Gaussian 09 GINC-KIMIK2025 CBGUSER 000232146 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.21100639999975 0 1 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8401.inp" -scrdir="/scratch/" chk=000232146.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232146 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 19 19 16 16 14 14 14 14 14 12 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 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 23 26 9 9 10 14 27 13 15 28 10 13 12 13 11 11 12 16 17 18 19 20 29 30 31 21 32 22 33 24 34 25 35 23 36 23 37 26 38 26 39 1.3339 1.334 1.2201 1.2381 1.3708 1.4426 1.0494 1.3794 1.4372 1.0301 1.3814 1.3697 1.3418 1.4068 1.4306 1.4489 1.4431 1.4842 1.41 1.4056 1.4121 1.4057 1.1061 1.1025 1.1061 1.3939 1.0912 1.396 1.0938 1.3934 1.0901 1.3958 1.096 1.3995 1.0904 1.3976 1.0906 1.3996 1.0904 1.3973 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 13 13 15 10 12 3 3 4 5 5 7 9 9 10 8 8 11 6 6 7 5 5 17 6 6 19 12 12 12 29 29 30 14 14 21 14 14 22 15 15 24 15 15 25 17 17 23 18 18 23 1 1 21 19 19 26 20 20 26 2 2 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 27 27 15 28 28 13 13 4 11 11 7 11 11 10 12 12 11 16 16 7 8 8 17 18 18 19 20 20 29 30 31 30 31 31 21 32 32 22 33 33 24 34 34 25 35 35 23 36 36 23 37 37 21 22 22 26 38 38 26 39 39 24 25 25 125.7201 118.0501 116.1223 126.9304 116.2211 116.716 118.0136 118.3288 121.9217 119.9611 118.117 117.3964 121.781 120.8224 122.2269 120.7914 116.9808 121.6819 115.9049 122.4132 121.8065 114.0223 124.1706 116.7746 122.1736 121.0024 116.3712 122.8147 120.7857 111.5292 112.7482 111.5489 107.814 105.0375 107.7693 119.7284 120.5932 119.678 119.5975 120.5854 119.8158 119.8467 120.7441 119.4084 119.6526 120.9403 119.4066 118.2247 120.5867 121.1884 118.4037 120.3586 121.2371 118.4215 118.5367 123.0417 118.2656 120.5816 121.1524 118.5426 120.2369 121.2201 118.4466 118.648 122.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 27 27 10 10 27 27 15 15 28 28 13 13 28 28 13 13 10 10 13 13 12 12 3 3 4 4 5 5 7 7 9 9 10 10 8 8 8 11 11 11 5 5 18 18 5 5 17 17 6 6 20 20 6 6 19 19 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 10 10 13 13 12 12 13 13 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 7 11 7 11 17 18 17 18 7 8 7 8 19 20 19 20 5 11 6 8 11 16 6 7 10 12 10 12 9 12 9 12 8 16 8 16 29 30 31 29 30 31 21 32 21 32 22 33 22 33 24 34 24 34 25 35 25 35 23 36 23 36 23 37 23 37 26 38 26 38 26 39 26 39 1 22 1 22 1 21 1 21 2 25 2 25 2 24 2 24 1.8563 -177.98 177.9275 -1.9088 139.2928 -43.2399 -36.8455 140.6218 2.3156 -177.4359 177.9675 -1.784 152.9527 -28.9732 -22.6804 155.3937 -179.9094 -0.0714 179.9489 -0.3254 0.0254 -179.9839 -179.9023 0.353 -179.112 1.248 1.0367 -178.6034 0.5862 -179.7608 -179.2446 0.4085 179.2735 -0.7166 -0.3849 179.625 121.5306 0.0623 -121.3622 -58.4788 -179.9471 58.6284 177.5843 -2.6394 0.0854 179.8616 -177.7487 2.668 -0.3868 -179.9701 178.2123 -2.1138 0.0963 179.7703 -178.3704 1.8763 -0.3789 179.8678 0.2341 -179.9264 -179.5442 0.2952 0.3535 -179.9232 179.9401 -0.3367 0.2054 -179.9828 -179.473 0.3388 0.3467 -179.8826 -179.8962 -0.1255 179.7186 -0.267 -0.1199 179.8946 179.9848 -0.0296 0.2641 -179.7503 179.7774 -0.2371 -0.0333 179.9522 179.9442 -0.0412 0.1759 -179.8096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 13865 LenP2D= 43452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.67D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00557 0.00979 0.01327 0.01415 0.01458 0.01558 0.01571 0.01721 0.01737 0.01758 0.01909 0.01932 0.01955 0.01984 0.02000 0.02048 0.02056 0.02069 0.02079 0.02106 0.02107 0.02110 0.02111 0.02121 0.02124 0.02131 0.02134 0.02139 0.02143 0.03372 0.03711 0.05149 0.07383 0.07589 0.09473 0.14464 0.15874 0.15997 0.15999 0.16000 0.16000 0.16001 0.16005 0.16011 0.16018 0.16031 0.16053 0.16185 0.20924 0.21977 0.22001 0.22845 0.23131 0.23205 0.23734 0.24046 0.24572 0.24712 0.24904 0.24998 0.25000 0.25008 0.25089 0.25195 0.25525 0.26483 0.32123 0.32910 0.33022 0.33426 0.33900 0.34042 0.34362 0.34674 0.34692 0.34753 0.34768 0.34786 0.34808 0.34901 0.37041 0.39484 0.39749 0.40080 0.40804 0.41182 0.41628 0.41966 0.42312 0.42765 0.43994 0.44404 0.44756 0.45176 0.45250 0.45953 0.46025 0.46486 0.47090 0.47968 0.48101 0.49342 0.50218 0.52415 0.55717 0.58571 0.60051 0.78374 0.89923 1.02727 RFO step: Lambda=-8.84674953D-07. 1 2 3 0.00227162 0.00000295 0.00000000 0.00000114 0.00000015 0.00000015 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 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 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 2.66126 2.66142 2.44314 2.50845 2.58610 2.68590 1.97723 2.60594 2.68075 1.93671 2.58891 2.56134 2.55970 2.62045 2.72728 2.77090 2.73136 2.85312 2.68978 2.68479 2.68956 2.68483 2.08473 2.07933 2.08503 2.66070 2.07055 2.66489 2.05915 2.66031 2.07212 2.66444 2.05983 2.65671 2.06621 2.65490 2.06727 2.65720 2.06626 2.65463 2.06727 2.27821 1.94026 2.06471 2.30172 1.94203 2.03933 2.04801 2.05835 2.09541 2.10917 2.07861 2.07918 2.10361 2.10039 2.12082 2.11091 2.05139 2.10004 1.99838 2.18476 2.12084 1.95549 2.20684 2.02772 2.16887 2.08513 2.03908 2.15605 2.08777 1.94717 1.88120 1.94899 1.92339 1.84124 1.92234 2.10779 2.08874 2.08666 2.09517 2.08976 2.09820 2.10639 2.09412 2.08268 2.09227 2.08556 2.10533 2.06461 2.11987 2.09870 2.07684 2.11188 2.09440 2.07226 2.07417 2.13675 2.06516 2.11958 2.09844 2.07903 2.10954 2.09459 2.07153 2.07593 2.13572 -0.08910 3.05823 3.04872 -0.08713 2.80976 -0.39037 -0.32784 2.75520 -0.06921 3.07818 3.08840 -0.04740 2.98099 -0.18639 -0.17733 2.93848 3.13877 -0.00855 3.11158 -0.03669 -0.00501 3.13276 -3.10355 0.04419 -3.06942 0.05941 0.07382 -3.08054 0.02411 -3.10514 -3.11168 0.04226 3.11897 -0.01837 -0.03490 3.11095 2.10600 -0.00783 -2.12147 -1.03963 3.12972 1.01608 3.09593 -0.04901 0.00991 -3.13503 -3.09285 0.03897 -0.01160 3.12022 3.12163 -0.02372 0.00476 -3.14058 -3.12120 0.01325 -0.00608 3.12837 0.00012 3.13902 -3.13812 0.00077 0.00330 3.13318 -3.12848 0.00141 0.00131 