" -scrdir="/scratch/" chk=000145944.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145944 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 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 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 19 19 19 20 21 21 22 22 23 23 24 25 13 16 18 20 12 13 28 11 16 29 9 18 40 15 41 42 20 43 24 25 13 14 26 17 18 27 30 31 32 16 19 33 34 35 36 37 38 39 21 22 23 24 44 25 45 46 47 1.2293 1.2292 1.2294 1.2285 1.4395 1.3912 1.0162 1.4606 1.3797 1.0161 1.3734 1.3838 1.0145 1.4606 1.0193 1.0195 1.3817 1.0139 1.3519 1.3519 1.5235 1.5235 1.0962 1.5206 1.5227 1.0967 1.0952 1.0952 1.096 1.5235 1.5237 1.096 1.0961 1.0952 1.0952 1.0961 1.0955 1.0956 1.4861 1.3904 1.3905 1.3856 1.0847 1.3857 1.084 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 11 11 16 9 9 18 15 15 41 7 7 20 24 6 6 6 13 13 14 5 5 5 17 17 18 1 1 5 11 11 11 30 30 31 8 8 8 16 16 19 2 2 6 12 12 12 34 34 35 3 3 7 15 15 15 37 37 38 4 4 9 20 20 22 21 21 24 21 21 25 10 10 22 10 10 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 28 28 16 29 29 18 40 40 41 42 42 20 43 43 25 13 14 26 14 26 26 17 18 27 18 27 27 5 11 11 30 31 32 31 32 32 16 19 33 19 33 33 6 15 15 34 35 36 35 36 36 7 12 12 37 38 39 38 39 39 9 21 21 22 23 23 24 44 44 25 45 45 22 46 46 23 47 47 123.0073 117.9346 118.8802 122.2678 117.9574 119.5784 119.0188 116.7767 124.1981 109.6585 109.5961 106.1625 118.7073 115.9244 125.2589 116.3619 108.3125 110.2476 108.3116 110.2837 109.8086 109.8371 111.1088 108.3252 108.1283 110.8963 109.1476 109.1721 124.5313 123.2523 112.2135 110.9135 110.8479 111.3267 108.303 107.5543 107.7512 108.3087 110.2387 108.4858 110.2775 109.9961 109.5035 125.2719 123.2564 111.4688 111.2818 110.9048 110.9854 107.7163 107.5125 108.2908 124.9821 123.0719 111.9064 111.5133 111.1888 110.6772 108.1993 107.2259 107.8686 124.9583 119.3538 115.6827 120.1355 120.1278 119.7367 117.9074 122.0562 120.0359 117.9063 123.1934 118.8806 124.0463 115.1644 120.7893 124.0415 115.1527 120.8048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 13 13 13 28 28 28 12 12 28 28 16 16 16 29 29 29 11 11 29 29 18 18 40 40 9 9 40 40 41 41 41 42 42 42 7 7 43 43 25 25 24 24 6 6 14 14 26 26 6 6 6 13 13 13 26 26 26 5 5 5 18 18 18 27 27 27 5 5 17 17 27 27 8 8 19 19 33 33 8 8 8 16 16 16 33 33 33 4 4 9 9 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 45 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 9 9 9 9 18 18 18 18 15 15 15 15 15 15 20 20 20 20 24 24 25 25 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 18 27 17 18 27 1 11 1 11 13 14 26 13 14 26 2 15 2 15 20 43 20 43 3 12 3 12 16 19 33 16 19 33 4 21 4 21 22 46 23 47 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 3 7 3 7 3 7 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 22 23 22 23 24 44 24 44 25 45 25 45 10 46 10 46 10 47 10 47 150.3199 -87.6329 30.561 -34.5887 87.4586 -154.3476 -0.0088 -179.4031 -175.0561 5.5497 -88.8294 150.4205 30.2175 86.0524 -34.6977 -154.9008 -0.0019 -179.3979 -174.8033 5.8007 -89.9963 93.6062 89.121 -87.2765 -0.0022 177.7623 -179.0495 -1.285 179.2843 58.5495 -61.3483 -64.5517 174.7135 54.8157 -0.0073 -179.1639 176.0243 -3.1323 -0.019 -179.9341 0.016 -179.6162 -31.5165 147.8868 89.2112 -91.3855 -149.6136 29.7897 -179.2727 -58.9236 61.0041 61.1653 -178.4856 -58.5579 -59.993 60.3562 -179.7161 61.2642 -58.6278 -179.0473 -59.2759 -179.1679 60.4126 -179.5858 60.5223 -59.8972 -33.9721 148.2136 88.2052 -89.6091 -151.4995 30.6862 -31.5139 147.8964 89.1968 -91.393 -149.9259 29.4844 60.776 -60.0783 -179.949 -58.7718 -179.6261 60.5032 -179.9431 59.2026 -60.6682 -26.1889 153.7886 153.0181 -27.0044 179.9785 -0.2787 0.0009 179.7437 -179.9811 -1.6199 -0.0035 178.3576 0.011 179.9216 -179.7372 0.1734 -0.0052 179.6071 -178.439 1.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14002 LenP2D= 42552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.50D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00218 0.00379 0.00469 0.00478 0.00503 0.00637 0.00704 0.00812 0.00908 0.01195 0.01369 0.01590 0.01690 0.01787 0.01865 0.02000 0.02057 0.02212 0.02233 0.02252 0.02269 0.02295 0.02298 0.02309 0.02323 0.02657 0.02949 0.03455 0.04107 0.04369 0.04620 0.04756 0.04912 0.05251 0.05319 0.05366 0.05468 0.05571 0.05647 0.05763 0.05775 0.05820 0.05983 0.07028 0.07334 0.07738 0.14367 0.15194 0.15416 0.15855 0.15914 0.15930 0.15984 0.16000 0.16000 0.16003 0.16017 0.16028 0.16035 0.16045 0.16072 0.16097 0.16160 0.16264 0.16331 0.18088 0.18521 0.18993 0.19107 0.19348 0.19689 0.22008 0.22201 0.22500 0.22911 0.23909 0.24137 0.24612 0.24750 0.25064 0.25129 0.25437 0.25812 0.26371 0.27245 0.29179 0.30015 0.30179 0.30410 0.30689 0.31641 0.33914 0.34030 0.34098 0.34121 0.34132 0.34162 0.34164 0.34197 0.34208 0.34220 0.34228 0.34251 0.34571 0.35198 0.35383 0.35408 0.35442 0.35615 0.37018 0.38364 0.43494 0.43559 0.44359 0.44519 0.44874 0.45093 0.45575 0.45655 0.47085 0.47506 0.47769 0.48885 0.49277 0.50213 0.51481 0.52801 0.53919 0.55588 0.60837 0.83049 0.90104 0.91341 0.92078 RFO step: Lambda=-5.94780210D-08. 1 2 3 0.00117925 0.00000113 0.00000000 0.00000065 0.00000041 0.00000041 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 R46 R47 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 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 D106 D107 2.41571 2.42254 2.41126 2.40676 2.80204 2.58842 1.96139 2.80612 2.59353 1.93066 2.64025 2.60316 1.96840 2.77584 1.93204 1.93840 2.60707 1.93952 2.58565 2.58255 2.94117 2.89854 2.09285 2.90054 2.92849 2.09509 2.08193 2.08649 2.08621 2.91574 2.92383 2.12056 2.08444 2.08588 2.08204 2.08499 2.08688 2.09365 2.84406 2.67725 2.68185 2.66632 2.06720 2.66966 2.07040 2.07018 2.07056 2.12671 2.09117 2.05227 2.13874 2.05375 2.09061 2.04188 2.07454 2.16080 2.00036 1.96911 1.99008 2.10527 1.95649 2.22052 2.03809 1.93938 1.92586 1.85525 1.93964 1.87020 1.93104 1.92225 1.94108 1.86822 1.93242 1.92815 1.87010 2.14642 2.13426 2.00241 1.92012 1.92812 1.93755 1.89863 1.86072 1.91719 1.86686 1.92732 1.97444 1.99545 1.82328 1.87649 2.11805 2.10724 2.05721 1.93488 1.92370 1.92209 1.90926 1.87141 1.90151 2.10812 2.17480 2.00010 1.92967 1.90626 1.96692 1.87749 1.92037 1.85967 2.11508 2.14420 2.02389 2.04642 2.17953 2.05719 2.07982 2.07736 2.12599 2.07522 2.13977 2.06803 2.15654 2.01932 2.10733 2.15948 2.02035 2.10335 2.75200 -1.38213 0.65521 -0.21255 1.93651 -2.30934 0.12524 -3.03068 3.09356 -0.06236 -1.39934 2.72419 0.62968 1.72801 -0.43165 -2.52616 0.09871 -3.00314 -3.02836 0.15298 3.07150 -0.02743 0.04260 -3.05633 0.02911 -3.13105 3.05189 -0.10827 -2.88384 1.21808 -0.88590 -0.56721 -2.74848 1.43072 -0.01670 3.13188 3.07525 -0.05936 -0.00369 3.13734 0.00452 -3.13330 -1.96654 1.18927 0.18524 -2.94214 2.29685 -0.83052 -3.10072 -1.00425 1.12707 1.02296 3.11943 -1.03243 -1.05249 1.04398 -3.10789 1.12084 -0.99566 -3.09414 -1.03327 3.13341 1.03493 -3.10214 1.06454 -1.03394 -1.98735 1.17362 0.15586 -2.96635 2.25964 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-0.00046 -0.00031 0.00165 0.00171 0.00165 0.00171 -0.00003 -0.00005 -0.00009 -0.00011 -0.00003 0.00012 0.00003 0.00019 0.00005 0.00009 0.00007 0.00010 0.00008 0.00001 -0.00008 -0.00014 0.00002 -0.00003 -0.00008 0.00004 0.00012 0.00006 -0.00004 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00013 0.00003 0.00002 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00004 0.00008 -0.00002 -0.00006 0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00018 0.00004 0.00014 0.00002 -0.00002 -0.00002 0.00002 -0.00029 0.00011 -0.00001 -0.00012 0.00001 0.00005 