Gaussian 09 GINC-KIMIK2023 CBGUSER 000135723 EM64L-G09RevD.01 9-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 350.25860639999974 0 1 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13280.inp" -scrdir="/scratch/" chk=000135723.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 000135723 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 32 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 19 20 20 21 22 22 22 25 25 25 9 19 17 18 23 24 10 11 12 15 19 22 13 14 34 24 41 13 26 27 14 28 29 17 18 30 31 32 33 16 17 21 23 21 20 23 24 35 25 36 37 38 39 40 1.6841 1.7684 1.3421 1.3404 1.2239 1.222 1.4691 1.467 1.3995 1.4229 1.4013 1.4652 1.462 1.4618 1.0196 1.376 1.014 1.5283 1.098 1.0948 1.5285 1.0969 1.0972 1.3992 1.3894 1.0973 1.0954 1.0954 1.0974 1.4125 1.4087 1.4027 1.4813 1.3904 1.3481 1.475 1.4847 1.0865 1.5165 1.0977 1.092 1.0946 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 11 15 15 19 13 13 14 1 1 24 6 6 6 13 13 26 6 6 6 14 14 28 6 6 17 8 8 8 10 10 30 8 8 8 11 11 32 7 7 16 15 15 21 2 2 12 3 3 12 1 1 7 19 19 23 16 16 18 7 7 7 25 25 36 4 4 16 5 5 9 22 22 22 38 38 39 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 19 11 12 12 19 22 22 14 34 34 24 41 41 13 26 27 26 27 27 14 28 29 28 29 29 17 18 18 10 30 31 30 31 31 11 32 33 32 33 33 16 17 17 21 23 23 12 15 15 12 21 21 7 20 20 23 24 24 18 35 35 25 36 37 36 37 37 16 20 20 9 20 20 38 39 40 39 40 40 91.8781 115.7001 118.0618 119.7186 119.9802 117.9848 122.035 110.1199 109.2535 109.2584 114.6295 122.0506 123.3199 110.4967 108.8319 112.6301 109.8634 108.2461 106.6862 110.5241 110.9945 110.0986 108.0936 108.397 108.6569 119.9331 119.7832 120.2836 111.4001 109.9556 109.0077 110.1518 109.1714 107.0436 111.4462 109.0905 109.863 109.2097 110.1335 106.9852 120.0603 123.2096 116.7301 121.699 119.8988 118.4021 116.8419 121.5152 121.6429 120.6809 119.6194 119.6997 126.7034 110.5142 122.7825 120.8311 113.6694 125.4995 119.9446 121.3509 118.7045 110.144 109.514 114.5986 106.961 113.8813 101.0342 121.8016 121.7512 116.4471 126.691 124.0001 109.3089 111.6689 111.6533 110.1345 107.556 107.8458 107.8136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 19 19 9 9 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 19 22 22 15 15 22 22 15 15 15 19 19 19 14 14 14 34 34 34 13 13 13 34 34 34 1 1 41 41 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 18 18 6 6 17 17 7 7 17 17 7 7 16 16 15 15 23 23 15 15 21 21 3 3 12 12 1 1 7 7 19 19 24 24 19 19 23 23 7 7 7 36 36 36 37 37 37 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 9 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 24 41 7 20 13 26 27 13 26 27 14 28 29 14 28 29 17 18 17 18 16 17 16 17 1 20 1 20 25 36 37 25 36 37 10 30 31 10 30 31 11 32 33 11 32 33 5 20 5 20 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 2 15 2 15 3 21 3 21 21 23 21 23 2 12 2 12 18 35 18 35 4 20 4 20 16 35 16 35 23 24 23 24 4 16 4 16 5 9 5 9 38 39 40 38 39 40 38 39 40 -0.0001 -179.9715 179.9963 -0.0141 49.2072 -71.5065 170.404 -159.1478 80.1384 -37.9511 -49.1587 -169.0836 70.5658 159.695 39.7701 -80.5805 59.9377 -120.0014 -149.5848 30.4761 -0.0097 179.9874 179.9906 -0.0123 179.9884 -0.0001 -0.012 179.9995 90.0013 -152.6333 -39.9542 -89.9984 27.367 140.0461 59.5571 -62.8513 -179.9087 179.5593 57.1509 -59.9064 -59.5193 179.8148 62.8328 -179.5185 59.8156 -57.1664 -179.9658 0.0128 0.0052 179.9838 -53.382 68.9134 -173.82 66.7145 -170.9902 -53.7235 -177.1459 -54.8506 62.4161 53.3273 173.9233 -68.8689 174.9806 -64.4234 52.7844 -67.4167 53.1793 170.3871 -0.0073 -179.9581 179.9315 -0.0193 -0.026 179.9554 -179.9649 0.0165 179.9978 0.0081 0.0005 -179.9892 0.0648 -179.9867 -179.938 0.0105 -0.0028 179.996 179.987 -0.0141 179.9453 0.0025 -0.0448 -179.9875 179.9759 -0.0229 -0.0057 179.9954 -179.9789 0.0238 0.0113 -179.986 -179.955 -0.0122 0.042 179.9848 179.9553 -0.0239 -0.0418 179.9789 -62.9951 57.4662 177.2102 178.0673 -61.4714 58.2726 67.3433 -172.1954 -52.4514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14519 LenP2D= 45387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00403 0.00716 0.00946 0.00972 0.01116 0.01180 0.01320 0.01364 0.01439 0.01606 0.01635 0.01661 0.01742 0.01838 0.01857 0.01868 0.01937 0.02028 0.02109 0.02145 0.02152 0.02279 0.02620 0.02932 0.03473 0.04230 0.04358 0.04724 0.04828 0.04943 0.05352 0.05564 0.05604 0.05791 0.05844 0.06280 0.06357 0.07454 0.08591 0.08688 0.08760 0.08922 0.09114 0.09661 0.09715 0.12043 0.12597 0.13346 0.15745 0.15940 0.16011 0.16020 0.16060 0.16267 0.16516 0.21142 0.22387 0.22454 0.23524 0.24284 0.24462 0.24669 0.24910 0.24971 0.24995 0.25003 0.25069 0.25191 0.25849 0.26788 0.27892 0.28170 0.29129 0.30740 0.31329 0.31466 0.32987 0.33544 0.33742 0.33857 0.33916 0.33966 0.33975 0.34030 0.34137 0.34193 0.34198 0.34255 0.34290 0.34306 0.34375 0.34812 0.35205 0.35415 0.35998 0.36286 0.36388 0.37801 0.40661 0.41296 0.42572 0.43971 0.44397 0.44889 0.45298 0.45576 0.46777 0.47573 0.50341 0.51774 0.52664 0.56840 0.57076 0.75056 0.91227 0.94757 RFO step: Lambda=-7.21511182D-07. 