3.13986 -3.13656 0.00199 0.00133 3.13446 -3.13304 0.00010 3.13823 -0.00881 -0.00070 3.13545 -3.13992 0.00712 0.01326 -3.12288 3.13854 -0.00628 -0.00005 3.13831 -3.13985 0.00498 0.01013 -3.12822 0.00002 0.00002 -0.00019 -0.00022 -0.00014 0.00005 0.00012 -0.00013 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00003 -0.00036 0.00016 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00006 0.00000 0.00004 0.00001 0.00006 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00013 0.00005 0.00008 -0.00004 -0.00002 0.00000 -0.00012 0.00011 -0.00003 -0.00001 0.00005 0.00022 -0.00015 -0.00007 0.00003 0.00005 -0.00009 -0.00009 0.00005 0.00004 -0.00004 0.00000 0.00004 0.00005 -0.00011 0.00006 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00003 0.00000 -0.00007 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00010 -0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00002 0.00008 -0.00004 -0.00001 -0.00002 -0.00007 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00006 0.00005 0.00002 0.00007 0.00002 -0.00005 -0.00001 0.00000 -0.00004 -0.00004 -0.00006 0.00004 -0.00008 0.00010 0.00014 -0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00026 0.00013 0.00013 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00006 0.00000 -0.00015 0.00011 0.00004 0.00005 0.00007 -0.00013 0.00005 0.00001 -0.00006 -0.00002 0.00006 -0.00005 0.00013 -0.00017 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00003 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0.00014 0.00012 0.00059 0.00010 -0.00008 -0.00063 -0.00057 -0.00012 0.00032 0.00041 -0.00030 -0.00021 -0.00024 -0.00032 -0.00021 -0.00030 0.00019 0.00081 0.00028 0.00089 -0.00044 -0.00040 -0.00042 -0.00102 -0.00098 -0.00100 0.00022 0.00022 0.00006 0.00006 -0.00005 -0.00015 0.00011 0.00001 -0.00046 -0.00066 0.00007 -0.00013 0.00045 0.00037 -0.00011 -0.00020 -0.00016 -0.00004 -0.00016 -0.00005 -0.00017 -0.00020 -0.00007 -0.00009 -0.00004 -0.00009 0.00015 0.00011 0.00013 -0.00013 0.00021 -0.00004 0.00012 0.00009 0.00000 -0.00002 0.00005 0.00007 0.00008 0.00010 0.00007 0.00006 0.00012 0.00010 -0.00012 -0.00010 0.00014 0.00015 0.00003 0.00003 -0.00013 -0.00022 -0.00018 0.00004 0.00016 -0.00013 -0.00003 -0.00001 -0.00005 0.00000 0.00006 0.00002 -0.00056 0.00012 -0.00007 -0.00010 -0.00004 -0.00003 -0.00003 -0.00004 0.00003 -0.00004 0.00007 0.00005 0.00001 0.00005 0.00001 0.00007 0.00000 0.00002 0.00005 -0.00003 -0.00005 0.00001 -0.00005 -0.00003 -0.00004 0.00002 -0.00004 0.00018 -0.00018 0.00000 -0.00030 0.00011 0.00021 -0.00017 -0.00003 0.00000 -0.00010 0.00010 0.00012 -0.00029 0.00016 0.00016 -0.00006 -0.00010 0.00002 0.00003 -0.00006 -0.00014 0.00004 0.00009 -0.00015 0.00005 0.00011 0.00009 -0.00024 0.00014 0.00002 0.00009 0.00008 -0.00009 -0.00005 -0.00006 -0.00002 -0.00002 0.00005 -0.00005 -0.00005 0.00010 -0.00007 -0.00002 0.00009 -0.00003 -0.00009 0.00012 -0.00010 0.00003 0.00007 -0.00008 0.00002 0.00006 -0.00008 -0.00007 0.00015 -0.00009 0.00004 0.00006 -0.00012 0.00007 0.00005 -0.00008 -0.00010 0.00018 -0.00030 0.00014 -0.00113 -0.00069 0.00039 0.00052 0.00127 0.00139 0.00046 0.00293 -0.00137 0.00111 -0.00190 -0.00214 0.00001 -0.00023 0.00093 0.00049 0.00200 -0.00086 -0.00029 -0.00084 -0.00186 0.00076 -0.00024 -0.00038 -0.00046 -0.00060 -0.00068 -0.00055 -0.00024 -0.00010 0.00014 0.00075 0.00000 0.00061 -0.00033 -0.00029 -0.00032 -0.00090 -0.00087 -0.00090 0.00012 0.00009 0.00000 -0.00002 -0.00003 -0.00009 0.00009 0.00002 -0.00020 -0.00026 0.00003 -0.00002 0.00020 0.00001 -0.00005 -0.00024 -0.00008 -0.00002 -0.00005 0.00000 -0.00011 -0.00016 -0.00004 -0.00009 -0.00002 -0.00005 0.00003 0.00000 0.00005 -0.00009 0.00025 0.00011 0.00007 0.00006 0.00001 0.00001 0.00003 0.00003 0.00008 0.00008 0.00001 0.00003 0.00004 0.00006 -0.00003 -0.00004 0.00012 0.00010 2.66129 2.66146 2.44301 2.50824 2.58591 2.68594 1.97739 2.60581 2.68073 1.93669 2.58886 2.56134 2.55976 2.62047 2.72672 2.77103 2.73129 2.85302 2.68974 2.68476 2.68953 2.68479 2.08476 2.07929 2.08510 2.66075 2.07056 2.66494 2.05916 2.66038 2.07212 2.66446 2.05988 2.65668 2.06616 2.65491 2.06722 2.65717 2.06622 2.65466 2.06722 2.27839 1.94008 2.06471 2.30142 1.94214 2.03955 2.04784 2.05832 2.09541 2.10907 2.07871 2.07930 2.10332 2.10055 2.12098 2.11085 2.05129 2.10006 1.99841 2.18470 2.12069 1.95553 2.20693 2.02758 2.16892 2.08524 2.03918 2.15581 2.08791 1.94718 1.88129 1.94907 1.92330 1.84119 1.92228 2.10776 2.08871 2.08670 2.09512 2.08972 2.09830 2.10632 2.09410 2.08276 2.09224 2.08547 2.10545 2.06451 2.11991 2.09876 2.07676 2.11190 2.09447 2.07218 2.07410 2.13689 2.06507 2.11961 2.09850 2.07891 2.10961 2.09464 2.07145 2.07583 2.13590 -0.08940 3.05837 3.04760 -0.08782 2.81016 -0.38986 -0.32657 2.75660 -0.06875 3.08111 3.08702 -0.04630 2.97909 -0.18853 -0.17732 2.93825 3.13971 -0.00806 3.11357 -0.03755 -0.00530 3.13192 -3.10541 0.04495 -3.06967 0.05902 0.07336 -3.08114 0.02342 -3.10569 -3.11191 0.04216 3.11911 -0.01762 -0.03489 3.11157 2.10567 -0.00812 -2.12179 -1.04054 3.12886 1.01518 3.09605 -0.04892 0.00991 -3.13506 -3.09288 0.03888 -0.01151 3.12024 3.12142 -0.02397 0.00479 -3.14060 -3.12100 0.01325 -0.00613 3.12812 0.00005 3.13899 -3.13817 0.00077 0.00319 3.13302 -3.12851 0.00132 0.00128 3.13980 -3.13653 0.00199 0.00138 3.13437 -3.13279 0.00020 3.13830 -0.00874 -0.00068 3.13546 -3.13989 0.00715 0.01334 -3.12280 3.13855 -0.00625 0.00000 3.13837 -3.13987 0.00494 0.01025 -3.12812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000054 0.009741 0.002272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055587e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 23 26 9 9 10 14 27 13 15 28 10 13 12 13 11 11 12 16 17 18 19 20 29 30 31 21 32 22 33 24 34 25 35 23 36 23 37 26 38 26 39 1.4083 1.4084 1.2929 1.3274 1.3685 1.4213 1.0463 1.379 1.4186 1.0249 1.37 1.3554 1.3545 1.3867 1.4432 1.4663 1.4454 1.5098 1.4234 1.4207 1.4233 1.4208 1.1032 1.1003 1.1033 1.408 1.0957 1.4102 1.0897 1.4078 1.0965 1.41 1.09 1.4059 1.0934 1.4049 1.094 1.4061 1.0934 1.4048 