0.00004 -0.00009 0.00000 -0.00003 0.00004 0.00003 0.00000 0.00005 -0.00009 0.00016 -0.00031 -0.00010 0.00000 0.00017 0.00008 -0.00001 0.00002 -0.00001 -0.00006 -0.00011 -0.00003 -0.00001 0.00009 0.00012 -0.00003 -0.00004 -0.00005 0.00014 -0.00009 0.00007 0.00005 -0.00005 0.00000 -0.00004 0.00001 0.00002 0.00007 0.00005 -0.00011 0.00003 0.00008 -0.00011 -0.00015 -0.00006 0.00009 0.00004 0.00012 -0.00004 -0.00007 -0.00003 0.00009 -0.00005 0.00005 -0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00023 -0.00033 -0.00046 -0.00023 -0.00033 -0.00047 -0.00003 -0.00010 -0.00003 -0.00010 0.00019 0.00018 0.00025 -0.00048 -0.00049 -0.00042 -0.00037 -0.00038 0.00032 0.00030 -0.00097 -0.00084 0.00053 0.00067 -0.00005 0.00002 -0.00166 -0.00159 0.00036 0.00024 0.00021 0.00024 0.00012 0.00009 -0.00013 0.00000 -0.00028 -0.00015 0.00004 -0.00001 -0.00011 -0.00007 0.00021 0.00027 0.00024 0.00031 0.00016 0.00022 0.00109 0.00097 0.00103 0.00110 0.00098 0.00104 0.00109 0.00098 0.00104 0.00123 0.00116 0.00127 0.00152 0.00145 0.00156 0.00130 0.00123 0.00135 0.00154 0.00147 0.00152 0.00145 0.00178 0.00171 0.00022 0.00024 0.00023 0.00025 0.00034 0.00035 -0.00066 -0.00058 -0.00055 -0.00068 -0.00060 -0.00057 -0.00070 -0.00061 -0.00059 0.00143 0.00146 0.00130 0.00132 -0.00008 -0.00011 -0.00010 -0.00013 0.00001 0.00013 0.00004 0.00015 0.00007 0.00011 0.00010 0.00015 0.00007 0.00003 -0.00004 -0.00008 2.41573 2.42251 2.41118 2.40680 2.80216 2.58848 1.96135 2.80605 2.59352 1.93065 2.64024 2.60315 1.96827 2.77587 1.93206 1.93844 2.60713 1.93952 2.58566 2.58254 2.94113 2.89863 2.09284 2.90048 2.92856 2.09504 2.08193 2.08649 2.08620 2.91576 2.92383 2.12056 2.08444 2.08588 2.08207 2.08499 2.08689 2.09361 2.84404 2.67724 2.68187 2.66630 2.06720 2.66966 2.07039 2.07018 2.07056 2.12653 2.09120 2.05241 2.13876 2.05373 2.09060 2.04190 2.07425 2.16091 2.00034 1.96899 1.99008 2.10532 1.95652 2.22042 2.03809 1.93935 1.92590 1.85528 1.93965 1.87025 1.93095 1.92241 1.94077 1.86812 1.93243 1.92833 1.87018 2.14641 2.13428 2.00241 1.92006 1.92801 1.93752 1.89862 1.86081 1.91731 1.86683 1.92727 1.97439 1.99559 1.82319 1.87656 2.11810 2.10718 2.05721 1.93484 1.92372 1.92210 1.90932 1.87145 1.90140 2.10815 2.17488 2.00000 1.92953 1.90620 1.96702 1.87752 1.92049 1.85963 2.11501 2.14417 2.02398 2.04637 2.17959 2.05718 2.07984 2.07731 2.12603 2.07521 2.13984 2.06798 2.15653 2.01930 2.10735 2.15949 2.02035 2.10334 2.75178 -1.38245 0.65475 -0.21278 1.93617 -2.30981 0.12521 -3.03077 3.09353 -0.06246 -1.39914 2.72437 0.62993 1.72753 -0.43214 -2.52658 0.09834 -3.00352 -3.02804 0.15329 3.07053 -0.02827 0.04313 -3.05566 0.02906 -3.13103 3.05023 -0.10986 -2.88348 1.21831 -0.88570 -0.56697 -2.74837 1.43081 -0.01683 3.13188 3.07497 -0.05952 -0.00365 3.13734 0.00441 -3.13337 -1.96634 1.18954 0.18548 -2.94183 2.29701 -0.83030 -3.09963 -1.00327 1.12811 1.02406 3.12041 -1.03139 -1.05140 1.04495 -3.10685 1.12207 -0.99450 -3.09287 -1.03175 3.13486 1.03649 -3.10084 1.06578 -1.03259 -1.98582 1.17508 0.15738 -2.96490 2.26143 -0.86086 0.52074 -2.66032 2.66007 -0.52100 -1.57675 1.52537 1.10795 -0.95463 -3.01790 -0.99816 -3.06073 1.15918 -3.01367 1.20694 -0.85633 -0.14073 2.99044 2.99363 -0.15839 3.14066 0.00345 0.00874 -3.12847 -3.13914 -0.01710 -0.00803 3.11400 -0.00297 3.13926 3.13411 -0.00684 0.00146 3.13907 -3.12139 0.01623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.005419 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463957e-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 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 19 19 19 20 21 21 22 22 23 23 24 25 13 16 18 20 12 13 28 11 16 29 9 18 40 15 41 42 20 43 24 25 13 14 26 17 18 27 30 31 32 16 19 33 34 35 36 37 38 39 21 22 23 24 44 25 45 46 47 1.2783 1.282 1.276 1.2736 1.4828 1.3697 1.0379 1.4849 1.3724 1.0217 1.3972 1.3775 1.0416 1.4689 1.0224 1.0258 1.3796 1.0263 1.3683 1.3666 1.5564 1.5338 1.1075 1.5349 1.5497 1.1087 1.1017 1.1041 1.104 1.5429 1.5472 1.1221 1.103 1.1038 1.1018 1.1033 1.1043 1.1079 1.505 1.4167 1.4192 1.411 1.0939 1.4127 1.0956 1.0955 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 11 11 16 9 9 18 15 15 41 7 7 20 24 6 6 6 13 13 14 5 5 5 17 17 18 1 1 5 11 11 11 30 30 31 8 8 8 16 16 19 2 2 6 12 12 12 34 34 35 3 3 7 15 15 15 37 37 38 4 4 9 20 20 22 21 21 24 21 21 25 10 10 22 10 10 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 28 28 16 29 29 18 40 40 41 42 42 20 43 43 25 13 14 26 14 26 26 17 18 27 18 27 27 5 11 11 30 31 32 31 32 32 16 19 33 19 33 33 6 15 15 34 35 36 35 36 36 7 12 12 37 38 39 38 39 39 9 21 21 22 23 23 24 44 44 25 45 45 22 46 46 23 47 47 121.8513 119.815 117.5865 122.5406 117.6711 119.7833 116.9908 118.8623 123.8049 114.6119 112.8217 114.0229 120.6231 112.0985 127.2262 116.7738 111.118 110.3439 106.2977 111.1333 107.1546 110.6405 110.1369 111.2157 107.0412 110.7196 110.4751 107.1486 122.9808 122.2841 114.7298 110.0148 110.4731 111.0135 108.7837 106.6114 109.8467 106.9631 110.427 113.1271 114.331 104.4661 107.5148 121.3551 120.7357 117.8695 110.8606 110.2202 110.1274 109.3923 107.2236 108.9483 120.7862 124.6069 114.5975 110.5622 109.2209 112.6965 107.572 110.029 106.5514 121.1851 122.8535 115.9602 117.2512 124.8781 117.8682 119.165 119.024 121.8105 118.9015 122.5998 118.4894 123.5604 115.6985 120.7411 123.7288 115.7578 120.5131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 13 13 13 28 28 28 12 12 28 28 16 16 16 29 29 29 11 11 29 29 18 18 40 40 9 9 40 40 41 41 41 42 42 42 7 7 43 43 25 25 24 24 6 6 14 14 26 26 6 6 6 13 13 13 26 26 26 5 5 5 18 18 18 27 27 27 5 5 17 17 27 27 8 8 19 19 33 33 8 8 8 16 16 16 33 33 33 4 4 9 9 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 9 9 9 9 18 18 18 18 15 15 15 15 15 15 20 20 20 20 24 24 25 25 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 18 27 17 18 27 1 11 1 11 13 14 26 13 14 26 2 15 2 15 20 43 20 43 3 12 3 12 16 19 33 16 19 33 4 21 4 21 22 46 23 47 1 5 1 5 1 5 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 3 7 3 7 3 7 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 22 23 22 23 24 44 24 44 25 45 25 45 10 46 10 46 10 47 10 157.6782 -79.19 37.5407 -12.1781 110.9537 -132.3156 7.1759 -173.6449 177.2482 -3.5727 -80.1761 156.0845 36.0777 99.0079 -24.7314 -144.7382 5.6554 -172.0672 -173.512 8.7654 175.9839 -1.5718 2.4408 -175.1149 1.6676 -179.3962 174.8606 -6.2032 -165.2319 69.7906 -50.7585 -32.499 -157.4765 81.9744 -0.9566 179.4433 176.1988 -3.4013 -0.2113 179.7565 0.2591 -179.5249 -112.6745 68.14 10.6135 -168.5719 131.5999 -47.5856 -177.658 -57.5392 64.5764 58.6115 178.7303 -59.1541 -60.3035 59.8154 -178.0691 64.2197 -57.0471 -177.2813 -59.2018 179.5315 59.2972 -177.7394 60.9938 -59.2404 -113.8669 67.2434 8.9302 -169.9594 129.468 -49.4216 29.8237 -152.4389 152.3972 -29.8653 -90.3603 87.3772 63.5182 -54.6633 -172.8815 -57.1513 -175.3328 66.4489 -172.6305 69.188 -49.0303 -8.1452 171.256 171.4476 -9.1512 179.9511 0.2037 0.5068 -179.2405 -179.8601 -0.9872 -0.4623 178.4106 -0.1741 179.8596 179.566 -0.4003 0.0796 179.8538 -178.