1 2 3 0.00128718 0.00000134 0.00000000 0.00001149 0.00001144 0.00001144 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 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.40850 3.46785 2.69175 2.66787 2.40330 2.37984 2.80346 2.80377 2.63061 2.69750 2.61131 2.82834 2.79348 2.79099 1.93948 2.67278 1.93075 2.91318 2.09874 2.07693 2.92121 2.07927 2.09457 2.69482 2.70824 2.11129 2.08857 2.08887 2.11383 2.71398 2.68567 2.67689 2.82380 2.61586 2.62555 2.76754 2.80047 2.06877 2.91194 2.09271 2.07464 2.08193 2.08589 2.08819 1.51332 1.98108 2.14524 2.14404 2.05028 2.16529 2.06753 1.96385 1.97788 1.97678 2.04567 2.09718 2.14013 1.92913 1.88948 1.92334 1.89366 1.93073 1.89647 1.90516 1.91541 1.92690 1.91665 1.90419 1.89549 2.13412 2.15625 1.99268 1.89249 1.97482 1.90377 1.88997 1.90856 1.89350 1.91024 1.90505 1.97128 1.89773 1.88906 1.88915 2.08014 2.16236 2.04044 2.08891 2.14847 2.04581 2.00654 2.09124 2.18362 2.05917 2.07087 2.15260 2.09513 1.98124 2.20679 2.09576 1.99690 2.19050 2.10613 2.05304 2.12319 1.97611 1.86340 1.89560 1.92972 1.93609 1.85771 2.12177 2.17749 1.98389 2.10976 2.28577 1.88764 1.93428 1.94432 1.91111 1.90056 1.88608 1.88595 -0.00046 3.11946 -3.13149 0.00263 0.97395 -1.09786 3.11344 -2.33475 1.87662 -0.19526 -0.96520 -3.06652 1.12787 2.34337 0.24205 -1.84674 0.78264 -2.37738 -2.54151 0.58165 -0.04420 3.07311 3.11144 -0.05444 -3.10896 0.04115 0.01940 -3.11367 1.55016 -2.60544 -0.60857 -1.57726 0.55032 2.54720 1.04116 -1.05577 3.11815 -2.97107 1.21519 -0.89407 -1.05572 -3.13078 1.05009 2.95594 0.88088 -1.22143 3.13632 -0.00162 0.01697 -3.12097 -0.96812 1.18093 -3.04209 1.10116 -3.03299 -0.97282 -3.10328 -0.95424 1.10593 0.97470 3.05428 -1.18044 3.07526 -1.12834 0.92012 -1.13231 0.94727 2.99574 0.09265 -3.11359 -3.03211 0.04484 0.06380 -3.11388 -3.09488 0.01063 -3.12599 0.01527 0.03821 -3.10372 -0.11291 3.09623 3.00491 -0.06913 0.01194 3.11052 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0.00194 0.00035 -0.00012 0.00007 -0.00040 0.00058 0.00002 0.00087 0.00031 0.00069 0.00026 -0.00017 -0.00060 -0.00103 -0.00056 -0.00014 0.00033 0.00010 -0.00022 0.00050 0.00018 -0.00049 -0.00044 -0.00091 -0.00086 -0.00074 -0.00040 -0.00018 0.00016 -0.00021 -0.00026 -0.00049 -0.00054 0.00058 0.00053 0.00063 0.00058 -0.00199 0.00099 -0.00204 0.00093 0.00193 0.00211 0.00225 0.00226 0.00244 0.00258 0.00184 0.00202 0.00216 3.40894 3.46787 2.69207 2.66815 2.40320 2.37982 2.80373 2.80403 2.63025 2.69736 2.61104 2.82852 2.79410 2.79178 1.93968 2.67259 1.93073 2.91307 2.09866 2.07680 2.92102 2.07903 2.09462 2.69492 2.70822 2.11109 2.08851 2.08879 2.11361 2.71397 2.68552 2.67693 2.82362 2.61587 2.62537 2.76782 2.80027 2.06873 2.91189 2.09272 2.07455 2.08198 2.08583 2.08822 1.51323 1.98041 2.14566 2.14443 2.05046 2.16505 2.06758 1.96335 1.97714 1.97592 2.04554 2.09717 2.14025 1.92908 1.88909 1.92349 1.89341 1.93113 1.89658 1.90504 1.91570 1.92635 1.91708 1.90405 1.89557 2.13454 2.15601 1.99251 1.89215 1.97482 1.90351 1.89018 1.90874 1.89372 1.91011 1.90472 1.97102 1.89819 1.88919 1.88932 2.08009 2.16233 2.04054 2.08883 2.14839 2.04597 2.00668 2.09102 2.18368 2.05923 2.07063 2.15277 2.09508 1.98129 2.20679 2.09564 1.99695 2.19057 2.10607 2.05303 2.12324 1.97595 1.86314 1.89557 1.92987 1.93617 1.85793 2.12189 2.17728 1.98397 2.10990 2.28553 1.88776 1.93429 1.94449 1.91115 1.90060 1.88578 1.88595 0.00059 3.12034 -3.13163 0.00222 0.97513 -1.09612 3.11520 -2.33265 1.87928 -0.19259 -0.96615 -3.06811 1.12634 2.34151 0.23954 -1.84919 0.78130 -2.37842 -2.54195 0.58151 -0.04435 3.07388 3.11204 -0.05292 -3.10898 0.04143 0.01867 -3.11411 1.54918 -2.60651 -0.60952 -1.57748 0.55001 2.54700 1.04159 -1.05538 3.11846 -2.97299 1.21323 -0.89612 -1.05609 -3.13143 1.04963 2.95786 0.88252 -1.21961 3.13758 -0.00297 0.01841 -3.12215 -0.96924 1.17972 -3.04281 1.09938 -3.03485 -0.97419 -3.10484 -0.95588 1.10478 0.97550 3.05487 -1.17932 3.07662 -1.12720 0.92180 -1.13069 0.94869 2.99768 0.09299 -3.11370 -3.03204 0.04445 0.06438 -3.11386 -3.09401 0.01094 -3.12530 0.01553 0.03804 -3.10431 -0.11394 3.09567 3.00477 -0.06880 0.01203 3.11029 -3.12884 -0.03058 -3.13218 0.01860 0.00866 -3.12374 3.06650 -0.02999 -0.03822 -3.13471 -3.13889 -0.00446 -0.00562 3.12881 3.12724 -0.02388 -0.00635 3.12572 -3.13575 0.00467 -0.00177 3.13865 -1.11976 0.99947 3.08473 3.07373 -1.09023 0.99503 1.01651 3.13573 -1.06219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000043 0.006259 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049895e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 19 20 20 21 22 22 22 25 25 25 9 19 17 18 23 24 10 11 12 15 19 22 13 14 34 24 41 13 26 27 14 28 29 17 18 30 31 32 33 16 17 21 23 21 20 23 24 35 25 36 37 38 39 40 1.8037 1.8351 1.4244 1.4118 1.2718 1.2594 1.4835 1.4837 1.3921 1.4275 1.3818 1.4967 1.4782 1.4769 1.0263 1.4144 1.0217 1.5416 1.1106 1.0991 1.5458 1.1003 1.1084 1.426 1.4331 1.1172 1.1052 1.1054 1.1186 1.4362 1.4212 1.4166 1.4943 1.3843 1.3894 1.4645 1.4819 1.0947 1.5409 1.1074 1.0979 1.1017 1.1038 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 10 11 15 15 19 13 13 14 1 1 24 6 6 6 13 13 26 6 6 6 14 14 28 6 6 17 8 8 8 10 10 30 8 8 8 11 11 32 7 7 16 15 15 21 2 2 12 3 3 12 1 1 7 19 19 23 16 16 18 7 7 7 25 25 36 4 4 16 5 5 9 22 22 22 38 38 39 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 19 11 12 12 19 22 22 14 34 34 24 41 41 13 26 27 26 27 27 14 28 29 28 29 29 17 18 18 10 30 31 30 31 31 11 32 33 32 33 33 16 17 17 21 23 23 12 15 15 12 21 21 7 20 20 23 24 24 18 35 35 25 36 37 36 37 37 16 20 20 9 20 20 38 39 40 39 40 40 86.7069 113.5076 122.9134 122.8446 117.4726 124.0618 118.4609 112.5203 113.3242 113.2611 117.2082 120.1593 122.6203 110.5312 108.2589 110.1991 108.4984 110.6227 108.6599 109.1575 109.7451 110.403 109.8158 109.1023 108.6034 122.2763 123.5438 114.1723 108.4314 113.1491 109.0783 108.2871 109.3523 108.4895 109.4484 109.1516 112.9459 108.7319 108.2352 108.2403 119.1834 123.8943 116.9085 119.6857 123.0981 117.2162 114.9665 119.8193 125.1119 117.9817 118.6523 123.3347 120.0422 113.5166 126.4397 120.0783 114.4141 125.5062 120.6725 117.6304 121.6496 113.2225 106.7648 108.61 110.5651 110.9296 106.439 121.5684 124.7609 113.6684 120.8806 130.9652 