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 14 13 13 15 10 12 3 3 4 5 5 7 9 9 10 8 8 11 6 6 7 5 5 17 6 6 19 12 12 12 29 29 30 14 14 21 14 14 22 15 15 24 15 15 25 17 17 23 18 18 23 1 1 21 19 19 26 20 20 26 2 2 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 27 27 15 28 28 13 13 4 11 11 7 11 11 10 12 12 11 16 16 7 8 8 17 18 18 19 20 20 29 30 31 30 31 31 21 32 32 22 33 33 24 34 34 25 35 35 23 36 36 23 37 37 21 22 22 26 38 38 26 39 39 24 25 25 130.5321 111.1685 118.2991 131.8789 111.2702 116.8452 117.3423 117.9348 120.0581 120.8465 119.0953 119.1281 120.5277 120.3434 121.5141 120.9462 117.5359 120.3235 114.4987 125.1773 121.515 112.0414 126.4426 116.18 124.2672 119.4691 116.8309 123.5325 119.6203 111.5644 107.7851 111.6689 110.2021 105.4953 110.1417 120.7674 119.6757 119.5566 120.0446 119.7347 120.2183 120.6872 119.984 119.3285 119.8784 119.4938 120.6265 118.2936 121.4598 120.2465 118.9942 121.0021 120.0004 118.7315 118.8412 122.4266 118.325 121.4429 120.2319 119.1196 120.8675 120.0111 118.69 118.9419 122.3679 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001 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 14 14 27 27 10 10 27 27 15 15 28 28 13 13 28 28 13 13 10 10 13 13 12 12 3 3 4 4 5 5 7 7 9 9 10 10 8 8 8 11 11 11 5 5 18 18 5 5 17 17 6 6 20 20 6 6 19 19 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 10 10 13 13 12 12 13 13 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 7 11 7 11 17 18 17 18 7 8 7 8 19 20 19 20 5 11 6 8 11 16 6 7 10 12 10 12 9 12 9 12 8 16 8 16 29 30 31 29 30 31 21 32 21 32 22 33 22 33 24 34 24 34 25 35 25 35 23 36 23 36 23 37 23 37 26 38 26 38 26 39 26 39 1 22 1 22 1 21 1 21 2 25 2 25 2 24 2 -5.1053 175.2235 174.6791 -4.9922 160.9875 -22.3668 -18.7841 157.8616 -3.9654 176.3666 176.952 -2.716 170.7982 -10.6794 -10.16 168.3624 179.8385 -0.4897 178.2802 -2.1023 -0.287 179.4939 -177.8202 2.5316 -175.8649 3.4037 4.2294 -176.502 1.3813 -177.9113 -178.2859 2.4215 178.7038 -1.0523 -1.9994 178.2445 120.6649 -0.4486 -121.5515 -59.5665 179.32 58.2172 177.3839 -2.8081 0.5678 -179.6242 -177.2071 2.2329 -0.6648 178.7753 178.8561 -1.3589 0.2729 -179.942 -178.8317 0.759 -0.3485 179.2422 0.0071 179.8524 -179.8011 0.0441 0.1889 179.518 -179.2485 0.0807 0.0749 179.9007 -179.7116 0.1142 0.0762 179.5915 -179.5097 0.0055 179.8073 -0.5045 -0.0399 179.6483 -179.9041 0.4081 0.7598 -178.928 179.8253 -0.3599 -0.0026 179.8121 -179.9001 0.2856 0.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.21100639999975 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0.17839 0.50181 0.24662 0.50805 0.24589 0.50179 0.24685 0.51497 0.22708 0.50977 0.19970 0.51682 0.23733 0.50478 0.18740 0.51102 0.22802 0.51059 0.22646 0.51119 0.22817 0.51023 0.22593 2.1567 1.9320 0.0395 2.8958 -175.2858 -140.3652 -145.8735 14.5343 -6.2322 -5.9864 -21.4443 13.4763 7.9680 14.5343 -6.2322 -5.9864 118.7343 48.3303 8.5881 -3.8042 27.0128 -3.0741 -1.9035 -13.2588 13.0690 -0.6997 -9152.1270 -5474.2556 -317.7177 591.4294 -136.7740 601.2716 13.3578 -9.4168 134.3918 -2059.8791 -1303.6052 -928.2212 -13.9820 -83.8772 96.4969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.21100639999975 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.909832 0.000000 9.753188 11.478978 0.000000 7.741957 10.747470 2.269950 0.000000 5.628387 8.355118 4.206610 2.570791 0.000000 8.255041 5.626120 6.291788 6.324027 4.745623 0.000000 6.600305 6.679196 4.840703 4.225194 2.361118 2.385960 0.000000 9.039103 7.886287 4.206212 4.817009 4.178873 2.293417 2.448045 0.000000 8.478615 10.451634 1.292853 1.327417 2.916417 5.550617 3.782055 3.746708 0.000000 6.653404 7.970366 3.716719 2.857939 1.368504 3.611449 1.369990 2.810515 2.538738 0.000000 8.028437 9.107502 2.380701 2.389146 2.461990 4.108417 2.461004 2.429156 1.443213 1.466299 0.000000 9.116477 9.012846 2.853169 3.711113 3.749490 3.545170 2.828819 1.354535 2.513431 2.489721 1.445375 0.000000 7.858772 6.667220 4.967772 4.957501 3.581296 1.379002 1.355402 1.386681 4.176981 2.328035 2.733993 2.348936 0.000000 4.210789 7.788887 5.606638 3.793102 1.421319 5.219695 2.963064 5.211688 4.318475 2.533982 3.834705 5.019708 4.315493 0.000000 7.730157 4.209699 7.510419 7.237620 5.277903 1.418593 3.037079 3.685014 6.641400 4.400537 5.214393 4.870934 2.554577 5.384706 0.000000 10.566849 10.293121 2.701647 4.383366 5.078339 4.695844 4.333867 2.410471 3.057422 3.921667 2.623554 1.509807 3.697659 6.418522 6.093933 0.000000 3.699671 8.725004 6.235794 4.121039 2.414799 6.577928 4.316610 6.488791 4.986538 3.723090 4.840856 6.150954 5.661257 1.423370 6.685513 7.463201 0.000000 3.707701 6.629132 6.607095 5.029049 2.512487 4.815383 2.965232 5.367594 5.343399 3.142877 4.573782 5.503477 4.232286 1.420732 4.671221 6.977749 2.456451 0.000000 8.765441 3.699676 8.708924 8.599118 6.684955 2.420879 4.421979 4.660006 7.927048 5.776202 6.485923 5.954449 3.759160 6.755928 1.423253 7.013801 8.048556 5.931692 0.000000 6.454124 3.709292 7.783410 7.090486 4.826079 2.501532 2.989251 4.469869 6.746557 4.287741 5.410186 5.436072 3.134690 4.596133 1.420751 6.817189 5.770467 3.741773 2.458255 0.000000 2.421398 8.659574 7.633213 5.503298 3.721611 7.424567 5.329610 7.648206 6.384046 4.963354 6.179141 7.438391 6.680578 2.461458 7.291902 8.797041 1.407981 2.842718 8.568746 6.192074 0.000000 2.421948 6.530995 7.939675 6.212778 3.781780 5.912105 4.301621 6.718778 6.666062 4.540000 5.969881 6.909737 5.515726 2.452215 5.494596 8.387342 2.827112 1.410198 6.610833 4.352350 2.463423 0.000000 1.408278 7.617925 8.358730 6.383232 4.220443 7.109666 5.291236 7.715795 7.080180 5.260080 6.623635 7.733268 6.588281 2.802518 6.749329 9.173508 2.415645 2.425512 7.905396 5.556297 1.405869 1.404915 0.000000 8.717276 2.421175 9.959671 9.655575 7.542384 3.724521 5.433502 6.006521 9.097966 6.803054 7.671630 7.266675 4.992834 7.376638 2.460200 8.385277 8.572723 6.384073 1.407777 2.844030 8.884457 6.786461 8.054457 0.000000 6.378830 2.423155 9.159101 8.336372 5.951211 3.772674 4.341615 5.857685 8.086981 