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 328.1982999999998 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.992005 0.000000 3.992895 6.778615 0.000000 6.712184 9.587045 3.653507 0.000000 2.320631 4.079968 2.756019 5.631016 0.000000 2.757911 2.318067 5.798543 9.023196 3.591521 0.000000 4.058694 7.345717 2.318848 2.752460 3.564497 6.576441 0.000000 5.788042 2.757829 9.157226 12.083494 6.592140 3.574160 9.638294 0.000000 5.091340 8.580384 2.761682 2.315942 4.720148 7.597821 1.373433 10.804217 0.000000 9.880669 13.471456 6.937234 4.999586 9.508085 12.226239 6.389070 15.624833 5.036634 0.000000 2.426106 2.878684 4.506661 7.858456 2.420553 1.460634 5.599538 4.834438 6.591174 11.155360 0.000000 2.878725 5.161571 2.423438 4.431251 1.439464 4.834635 2.409471 7.676598 3.699123 8.612073 3.797525 0.000000 1.229269 3.482224 3.555896 6.609702 1.391191 2.419276 4.199357 5.650116 5.278823 10.052421 1.523508 2.487820 0.000000 3.238518 4.260813 4.413296 8.017979 3.230187 2.448440 5.910960 5.838125 6.644998 10.762016 1.523530 4.532589 2.500306 0.000000 4.493682 2.426084 8.040350 11.004046 5.609790 2.400672 8.464797 1.460631 9.571369 14.327065 3.797360 6.677500 4.502025 4.775568 0.000000 3.548820 1.229235 6.738607 9.741099 4.213704 1.379733 7.323404 2.419179 8.468795 13.268807 2.487759 5.364199 3.247253 3.705082 1.523463 0.000000 4.262328 5.653032 3.236226 4.351336 2.441518 5.849654 3.210099 8.330159 4.418552 9.054552 4.788656 1.520635 3.712684 5.609210 7.531548 6.146452 0.000000 3.461972 6.409683 1.229428 3.390295 2.401834 5.639387 1.383776 8.812115 2.375927 7.165462 4.495958 1.522659 3.236097 4.769535 7.692403 6.429286 2.506497 0.000000 4.397701 3.238397 8.275311 10.917930 5.914566 3.211908 8.282829 2.448436 9.390154 14.175389 4.532593 6.724409 4.774348 5.596948 1.523688 2.500306 7.637310 7.739028 0.000000 6.325269 9.578190 3.396257 1.228489 5.598007 8.741008 2.370359 11.934639 1.381736 4.281406 7.632636 4.491919 6.368815 7.659329 10.757417 9.576346 4.814236 3.204397 10.626720 0.000000 7.473563 10.896611 4.481284 2.346778 6.905498 9.880091 3.699013 13.175035 2.428442 2.795351 8.779331 5.896052 7.576535 8.622720 11.943540 10.808892 6.279749 4.513501 11.803478 1.486055 0.000000 8.745762 12.070061 5.690316 2.836404 8.069296 11.174598 4.821428 14.412327 3.661959 2.417652 10.055059 6.970615 8.831021 9.942630 13.210612 12.052462 7.137951 5.680086 13.041194 2.493235 1.390397 0.000000 7.486326 11.094279 4.663934 3.558959 7.180160 9.809424 4.199488 13.215339 2.841181 2.417671 8.755922 6.370200 7.653854 8.397574 11.916779 10.860215 7.009490 4.889898 11.802861 2.493191 1.390456 2.405088 0.000000 9.827244 13.270677 6.773811 4.201670 9.263973 12.238158 6.034483 15.549084 4.773606 1.351932 11.129712 8.232874 9.951099 10.891037 14.305956 13.184842 8.475690 6.875315 14.133590 3.748924 2.378324 1.385582 2.728651 0.000000 8.777667 12.430648 5.977776 4.697789 8.536430 11.063865 5.572838 14.497789 4.205854 1.351914 10.026343 7.754359 8.971548 9.568042 13.175973 12.155110 8.372752 6.268380 13.052640 3.748992 2.378446 2.728704 1.385682 2.297506 0.000000 3.247973 2.556760 4.774676 8.035933 2.505555 2.083538 6.000139 4.824380 7.056442 11.635967 1.096172 3.923635 2.157439 2.157820 4.070034 2.608784 4.588559 4.794294 4.968144 7.968915 9.181741 10.396222 9.273884 11.521538 10.566883 0.000000 2.556470 5.092084 3.245215 4.809681 2.063271 4.821609 2.487883 7.440490 3.846374 8.875800 4.067815 1.096664 2.607190 4.967617 6.401327 5.236845 2.146853 2.148939 6.209940 4.780914 6.173604 7.235210 6.644629 8.494714 8.020672 4.335841 0.000000 3.203627 4.152980 2.943369 5.919506 1.016219 3.842251 4.218053 6.749288 5.283739 9.854815 2.514848 2.115491 2.081765 3.168289 5.904718 4.422121 2.605503 2.917667 6.427642 6.000757 7.284685 8.406977 7.577458 9.594354 8.909953 2.224259 2.944862 0.000000 2.939577 3.204420 6.143042 9.397151 4.236881 1.016088 6.860599 3.828749 7.772861 12.245138 2.134820 5.400742 2.924759 2.609924 2.499232 2.078491 6.563731 6.022448 3.150978 8.988961 10.032293 11.365347 9.833830 12.357775 11.031857 2.963928 5.315179 4.581926 0.000000 3.642449 4.934612 3.681788 7.328907 3.034627 3.403591 5.492088 6.783097 6.131317 10.060823 2.170669 4.234585 2.764955 1.095193 5.770083 4.576174 5.207038 4.261060 6.560570 7.015529 7.944509 9.232040 7.745453 10.168183 8.904165 2.506508 4.876519 2.781766 3.665921 0.000000 4.198945 4.415784 5.394581 9.025274 4.168841 2.707047 6.991779 5.652090 7.707879 11.689929 2.169865 5.531773 3.460443 1.095218 4.751354 3.825281 6.501026 5.819033 5.800206 8.688854 9.621425 10.935625 9.355902 11.855698 10.485155 2.507859 5.982519 3.954170 2.808460 1.775478 0.000000 3.083682 4.863804 4.529102 8.063848 3.694139 2.730804 5.823721 6.163798 6.432743 10.404915 2.176470 4.819269 2.750694 1.096034 4.943547 4.104171 6.083343 4.854818 5.570376 7.547397 8.403338 9.765461 8.039354 10.638411 9.155278 3.078005 5.112130 3.874591 2.499202 1.767717 1.769959 0.000000 4.758140 3.250619 8.228090 11.365306 6.009215 2.486470 8.796991 2.085607 9.803749 14.386669 3.925650 7.150667 4.794669 4.573934 1.095979 2.159636 8.127636 8.002910 2.153569 11.025427 12.126585 13.437683 11.976003 14.466277 13.182955 4.342501 6.934806 6.281889 2.206015 5.640050 4.404879 4.605712 0.000000 4.870941 6.034562 3.086124 4.351456 2.732416 6.183848 3.681236 8.766033 4.698296 9.003994 4.965153 2.173419 4.117954 5.591869 8.015354 6.555079 1.096119 2.764324 8.298683 4.907785 6.301798 7.123332 7.021504 8.428963 8.347057 4.630551 3.069662 2.504199 6.926010 5.016755 6.407894 6.172025 8.549686 0.000000 4.422514 5.056267 4.199371 5.374786 2.706217 5.669731 4.146857 7.740320 5.422489 10.125113 4.769415 2.168005 3.837378 5.816705 7.087868 5.721957 1.095190 3.464872 7.198681 5.865515 7.341152 8.174197 8.075548 9.524632 9.444006 4.422986 2.496975 2.807153 6.478217 5.558897 6.621624 6.382025 7.794663 1.769612 0.000000 4.929024 6.590227 3.633984 3.716273 3.392008 6.789255 3.008537 9.217980 4.124492 8.589905 5.778778 2.168993 4.578660 6.568433 8.398556 7.073373 1.095163 2.768461 8.361391 4.329586 5.804816 6.518435 6.699759 7.890078 8.033960 5.652051 2.494138 3.660150 7.451113 6.145805 7.504314 6.948319 9.018316 1.767289 1.775294 0.000000 4.521389 3.088301 8.312788 10.709919 5.833895 3.683713 8.148432 2.731833 9.336477 14.235799 4.824223 6.504867 4.870064 6.079159 2.179019 2.755254 7.259096 7.657412 1.096143 10.517528 11.764786 12.942353 11.889685 14.092387 13.176755 5.116669 5.917287 6.363116 3.864542 6.950254 6.372819 6.158817 3.076618 7.986911 6.709613 7.923170 0.000000 5.368933 4.206398 9.292896 11.915620 6.991457 4.145461 9.247896 2.721247 10.317017 15.030064 5.528124 7.783406 5.816724 6.480268 2.174472 3.463467 8.713612 8.759072 1.095482 11.582268 12.721696 13.965651 12.672775 15.028385 13.890818 5.983634 7.229874 7.509076 3.926207 7.487790 6.597656 6.373716 2.500754 9.389978 8.268687 9.412611 1.775299 0.000000 3.653312 3.632256 7.622830 10.223784 5.477815 3.010329 7.527921 3.402090 8.563768 13.259611 4.224918 6.202084 4.249482 5.186977 2.168112 2.756211 7.268894 7.074277 1.095551 9.844002 10.960842 12.214534 10.902015 13.264492 12.122907 4.866003 5.635705 6.109709 2.760301 6.128002 5.537269 4.989303 2.502518 7.965364 6.969040 7.942737 1.764375 1.771104 0.000000 4.133799 7.328458 3.237052 3.147187 3.873972 6.751687 1.014520 9.569011 2.042312 6.891401 5.924449 2.586607 4.436716 6.441141 8.424052 7.353659 3.257812 2.126545 8.085718 2.911415 4.226539 5.204647 4.837275 6.444667 6.165280 6.319619 2.268723 4.631133 7.052061 6.148049 7.526606 6.350607 8.844539 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2.451022 8.390880 6.572944 7.262011 8.615476 11.728802 10.233596 7.492909 5.063986 12.281610 2.592650 1.419174 2.429169 0.000000 7.920692 11.371907 7.257794 4.264661 8.933655 10.961289 6.161287 13.841761 4.880801 1.368267 9.544549 8.608190 8.643240 9.325867 13.249282 11.744354 9.769331 7.237437 13.669581 3.795860 2.438487 1.410954 2.767822 0.000000 8.094330 10.997725 6.087899 4.878494 8.550546 11.036277 5.730745 13.444261 4.335097 1.366629 9.694598 7.973770 8.624505 