108.1538 110.8259 111.4014 109.4983 108.8942 108.0642 108.0568 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 19 19 9 9 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 19 22 22 15 15 22 22 15 15 15 19 19 19 14 14 14 34 34 34 13 13 13 34 34 34 1 1 41 41 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 18 18 6 6 17 17 7 7 17 17 7 7 16 16 15 15 23 23 15 15 21 21 3 3 12 12 1 1 7 7 19 19 24 24 19 19 23 23 7 7 7 36 36 36 37 37 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 9 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 24 41 7 20 13 26 27 13 26 27 14 28 29 14 28 29 17 18 17 18 16 17 16 17 1 20 1 20 25 36 37 25 36 37 10 30 31 10 30 31 11 32 33 11 32 33 5 20 5 20 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 2 15 2 15 3 21 3 21 21 23 21 23 2 12 2 12 18 35 18 35 4 20 4 20 16 35 16 35 23 24 23 24 4 16 4 16 5 9 5 9 38 39 40 38 39 40 38 39 -0.0264 178.7319 -179.4212 0.1508 55.8033 -62.903 178.3872 -133.7713 107.5224 -11.1874 -55.3018 -175.6986 64.6223 134.2653 13.8684 -105.8107 44.8422 -136.2139 -145.6178 33.3261 -2.5323 176.0763 178.2721 -3.1193 -178.1302 2.3577 1.1118 -178.4004 88.8176 -149.2807 -34.8683 -90.3705 31.5311 145.9435 59.6538 -60.4914 178.6569 -170.2297 69.625 -51.2267 -60.4886 -179.3804 60.166 169.3627 50.4709 -69.9827 179.6977 -0.093 0.9724 -178.8183 -55.469 67.6621 -174.2991 63.0916 -173.7773 -55.7386 -177.805 -54.6739 63.3649 55.846 174.9974 -67.6343 176.1995 -64.6491 52.7192 -64.8766 54.2748 171.6431 5.3082 -178.3955 -173.727 2.5693 3.6553 -178.4124 -177.3234 0.6089 -179.1059 0.875 2.1893 -177.8298 -6.469 177.4012 172.1687 -3.9611 0.6839 178.2195 -179.2981 -1.7625 -179.433 1.0905 0.5483 -178.9282 175.7398 -1.6953 -2.1794 -179.6145 -179.8333 -0.2406 -0.2938 179.2989 179.1445 -1.3985 -0.3999 179.0571 -179.5512 0.2108 0.0158 179.7779 -64.2679 57.1446 176.613 175.9823 -62.6052 56.8632 58.1363 179.5488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.25860639999974 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582857 0.000000 8.160521 4.707847 0.000000 4.923472 5.986046 5.017567 0.000000 3.766874 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-251.4609 296.1377 57.5998 -7.4272 -21.6238 -7.3105 -2406.8818 -1889.4025 -490.1297 -60.1756 -8.7809 76.2777 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 0 350.25860639999974 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534093 0.000000 8.223291 4.839813 0.000000 5.130853 6.140645 5.030448 0.000000 3.941406 7.677302 7.976448 3.084651 0.000000 7.775203 2.775335 2.867078 6.488533 8.889256 0.000000 2.795745 2.929174 5.670608 4.219585 4.918426 4.980796 0.000000 10.067257 4.567068 5.202140 9.285729 11.613887 2.843450 7.355417 0.000000 1.803703 6.771466 8.489659 4.408004 2.326981 8.632688 3.854058 11.149778 0.000000 8.149537 2.847868 4.135235 7.536524 9.723604 1.483525 5.421387 2.450044 9.211278 0.000000 9.033938 4.111922 2.809813 7.214463 9.832560 1.483689 6.261299 2.468053 9.781626 2.481547 0.000000 6.613715 2.403595 2.438359 5.125715 7.501845 1.392058 3.840899 4.201140 7.334300 2.526452 2.525773 0.000000 8.962223 3.437168 5.275974 8.756692 10.841435 2.486266 6.317022 1.478246 10.166326 1.541590 2.927590 3.676379 0.000000 9.759181 4.518485 4.318934 8.478716 10.933461 2.469063 7.036270 1.476929 10.675132 2.896849 1.545838 3.663944 2.457428 0.000000 4.111620 2.462122 4.244554 3.728010 5.329670 3.793888 1.427456 6.388820 4.839407 4.476951 5.001635 2.526811 5.518157 5.939126 0.000000 4.599328 3.745492 3.712067 2.416627 4.621036 4.286849 2.469716 7.063472 4.786687 5.241142 5.245283 2.894869 6.409531 6.405642 1.436176 0.000000 5.308024 1.424411 3.696885 4.851401 6.733989 2.468104 2.513977 4.977269 6.215245 3.104027 3.773523 1.426038 4.107467 4.618629 1.421196 2.435130 0.000000 6.842438 3.683346 1.411775 4.197639 6.932630 2.489278 4.261461 5.235662 7.211311 3.750501 3.069944 1.433140 4.956050 4.459444 2.834566 2.433795 2.400250 0.000000 1.835107 4.301163 6.399484 3.657584 3.635393 6.178378 1.381847 8.662169 2.498137 6.724762 7.384916 4.927411 7.673049 8.245300 2.401474 2.765907 3.734415 5.030450 0.000000 2.707896 5.183849 6.155663 2.426124 2.495845 6.562376 2.473993 9.228147 2.345787 7.313871 7.626736 5.202694 8.386198 8.651626 2.869901 2.476846 4.288542 4.910535 1.389380 0.000000 6.015605 4.200300 2.404862 2.813484 5.609145 3.761098 3.763610 6.549883 6.114187 4.928821 4.423487 2.479996 6.153419 5.753497 2.466632 1.416550 2.781549 1.384252 4.182439 3.770695 0.000000 3.026281 2.727951 6.651468 5.712569 6.099333 5.329031 1.496693 7.279947 4.577383 5.422788 6.685741 4.483109 6.068311 7.200418 2.582814 3.874899 3.059583 5.267151 2.474032 3.801253 5.048192 0.000000 4.105724 5.030771 4.885848 1.271773 3.167361 5.778810 2.948275 8.552314 3.758022 6.714187 6.687753 4.386880 7.883501 7.855195 2.576689 1.494290 3.837565 3.771157 2.472808 1.464518 2.485094 4.441027 0.000000 2.754387 6.584853 7.494432 3.054609 1.259359 8.043021 3.744919 10.702642 1.414372 8.783641 9.085958 6.679458 9.846255 10.108776 4.339578 3.896950 5.759645 6.314111 2.414252 1.481945 5.090557 4.858759 2.619541 0.000000 3.598710 3.055282 7.254957 6.499798 6.784774 5.719576 2.536400 7.305151 5.176610 5.876019 6.916841 5.029827 6.179606 7.157663 3.430247 4.686471 3.681250 5.904918 3.337148 4.607461 5.778895 1.540931 5.259779 5.562757 0.000000 8.924792 3.850877 4.201017 7.971267 10.290428 2.113463 6.210257 2.704632 9.908123 1.110606 2.743823 3.149194 2.167111 3.295674 5.206404 5.806336 3.920351 4.106829 7.459389 7.952405 5.330280 6.288654 7.253458 9.411163 6.880723 0.000000 7.356584 2.266657 4.597943 7.264500 9.197284 2.129495 