5.589531 6.782984 6.845926 4.536791 5.459966 2.449970 8.220273 6.473990 4.414326 2.826630 1.409960 6.613688 4.604010 5.756751 2.462830 0.000000 7.596602 1.408365 10.130100 9.511013 7.200188 4.217963 5.369807 6.479582 9.138568 6.694569 7.768911 7.619113 5.274579 6.792919 2.801337 8.887207 7.854102 5.711086 2.416087 2.426745 7.985550 5.878843 7.066642 1.406127 1.404770 0.000000 6.140424 9.391329 3.647645 1.667699 1.046303 5.587972 3.245447 4.663955 2.397483 2.000421 2.509532 3.941947 4.327356 2.127185 6.238861 5.066915 2.594386 3.408047 7.644106 5.845119 3.988859 4.558612 4.759704 8.549182 6.981916 8.233079 0.000000 9.274276 6.116728 6.496994 6.861187 5.558534 1.024861 3.240264 2.295667 5.936490 4.321901 4.526745 3.649379 1.994335 6.157448 2.091845 4.519857 7.518737 5.806460 2.555864 3.386574 8.414447 6.920414 8.124635 3.957945 4.536146 4.734179 6.321285 0.000000 10.828344 10.978495 2.469556 4.355372 5.336189 5.410493 4.873319 3.161836 3.071097 4.310239 2.961718 2.172768 4.368992 6.688158 6.794346 1.103190 7.692510 7.276985 7.711711 7.493345 9.030304 8.677793 9.436753 9.080284 8.894356 9.576421 5.210064 5.258810 0.000000 11.193534 10.124950 3.795041 5.440464 5.868835 4.514982 4.724553 2.414692 4.120740 4.605431 3.484801 2.122528 3.801195 7.136496 5.930622 1.100334 8.269825 7.536494 6.659957 6.847470 9.560398 8.931264 9.822945 8.060144 8.215095 8.719911 5.987796 4.105760 1.807249 0.000000 10.930101 10.914026 2.463876 4.302181 5.357946 5.399451 4.885373 3.168327 3.042534 4.323523 2.955168 2.174189 4.370207 6.740596 6.762744 1.103350 7.643832 7.461198 7.726588 7.396048 9.016504 8.861170 9.527173 9.074771 8.793927 9.519424 5.200312 5.257926 1.756355 1.806715 0.000000 4.586158 9.663498 5.812538 3.589075 2.613575 7.124338 4.791315 6.722002 4.642058 3.939513 4.792765 6.184842 6.078306 2.184208 7.388339 7.367009 1.095687 3.448509 8.787100 6.568177 2.169083 3.922795 3.411433 9.401874 7.363786 8.745280 2.359660 8.008575 7.561197 8.259901 7.408974 0.000000 4.591253 6.040621 6.499459 5.252129 2.771198 3.907659 2.359069 4.659112 5.299601 2.912662 4.306138 4.993668 3.459248 2.177499 3.762410 6.474130 3.443627 1.089654 4.989978 3.005820 3.932282 2.173192 3.417317 5.524938 3.818849 5.008806 3.768937 4.880668 6.795928 6.911825 7.076721 4.348353 0.000000 9.754736 4.584241 8.777677 8.943789 7.252487 2.630730 4.912995 4.598100 8.134161 6.204912 6.697374 5.945189 3.992414 7.489589 2.188118 6.810510 8.829611 6.751263 1.096516 3.452668 9.447075 7.532296 8.842333 2.167116 3.923144 3.411043 8.155090 2.322227 7.494646 6.300780 7.562034 9.510362 5.762355 0.000000 5.737979 4.596750 7.067129 6.166875 3.832069 2.751025 2.301409 4.242325 5.952406 3.454793 4.704933 4.981619 2.874306 3.560212 2.175211 6.440170 4.713591 2.842880 3.443624 1.090014 5.210401 3.595367 4.714794 3.933963 2.177616 3.421171 4.848303 3.750521 7.086197 6.639587 6.944042 5.486447 2.263480 4.350459 0.000000 2.649556 9.543182 8.275815 6.061362 4.601117 8.472939 6.351949 8.625001 7.070954 5.894989 7.023179 8.335553 7.702374 3.460279 8.339837 9.644112 2.187420 3.935921 9.613762 7.210748 1.093389 3.447103 2.172687 9.891991 7.569748 8.941754 4.692663 9.459013 9.855718 10.454235 9.786602 2.519187 5.025480 10.505261 6.228575 0.000000 2.646787 5.851572 8.770817 7.168972 4.689175 6.029838 4.792464 7.138195 7.517377 5.263766 6.700273 7.495877 5.863603 3.450679 5.401533 8.982270 3.920792 2.185080 6.339931 4.233041 3.445993 1.093953 2.169664 6.329870 4.206131 5.350088 5.532854 7.016262 9.283805 9.428128 9.537872 5.016466 2.522081 7.295326 3.718263 4.336496 0.000000 9.659775 2.648784 10.890821 10.687072 8.612841 4.606774 6.468022 6.839049 10.080000 7.837453 8.643708 8.140808 5.930850 8.457271 3.459221 9.169330 9.655078 7.438084 2.187081 3.937258 9.937381 7.790888 9.062600 1.093416 3.446620 2.172787 9.615167 4.662646 9.858365 8.748331 9.878789 10.492505 6.564800 2.515353 5.027224 10.939180 7.264784 0.000000 5.585457 2.648888 9.577189 8.513546 6.035197 4.677505 4.803794 6.610530 8.430434 5.915178 7.221135 7.474086 5.249138 5.315076 3.448148 8.905132 6.136773 4.233397 3.920352 2.183442 6.068564 4.119989 5.128232 3.445750 1.093952 2.169649 7.045875 5.514371 9.558936 9.000999 9.422904 7.068834 3.883113 5.016844 2.526513 6.950227 3.664462 4.336506 0.000000 0.2009012 0.1456520 0.0853993 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= 274 274 274 274 274 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 13652 LenP2D= 42490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.44D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1277.40788529400 -1277.41161138959 -0.003726095592 -1277.76459323821 -0.352981848624 -1277.48881887322 0.275774364990 -1277.84281054100 -0.353991667781 -1277.87108849238 -0.028277951380 -1277.87405695023 -0.002968457848 -1277.87479785558 -0.000740905351 -1277.87486563095 -0.000067775364 -1277.87486922093 -0.000003589983 -1277.87488616911 -0.000016948178 -1277.87488551632 0.000000652786 -1277.87488676679 -0.000001250467 -1277.87488678855 -0.000000021763 -1277.87488705892 -0.000000270365 -1277.87488707030 -0.000000011386 -1277.87488707082 -0.000000000513 -1277.87488707085 -0.000000000034 -1277.87488707093 -0.000000000076 -1277.87488707 19 1.273156806219e+03 -7.432835308702e+03 2.659855233611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48527508e-01 7.60106181e-01 1.55214441e-02 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 9 9 8 8 7 7 7 7 7 6 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 0.039012080 -0.044746917 0.003275142 0.052585750 -0.027786754 -0.000477893 -0.073392324 0.066404780 -0.003941591 -0.020338060 -0.096285734 0.001348348 0.001339923 -0.016371031 0.000619047 0.003067630 -0.009207771 -0.000486927 -0.001423825 0.009358416 0.001199763 0.024636365 -0.000654110 0.000517138 0.068122362 0.014804331 0.002108134 0.002887914 0.001630192 -0.001642627 0.021818019 0.009762329 0.000456045 -0.001055447 -0.008322735 0.000048293 -0.022993042 0.001169987 0.000479594 -0.013375306 0.013894256 