9.843475 13.088026 11.580591 8.849664 6.453851 13.661422 3.858078 2.438809 2.764250 1.412721 2.329058 0.000000 3.223336 2.555024 5.545199 5.982479 2.631339 2.086765 4.764936 4.979436 5.747259 10.139341 1.107491 4.090442 2.160031 2.185594 4.088228 2.627072 4.945692 4.690700 4.903828 6.276284 7.545141 8.262598 8.304962 9.528996 9.565428 0.000000 2.600270 4.578691 3.225879 4.935701 2.095545 4.509040 2.639546 6.045255 3.980689 9.098258 4.099077 1.108673 2.631537 5.088263 5.895359 4.772433 2.185313 2.154963 6.137086 4.940567 6.322593 7.423647 6.823651 8.715481 8.232672 4.582623 0.000000 3.232684 1.900669 3.950586 6.127769 1.037923 2.834669 3.934313 4.217117 5.130555 10.081508 2.550738 2.192327 2.066441 4.041982 4.000509 2.605121 2.595680 3.221836 4.896482 6.103051 7.406407 8.448327 7.883293 9.703665 9.237659 2.419212 2.935911 0.000000 3.780381 3.225019 7.296537 7.372246 3.837591 1.021664 6.266551 3.946687 7.511651 12.187220 2.158218 5.058867 3.112738 2.595462 2.649939 2.078546 5.768355 6.209596 2.502194 7.966164 9.411825 10.062745 10.318522 11.437753 11.655405 2.945003 4.989573 3.760133 0.000000 2.809011 4.934007 6.422743 4.732951 3.997918 3.432398 4.769010 7.018501 5.504045 9.239147 2.173287 5.141858 2.779342 1.101707 5.882603 4.610837 6.447520 5.377824 6.154415 5.466030 6.706456 7.045138 7.803271 8.346736 8.971020 2.525617 5.246038 4.382798 3.669191 0.000000 3.918513 4.522759 7.606018 6.490564 4.619742 2.719918 6.212332 6.169730 7.108739 11.007991 2.180931 5.974734 3.512293 1.104122 4.845543 3.884407 7.048230 6.563896 5.053756 7.205134 8.472945 8.835982 9.523742 10.127724 10.709905 2.530637 6.085151 4.688032 2.715658 1.793379 0.000000 2.701013 4.871688 7.034060 5.511785 4.125871 2.784118 5.337186 6.366172 6.327761 10.424066 2.187660 5.213534 2.799956 1.103977 5.139385 4.151040 6.447151 5.842977 4.996497 6.368880 7.748968 8.131719 8.873271 9.499881 10.117259 3.107092 5.022270 4.541560 2.552596 1.768596 1.807073 0.000000 6.344436 2.924467 8.600296 9.876570 5.340563 2.933823 8.293310 2.170660 9.527556 14.291701 4.239744 6.553800 5.288715 5.071769 1.122150 2.122482 6.622917 7.815029 2.167523 10.229503 11.599695 12.393308 12.292108 13.704317 13.618011 4.265579 6.816257 4.656801 3.048298 6.044132 4.772539 5.426969 0.000000 4.876033 3.908499 2.737472 6.835262 2.774329 5.325271 4.116956 5.501099 5.072835 9.895455 5.083724 2.185953 4.137147 6.498487 5.894091 4.836497 1.103037 2.786364 6.777828 6.379032 7.452025 8.746332 7.489784 9.843859 8.795314 4.913604 3.105182 2.597007 6.166034 6.664909 7.239969 6.891475 6.674067 0.000000 4.558492 3.627580 3.944075 7.218401 2.707749 4.661337 4.618224 4.511705 5.841343 10.924120 4.813579 2.178403 3.881133 6.216915 4.955506 4.165580 1.103799 3.500134 5.539744 7.027654 8.287763 9.507863 8.527553 10.720743 9.899607 4.981874 2.533319 2.625950 5.302105 6.622702 6.963035 6.375311 5.924078 1.800996 0.000000 4.958635 5.122444 2.833736 6.704455 3.429784 6.057746 4.009494 6.296670 4.985375 9.825684 5.855651 2.175697 4.604068 7.136591 6.699695 5.760148 1.101765 2.775399 7.249238 6.270423 7.359088 8.676767 7.383949 9.782101 8.706032 5.982781 2.519596 3.678813 6.716096 7.304090 8.016783 7.276836 7.639696 1.774902 1.795006 0.000000 5.367877 3.888899 8.098175 9.103930 4.877987 3.026484 7.514837 2.771942 8.892713 13.903489 4.382761 5.642809 4.731783 5.153731 2.193260 2.841712 5.784598 7.118208 1.103331 9.573421 11.059122 11.882433 11.815710 13.269475 13.213442 5.046961 5.407961 4.663759 2.632858 6.175548 5.344346 4.919543 3.093394 6.332706 4.912496 6.559886 0.000000 6.912308 4.570099 9.547231 10.650718 6.276869 3.987399 9.085874 2.682334 10.441476 15.409290 5.468259 7.176927 6.152097 6.143102 2.176797 3.531406 7.181603 8.638863 1.104328 11.123382 12.591314 13.389352 13.344212 14.766909 14.728991 5.936662 7.075872 5.855147 3.568595 7.221691 6.030170 6.034637 2.548587 7.563007 6.261582 8.007251 1.781174 0.000000 5.723254 4.210718 8.984570 9.385728 5.541669 2.800807 8.163734 3.452380 9.467924 14.246074 4.193062 6.619544 5.070766 4.571445 2.223555 2.947403 6.995268 7.953312 1.107910 9.983367 11.447975 12.119912 12.324852 13.503478 13.681447 4.800439 6.480311 5.279964 2.091185 5.670930 4.403752 4.401724 2.470401 7.411057 6.258383 7.891594 1.811666 1.773158 0.000000 1.888837 5.637242 3.263984 2.441335 2.907339 5.112812 1.041634 7.731838 2.107618 6.962903 4.006353 2.660955 2.618909 4.402601 7.212405 5.818889 4.152734 2.139917 7.506919 2.617576 4.105891 5.035826 4.937442 6.390792 6.317403 4.378856 2.558989 3.897429 5.590412 4.014916 5.477926 4.434867 7.890879 4.625275 4.804291 4.503585 6.981419 8.572646 7.520896 0.000000 7.425191 3.672356 8.808749 11.016200 5.976544 4.524319 8.977585 1.022391 10.279657 15.300369 5.839791 6.773046 6.376086 6.974610 2.110425 3.345645 6.311347 8.193798 2.821868 11.204139 12.580099 13.559062 13.090750 14.862657 14.455842 5.905440 7.007045 5.228366 4.705227 7.916304 6.938437 7.202601 2.483890 6.382456 5.371167 7.147588 3.245425 2.609323 3.798603 8.745370 0.000000 6.388999 2.247350 7.254798 9.778171 4.615817 3.818606 7.604396 1.025758 8.846331 13.811380 4.853052 5.414290 5.235584 6.197736 2.092537 2.467073 4.906241 6.736211 3.364713 9.839463 11.155735 12.188917 11.582181 13.449067 12.926050 4.740125 5.845487 3.750869 4.351821 6.997322 6.305257 6.586768 2.647837 4.821112 4.098887 5.820351 3.588372 3.688947 4.260326 7.494805 1.717947 0.000000 4.733036 7.199731 2.197017 3.272229 4.662965 7.441233 2.020983 9.505197 1.026348 5.075394 6.282907 3.962633 5.020915 6.857132 9.271717 7.816158 4.838030 2.424470 9.876617 2.160993 2.713499 4.105994 2.666996 5.064093 4.037538 6.209518 4.356952 5.355158 8.132820 6.277145 7.817664 7.154783 9.908187 4.854533 5.873272 4.818805 9.390263 10.906172 10.046117 2.948108 10.510051 8.996438 0.000000 6.156619 9.976157 6.668444 2.502005 7.552268 9.233976 4.990865 12.351114 4.023846 3.437051 7.835552 7.411863 7.009132 7.436521 11.621945 10.162536 8.764741 6.273714 11.901988 2.664061 2.169709 1.093914 3.421318 2.194219 3.858057 7.973819 7.385369 8.388497 9.597015 6.469493 8.249827 7.498680 12.067575 8.981906 9.587576 8.920271 11.513529 13.000471 11.642151 4.896792 13.363806 12.078536 4.628960 0.000000 6.628696 9.221507 3.978736 4.144340 6.738816 9.462302 3.988526 11.563387 2.684312 3.415561 8.235190 6.006263 7.031004 8.652306 11.337839 9.868154 6.757794 4.465037 11.946833 2.886996 2.211294 3.445219 1.095606 3.861097 2.161646 8.116724 6.330155 7.404853 10.136590 7.934704 9.582764 8.939000 11.945234 6.706272 7.826177 6.570669 11.454863 12.981852 12.085919 4.782296 12.563546 11.021070 2.080115 4.359507 0.000000 8.620488 12.177376 8.299481 4.935395 9.785337 11.635524 7.079277 14.651293 5.855502 2.090989 10.203663 9.536635 9.388679 9.843133 13.984864 12.488956 10.751345 8.214340 14.359561 4.677784 3.439387 2.184282 3.862816 1.095493 3.304286 10.209154 9.604696 10.561217 12.059909 8.828864 10.592206 9.985719 14.400567 10.844805 11.675453 10.794957 13.984317 15.460873 14.124858 7.207624 15.669199 14.292215 6.111038 2.547578 4.955193 0.000000 8.903936 11.545057 6.394796 5.865553 9.150920 11.761553 6.397505 13.971826 5.026521 2.090375 10.453962 8.489879 9.357210 10.708244 13.709715 12.211612 9.213432 6.945310 14.344951 4.767301 3.439318 3.859483 2.183616 3.305200 1.095693 10.270312 8.806861 9.783472 12.427247 9.865343 11.573171 11.018533 14.253025 9.087131 10.293262 8.991937 13.887936 15.395191 14.427877 7.089664 14.971220 13.399269 4.538205 4.953109 2.491764 4.173794 0.000000 0.5407636 0.0756984 0.0692520 