4.724468 3.413071 8.508707 1.099065 3.427356 2.631723 2.185854 3.889570 3.977218 4.925491 2.715369 3.926697 6.046180 6.758129 4.887483 4.583431 6.332539 8.194283 5.185835 1.795124 0.000000 8.935566 4.471855 2.355028 6.686930 9.390541 2.124861 6.239472 3.420361 9.525168 3.423661 1.100302 2.627316 3.904904 2.180246 4.922259 4.931593 3.892554 2.746491 7.233245 7.319517 3.983475 6.848757 6.283995 8.733852 7.019101 3.750771 4.241511 0.000000 9.772120 4.907829 2.852491 7.654578 10.396031 2.139279 6.988250 2.749447 10.461324 2.789114 1.108399 3.162318 3.360859 2.177065 5.687004 5.813569 4.499251 3.478557 8.085107 8.253312 4.851331 7.452467 7.228935 9.704692 7.827832 2.588263 3.785019 1.793694 0.000000 8.375398 2.916920 5.616423 8.598737 10.480751 2.784805 5.836726 2.175314 9.658371 2.169240 3.366463 3.715857 1.117246 2.775245 5.192173 6.215649 3.839280 5.079240 7.197492 8.008657 6.145933 5.456363 7.643142 9.436154 5.343067 3.081223 2.473165 4.150781 4.066227 0.000000 9.490354 4.080989 6.176034 9.592530 11.578142 3.434595 6.938153 2.115363 10.784475 2.174214 3.909826 4.575587 1.105221 3.403895 6.260772 7.228329 4.889127 5.865368 8.310741 9.105517 7.038272 6.524100 8.682034 10.546467 6.686012 2.463452 2.539778 4.939268 4.151105 1.803592 0.000000 10.755109 5.605383 4.738935 9.157603 11.727774 3.418252 8.039576 2.115272 11.598321 3.884596 2.170017 4.562640 3.405032 1.105380 6.892197 7.225583 5.619812 5.141475 9.204319 9.523995 6.436230 8.266755 8.640835 10.966023 8.188067 4.088294 4.925040 2.531741 2.456849 3.783180 4.219343 0.000000 9.272229 4.200074 4.660289 8.292004 10.577779 2.763580 6.651758 2.172725 10.222523 3.331220 2.173256 3.697714 2.769956 1.118592 5.660948 6.206651 4.410397 4.557595 7.838654 8.299656 5.713449 6.762354 7.607434 9.723135 6.511514 4.006138 4.138221 2.452696 3.086878 2.619642 3.780721 1.801986 0.000000 10.810520 5.302731 6.169308 10.231329 12.503202 3.837293 8.156576 1.026329 11.959537 3.371988 3.385367 5.167400 2.107120 2.105214 7.265131 7.995191 5.856666 6.217363 9.479395 10.102505 7.517459 7.966420 9.476234 11.567253 7.853720 3.606405 4.242610 4.242269 3.642131 2.582543 2.406272 2.401174 2.580682 0.000000 6.581606 5.294733 2.653632 2.427218 5.474442 4.656209 4.622434 7.383588 6.390383 5.866770 5.109312 3.474999 7.108646 6.498068 3.444187 2.154870 3.876049 2.169090 4.790400 4.078417 1.094745 5.994567 2.632490 5.200672 6.733451 6.157857 5.889505 4.537995 5.412283 7.156938 8.001846 7.060162 6.504512 8.353056 0.000000 2.481813 3.755158 7.534002 6.065479 5.961832 6.321735 2.103005 8.272691 4.169633 6.323597 7.714484 5.449757 7.002992 8.261627 3.394138 4.529340 4.042253 6.146992 2.555024 3.918166 5.796831 1.107417 4.821983 4.711642 2.190820 7.118720 5.401878 7.894071 8.430399 6.421757 7.361245 9.336040 7.852316 8.952821 6.666589 0.000000 4.003733 2.153525 6.381339 6.186679 6.904540 4.749478 2.119932 6.555691 5.510329 4.600308 6.172814 4.096463 5.255293 6.654347 2.732430 4.120126 2.759084 5.069716 3.306157 4.529866 5.098276 1.097854 4.939778 5.693215 2.188238 5.422173 3.670189 6.498778 6.864957 4.733206 5.605671 7.747704 6.333776 7.242055 6.112124 1.766288 0.000000 4.461043 2.497511 6.641457 6.516859 7.222214 4.977534 2.843713 6.423913 5.878781 5.231154 6.058615 4.412004 5.409351 6.194501 3.284870 4.530004 3.211090 5.364719 3.835939 4.949117 5.419601 2.189834 5.324792 6.053904 1.101711 6.292672 4.702127 6.139176 7.028270 4.516308 6.017857 7.197157 5.482751 6.945427 6.408369 3.107319 2.530155 0.000000 3.122460 3.972386 7.731011 6.343396 6.262064 6.494534 2.799051 8.184778 4.588205 6.813384 7.618081 5.678451 7.143174 7.897817 3.822984 4.861967 4.351850 6.366405 3.159749 4.336909 6.042583 2.198673 5.160041 5.078784 1.103806 7.820343 6.172548 7.583945 8.561345 6.287703 7.713241 8.883457 7.181488 8.734472 6.894690 2.567524 3.109914 1.794363 0.000000 4.195645 3.588849 8.129539 7.556819 7.693129 6.323919 3.476617 7.587527 5.902375 6.253696 7.534039 5.805608 6.380152 7.618408 4.396550 5.714495 4.485319 6.808415 4.253184 5.584117 6.782396 2.175371 6.304352 6.453156 1.105023 7.252976 5.506513 7.749618 8.430053 5.494373 6.733614 8.662108 6.972413 8.036714 7.765919 2.502726 2.529667 1.786013 1.787624 0.000000 2.479707 7.744230 9.477555 5.197754 2.620834 9.652550 4.837695 12.154036 1.021706 10.212903 10.801223 8.355989 11.153660 11.684141 5.859132 5.785719 7.229381 8.215787 3.502027 3.322090 7.090330 5.441047 4.684819 2.145302 5.962950 10.907808 9.488819 10.533827 11.481671 10.625425 11.752283 12.606436 11.212442 12.953164 7.306353 4.919010 6.386039 6.724619 5.296344 6.598817 0.000000 0.4248016 0.1155865 0.0935857 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14482 LenP2D= 45083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.88D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1584.35889726698 -1582.35549076548 2.003406501498 -1584.21594317663 -1.860452411148 -1584.87625520789 -0.660312031267 -1584.87184888903 0.004406318864 -1584.85317688417 0.018672004856 -1584.90911469453 -0.055937810352 -1584.91001843921 -0.000903744682 -1584.91013549730 -0.000117058095 -1584.91014950201 -0.000014004711 -1584.91022383137 -0.000074329355 -1584.91022217369 0.000001657681 -1584.91022454595 -0.000002372263 -1584.91022454478 0.000000001175 -1584.91022471909 -0.000000174311 -1584.91022473369 -0.000000014600 -1584.91022473392 -0.000000000234 -1584.91022473399 -0.000000000069 -1584.91022473401 -0.000000000019 -1584.91022473 19 1.580246371441e+03 -8.576928612682e+03 2.984958582969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76511863e+00 -3.54085806e+00 -1.43816894e-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 