0.000743366 -0.014242566 0.015128557 -0.001363501 -0.014558169 0.018863856 -0.000566706 -0.005760490 0.003143131 -0.000406278 0.001467571 0.008005962 -0.007080057 -0.003661839 0.003078450 0.000540456 -0.010835415 -0.007109231 0.006882897 -0.000655454 -0.005304373 0.002493573 0.003196635 0.001803248 -0.002231245 -0.025484467 0.027674066 -0.000944496 0.004740201 0.002764098 -0.001481415 -0.000179391 -0.002930999 0.000658924 -0.032772948 0.017839989 -0.000247358 0.010628714 0.014987632 0.001191897 -0.006354978 -0.006269099 -0.000924128 0.000174054 -0.000259141 0.001839471 0.006995908 -0.004079257 0.000290387 0.000243266 -0.000264932 -0.001761970 -0.002410427 0.001370831 0.001031080 -0.001667393 -0.001719507 0.002016306 -0.001634085 0.003453545 -0.001356402 0.002082506 0.003830697 -0.003035185 0.001977908 -0.002733923 0.000508046 0.002310540 -0.002315884 -0.000397160 0.003083988 -0.001188607 -0.000251369 0.002424290 -0.001418349 0.000348401 0.096285734 0.018247148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.90621028193 -1277.90660825725 -0.000397975314 -1277.90659261702 0.000015640228 -1277.90661041952 -0.000017802500 -1277.90671067011 -0.000100250587 -1277.90669688040 0.000013789706 -1277.90671148142 -0.000014601019 -1277.90671178114 -0.000000299722 -1277.90671203401 -0.000000252870 -1277.90671205028 -0.000000016271 -1277.90671205061 -0.000000000329 -1277.90671205091 -0.000000000301 -1277.90671205089 0.000000000019 -1277.90671205 13 1.272100126981e+03 -7.340310803954e+03 2.614052060566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.283751 -24.282600 -18.798474 -18.798429 -14.214665 -14.072402 -14.060548 -14.028504 -14.025660 -10.039318 -10.032817 -10.003373 -10.002335 -9.998643 -9.988745 -9.982503 -9.977580 -9.941126 -9.937985 -9.936493 -9.934821 -9.934743 -9.933381 -9.930439 -9.930299 -9.905367 -1.112110 -1.110986 -1.104670 -0.965280 -0.948311 -0.917807 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1.314352 1.321965 1.324723 1.358667 1.368233 1.415579 1.452468 1.463278 1.494281 1.534357 1.600873 1.746400 1.926928 1.929317 22.240108 22.263889 22.349153 22.428063 22.484955 22.490578 22.542622 22.550444 22.554518 22.597203 22.600193 22.627480 22.655361 22.660125 22.663151 22.745623 22.749132 31.344033 31.455522 31.496099 31.525628 31.546053 41.460527 41.554123 52.981559 52.982771 37.167899 37.167894 29.116756 29.116805 22.047471 22.044251 22.043251 22.044420 22.044828 15.956461 15.956240 15.957552 15.957560 15.956221 15.953836 15.956831 15.956976 15.954840 15.954783 15.954683 15.954391 15.954686 15.954434 15.954275 15.954115 15.954696 3.671264 3.671284 2.456664 1.854742 2.675540 2.007346 1.906455 2.053328 1.630709 1.633283 1.944818 1.843317 1.637098 1.680883 1.798910 1.734102 1.867648 1.690921 1.932285 1.504457 1.755884 1.693275 1.724479 1.559226 1.509441 1.527351 1.781065 2.175890 2.290315 2.004023 1.567960 2.015442 1.687755 1.874507 1.487487 1.795428 1.368765 1.491057 1.204910 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135.434620 135.434626 1.272100126981D+03 PT7383.200S 2017-12-20T14:51:44.000+01:00 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 F F O O N N N N N C 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 -0.167597 -0.167726 -0.186345 -0.265459 -0.488763 -0.422867 -0.135512 -0.099727 0.071159 0.209237 -0.015883 0.200901 -0.042821 0.453826 0.458421 -0.767987 -0.400802 -0.277914 -0.411865 -0.258220 -0.371199 -0.400060 0.326389 -0.370059 -0.401989 0.323429 0.372039 0.337871 0.251569 0.246059 0.251358 0.257951 0.290533 0.245857 0.307815 0.260957 0.262944 0.260648 0.263833 0.00000 -14.07240 -14.06055 -14.02850 -14.02566 -10.03932 -10.03282 -10.00337 -10.00234 -9.99864 -9.98874 -9.98250 -9.97758 -9.94113 -9.93798 -9.93649 -9.93482 -9.93474 -9.93338 -9.93044 -9.93030 -9.90537 -1.11211 -1.11099 -1.10467 -0.96528 -0.94831 -0.91781 -0.88460 -0.84540 -0.80942 -0.80190 -0.78049 -0.71962 -0.71159 -0.71003 -0.70618 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0.36312 0.36944 0.37387 0.37657 0.38093 0.38381 0.38957 0.39292 0.40038 0.40364 0.40743 0.41158 0.41248 0.41626 0.43644 0.44725 0.45435 0.46559 0.47195 0.47421 0.47951 0.49742 0.50251 0.51981 0.52320 0.53335 0.54159 0.54846 0.55599 0.55882 0.57113 0.57791 0.59131 0.59989 0.60994 0.61386 0.62246 0.62991 0.64031 0.65163 0.65948 0.67771 0.68881 0.69446 0.71135 0.71568 0.72816 0.75645 0.76136 0.76769 0.80182 0.81271 0.82708 0.85734 0.86442 0.87369 0.87742 0.88272 0.88537 0.88864 0.89611 0.90080 0.90676 0.92286 0.93402 0.94615 0.95463 0.95720 0.96805 0.98452 0.98899 0.99801 1.01037 1.03080 1.05708 1.05971 1.08374 1.09558 1.10870 1.11827 1.13427 1.14463 1.16558 1.17977 1.20937 1.24486 1.25171 1.27485 1.31435 1.32197 1.32472 1.35867 1.36823 1.41558 1.45247 1.46328 1.49428 1.53436 1.60087 1.74640 1.92693 1.92932 22.24011 22.26389 22.34915 22.42806 22.48496 22.49058 22.54262 22.55044 22.55452 22.59720 22.60019 22.62748 22.65536 22.66013 22.66315 22.74562 22.74913 31.34403 31.45552 31.49610 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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 1.13099 0.86132 1.02607 0.91670 1.32019 1.19345 1.40239 0.45320 0.39172 0.50532 1.13099 0.86132 1.02605 0.91678 1.14000 1.37928 1.39677 0.36596 0.47837 0.50579 1.13275 0.85884 0.98917 0.93835 1.08394 1.14019 1.06800 0.30598 0.30611 0.38224 1.13271 0.85892 0.97906 0.94780 1.32737 0.87692 1.09881 0.45700 0.18594 0.42053 1.15911 0.83106 0.82175 0.77131 1.04991 0.95807 1.11952 0.21114 0.08693 0.44732 1.15910 0.83115 0.82393 0.74359 0.96798 1.00664 1.15670 0.08191 0.18476 0.45070 1.15959 0.83043 0.87398 0.72705 1.03289 1.00991 0.93709 0.14508 0.07372 0.33124 1.15973 0.83030 0.88512 0.74812 0.92727 1.10901 0.90354 -0.04255 0.28308 0.31518 1.15963 0.83052 0.88715 0.65871 0.98839 0.94206 0.98324 0.14902 0.04894 0.30896 1.17438 0.81403 0.77475 0.24735 0.89561 0.87211 0.78698 0.04477 0.00356 0.17637 1.17418 0.81405 0.74164 0.42028 0.77911 0.91539 0.92579 -0.01706 -0.02250 0.24465 1.17452 0.81389 