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= 259 259 260 262 262 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14554 LenP2D= 44127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.43D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1212.04626560413 -1211.65404079020 0.392224813931 -1212.49491126051 -0.840870470302 -1212.62022633369 -0.125315073186 -1212.65807999219 -0.037853658501 -1212.66502019454 -0.006940202347 -1212.66640246695 -0.001382272410 -1212.66647747185 -0.000075004900 -1212.66648457833 -0.000007106475 -1212.66640018265 0.000084395678 -1212.66640158464 -0.000001401997 -1212.66639799148 0.000003593168 -1212.66640387259 -0.000005881118 -1212.66640398633 -0.000000113735 -1212.66640398979 -0.000000003456 -1212.66640398987 -0.000000000088 -1212.66640398997 -0.000000000097 -1212.66640398994 0.000000000026 -1212.66640399 18 1.208668310168e+03 -7.053413830859e+03 2.521955986727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 4.86765077e-01 -1.39030075e+00 4.70546551e-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 45 46 47 8 8 8 8 7 7 7 7 7 7 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 -0.010056447 -0.019074231 0.045477688 -0.007131795 0.045030826 -0.013617225 -0.011133427 -0.020151331 -0.031601756 0.012795963 0.050485784 -0.008250814 0.015674797 -0.006330679 0.003105305 -0.002265876 0.003333870 -0.012772631 0.002490397 -0.007859173 -0.000938379 0.012140743 0.000558392 -0.000412512 -0.000826805 0.001132652 0.009557467 -0.009343120 -0.007546329 -0.000515434 0.008207443 -0.007638872 0.005297226 0.002176106 -0.000746682 0.003704068 -0.004528331 0.032466896 -0.042790266 -0.002476754 -0.004901246 -0.005680816 0.008350891 0.005852786 0.004278537 0.002081877 -0.041850465 0.009446662 -0.002039431 0.009182878 -0.002593022 0.008342208 0.021215216 0.026684586 -0.005080951 -0.001140758 0.006527017 -0.020325530 -0.028929048 0.002387020 0.021546709 -0.000891964 0.004695632 -0.001833507 0.013636704 0.001761634 0.004170784 -0.009984157 -0.000749576 -0.019106964 0.000489317 0.000465313 -0.010412390 -0.018431904 -0.002975514 0.003881154 0.004947273 -0.001343661 0.003422769 -0.002020926 0.005982934 0.000872129 0.002013205 -0.003302733 0.000083918 -0.003499750 0.001440725 -0.004870174 0.001013465 -0.002998720 0.004472553 -0.000540699 -0.004015382 -0.002581779 -0.004460767 0.004338960 -0.009233482 -0.015523023 -0.001960834 -0.002674238 -0.000091120 -0.005953642 0.005129196 0.001755602 0.002225369 -0.004509994 0.002434897 0.002115899 0.001543784 0.005365440 -0.001292451 0.005406840 -0.003192751 0.003300985 -0.005494293 -0.003583907 0.001875922 0.005651090 0.005354732 0.003476528 0.008126729 0.000148996 0.010656548 0.001431580 0.008413324 -0.011518651 -0.005810966 -0.006300748 -0.000687300 0.003444921 0.005871556 -0.000281111 0.006450051 -0.002211793 -0.002093931 -0.006454164 0.003991620 0.000796333 0.000295784 -0.007793104 -0.001251995 0.050485784 0.012195770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.71903449722 -1212.71907853175 -0.000044034532 -1212.71907844682 0.000000084934 -1212.71907866429 -0.000000217468 -1212.71907878967 -0.000000125381 -1212.71907879858 -0.000000008913 -1212.71907879910 -0.000000000526 -1212.71907879927 -0.000000000164 -1212.71907879929 -0.000000000026 -1212.71907880 9 1.207111070883e+03 -7.123855878609e+03 2.557931467552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.764853 -18.755331 -18.749744 -18.743026 -14.075458 -14.068450 -14.058957 -14.037843 -14.006785 -13.982062 -10.027277 -10.016221 -10.015743 -10.011057 -9.974780 -9.965972 -9.964035 -9.946512 -9.945306 -9.942803 -9.932429 -9.922145 -9.912076 -9.908133 -9.897636 -0.992370 -0.978162 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0.191879 0.195674 0.200083 0.211333 0.214928 0.219859 0.226647 0.233186 0.242092 0.249038 0.251338 0.255990 0.258824 0.269325 0.270982 0.276231 0.276737 0.281358 0.287362 0.293985 0.297228 0.305430 0.310043 0.317274 0.317543 0.326323 0.331489 0.340603 0.341961 0.346969 0.357345 0.360383 0.367936 0.370789 0.373913 0.378046 0.383636 0.389137 0.391270 0.397800 0.404765 0.407089 0.414396 0.417186 0.428064 0.429816 0.438708 0.445375 0.453461 0.456350 0.464535 0.474451 0.484219 0.489139 0.497023 0.503004 0.510940 0.511324 0.531115 0.538929 0.547435 0.567840 0.579530 0.583675 0.594848 0.599231 0.608289 0.622167 0.625338 0.641191 0.647930 0.662620 0.663562 0.684559 0.696566 0.707345 0.723441 0.740617 0.756530 0.780210 0.785274 0.791403 0.802463 0.816201 0.820344 0.826985 0.841489 0.848206 0.856924 0.866226 0.879518 0.906610 0.909198 0.914135 0.922420 0.929098 0.936618 0.946637 0.953284 0.958614 0.961453 0.980610 0.990264 1.010467 1.020043 1.027335 1.044324 1.046750 1.050903 1.057381 1.067391 1.084831 1.090747 1.101474 1.108184 1.118106 1.135382 1.145086 1.148799 1.186764 1.205885 1.247243 1.259200 1.267178 1.290617 1.299121 1.306309 1.327941 1.337088 1.349828 1.408857 1.447756 1.480523 1.487768 1.529460 1.658550 1.684349 1.695601 1.728077 22.281072 22.376904 22.412596 22.451220 22.501247 22.505729 22.552967 22.561285 22.580379 22.603302 22.618223 22.627261 22.633595 22.658516 22.710112 31.422984 31.459514 31.472924 31.499882 31.510511 31.522050 41.532579 41.538522 41.546327 41.563567 29.117673 29.117486 29.117945 29.117798 22.044594 22.044395 22.044800 22.044221 22.046744 22.049513 15.957540 15.957112 15.956616 15.956842 15.958227 15.958338 15.959760 15.954406 15.955491 15.955586 15.954075 15.953717 15.956523 15.956095 15.956075 2.125128 2.370443 2.467948 2.538740 2.575953 2.148124 1.830487 2.099570 1.782869 2.062726 1.766256 1.616359 1.576891 1.673193 1.548878 1.641482 1.504056 1.615983 1.670432 1.539407 1.582122 1.590876 1.691333 1.642633 1.381550 1.371894 1.588044 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1.831190 1.878340 1.809949 2.235000 2.112960 2.112103 1.838821 1.855029 2.137429 2.507375 2.421517 2.070363 2.454277 2.314909 2.527409 2.144655 2.483458 2.543384 2.786427 2.473587 2.487611 2.432559 2.763967 2.435530 2.334344 2.075153 2.357276 2.296620 2.192320 2.129709 2.838734 2.103724 2.227505 2.683158 2.361360 2.245796 2.598376 2.097904 2.105203 2.122115 2.161364 2.338613 2.379561 2.403827 2.548624 2.397403 2.633114 2.701309 2.623129 2.570268 2.534337 2.680646 2.699647 2.582210 2.768292 2.827467 2.787851 2.956678 3.080827 2.863802 2.819406 2.833931 2.879790 2.809218 2.904145 2.849975 2.946417 2.847563 2.848179 2.787511 2.781122 2.973182 2.851889 2.717535 2.818984 2.872233 2.702267 2.776089 2.605203 2.655697 2.694289 2.704661 2.757371 2.829860 2.799168 2.808703 2.665015 2.846544 2.930811 2.972728 3.086921 2.991726 3.076091 3.299634 2.922392 3.024300 2.982102 3.364148 3.430572 3.680110 3.776874 4.006991 5.098871 5.113191 5.139722 5.181100 57.412793 57.411704 57.408451 57.404019 57.405504 57.405898 57.402880 57.403195 57.406502 57.394941 57.379131 57.379356 57.380548 57.397195 57.383544 80.094976 80.073714 80.073788 80.069664 80.059293 80.063825 105.845845 105.844776 105.843807 105.843664 1.207111070883D+03 PT21867.400S 2017-07-21T10:59:03.000+02:00 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 46 47 O O O O N N N N N N 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 -0.236637 -0.209302 -0.208918 -0.215345 -0.359237 -0.364169 -0.349790 -0.526568 -0.363010 0.017647 -0.224891 -0.208917 0.255459 -0.719736 -0.239774 0.206275 -0.708977 0.287830 -0.696367 0.191672 0.309168 -0.290669 -0.314893 -0.344634 -0.351795 0.265051 0.256378 0.317185 0.306295 0.240843 0.239874 0.228428 0.200215 0.232746 0.250176 0.237660 