16 9 9 8 8 7 7 7 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 -0.019882037 -0.085494251 0.002627017 -0.026600327 -0.044951837 -0.002703215 -0.028668175 0.037667401 0.002577024 0.014291217 0.067136245 -0.002049800 0.041695459 0.041860210 -0.000934231 0.005719963 -0.013066353 -0.006135157 0.002759919 0.000627274 0.012251043 -0.003633783 0.007784813 0.008058322 0.027366359 0.018810779 -0.000308374 -0.008778627 -0.003370064 0.000333467 -0.012398147 -0.000397644 0.002142585 -0.033953650 -0.011980592 0.000321756 -0.001087795 -0.003736286 0.008198881 -0.001876192 0.002668794 -0.004922586 0.008720727 -0.006051141 0.001803452 0.011556444 0.001757417 -0.000573905 0.023754427 0.039593035 0.001045513 0.057731122 -0.012201144 -0.003700281 -0.039179970 -0.006336647 -0.000361617 -0.000485402 0.021985101 -0.001225376 -0.009848187 0.005598938 -0.002756260 0.023484969 -0.022003205 0.003824634 0.001905133 -0.044683905 0.001763244 -0.043798096 0.010392907 -0.000868380 -0.008313780 -0.005957252 -0.007903455 -0.005019743 0.005480469 0.007853023 0.005556748 -0.001705387 -0.002638120 0.004254348 0.000915293 -0.001671409 -0.004765105 0.006266299 0.001573129 0.009129641 -0.010145542 -0.007154567 -0.001847021 -0.001945815 0.006577470 -0.003079834 0.006140490 -0.001795892 0.007272502 -0.006956549 -0.011820662 -0.011114328 -0.000638678 0.002213193 0.007525069 0.003491130 0.000590077 0.012220230 0.001143000 0.003380533 -0.003642661 0.007413036 -0.002453187 -0.004944655 0.002102217 -0.002644075 0.005949592 0.000792339 -0.001698211 -0.002101482 -0.006741277 -0.000975748 0.004125128 -0.001263619 0.000160142 0.085494251 0.017790663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1584.96058491819 -1584.96062919040 -0.000044272215 -1584.96062646045 0.000002729955 -1584.96062968254 -0.000003222094 -1584.96062978580 -0.000000103263 -1584.96062982485 -0.000000039045 -1584.96062983541 -0.000000010565 -1584.96062983595 -0.000000000535 -1584.96062983609 -0.000000000139 -1584.96062983601 0.000000000080 -1584.96062984 10 1.578395121598e+03 -8.509038424151e+03 2.952197484139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.164730 -24.304817 -24.286714 -18.739607 -18.730965 -14.096360 -14.052941 -14.039384 -13.994693 -10.013371 -10.012376 -10.011217 -10.002925 -9.995468 -9.987477 -9.982953 -9.972380 -9.943174 -9.940367 -9.936853 -9.934569 -9.934504 -9.930788 -9.926120 -9.913567 -7.763860 -5.787540 -5.782974 -5.772175 -1.132088 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57.396417 57.383640 80.074064 80.073396 80.069705 80.069797 105.843221 105.842442 135.435473 135.431477 495.267625 1.578395121598D+03 PT7425.100S Sun Jul 9 19:44:16 2017 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 S F F O O N N N 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 0.544475 -0.169187 -0.156979 -0.184440 -0.191467 -0.196354 -0.167987 -0.264851 -0.781454 -0.364176 -0.338456 0.070107 -0.439045 -0.455621 0.142308 0.285056 0.115732 0.295826 -0.443358 0.174418 -0.641936 -0.416896 0.122636 0.225226 -0.675834 0.229346 0.226906 0.220976 0.235989 0.198637 0.219526 0.226035 0.191845 0.269291 0.307123 0.228555 0.274842 0.249864 0.234653 0.226396 0.372273 0.00000 -14.09636 -14.05294 -14.03938 -13.99469 -10.01337 -10.01238 -10.01122 -10.00293 -9.99547 -9.98748 -9.98295 -9.97238 -9.94317 -9.94037 -9.93685 -9.93457 -9.93450 -9.93079 -9.92612 -9.91357 -7.76386 -5.78754 -5.78297 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 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 0.74112 1.22722 0.97936 1.00592 1.11418 0.80383 1.78782 1.79291 1.81182 0.21263 0.21163 0.20878 0.56062 0.63193 0.87153 0.30568 0.39328 0.91139 1.13097 0.86133 1.02248 0.92772 1.38095 1.13761 1.39993 0.47190 0.36919 0.50760 1.13098 0.86132 1.02519 0.92169 1.29295 1.22666 1.39712 0.42881 0.40192 0.50550 1.13254 0.85914 0.97679 0.86613 1.30632 1.05474 1.00118 0.43023 0.22963 0.36201 1.13256 0.85911 0.97985 0.86154 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F O O N N N 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 0.428358 -0.209682 -0.192147 -0.218717 -0.214640 -0.193355 -0.169719 -0.297989 -0.728107 -0.355063 -0.337444 0.153383 -0.407514 -0.410195 0.165586 0.262192 0.076734 0.245396 -0.406966 0.279913 -0.639316 -0.374561 0.102251 0.217658 -0.659442 0.236415 0.223558 0.229154 0.231706 0.204158 0.213725 0.222314 0.190293 0.274510 0.310601 0.222800 0.261533 0.251693 0.234366 0.225492 0.351067 0.00000 -2.39691378e+00 -3.68276771e+00 6.90171668e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0923 -9.3607 0.0175 11.1687 -151.4069 -156.9387 -150.0752 -24.2748 7.3465 -1.0430 1.4000 -4.1318 2.7318 -24.2748 7.3465 -1.0430 -178.7231 -13.7928 12.5889 -61.0156 -158.0140 -26.5860 -32.3682 20.6360 7.4033 14.4925 -10208.9225 -2843.7722 -400.9166 -375.6902 399.2563 66.6068 -9.4808 72.0157 -7.8796 -2371.0422 -1846.0962 -534.0528 17.7453 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-0.000142916 0.000211432 -0.000028590 0.000129976 -0.000182261 0.000146195 0.000045966 0.000026702 0.000027836 -0.000025145 0.000019343 -0.000021480 -0.000037084 0.000042235 0.000004922 -0.000038518 -0.000037793 0.000055315 -0.000012426 -0.000000262 0.000068853 -0.000005351 -0.000000647 0.000011468 0.000004054 -0.000003698 -0.000002072 -0.000007791 -0.000033842 0.000004169 -0.000013351 -0.000009405 0.000020138 -0.000009537 -0.000031841 -0.000036396 -0.000022302 0.000001249 -0.000007300 0.000048030 0.000016878 0.000018449 0.000005562 0.000006983 -0.000000671 -0.000025920 -0.000000309 -0.000019337 -0.000000064 -0.000007149 -0.000002226 -0.000019191 -0.000016420 -0.000022785 -0.000002013 -0.000021351 -0.000010813 350.25860639999974 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000135723 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16F2N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.25860639999974 0 1 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6188.inp" -scrdir="/scratch/" chk=000135723-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135723 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 32 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000078 0.081234 0.026836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.633646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2393.4852032411 290 676 290 95 95 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 41 41 41 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 0 350.25860639999974 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534093 0.000000 8.223292 4.839813 0.000000 5.130853 6.140645 5.030448 0.000000 3.941406 7.677303 7.976449 3.084651 0.000000 7.775203 2.775335 2.867078 6.488533 8.889256 0.000000 2.795746 2.929174 5.670608 4.219585 4.918427 4.980795 0.000000 10.067257 4.567068 5.202140 9.285729 11.613887 2.843450 7.355417 0.000000 1.803703 6.771466 8.489659 4.408004 2.326981 8.632688 3.854058 11.149778 0.000000 8.149537 2.847868 4.135234 7.536523 9.723604 1.483524 5.421387 2.450044 9.211278 0.000000 9.033937 4.111922 2.809813 7.214462 9.832560 1.483689 6.261298 2.468052 9.781626 2.481547 0.000000 6.613715 2.403596 2.438358 5.125715 7.501845 1.392058 3.840899 4.201141 7.334300 2.526451 2.525773 0.000000 8.962223 3.437168 5.275974 8.756692 10.841435 2.486266 6.317021 1.478245 10.166326 1.541590 2.927590 3.676379 0.000000 9.759181 4.518485 4.318934 8.478715 10.933461 2.469063 7.036269 1.476929 10.675131 2.896849 1.545838 3.663944 2.457428 0.000000 4.111620 2.462122 4.244554 3.728010 5.329670 3.793888 1.427455 6.388820 4.839407 4.476951 5.001635 2.526811 5.518157 5.939126 0.000000 4.599328 3.745493 3.712067 2.416627 4.621036 4.286849 2.469716 7.063472 4.786686 5.241141 5.245283 2.894869 6.409531 6.405642 1.436176 0.000000 5.308024 1.424411 3.696885 4.851401 6.733989 2.468103 2.513977 4.977269 6.215245 3.104027 3.773522 1.426038 4.107467 4.618628 1.421197 2.435130 0.000000 6.842439 3.683347 1.411774 4.197640 6.932631 2.489278 4.261461 5.235662 7.211311 3.750501 3.069944 1.433140 4.956050 4.459443 2.834567 2.433796 2.400251 0.000000 1.835108 4.301163 6.399483 3.657583 3.635394 6.178377 1.381847 8.662169 2.498138 6.724761 7.384915 4.927410 7.673049 8.245299 2.401473 2.765907 3.734415 5.030450 0.000000 2.707896 5.183849 6.155662 2.426123 2.495846 6.562376 2.473994 9.228147 2.345787 7.313870 7.626735 5.202693 8.386198 8.651625 2.869901 2.476845 4.288542 4.910535 1.389380 0.000000 6.015605 4.200300 2.404862 2.813484 5.609145 3.761097 3.763610 6.549882 6.114187 4.928820 4.423486 2.479995 6.153418 5.753497 2.466632 1.416550 2.781549 1.384252 4.182439 3.770695 0.000000 3.026281 2.727951 6.651468 5.712569 6.099333 5.329031 1.496693 7.279948 4.577383 5.422788 6.685741 4.483110 6.068312 7.200418 2.582814 3.874899 3.059584 5.267152 2.474032 3.801252 5.048192 0.000000 4.105725 5.030771 4.885848 1.271772 3.167362 5.778809 2.948275 8.552314 3.758022 6.714186 6.687752 4.386879 7.883500 7.855194 2.576689 1.494290 3.837565 3.771157 2.472808 1.464518 2.485094 4.441027 0.000000 2.754387 6.584854 7.494432 3.054609 1.259359 8.043021 3.744920 10.702642 1.414371 8.783641 9.085958 6.679458 9.846255 10.108776 4.339578 3.896950 5.759645 6.314112 2.414252 1.481946 5.090557 4.858759 2.619542 0.000000 3.598709 3.055282 7.254956 6.499798 6.784774 5.719575 2.536399 7.305151 5.176610 5.876019 6.916840 5.029828 6.179606 7.157663 3.430247 4.686470 3.681250 5.904918 3.337148 4.607461 5.778895 1.540930 5.259778 5.562757 0.000000 8.924793 3.850877 4.201017 7.971267 10.290429 2.113463 6.210257 2.704632 9.908123 1.110607 2.743823 3.149194 2.167111 3.295674 5.206405 5.806336 3.920351 4.106829 7.459389 7.952405 5.330280 6.288655 7.253458 9.411164 6.880723 0.000000 7.356585 2.266657 4.597943 7.264500 9.197285 2.129495 4.724468 3.413071 8.508707 1.099064 3.427356 2.631722 2.185854 3.889570 3.977218 4.925491 2.715369 3.926697 6.046179 6.758128 4.887483 4.583432 6.332539 8.194284 5.185835 1.795124 0.000000 8.935566 4.471855 2.355028 6.686929 9.390541 2.124861 6.239471 3.420361 9.525167 3.423661 1.100302 2.627316 3.904904 2.180246 4.922259 4.931592 3.892554 2.746491 7.233244 7.319516 3.983475 6.848757 6.283995 8.733852 7.019101 3.750771 4.241511 0.000000 9.772120 4.907829 2.852491 7.654578 10.396031 2.139279 6.988250 2.749446 10.461324 2.789113 1.108400 3.162318 3.360859 2.177065 5.687004 5.813569 4.499250 3.478556 8.085106 8.253311 4.851330 7.452467 7.228934 9.704692 7.827832 2.588263 3.785018 1.793694 0.000000 8.375399 2.916920 5.616423 8.598737 10.480751 2.784805 5.836726 2.175315 9.658371 2.169240 3.366463 3.715858 1.117246 2.775245 5.192173 6.215649 3.839280 5.079240 7.197492 8.008656 6.145933 5.456363 7.643141 9.436155 5.343067 3.081223 2.473165 4.150782 4.066227 0.000000 9.490355 4.080989 6.176034 9.592530 11.578142 3.434596 6.938153 2.115364 10.784476 2.174215 3.909826 4.575588 1.105222 3.403895 6.260773 7.228329 4.889127 5.865369 8.310741 9.105517 7.038272 6.524100 8.682034 10.546468 6.686013 2.463452 2.539778 4.939269 4.151106 1.803592 0.000000 10.755109 5.605383 4.738934 9.157602 11.727774 3.418252 8.039575 2.115271 11.598320 3.884596 2.170017 4.562640 3.405031 1.105380 6.892197 7.225582 5.619812 5.141474 9.204318 9.523994 6.436229 