0.77806 0.35849 0.89409 0.91780 0.70963 -0.04092 0.01785 0.18554 1.17437 0.81426 0.78192 0.25640 0.86866 0.88700 0.79459 0.05226 0.21462 0.18267 1.17436 0.81413 0.76229 0.33463 0.88551 0.84606 0.84721 -0.11006 -0.07909 0.09436 1.17436 0.81412 0.76263 0.32108 0.82716 0.92198 0.83080 -0.08782 -0.17284 0.15504 1.17419 0.81426 0.72866 0.71228 0.92556 0.87923 0.93435 0.16259 0.18961 0.22206 1.17436 0.81409 0.75029 0.56300 0.91541 0.89666 0.80770 0.20327 0.06103 0.21801 1.17436 0.81404 0.75519 0.53335 0.87811 0.94484 0.79908 0.04718 0.11693 0.21792 1.17435 0.81411 0.74852 0.55547 0.90617 0.91825 0.79945 0.07667 0.17788 0.24351 1.17434 0.81404 0.75406 0.54244 0.95095 0.89805 0.77739 0.07762 0.05928 0.22362 1.17435 0.81415 0.75143 0.54139 0.87999 0.93743 0.81386 0.07803 0.13898 0.21628 1.17434 0.81412 0.75025 0.55420 0.92205 0.89397 0.81547 0.19632 0.03910 0.22013 1.17453 0.81400 0.78115 0.32235 0.85752 0.75787 0.87053 -0.02957 0.00021 0.13059 1.17435 0.81416 0.75161 0.53965 0.93951 0.89733 0.79356 0.11430 0.09014 0.23072 1.17435 0.81411 0.75046 0.55761 0.90692 0.93089 0.79248 0.03839 0.17496 0.23854 1.17452 0.81400 0.78045 0.32152 0.71773 0.91655 0.85346 0.00466 -0.06893 0.16805 0.45967 0.18112 0.48742 0.17172 0.50233 0.24266 0.50817 0.24970 0.50229 0.24408 0.51307 0.23421 0.50941 0.19163 0.51413 0.24873 0.50683 0.18332 0.50887 0.22985 0.50893 0.23027 0.50905 0.22997 0.50869 0.22968 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 F F O O N N N N N C 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 -0.201355 -0.201293 -0.205578 -0.285055 -0.456130 -0.406466 -0.120995 -0.118790 0.043370 0.210087 0.024462 0.191060 -0.026736 0.430603 0.453482 -0.742789 -0.403828 -0.281006 -0.414371 -0.271800 -0.345881 -0.379955 0.320823 -0.345334 -0.378702 0.317979 0.359209 0.340865 0.255009 0.242128 0.253629 0.252718 0.298958 0.237140 0.309857 0.261277 0.260799 0.260984 0.261622 0.00000 7.15517970e-01 1.14798724e+00 -1.64986361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8187 2.9179 -0.4194 3.4637 -180.5126 -140.5927 -148.9353 13.6176 -3.7854 -5.8991 -23.8324 16.0875 7.7449 13.6176 -3.7854 -5.8991 96.7652 92.4209 2.0698 -9.7084 19.2719 -19.0896 -4.3338 -7.1772 8.3372 0.3996 -9779.5728 -6293.2931 -269.5081 238.4516 13.8229 393.9466 2.6725 60.9606 160.4612 -2127.8771 -1375.1831 -1058.6711 -17.4042 -74.2836 -14.7860 0 -1277.9067121 7.164E-9 8.12E-5 -17.7188181,11.9606617,5.7581564,10.124358,-2.8143243,-4.3858236 C01 [X(C17H13F2N5O2)] 0.715518 1.1479872 -0.1649864 @ 0.000013757 -0.000018615 -0.000007980 0.000021331 -0.000011297 -0.000002805 0.000174424 -0.000088532 0.000020301 0.000000409 0.000213484 -0.000071586 0.000124324 0.000163450 -0.000080999 -0.000091734 0.000002954 0.000051614 0.000041469 -0.000039767 -0.000046823 0.000009766 0.000020845 -0.000115585 0.000149536 0.000022014 0.000001606 0.000175949 -0.000094800 -0.000052591 -0.000526442 -0.000089059 0.000068559 -0.000030369 0.000006326 -0.000055512 0.000076057 0.000003199 0.000256498 0.000061677 -0.000098518 -0.000023555 0.000050667 -0.000043996 -0.000075287 0.000091774 -0.000081377 0.000037978 -0.000039257 0.000080557 -0.000009350 -0.000024511 0.000043881 0.000013887 -0.000055854 0.000029421 -0.000006731 -0.000040527 0.000018167 -0.000023343 0.000042877 -0.000116791 0.000010758 0.000095340 -0.000045246 -0.000031471 -0.000077488 0.000071558 0.000009948 0.000119437 -0.000017778 0.000004569 0.000038728 -0.000092599 0.000021509 -0.000088518 0.000074940 -0.000014369 -0.000109397 0.000005643 0.000114247 -0.000011526 -0.000010113 -0.000013239 -0.000014004 0.000014482 -0.000012892 -0.000037069 -0.000006017 0.000015060 -0.000038638 0.000010309 0.000029409 -0.000002704 0.000010306 -0.000003523 -0.000009264 0.000017603 0.000001143 -0.000011944 0.000001678 0.000002235 -0.000040355 0.000008318 0.000012546 0.000005978 0.000019825 -0.000013654 -0.000025186 0.000002433 -0.000000226 -0.000018367 -0.000008789 0.000000680 -0.000000347 0.000021899 -0.000011028 344.21100639999975 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000232146 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H13F2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.21100639999975 0 1 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9248.inp" -scrdir="/scratch/" chk=000232146-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 000232146 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 19 19 16 16 14 14 14 14 14 12 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 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000620 0.000096 0.134415 0.027575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.888753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.2519544453 286 676 286 92 92 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 39 39 39 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 0 344.21100639999975 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.909832 0.000000 9.753187 11.478978 0.000000 7.741957 10.747471 2.269949 0.000000 5.628387 8.355119 4.206609 2.570791 0.000000 8.255041 5.626120 6.291788 6.324027 4.745624 0.000000 6.600305 6.679197 4.840702 4.225194 2.361118 2.385960 0.000000 9.039102 7.886288 4.206211 4.817009 4.178873 2.293417 2.448044 0.000000 8.478614 10.451634 1.292853 1.327417 2.916416 5.550617 3.782055 3.746707 0.000000 6.653404 7.970366 3.716719 2.857939 1.368504 3.611450 1.369989 2.810515 2.538737 0.000000 8.028436 9.107503 2.380701 2.389146 2.461990 4.108417 2.461003 2.429156 1.443213 1.466299 0.000000 9.116476 9.012846 2.853169 3.711112 3.749490 3.545171 2.828819 1.354535 2.513430 2.489721 1.445374 0.000000 7.858771 6.667220 4.967772 4.957501 3.581296 1.379002 1.355402 1.386681 4.176981 2.328034 2.733992 2.348936 0.000000 4.210788 7.788887 5.606638 3.793103 1.421320 5.219696 2.963065 5.211688 4.318475 2.533982 3.834705 5.019708 4.315492 0.000000 7.730157 4.209699 7.510419 7.237621 5.277904 1.418593 3.037080 3.685014 6.641400 4.400537 5.214393 4.870934 2.554577 5.384706 0.000000 10.566848 