0.260787 0.211535 0.221182 0.331932 0.255590 0.256901 0.336919 0.274685 0.237436 0.253023 0.250739 0.00000 -14.06845 -14.05896 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1.10818 1.11811 1.13538 1.14509 1.14880 1.18676 1.20589 1.24724 1.25920 1.26718 1.29062 1.29912 1.30631 1.32794 1.33709 1.34983 1.40886 1.44776 1.48052 1.48777 1.52946 1.65855 1.68435 1.69560 1.72808 22.28107 22.37690 22.41260 22.45122 22.50125 22.50573 22.55297 22.56128 22.58038 22.60330 22.61822 22.62726 22.63359 22.65852 22.71011 31.42298 31.45951 31.47292 31.49988 31.51051 31.52205 41.53258 41.53852 41.54633 41.56357 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.13248 0.85924 0.96502 0.87743 1.06989 1.26923 1.04834 0.32136 0.45284 0.31244 1.13247 0.85926 0.96289 0.88089 1.24303 1.09030 1.05633 0.41566 0.38647 0.30844 1.13252 0.85921 0.97144 0.86327 1.23377 1.10208 1.04035 0.41677 0.36733 0.31246 1.13253 0.85918 0.97265 0.86803 1.25425 1.08382 1.03423 0.42690 0.34583 0.31089 1.15920 0.83102 0.82784 0.73563 1.06852 0.96950 1.06464 0.34605 0.10469 0.27536 1.15918 0.83108 0.82612 0.71892 0.97462 1.09815 1.03504 0.15531 0.34214 0.22790 1.15919 0.83103 0.83339 0.73938 0.88536 1.09741 1.10705 0.10278 0.27690 0.29387 1.15927 0.83125 0.82649 0.78809 0.97834 1.00295 1.10765 0.20486 0.30211 0.41817 1.15913 0.83110 0.82859 0.72171 0.90074 1.09741 1.10340 0.13558 0.26176 0.29738 1.15983 0.83029 0.89713 0.74424 1.13774 0.89792 0.86793 0.29131 -0.00629 0.18346 1.17433 0.81406 0.72966 0.61330 0.75777 0.88587 0.95728 0.01132 0.07469 0.18414 1.17432 0.81408 0.72944 0.60416 0.83849 0.81510 0.95165 0.06698 0.01072 0.16964 1.17456 0.81409 0.79039 0.24165 0.81781 0.86722 0.79213 0.08057 0.06993 0.07459 1.17420 0.81433 0.72311 0.71487 0.93913 0.86272 0.92158 0.23331 0.14725 0.19508 1.17436 0.81416 0.73069 0.57484 0.86181 0.84405 0.88548 0.12068 0.06077 0.08901 1.17458 0.81409 0.79462 0.25304 0.90501 0.76682 0.79687 0.04387 0.12038 0.07091 1.17420 0.81433 0.72322 0.71753 0.91586 0.88005 0.92809 0.20073 0.17033 0.20549 1.17452 0.81411 0.78994 0.23492 0.89845 0.79489 0.79575 0.05241 0.09732 0.09151 1.17426 0.81431 0.72722 0.68415 0.92853 0.91827 0.85925 0.25660 0.19872 0.12019 1.17446 0.81407 0.78769 0.21183 0.89759 0.80445 0.81140 0.08974 0.09864 0.11373 1.17440 0.81395 0.76017 0.43565 0.88677 0.89094 0.81675 -0.03540 -0.10932 0.08071 1.17438 0.81402 0.75544 0.56428 0.90732 0.89060 0.81597 0.00530 0.15031 0.20245 1.17437 0.81404 0.75098 0.56076 0.91239 0.89384 0.81381 0.05082 0.15323 0.16440 1.17444 0.81418 0.76966 0.49765 0.91348 0.87756 0.78792 0.16147 0.14665 0.18164 1.17443 0.81416 0.76855 0.49800 0.89737 0.86410 0.81802 0.15984 0.14582 0.19671 0.50891 0.21617 0.50951 0.21792 0.46619 0.15542 0.49183 0.17927 0.50648 0.23889 0.50910 0.26978 0.50668 0.25842 0.50967 0.26442 0.50702 0.25268 0.50858 0.26240 0.50790 0.25225 0.50693 0.24612 0.50892 0.25933 0.51199 0.30405 0.44986 0.13494 0.50282 0.22597 0.48991 0.19366 0.47708 0.17679 0.50685 0.21819 0.51537 0.26761 0.51570 0.23894 0.51567 0.24018 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 46 47 O O O O N N N N N N 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 -0.308283 -0.335749 -0.299197 -0.288304 -0.382440 -0.368462 -0.326349 -0.619166 -0.336815 -0.003554 -0.202427 -0.174578 0.277064 -0.725589 -0.155852 0.259824 -0.729827 0.256189 -0.681497 0.196377 0.285383 -0.280077 -0.288643 -0.324634 -0.337015 0.274923 0.272569 0.378386 0.328897 0.254628 0.221116 0.234898 0.225910 0.240292 0.229021 0.239841 0.246949 0.231755 0.183960 0.415201 0.271217 0.316437 0.346135 0.274961 0.217017 0.245356 0.244152 0.00000 3.16842371e+00 -5.38262320e-01 1.16939514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0533 -1.3681 0.2972 8.1741 -133.6984 -143.0987 -156.5849 -14.4028 4.7981 1.5052 10.7622 1.3620 -12.1242 -14.4028 4.7981 1.5052 487.1445 -6.3571 13.6017 -5.0934 -13.5617 47.5288 7.1381 12.5972 16.7739 -0.3759 -17259.9107 -1983.0172 -786.4921 -562.9164 -660.0483 -149.5238 274.3529 -261.0984 264.8604 -2963.2551 -2999.9914 -472.6827 -216.1919 -124.2744 -98.5124 0 -1212.7190788 6.353E-9 2.005E-5 8.0014625,1.0125871,-9.0140496,-10.7081126,3.5672921,1.1190898 C01 [X(C15H22N6O4)] 3.1684237 -0.5382623 0.1169395 @ -0.000035424 -0.000010433 0.000036060 0.000026067 -0.000014820 0.000024404 0.000037982 -0.000052437 0.000036955 0.000006421 -0.000017517 -0.000007151 0.000021830 -0.000011498 -0.000012870 -0.000016809 -0.000024269 -0.000008375 0.000034522 0.000034856 0.000025031 0.000021536 -0.000012110 -0.000011658 0.000061308 0.000012671 0.000018195 0.000000367 0.000011582 -0.000003318 0.000018252 0.000039576 -0.000000293 0.000047550 0.000036010 0.000032041 0.000035626 0.000001428 -0.000010915 -0.000014125 -0.000043491 0.000024487 0.000003821 0.000010863 0.000036600 -0.000033204 0.000013839 -0.000034257 -0.000014822 -0.000007268 -0.000009361 -0.000081549 0.000024143 -0.000066976 -0.000008995 -0.000015408 0.000007195 -0.000048066 -0.000003560 0.000026192 -0.000000096 -0.000009129 -0.000003752 -0.000005800 0.000008639 0.000002763 0.000011507 0.000009219 -0.000001292 0.000004901 -0.000005420 0.000005769 -0.000011674 -0.000004568 -0.000000833 -0.000003778 -0.000012467 0.000004021 0.000000571 -0.000009387 -0.000008604 -0.000007887 0.000007737 -0.000004763 -0.000009409 0.000005913 -0.000008761 -0.000000135 0.000006513 -0.000006562 0.000005511 0.000006364 -0.000006051 -0.000001746 0.000006104 0.000000035 -0.000003289 -0.000000603 -0.000013233 -0.000005926 -0.000002620 -0.000004022 0.000002690 0.000000718 -0.000000692 0.000008606 0.000008434 0.000009745 -0.000002645 0.000006902 -0.000012003 0.000009971 -0.000012225 -0.000004722 0.000008975 0.000005739 0.000004567 -0.000026595 -0.000000369 -0.000048027 0.000004264 0.000000582 0.000009803 -0.000023142 -0.000002220 -0.000001858 -0.000012579 0.000001636 -0.000006206 0.000002601 0.000000731 -0.000001587 -0.000003999 0.000001850 -0.000006101 -0.000003830 0.000005461 0.000002144 0.000000644 0.000004309 -0.000001764 328.1982999999998 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000145944 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H22N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.1982999999998 0 1 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6849.inp" -scrdir="/scratch/" chk=000145944-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 000145944 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 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| 0.000206 0.000054 0.086214 0.025115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.0942671598 294 688 294 93 93 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 47 47 47 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 0 0 328.1982999999998 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561686 0.000000 4.539725 5.762788 0.000000 3.743900 7.768750 4.834839 0.000000 2.327367 2.817068 3.477058 5.211905 0.000000 3.455008 2.314724 6.508836 7.003579 3.046708 0.000000 2.768614 5.791035 2.307607 2.753154 3.035443 5.669714 0.000000 6.439948 2.720555 7.844953 10.004094 4.955596 3.646434 7.961707 0.000000 3.944931 6.967962 2.669094 2.311927 4.317578 6.901394 1.397162 9.262002 0.000000 8.635750 11.796458 7.218111 5.124808 9.361662 11.631444 6.539573 14.281843 5.164256 0.000000 2.486342 2.844919 5.671471 5.695102 2.466219 1.484936 4.585063 4.901805 5.693365 10.235421 0.000000 2.857940 3.998591 2.505145 5.051661 1.482776 4.381570 2.465013 5.786430 3.755223 8.904696 3.870730 0.000000 1.278337 3.306189 4.382830 4.666049 1.369734 2.508544 3.179801 