8.266755 8.640834 10.966023 8.188067 4.088294 4.925039 2.531742 2.456849 3.783180 4.219343 0.000000 9.272229 4.200074 4.660289 8.292003 10.577779 2.763580 6.651758 2.172726 10.222523 3.331221 2.173255 3.697714 2.769956 1.118592 5.660949 6.206650 4.410397 4.557594 7.838653 8.299655 5.713448 6.762354 7.607433 9.723135 6.511514 4.006138 4.138221 2.452696 3.086878 2.619643 3.780722 1.801986 0.000000 10.810520 5.302731 6.169308 10.231329 12.503202 3.837293 8.156575 1.026329 11.959537 3.371988 3.385367 5.167400 2.107119 2.105214 7.265132 7.995191 5.856665 6.217362 9.479394 10.102505 7.517459 7.966421 9.476234 11.567253 7.853720 3.606405 4.242610 4.242269 3.642132 2.582543 2.406272 2.401174 2.580683 0.000000 6.581607 5.294733 2.653631 2.427219 5.474443 4.656209 4.622434 7.383587 6.390383 5.866770 5.109311 3.474999 7.108646 6.498067 3.444187 2.154870 3.876050 2.169090 4.790400 4.078416 1.094745 5.994567 2.632490 5.200673 6.733450 6.157857 5.889505 4.537994 5.412282 7.156938 8.001846 7.060161 6.504512 8.353056 0.000000 2.481813 3.755157 7.534002 6.065478 5.961833 6.321735 2.103005 8.272691 4.169634 6.323596 7.714484 5.449757 7.002992 8.261626 3.394137 4.529340 4.042253 6.146992 2.555024 3.918166 5.796831 1.107416 4.821982 4.711643 2.190820 7.118720 5.401878 7.894070 8.430398 6.421756 7.361245 9.336040 7.852316 8.952820 6.666589 0.000000 4.003732 2.153525 6.381338 6.186678 6.904540 4.749477 2.119931 6.555691 5.510329 4.600308 6.172813 4.096463 5.255293 6.654346 2.732429 4.120126 2.759084 5.069716 3.306156 4.529866 5.098275 1.097854 4.939778 5.693215 2.188237 5.422174 3.670189 6.498778 6.864957 4.733206 5.605671 7.747703 6.333776 7.242055 6.112124 1.766288 0.000000 4.461042 2.497511 6.641457 6.516859 7.222213 4.977534 2.843712 6.423913 5.878780 5.231154 6.058614 4.412005 5.409352 6.194501 3.284870 4.530003 3.211090 5.364719 3.835938 4.949117 5.419600 2.189833 5.324791 6.053904 1.101711 6.292673 4.702128 6.139177 7.028270 4.516308 6.017858 7.197157 5.482751 6.945428 6.408369 3.107318 2.530155 0.000000 3.122460 3.972385 7.731010 6.343396 6.262064 6.494534 2.799050 8.184778 4.588205 6.813384 7.618080 5.678451 7.143174 7.897816 3.822984 4.861967 4.351850 6.366405 3.159749 4.336909 6.042583 2.198672 5.160041 5.078785 1.103806 7.820343 6.172548 7.583945 8.561344 6.287703 7.713241 8.883457 7.181488 8.734472 6.894690 2.567525 3.109914 1.794363 0.000000 4.195645 3.588849 8.129539 7.556819 7.693129 6.323919 3.476617 7.587527 5.902375 6.253696 7.534038 5.805608 6.380152 7.618407 4.396550 5.714495 4.485319 6.808415 4.253184 5.584117 6.782396 2.175371 6.304352 6.453156 1.105023 7.252977 5.506513 7.749618 8.430052 5.494373 6.733614 8.662107 6.972412 8.036714 7.765919 2.502727 2.529667 1.786012 1.787624 0.000000 2.479707 7.744231 9.477556 5.197754 2.620835 9.652551 4.837695 12.154036 1.021707 10.212903 10.801223 8.355989 11.153660 11.684141 5.859132 5.785719 7.229382 8.215788 3.502028 3.322091 7.090331 5.441047 4.684820 2.145302 5.962950 10.907809 9.488819 10.533827 11.481671 10.625425 11.752283 12.606437 11.212442 12.953164 7.306354 4.919011 6.386039 6.724619 5.296344 6.598817 0.000000 C16H16F2N4O2S 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 0 350.25860639999974 AuxInfo=1/0/N:25,22,13,14,10,11,21,16,18,20,17,15,12,23,24,19,3,2,8,9,6,7,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:41SFFO1O1NNNNCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s6;s6;s8s10;s8s11;s7;s15;s2s12s15;s3s12;s1s7;s19;s16s18;s7;s4s16s20;s5s9s20;s22;s10;s10;s11;s11;s13;s13;s14;s14;s8;s21;s22;s22;s25;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4248016 0.1155865 0.0935857 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14482 LenP2D= 45083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.88D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1584.42420155051 -1582.20459237890 2.219609171605 -1584.02522304343 -1.820630664532 -1584.89930475861 -0.874081715179 -1584.81055484232 0.088749916289 -1584.91721181497 -0.106656972649 -1584.95993594834 -0.042724133367 -1584.96019011739 -0.000254169051 -1584.96057014955 -0.000380032158 -1584.96061189921 -0.000041749659 -1584.96062088265 -0.000008983447 -1584.96067519949 -0.000054316835 -1584.96068074916 -0.000005549668 -1584.96067913455 0.000001614609 -1584.96068097845 -0.000001843905 -1584.96068102959 -0.000000051133 -1584.96068103416 -0.000000004577 -1584.96068103475 -0.000000000589 -1584.96068103475 0.000000000003 -1584.96068103476 -0.000000000010 -1584.96068103476 0.000000000002 -1584.96068103 21 1.578394727626e+03 -8.509037743424e+03 2.952197131522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 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= 730000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.02D+03 1.39D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.89D+02 2.47D+00. 123 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.21D+00 1.38D-01. 123 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.88D-03 6.55D-03. 101 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.12D-07 5.36D-05. 22 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 7.07D-11 6.15D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 9.12D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.833 -9.095 253.782 -3.466 7.096 120.042 689.284 -62.056 650.313 -21.140 32.868 194.