10.293121 2.701646 4.383365 5.078338 4.695844 4.333866 2.410471 3.057421 3.921667 2.623554 1.509807 3.697659 6.418522 6.093934 0.000000 3.699670 8.725004 6.235794 4.121040 2.414799 6.577928 4.316610 6.488791 4.986537 3.723090 4.840856 6.150953 5.661256 1.423370 6.685513 7.463201 0.000000 3.707700 6.629133 6.607095 5.029049 2.512487 4.815383 2.965232 5.367594 5.343398 3.142876 4.573782 5.503476 4.232286 1.420731 4.671222 6.977748 2.456450 0.000000 8.765441 3.699676 8.708924 8.599119 6.684956 2.420879 4.421980 4.660006 7.927048 5.776202 6.485923 5.954449 3.759160 6.755928 1.423253 7.013802 8.048556 5.931692 0.000000 6.454124 3.709292 7.783410 7.090487 4.826079 2.501533 2.989252 4.469869 6.746557 4.287741 5.410186 5.436071 3.134689 4.596133 1.420750 6.817189 5.770467 3.741773 2.458255 0.000000 2.421397 8.659575 7.633213 5.503300 3.721612 7.424568 5.329610 7.648207 6.384046 4.963354 6.179142 7.438391 6.680577 2.461459 7.291902 8.797041 1.407981 2.842718 8.568746 6.192074 0.000000 2.421948 6.530996 7.939674 6.212778 3.781780 5.912105 4.301621 6.718778 6.666061 4.540000 5.969880 6.909736 5.515725 2.452214 5.494596 8.387342 2.827112 1.410198 6.610833 4.352350 2.463422 0.000000 1.408277 7.617925 8.358729 6.383232 4.220443 7.109667 5.291236 7.715796 7.080179 5.260080 6.623635 7.733268 6.588281 2.802517 6.749329 9.173508 2.415645 2.425513 7.905397 5.556298 1.405869 1.404915 0.000000 8.717276 2.421175 9.959671 9.655575 7.542385 3.724521 5.433502 6.006522 9.097966 6.803054 7.671630 7.266675 4.992835 7.376638 2.460200 8.385277 8.572723 6.384074 1.407777 2.844030 8.884458 6.786462 8.054458 0.000000 6.378830 2.423156 9.159100 8.336372 5.951212 3.772674 4.341615 5.857685 8.086980 5.589531 6.782984 6.845926 4.536790 5.459965 2.449970 8.220273 6.473989 4.414327 2.826629 1.409960 6.613688 4.604010 5.756752 2.462830 0.000000 7.596602 1.408366 10.130099 9.511013 7.200188 4.217963 5.369807 6.479582 9.138567 6.694568 7.768911 7.619113 5.274579 6.792919 2.801336 8.887207 7.854102 5.711087 2.416087 2.426745 7.985550 5.878843 7.066642 1.406127 1.404770 0.000000 6.140423 9.391329 3.647645 1.667700 1.046302 5.587972 3.245446 4.663955 2.397484 2.000421 2.509532 3.941947 4.327356 2.127185 6.238861 5.066915 2.594385 3.408046 7.644107 5.845118 3.988859 4.558611 4.759703 8.549182 6.981915 8.233078 0.000000 9.274275 6.116728 6.496994 6.861187 5.558534 1.024860 3.240264 2.295667 5.936489 4.321901 4.526745 3.649379 1.994335 6.157448 2.091846 4.519857 7.518737 5.806461 2.555864 3.386574 8.414448 6.920414 8.124635 3.957945 4.536145 4.734178 6.321285 0.000000 10.828344 10.978495 2.469556 4.355372 5.336190 5.410493 4.873319 3.161836 3.071097 4.310240 2.961718 2.172769 4.368992 6.688159 6.794346 1.103190 7.692511 7.276985 7.711712 7.493345 9.030304 8.677793 9.436753 9.080285 8.894356 9.576421 5.210065 5.258810 0.000000 11.193534 10.124950 3.795041 5.440464 5.868836 4.514982 4.724553 2.414692 4.120740 4.605431 3.484801 2.122529 3.801195 7.136497 5.930622 1.100335 8.269825 7.536495 6.659958 6.847470 9.560399 8.931264 9.822945 8.060144 8.215094 8.719911 5.987797 4.105760 1.807249 0.000000 10.930100 10.914026 2.463876 4.302180 5.357946 5.399451 4.885373 3.168327 3.042534 4.323523 2.955168 2.174189 4.370208 6.740596 6.762744 1.103349 7.643832 7.461198 7.726589 7.396048 9.016505 8.861170 9.527173 9.074771 8.793927 9.519423 5.200312 5.257926 1.756355 1.806715 0.000000 4.586157 9.663498 5.812538 3.589076 2.613574 7.124339 4.791315 6.722002 4.642058 3.939514 4.792766 6.184841 6.078306 2.184209 7.388339 7.367009 1.095687 3.448509 8.787101 6.568177 2.169083 3.922795 3.411433 9.401875 7.363787 8.745280 2.359660 8.008575 7.561197 8.259902 7.408974 0.000000 4.591253 6.040622 6.499458 5.252129 2.771199 3.907659 2.359070 4.659112 5.299601 2.912662 4.306138 4.993667 3.459247 2.177498 3.762410 6.474129 3.443626 1.089654 4.989979 3.005820 3.932282 2.173191 3.417317 5.524938 3.818848 5.008806 3.768937 4.880668 6.795928 6.911826 7.076721 4.348353 0.000000 9.754736 4.584242 8.777677 8.943789 7.252488 2.630730 4.912996 4.598101 8.134161 6.204912 6.697375 5.945189 3.992415 7.489589 2.188119 6.810510 8.829611 6.751264 1.096516 3.452669 9.447075 7.532296 8.842334 2.167116 3.923144 3.411043 8.155090 2.322227 7.494647 6.300780 7.562035 9.510362 5.762356 0.000000 5.737978 4.596751 7.067129 6.166875 3.832070 2.751026 2.301409 4.242325 5.952405 3.454793 4.704933 4.981619 2.874306 3.560212 2.175211 6.440170 4.713591 2.842881 3.443625 1.090014 5.210402 3.595368 4.714795 3.933964 2.177615 3.421171 4.848303 3.750521 7.086197 6.639588 6.944043 5.486447 2.263480 4.350459 0.000000 2.649556 9.543182 8.275815 6.061363 4.601116 8.472940 6.351949 8.625001 7.070953 5.894989 7.023179 8.335552 7.702374 3.460279 8.339837 9.644112 2.187420 3.935921 9.613762 7.210748 1.093389 3.447103 2.172687 9.891992 7.569749 8.941754 4.692662 9.459013 9.855718 10.454235 9.786602 2.519187 5.025480 10.505262 6.228575 0.000000 2.646787 5.851573 8.770816 7.168973 4.689175 6.029838 4.792464 7.138194 7.517376 5.263766 6.700272 7.495876 5.863602 3.450678 5.401533 8.982270 3.920792 2.185080 6.339930 4.233041 3.445993 1.093953 2.169665 6.329870 4.206131 5.350088 5.532853 7.016262 9.283805 9.428128 9.537872 5.016466 2.522080 7.295326 3.718263 4.336497 0.000000 9.659774 2.648784 10.890820 10.687071 8.612841 4.606773 6.468022 6.839049 10.080000 7.837453 8.643707 8.140808 5.930850 8.457270 3.459221 9.169330 9.655077 7.438084 2.187081 3.937258 9.937381 7.790888 9.062600 1.093415 3.446619 2.172786 9.615166 4.662645 9.858365 8.748331 9.878789 10.492505 6.564800 2.515353 5.027223 10.939180 7.264784 0.000000 5.585457 2.648889 9.577189 8.513547 6.035197 4.677505 4.803794 6.610530 8.430434 5.915178 7.221135 7.474086 5.249137 5.315076 3.448148 8.905132 6.136772 4.233398 3.920352 2.183442 6.068564 4.119989 5.128233 3.445751 1.093952 2.169649 7.045875 5.514371 9.558936 9.000999 9.422904 7.068834 3.883113 5.016845 2.526513 6.950227 3.664463 4.336506 0.000000 C17H13F2N5O2 