5.372477 4.420113 9.260313 1.556401 2.493671 0.000000 2.823426 4.290426 6.684727 5.519661 3.778808 2.478182 5.176187 6.112513 6.113814 10.186979 1.533843 5.040134 2.548818 0.000000 5.697370 2.458834 7.880142 9.327501 4.622796 2.498805 7.600892 1.468910 8.894919 13.809806 3.895632 5.709806 4.672060 4.902925 0.000000 4.391613 1.281951 6.541289 7.902190 3.220310 1.372437 6.181958 2.420922 7.434047 12.292630 2.506206 4.466076 3.259378 3.747916 1.542942 0.000000 4.313846 4.035525 2.850076 6.482076 2.474183 5.047871 3.778795 5.408857 4.898199 9.907822 4.870555 1.534901 3.742633 6.223820 5.725861 4.711649 0.000000 3.287279 5.118767 1.275984 4.123597 2.502649 5.496829 1.377534 7.197776 2.365723 7.432917 4.636540 1.549690 3.234696 5.587926 7.067598 5.704550 2.537825 0.000000 5.828865 3.741051 8.604144 9.561481 5.261842 2.907994 8.041446 2.477504 9.386220 14.322628 4.381205 6.228370 5.063647 5.086495 1.547222 2.596482 6.378391 7.653398 0.000000 4.303915 7.857325 4.047602 1.273604 5.244346 7.462396 2.412278 10.182364 1.379603 4.362188 6.152039 4.875990 5.016918 6.235233 9.655895 8.186395 6.151862 3.640025 10.041413 0.000000 5.796518 9.156368 4.892135 2.442706 6.611428 8.878639 3.754112 11.558050 2.446663 2.859413 7.527106 6.187797 6.458550 7.562595 11.061736 9.568046 7.336458 4.806486 11.507729 1.505010 0.000000 6.524418 10.115301 6.261055 2.855719 7.640882 9.611258 4.901070 12.538469 3.717430 2.448967 8.210917 7.361412 7.286476 7.993751 11.917649 10.427901 8.603472 6.069838 12.292559 2.494963 1.416738 0.000000 6.741921 9.672657 4.786336 3.742634 7.167863 9.698904 4.321275 12.077415 2.927734 2.451022 8.390881 6.572945 7.262011 8.615476 11.728802 10.233597 7.492910 5.063987 12.281611 2.592650 1.419174 2.429169 0.000000 7.920692 11.371907 7.257794 4.264662 8.933655 10.961290 6.161287 13.841761 4.880801 1.368267 9.544549 8.608191 8.643240 9.325868 13.249282 11.744354 9.769331 7.237438 13.669581 3.795859 2.438487 1.410955 2.767822 0.000000 8.094330 10.997726 6.087899 4.878495 8.550546 11.036277 5.730745 13.444261 4.335097 1.366629 9.694599 7.973771 8.624505 9.843475 13.088026 11.580592 8.849664 6.453851 13.661423 3.858078 2.438809 2.764251 1.412721 2.329057 0.000000 3.223336 2.555024 5.545198 5.982479 2.631338 2.086765 4.764936 4.979436 5.747259 10.139340 1.107491 4.090442 2.160031 2.185594 4.088228 2.627073 4.945691 4.690699 4.903829 6.276284 7.545140 8.262598 8.304962 9.528995 9.565428 0.000000 2.600270 4.578691 3.225879 4.935700 2.095544 4.509040 2.639546 6.045254 3.980689 9.098258 4.099076 1.108673 2.631536 5.088263 5.895359 4.772433 2.185313 2.154962 6.137086 4.940567 6.322593 7.423647 6.823652 8.715481 8.232672 4.582622 0.000000 3.232684 1.900669 3.950586 6.127769 1.037923 2.834670 3.934313 4.217117 5.130556 10.081508 2.550739 2.192327 2.066441 4.041982 4.000508 2.605121 2.595679 3.221836 4.896482 6.103052 7.406408 8.448327 7.883294 9.703666 9.237659 2.419212 2.935911 0.000000 3.780382 3.225018 7.296538 7.372246 3.837591 1.021664 6.266552 3.946686 7.511652 12.187220 2.158218 5.058867 3.112738 2.595463 2.649939 2.078545 5.768355 6.209596 2.502194 7.966164 9.411825 10.062746 10.318523 11.437754 11.655406 2.945004 4.989572 3.760133 0.000000 2.809012 4.934007 6.422743 4.732951 3.997919 3.432398 4.769010 7.018500 5.504046 9.239148 2.173287 5.141858 2.779343 1.101707 5.882604 4.610837 6.447520 5.377824 6.154415 5.466031 6.706457 7.045138 7.803272 8.346736 8.971021 2.525617 5.246038 4.382799 3.669192 0.000000 3.918513 4.522759 7.606018 6.490563 4.619741 2.719917 6.212331 6.169729 7.108739 11.007991 2.180931 5.974734 3.512293 1.104121 4.845543 3.884407 7.048230 6.563895 5.053756 7.205134 8.472944 8.835981 9.523742 10.127724 10.709905 2.530637 6.085151 4.688031 2.715658 1.793378 0.000000 2.701014 4.871688 7.034061 5.511786 4.125872 2.784118 5.337187 6.366171 6.327762 10.424066 2.187660 5.213535 2.799957 1.103978 5.139385 4.151040 6.447151 5.842977 4.996497 6.368881 7.748969 8.131719 8.873273 9.499882 10.117260 3.107093 5.022270 4.541560 2.552597 1.768596 1.807073 0.000000 6.344436 2.924466 8.600296 9.876570 5.340564 2.933823 8.293310 2.170660 9.527557 14.291701 4.239744 6.553800 5.288716 5.071769 1.122150 2.122482 6.622917 7.815029 2.167523 10.229504 11.599695 12.393309 12.292109 13.704317 13.618011 4.265580 6.816257 4.656800 3.048298 6.044132 4.772540 5.426970 0.000000 4.876033 3.908499 2.737472 6.835261 2.774329 5.325272 4.116956 5.501099 5.072835 9.895455 5.083724 2.185953 4.137146 6.498487 5.894091 4.836498 1.103037 2.786364 6.777829 6.379032 7.452024 8.746332 7.489784 9.843859 8.795314 4.913604 3.105182 2.597008 6.166034 6.664909 7.239969 6.891476 6.674068 0.000000 4.558492 3.627580 3.944075 7.218400 2.707749 4.661337 4.618225 4.511704 5.841343 10.924120 4.813579 2.178403 3.881132 6.216915 4.955505 4.165580 1.103800 3.500134 5.539744 7.027655 8.287763 9.507864 8.527554 10.720744 9.899607 4.981874 2.533319 2.625950 5.302104 6.622702 6.963035 6.375311 5.924078 1.800997 0.000000 4.958634 5.122444 2.833736 6.704455 3.429783 6.057745 4.009494 6.296670 4.985375 9.825685 5.855651 2.175696 4.604068 7.136590 6.699695 5.760148 1.101765 2.775398 7.249238 6.270424 7.359088 8.676768 7.383949 9.782102 8.706032 5.982780 2.519596 3.678812 6.716095 7.304090 8.016782 7.276836 7.639695 1.774901 1.795006 0.000000 5.367877 3.888898 8.098175 9.103929 4.877987 3.026484 7.514837 2.771942 8.892713 13.903489 4.382760 5.642809 4.731783 5.153730 2.193259 2.841711 5.784598 7.118207 1.103332 9.573421 11.059121 11.882433 11.815710 13.269475 13.213442 5.046961 5.407961 4.663758 2.632857 6.175548 5.344345 4.919542 3.093394 6.332707 4.912496 6.559885 0.000000 6.912309 4.570099 9.547231 10.650718 6.276870 3.987399 9.085874 2.682334 10.441476 15.409291 5.468259 7.176928 6.152098 6.143102 2.176797 3.531405 7.181603 8.638863 1.104328 11.123383 12.591314 13.389353 13.344212 14.766910 14.728992 5.936663 7.075872 5.855147 3.568594 7.221691 6.030170 6.034636 2.548588 7.563007 6.261582 8.007251 1.781175 0.000000 5.723254 4.210718 8.984569 9.385727 5.541669 2.800806 8.163734 3.452380 9.467924 14.246074 4.193062 6.619544 5.070766 4.571445 2.223555 2.947402 6.995268 7.953311 1.107910 9.983367 11.447975 12.119912 12.324852 13.503478 13.681448 4.800440 6.480311 5.279964 2.091184 5.670930 4.403752 4.401723 2.470401 7.411057 6.258383 7.891593 1.811665 1.773159 0.000000 1.888836 5.637242 3.263985 2.441335 2.907339 5.112812 1.041634 7.731837 2.107619 6.962904 4.006353 2.660956 2.618909 4.402601 7.212405 5.818889 4.152734 2.139917 7.506919 2.617577 4.105891 5.035826 4.937443 6.390792 6.317403 4.378855 2.558989 3.897430 5.590412 4.014916 5.477925 4.434867 7.890879 4.625275 4.804291 4.503586 6.981418 8.572646 7.520896 0.000000 7.425191 3.672356 8.808749 11.016199 5.976544 4.524319 8.977584 1.022392 10.279657 15.300369 5.839790 6.773046 6.376085 6.974610 2.110425 3.345644 6.311347 8.193797 2.821868 11.204139 12.580099 13.559062 13.090750 14.862657 14.455842 5.905440 7.007045 5.228365 4.705226 7.916304 6.938437 7.202600 2.483890 6.382456 5.371167 7.147587 3.245425 2.609323 3.798603 8.745370 0.000000 6.389000 2.247350 7.254798 9.778172 4.615817 3.818607 7.604396 1.025758 8.846331 13.811381 4.853052 5.414290 5.235584 6.197736 2.092537 2.467074 4.906242 6.736211 3.364713 9.839464 11.155735 12.188917 11.582181 13.449067 12.926051 4.740126 5.845487 3.750869 4.351821 6.997322 6.305257 6.586769 2.647837 4.821113 4.098887 5.820350 3.588372 3.688947 4.260327 7.494806 1.717946 0.000000 4.733036 7.199732 2.197017 3.272229 4.662965 7.441233 