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7883.900S Sun Jul 9 20:18:00 2017 -88.16473 -24.30483 -24.28672 -18.73961 -18.73097 -14.09637 -14.05294 -14.03939 -13.99470 -10.01338 -10.01238 -10.01121 -10.00293 -9.99548 -9.98749 -9.98296 -9.97238 -9.94318 -9.94037 -9.93686 -9.93458 -9.93451 -9.93079 -9.92613 -9.91356 -7.76386 -5.78754 -5.78298 -5.77218 -1.13209 -1.11538 -0.95496 -0.93967 -0.92605 -0.89255 -0.86742 -0.83527 -0.80598 -0.76181 -0.73795 -0.71677 -0.71117 -0.70232 -0.69125 -0.65092 -0.61733 -0.61354 -0.60288 -0.59247 -0.56717 -0.55483 -0.52836 -0.51413 -0.50969 -0.49724 -0.49236 -0.46762 -0.46257 -0.45147 -0.44734 -0.44081 -0.43730 -0.42883 -0.42513 -0.42283 -0.41695 -0.41026 -0.39864 -0.39392 -0.39017 -0.38339 -0.38093 -0.37323 -0.36301 -0.36030 -0.35843 -0.35380 -0.34949 -0.33764 -0.33588 -0.33270 -0.32999 -0.32526 -0.32171 -0.31849 -0.31137 -0.29260 -0.26886 -0.24713 -0.21624 -0.20736 -0.20584 -0.19317 -0.18949 -0.17966 -0.08786 -0.08517 -0.07552 -0.04303 -0.02142 -0.01490 -0.00445 0.03972 0.05130 0.05597 0.06210 0.07566 0.07846 0.07891 0.09131 0.10176 0.10277 0.10932 0.11204 0.12022 0.12188 0.12911 0.13529 0.13714 0.14342 0.15000 0.15307 0.15474 0.15952 0.16540 0.17489 0.17635 0.17875 0.18740 0.19128 0.19265 0.19593 0.20751 0.21011 0.21543 0.21938 0.22266 0.23399 0.23625 0.24881 0.24958 0.26100 0.26903 0.27244 0.27630 0.28551 0.28911 0.29421 0.30300 0.30851 0.31289 0.31742 0.32516 0.32546 0.33398 0.33805 0.34319 0.34469 0.35568 0.35957 0.36274 0.36542 0.37473 0.38137 0.38472 0.38747 0.39725 0.40869 0.41312 0.41538 0.42584 0.44030 0.44604 0.44635 0.45522 0.45876 0.46724 0.47539 0.49045 0.49734 0.50881 0.50972 0.52202 0.52419 0.53824 0.54196 0.55147 0.55894 0.56643 0.57279 0.57603 0.57782 0.59055 0.62564 0.63159 0.63956 0.67635 0.67848 0.69677 0.71155 0.71507 0.77038 0.77648 0.78722 0.78943 0.80102 0.81740 0.81811 0.83120 0.83761 0.84365 0.85912 0.87607 0.89091 0.90321 0.90920 0.91737 0.92430 0.93004 0.94198 0.96685 0.97199 0.98344 0.99549 0.99630 1.01450 1.02498 1.03436 1.04685 1.04905 1.05743 1.06267 1.06843 1.07874 1.08706 1.11000 1.11139 1.11543 1.12185 1.13606 1.14828 1.15488 1.17943 1.18288 1.19677 1.20149 1.21559 1.24113 1.25965 1.28362 1.30233 1.38098 1.38449 1.43334 1.47811 1.51950 1.56674 1.71239 1.73204 1.91173 1.98814 5.05670 5.10301 5.16773 7.38739 22.24087 22.43111 22.48725 22.49961 22.53109 22.54743 22.55362 22.57275 22.59880 22.60448 22.64105 22.64755 22.67336 22.69938 22.73979 22.76694 31.42789 31.47620 31.50227 31.55480 41.56657 41.57970 52.96360 52.99944 191.64069 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 S F F O O N N N 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 0.428339 -0.209639 -0.192134 -0.218686 -0.214629 -0.193269 -0.169871 -0.298035 -0.728060 -0.355086 -0.337438 0.153135 -0.407548 -0.410165 0.165719 0.262130 0.076726 0.245381 -0.406972 0.279967 -0.639237 -0.374466 0.102186 0.217624 -0.659447 0.236451 0.223569 0.229173 0.231721 0.204191 0.213739 0.222311 0.190311 0.274520 0.310565 0.222792 0.261518 0.251713 0.234359 0.225479 0.351061 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 S F F O O N N N N C C C C C C C C C C C C C C C C 0.428339 -0.209639 -0.192134 -0.218686 -0.214629 -0.193269 -0.169871 -0.023516 -0.376999 0.104934 0.123456 0.153135 0.010382 0.002457 0.165719 0.262130 0.076726 0.245381 -0.406972 0.279967 -0.328672 0.109844 0.102186 0.217624 0.052104 0.00000 2.23377376e+00 -3.78387304e+00 3.41734344e-02 3.85832633e+02 -9.09487875e+00 2.53781580e+02 -3.46600553e+00 7.09589593e+00 1.20042092e+02 -5.7318 -0.0012 0.0003 0.0008 2.3471 7.3760 17.7673 29.0269 45.4344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5229 28.9722 45.3778 51.5383 73.2022 85.5690 108.5448 120.7890 153.9780 170.0964 184.3568 191.2346 202.8078 215.0009 227.6086 244.9278 255.8280 264.0353 293.1171 299.2386 319.3027 343.0132 373.9266 380.3059 390.1963 398.1963 406.4608 411.6771 440.4770 447.0938 471.4735 476.9449 507.5716 516.7150 523.8374 528.4465 576.1848 590.0017 618.7380 640.4567 659.9534 660.6906 686.7644 718.9672 749.3129 753.6912 785.5457 797.0723 819.4029 840.5207 853.4918 873.2287 913.5958 921.7266 948.5146 955.9709 965.3449 1019.2063 1047.7146 1050.2317 1058.7080 1084.1469 1089.2606 1103.0179 1129.8186 1143.4773 1163.3333 1168.8594 1199.1945 1213.0775 1217.1056 1241.2371 1245.6034 1261.4826 1269.9168 1290.4022 1321.3281 1322.8344 1333.7391 1340.7017 1351.4261 1365.2925 1374.7235 1383.2438 1392.0955 1401.4738 1445.1242 1452.5116 1455.4678 1459.3013 1462.9270 1469.0957 1469.8178 1480.0112 1495.3680 1504.0665 1534.4055 1548.6115 1584.2369 1624.2395 1642.2891 2872.2426 2887.1375 2963.3275 2982.2259 2994.6412 2997.5228 3041.9326 3045.7430 3088.5072 3106.9000 3109.1784 3114.1990 3126.7049 3162.0331 3476.1888 3580.3564 4.6712 4.2180 6.8436 6.2937 9.9245 4.2055 3.0763 7.3357 9.7153 11.3131 4.5788 9.4019 1.0634 4.6404 6.0499 4.6445 4.0617 6.5494 3.9487 4.4415 6.5590 6.3306 3.0009 1.8377 4.2204 3.5891 3.2595 2.6426 5.8540 2.8883 4.5720 5.0510 5.2233 5.2570 11.5075 2.2192 6.0495 7.3119 9.5822 4.2443 2.2503 2.7965 11.5651 8.1240 5.1295 5.2227 1.6860 8.0694 2.3840 1.5315 4.5659 3.4397 2.6738 1.4156 3.6128 6.8471 3.1642 3.2439 2.1707 2.1193 2.4714 2.2634 2.0031 2.2636 1.9876 2.6307 5.3454 3.5208 1.1725 1.6995 3.6642 1.8945 1.8333 1.4375 1.5718 1.6709 1.9555 1.2658 1.5295 1.2826 1.7411 2.5705 3.2480 1.5259 1.2119 4.4737 1.3547 1.1962 1.3541 1.1645 1.9681 1.1110 1.0977 1.0625 6.3193 1.1446 7.5732 9.2367 10.0000 9.2534 9.8951 1.0703 1.0695 1.0699 1.0670 1.0646 1.0438 1.0897 1.0918 1.0992 1.0961 1.0967 1.0927 1.0953 1.0919 1.0757 1.0801 0.0008 0.0021 0.0083 0.0098 0.0313 0.0181 0.0214 0.0631 0.1357 0.1929 0.0917 0.2026 0.0258 0.1264 0.1847 0.1642 0.1566 0.2690 0.1999 0.2343 0.3940 0.4389 0.2472 0.1566 0.3786 0.3353 0.3173 0.2639 0.6692 0.3402 0.5988 0.6770 0.7929 0.8270 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