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 0 344.21100639999975 AuxInfo=1/0/N:16,21,22,24,25,17,18,19,20,12,23,26,14,15,11,10,13,1,2,8,5,6,7,9,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.2,25.1,26.1/rA:39FFO1O1NNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s7;s9s10;s8s11;s6s7s8;s5;s6;s12;s14;s14;s15;s15;s17;s18;s1s21s22;s19;s20;s2s24s25;s5;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2009012 0.1456520 0.0853993 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= 16653 NPrTT= 87321 LenC2= 13652 LenP2D= 42490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.44D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1277.42647284135 -1277.58121903538 -0.154746194033 -1277.69889460325 -0.117675567868 -1275.22738190998 2.471512693272 -1277.53352375481 -2.306141844831 -1277.88323332662 -0.349709571810 -1277.89732721013 -0.014093883509 -1277.90573083679 -0.008403626658 -1277.90654026521 -0.000809428421 -1277.90663164088 -0.000091375672 -1277.90663619939 -0.000004558506 -1277.90667011683 -0.000033917448 -1277.90666852780 0.000001589037 -1277.90667068651 -0.000002158713 -1277.90667065736 0.000000029152 -1277.90667086261 -0.000000205253 -1277.90667090451 -0.000000041898 -1277.90667090643 -0.000000001919 -1277.90667090652 -0.000000000094 -1277.90667090654 -0.000000000019 -1277.90667091 20 1.272100294036e+03 -7.340311290616e+03 2.614052371228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033973. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.10D+03 3.86D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 6.89D+02 9.24D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.32D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.36D-03 4.74D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 8.86D-07 6.44D-05. 27 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.33D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.26D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 603 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.877 10.259 331.636 12.767 -18.289 100.643 964.792 23.063 708.026 43.721 -59.942 168.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4644S 2017-12-20T15:11:20.000+01:00 -24.28375 -24.28260 -18.79848 -18.79843 -14.21467 -14.07241 -14.06054 -14.02850 -14.02566 -10.03932 -10.03282 -10.00337 -10.00234 -9.99864 -9.98874 -9.98250 -9.97758 -9.94112 -9.93798 -9.93649 -9.93481 -9.93474 -9.93338 -9.93043 -9.93029 -9.90537 -1.11211 -1.11099 -1.10467 -0.96528 -0.94831 -0.91781 -0.88460 -0.84540 -0.80941 -0.80190 -0.78049 -0.71962 -0.71158 -0.71003 -0.70618 -0.68527 -0.65244 -0.61342 -0.60856 -0.59533 -0.58492 -0.57583 -0.55488 -0.53367 -0.52891 -0.50731 -0.50109 -0.49276 -0.48444 -0.47854 -0.47428 -0.46943 -0.44329 -0.43979 -0.43395 -0.42798 -0.42406 -0.41632 -0.40923 -0.40480 -0.40339 -0.40147 -0.39166 -0.38892 -0.38566 -0.37943 -0.37821 -0.35740 -0.35615 -0.35445 -0.34870 -0.32909 -0.32140 -0.31635 -0.30384 -0.29373 -0.27921 -0.26792 -0.26507 -0.26064 -0.25759 -0.25498 -0.24514 -0.22693 -0.21265 -0.21161 -0.13843 -0.08815 -0.07254 -0.06757 -0.06443 -0.03945 -0.02957 0.03020 0.03725 0.04424 0.05295 0.05900 0.07503 0.08101 0.08299 0.08839 0.09779 0.09958 0.11196 0.11570 0.11592 0.12693 0.13359 0.13564 0.13899 0.14265 0.14692 0.15306 0.16367 0.16996 0.17635 0.18287 0.18772 0.19893 0.20257 0.21253 0.21867 0.22047 0.23063 0.23121 0.23479 0.24731 0.25087 0.25851 0.26084 0.26636 0.27280 0.28073 0.28225 0.29227 0.29583 0.30482 0.30941 0.31336 0.31399 0.31774 0.32018 0.32490 0.33121 0.33503 0.33791 0.33948 0.35114 0.35291 0.35670 0.35930 0.36313 0.36944 0.37389 0.37656 0.38094 0.38384 0.38958 0.39294 0.40036 0.40365 0.40744 0.41158 0.41246 0.41626 0.43644 0.44724 0.45436 0.46559 0.47195 0.47421 0.47952 0.49741 0.50251 0.51981 0.52321 0.53336 0.54160 0.54846 0.55601 0.55883 0.57112 0.57790 0.59131 0.59989 0.60995 0.61384 0.62246 0.62989 0.64030 0.65161 0.65951 0.67772 0.68881 0.69446 0.71136 0.71568 0.72816 0.75646 0.76135 0.76769 0.80183 0.81272 0.82707 0.85733 0.86440 0.87367 0.87742 0.88271 0.88537 0.88864 0.89610 0.90079 0.90674 0.92284 0.93402 0.94616 0.95464 0.95719 0.96806 0.98455 0.98899 0.99802 1.01038 1.03079 1.05705 1.05971 1.08374 1.09558 1.10870 1.11826 1.13427 1.14461 1.16558 1.17977 1.20937 1.24487 1.25172 1.27485 1.31436 1.32197 1.32474 1.35866 1.36819 1.41556 1.45248 1.46329 1.49429 1.53434 1.60087 1.74641 1.92693 1.92932 22.24011 22.26389 22.34915 22.42806 22.48496 22.49058 22.54263 22.55045 22.55452 22.59720 22.60020 22.62748 22.65536 22.66013 22.66315 22.74563 22.74914 31.34403 31.45552 31.49610 31.52563 31.54606 41.46052 41.55412 52.98156 52.98277 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 F F O O N N N N N C 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 -0.201356 -0.201300 -0.205579 -0.285028 -0.456189 -0.406630 -0.121123 -0.118714 0.043384 0.209976 0.024444 0.191012 -0.026437 0.430663 0.453702 -0.742817 -0.403817 -0.280944 -0.414395 -0.271843 -0.345924 -0.380012 0.320854 -0.345270 -0.378805 0.317955 0.359199 0.340894 0.255012 0.242136 0.253642 0.252721 0.298919 0.237156 0.309785 0.261292 0.260821 0.260968 0.261648 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 26 F F O O N N N N N C C C C C C C C C C C C C C C C C -0.201356 -0.201300 -0.205579 -0.285028 -0.096990 -0.065736 -0.121123 -0.118714 0.043384 0.209976 0.024444 0.191012 -0.026437 0.430663 0.453702 0.007974 -0.151096 0.017975 -0.177239 0.037942 -0.084632 -0.119191 0.320854 -0.084302 -0.117157 0.317955 0.00000 6.34565069e-01 -1.20217111e+00 9.57743734e-02 4.17876649e+02 1.02588544e+01 3.31636123e+02 1.27665807e+01 -1.82887913e+01 1.00642893e+02 -4.8638 -2.8181 -0.0010 -0.0010 -0.0009 4.7878 16.2114 25.6816 30.0874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0661 25.6633 30.0764 36.2026 51.6312 69.5533 84.9303 94.9136 141.3864 161.2613 180.7536 206.7138 223.4649 227.2647 245.6921 250.6818 286.7372 294.6461 320.8229 369.0477 372.9907 378.3481 392.3819 398.3938 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