2.020984 9.505197 1.026348 5.075394 6.282907 3.962633 5.020916 6.857132 9.271717 7.816159 4.838030 2.424471 9.876618 2.160994 2.713499 4.105993 2.666996 5.064092 4.037538 6.209517 4.356953 5.355159 8.132821 6.277145 7.817664 7.154784 9.908187 4.854533 5.873273 4.818805 9.390263 10.906172 10.046117 2.948109 10.510051 8.996439 0.000000 6.156618 9.976157 6.668443 2.502005 7.552267 9.233975 4.990864 12.351114 4.023845 3.437051 7.835552 7.411863 7.009131 7.436521 11.621945 10.162536 8.764740 6.273714 11.901988 2.664060 2.169709 1.093914 3.421318 2.194219 3.858057 7.973818 7.385368 8.388497 9.597016 6.469493 8.249827 7.498681 12.067575 8.981906 9.587576 8.920271 11.513528 13.000471 11.642150 4.896792 13.363806 12.078536 4.628960 0.000000 6.628696 9.221507 3.978736 4.144339 6.738816 9.462302 3.988526 11.563387 2.684312 3.415560 8.235190 6.006264 7.031005 8.652306 11.337839 9.868155 6.757795 4.465038 11.946834 2.886996 2.211293 3.445219 1.095606 3.861096 2.161645 8.116723 6.330155 7.404854 10.136591 7.934705 9.582764 8.939001 11.945234 6.706272 7.826177 6.570670 11.454863 12.981852 12.085919 4.782297 12.563546 11.021071 2.080115 4.359507 0.000000 8.620488 12.177376 8.299481 4.935394 9.785337 11.635524 7.079277 14.651293 5.855502 2.090989 10.203662 9.536634 9.388679 9.843133 13.984864 12.488956 10.751345 8.214340 14.359562 4.677783 3.439387 2.184281 3.862815 1.095493 3.304286 10.209154 9.604696 10.561217 12.059909 8.828864 10.592205 9.985720 14.400567 10.844805 11.675453 10.794957 13.984316 15.460872 14.124857 7.207624 15.669198 14.292215 6.111037 2.547578 4.955192 0.000000 8.903935 11.545057 6.394796 5.865553 9.150919 11.761553 6.397505 13.971825 5.026520 2.090375 10.453961 8.489879 9.357210 10.708244 13.709715 12.211612 9.213432 6.945310 14.344951 4.767300 3.439318 3.859483 2.183616 3.305200 1.095693 10.270311 8.806861 9.783472 12.427247 9.865343 11.573170 11.018534 14.253025 9.087130 10.293262 8.991937 13.887935 15.395191 14.427877 7.089664 14.971219 13.399269 4.538204 4.953109 2.491763 4.173794 0.000000 C15H22N6O4 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 0 0 328.1982999999998 AuxInfo=1/0/N:19,14,17,22,23,24,25,15,11,12,21,16,13,18,20,8,10,6,5,7,9,2,1,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2,22.1,23.1,24.1,25.1/rA:47O1O1O1O1NNNNNN2CCC3CCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s6;s5;s1s5s11;s11;s8;s2s6s15;s12;s3s7s12;s15;s4s9;s20;s21;s21;s10s22;s10s23;s11;s12;s5;s6;s14;s14;s14;s15;s17;s17;s17;s19;s19;s19;s7;s8;s8;s9;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5407637 0.0756984 0.0692520 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= 18915 NPrTT= 96732 LenC2= 14554 LenP2D= 44127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.43D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1212.11740185666 -1211.59164164304 0.525760213624 -1212.53957501514 -0.947933372101 -1212.68035228281 -0.140777267669 -1212.70809056064 -0.027738277832 -1212.71703280259 -0.008942241947 -1212.71885156352 -0.001818760940 -1212.71897173227 -0.000120168743 -1212.71898363115 -0.000011898882 -1212.71904049909 -0.000056867942 -1212.71903790687 0.000002592222 -1212.71904228976 -0.000004382892 -1212.71904458188 -0.000002292123 -1212.71904477121 -0.000000189329 -1212.71904478485 -0.000000013640 -1212.71904478517 -0.000000000322 -1212.71904478526 -0.000000000083 -1212.71904478529 -0.000000000030 -1212.71904479 18 1.207111258239e+03 -7.123856198287e+03 2.557931628103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.74D+02 1.00D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.64D+02 2.60D+00. 141 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 8.26D-01 1.18D-01. 141 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.00D-03 4.80D-03. 96 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.94D-07 5.83D-05. 10 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 8.32D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.79D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.956 25.357 232.452 14.517 -17.889 134.196 456.975 51.672 499.970 23.342 -90.950 249.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5903S 2017-07-21T11:24:00.000+02:00 -18.76486 -18.75532 -18.74975 -18.74303 -14.07546 -14.06844 -14.05896 -14.03784 -14.00678 -13.98207 -10.02728 -10.01622 -10.01574 -10.01106 -9.97477 -9.96597 -9.96404 -9.94650 -9.94530 -9.94279 -9.93242 -9.92214 -9.91208 -9.90813 -9.89763 -0.99237 -0.97816 -0.96467 -0.95303 -0.90758 -0.87562 -0.87143 -0.86001 -0.81886 -0.79036 -0.74811 -0.73351 -0.70766 -0.70130 -0.68461 -0.63059 -0.61856 -0.60502 -0.59488 -0.58522 -0.57699 -0.55581 -0.55116 -0.53782 -0.50498 -0.49322 -0.48871 -0.47759 -0.46528 -0.46020 -0.45126 -0.44304 -0.44179 -0.43055 -0.41351 -0.40878 -0.39780 -0.39649 -0.39191 -0.38368 -0.37670 -0.37317 -0.37043 -0.36799 -0.36109 -0.35753 -0.35634 -0.35400 -0.35003 -0.34469 -0.34165 -0.34003 -0.33803 -0.33094 -0.32711 -0.32293 -0.28754 -0.26080 -0.26056 -0.24890 -0.24845 -0.24012 -0.22362 -0.22279 -0.21323 -0.20833 -0.19816 -0.18810 -0.09540 -0.05813 -0.05761 -0.04838 -0.03697 0.00297 0.03272 0.04563 0.05950 0.07002 0.08257 0.08476 0.09095 0.09342 0.09591 0.10169 0.10513 0.10922 0.11579 0.12353 0.12601 0.13058 0.13628 0.14446 0.14489 0.14933 0.15384 0.15697 0.15896 0.16398 0.16610 0.16758 0.16988 0.17192 0.17418 0.18677 0.18761 0.19188 0.19568 0.20008 0.21135 0.21493 0.21987 0.22665 0.23322 0.24210 0.24908 0.25136 0.25599 0.25885 0.26933 0.27099 0.27624 0.27675 0.28138 0.28738 0.29401 0.29722 0.30543 0.31003 0.31727 0.31754 0.32631 0.33147 0.34060 0.34196 0.34700 0.35734 0.36039 0.36793 0.37079 0.37389 0.37808 0.38366 0.38914 0.39130 0.39783 0.40479 0.40710 0.41439 0.41719 0.42808 0.42982 0.43871 0.44538 0.45349 0.45640 0.46454 0.47445 0.48424 0.48914 0.49702 0.50301 0.51095 0.51130 0.53115 0.53894 0.54744 0.56784 0.57952 0.58367 0.59482 0.59928 0.60829 0.62218 0.62533 0.64121 0.64795 0.66263 0.66356 0.68455 0.69660 0.70734 0.72349 0.74061 0.75655 0.78022 0.78527 0.79136 0.80248 0.81620 0.82037 0.82699 0.84149 0.84822 0.85693 0.86623 0.87951 0.90662 0.90921 0.91413 0.92241 0.92910 0.93664 0.94664 0.95329 0.95861 0.96147 0.98061 0.99026 1.01047 1.02006 1.02735 1.04433 1.04677 1.05093 1.05738 1.06740 1.08484 1.09076 1.10148 1.10819 1.11811 1.13540 1.14510 1.14883 1.18676 1.20590 1.24724 1.25921 1.26717 1.29062 1.29916 1.30631 1.32796 1.33709 1.34983 1.40886 1.44776 1.48053 1.48779 1.52944 1.65855 1.68435 1.69560 1.72808 22.28108 22.37690 22.41259 22.45122 22.50125 22.50573 22.55297 22.56128 22.58038 22.60331 22.61822 22.62727 22.63359 22.65852 22.71012 31.42299 31.45951 31.47292 31.49989 31.51051 31.52205 41.53258 41.53852 41.54633 41.56357 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 46 47 O O O O N N N N N N 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 -0.308293 -0.335776 -0.299170 -0.288318 -0.382418 -0.368491 -0.326331 -0.619075 -0.336876 -0.003582 -0.202306 -0.174494 0.276971 -0.725527 -0.156001 0.259849 -0.729788 0.256125 -0.681535 0.196342 0.285514 -0.280021 -0.288694 -0.324585 -0.337032 0.274906 0.272548 0.378384 0.328893 0.254606 0.221108 0.234872 0.225939 0.240285 0.229009 0.239822 0.246967 0.231776 0.183964 0.415184 0.271219 0.316444 0.346133 0.274924 0.217012 0.245351 0.244166 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 23 24 25 O O O O N N N N N N C C C C C C C C C C C C C C C -0.308293 -0.335776 -0.299170 -0.288318 -0.004034 -0.039599 0.088853 -0.031411 0.009257 -0.003582 0.072600 0.098054 0.276971 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