Gaussian 09 GINC-KIMIK2068 CBGUSER 000145603 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.12342879999983 0 1 AuxInfo=1/0/N:22,18,19,16,17,15,13,14,20,21,23,1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)(18,19,20)/rA:35FFFFFFFFFNNNCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s10;s11;s13s14;s13;s13;s16;s17;s1s2s3s14;s4s5s6s14;s18s19;s7s8s9s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7365.inp" -scrdir="/scratch/" chk=000145603.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145603 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 19 19 19 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 20 20 20 21 21 21 23 23 23 11 12 13 12 14 23 15 16 17 15 20 21 24 25 18 26 27 19 28 29 22 30 31 22 32 33 34 35 1.3324 1.3323 1.3324 1.3359 1.3358 1.336 1.3578 1.3562 1.3577 1.4414 1.4257 1.4778 1.4266 1.473 1.4321 1.5309 1.5508 1.5523 1.5267 1.5404 1.5398 1.0977 1.0957 1.5292 1.0973 1.0987 1.531 1.0985 1.0892 1.5241 1.0965 1.096 1.524 1.0962 1.0967 1.097 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 10 12 10 11 10 10 10 15 15 16 11 11 11 15 15 20 13 13 13 14 14 24 13 13 13 18 18 26 13 13 13 19 19 28 16 16 16 22 22 30 17 17 17 22 22 32 1 1 1 2 2 3 4 4 4 5 5 6 18 18 18 19 19 34 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 14 14 23 23 15 16 17 16 17 17 15 20 21 20 21 21 14 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 22 30 31 30 31 31 22 32 33 32 33 33 2 3 14 3 14 14 5 6 14 6 14 14 19 34 35 34 35 35 8 9 12 9 12 12 109.3015 109.8649 109.0373 109.7583 125.2227 120.1232 107.3146 112.3361 107.7352 110.9032 110.6445 107.8804 107.8026 107.1945 111.6799 111.0157 111.471 107.6178 104.0575 110.1569 112.5245 110.3926 112.7345 107.0121 113.2004 111.0157 109.0339 108.8124 108.5994 105.8944 113.3122 109.1777 112.7474 108.3706 106.8015 106.0986 111.5052 109.98 109.4251 109.7083 109.4107 106.6899 111.6981 109.4154 110.0162 109.3576 109.6212 106.597 110.0275 110.0179 108.9113 110.0255 108.9165 108.9112 109.5948 109.5792 109.3525 109.599 109.3554 109.3456 111.7379 109.3135 109.7536 109.3017 109.7541 106.8543 107.455 106.3363 112.1115 107.2941 111.7989 111.5329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 12 12 12 14 10 10 10 12 12 12 10 10 10 11 11 11 10 10 10 16 16 16 17 17 17 10 10 10 15 15 15 17 17 17 10 10 10 15 15 15 16 16 16 11 11 11 20 20 20 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 15 15 15 20 20 20 13 13 13 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 16 16 16 30 30 30 31 31 31 17 17 17 32 32 32 33 33 33 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 12 13 13 13 13 13 13 12 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 14 23 15 16 17 15 16 17 23 15 20 21 15 20 21 7 8 9 7 8 9 14 24 25 14 24 25 14 24 25 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 13 24 25 13 24 25 13 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 30 31 22 30 31 22 30 31 22 32 33 22 32 33 22 32 33 19 34 35 19 34 35 19 34 35 18 34 35 18 34 35 18 34 35 -0.0018 -150.7486 9.7833 131.9325 -109.3886 -53.97 68.1792 -173.1419 142.9353 -9.8343 109.7464 -132.6106 53.7687 173.3494 -69.0076 -29.989 90.7548 -149.1126 43.5829 164.3267 -75.5407 -15.1232 103.2074 -137.4762 -138.1606 -19.8301 99.4863 102.1624 -139.5071 -20.1907 63.9135 -58.8045 -175.0927 -175.9973 61.2847 -55.0034 -54.68 -177.398 66.3139 -67.281 171.8406 54.184 175.6923 54.814 -62.8427 54.2143 -66.6641 175.6793 15.1993 -102.9692 137.4138 -101.9283 139.9032 20.2863 138.1035 19.9351 -99.6819 -57.4885 62.5173 -177.4795 60.0104 -179.9839 -59.9806 -177.7536 -57.7478 62.2554 -179.3423 -59.3343 60.6746 59.9997 -179.9922 -59.9833 -61.9541 58.054 178.0629 55.9057 -66.0277 177.0846 179.8378 57.9044 -58.9833 -65.3335 172.7331 55.8455 -55.0239 -176.2553 66.9543 66.3091 -54.9223 -171.7127 -179.7695 58.9991 -57.7913 -53.8139 67.304 -175.8053 68.2763 -170.6058 -53.715 -175.0013 -53.8834 63.0074 53.4048 -67.72 175.3958 174.6697 53.5449 -63.3393 -68.8004 170.0749 53.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11697 LenP2D= 37979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.32D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00422 0.00469 0.00483 0.00535 0.00680 0.00800 0.01400 0.01857 0.02019 0.03611 0.03744 0.03859 0.04032 0.04225 0.04307 0.04793 0.04819 0.04886 0.05028 0.05292 0.05491 0.05833 0.06180 0.06488 0.06572 0.07462 0.07782 0.08057 0.08073 0.08133 0.08155 0.08171 0.08234 0.08306 0.08366 0.08526 0.08673 0.08999 0.09208 0.10407 0.10887 0.11302 0.12029 0.12062 0.12229 0.12640 0.13919 0.15828 0.16552 0.18719 0.19843 0.20301 0.21103 0.24334 0.24795 0.24930 0.25006 0.25088 0.25934 0.26187 0.26516 0.26753 0.26874 0.27240 0.28052 0.28650 0.29302 0.29348 0.29388 0.30194 0.31403 0.31824 0.32509 0.33664 0.33835 0.33889 0.34000 0.34038 0.34057 0.34073 0.34091 0.34119 0.34147 0.34303 0.35228 0.35892 0.36797 0.39970 0.41475 0.47442 0.53002 0.53664 0.55038 0.57337 0.58328 0.58680 0.58761 0.59489 RFO step: Lambda=-3.74998749D-07. 1 2 3 0.00141309 0.00000166 0.00000000 0.00000153 0.00000012 0.00000012 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 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 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 2.66841 2.64434 2.66387 2.67473 2.64840 2.65451 2.64812 2.66151 2.64562 2.90461 2.90505 2.90112 2.90824 2.92361 2.78515 2.95934 2.93047 2.93656 2.93850 2.94883 2.95017 2.07966 2.08131 2.92259 2.08936 2.09534 2.92245 2.09610 2.08535 2.92235 2.09272 2.09043 2.91984 2.09043 2.09095 2.09810 2.09015 1.91440 1.87541 1.86972 1.82119 1.93747 1.93653 1.85533 1.90309 1.84270 1.94895 1.97651 1.93127 1.88200 1.81608 1.90807 1.96798 1.96942 1.91301 1.86956 1.91730 1.93815 1.90974 1.94155 1.88760 1.97317 1.90568 1.86766 1.93526 1.90416 1.87414 1.96637 1.86378 1.92406 1.90905 1.92646 1.87058 1.94377 1.91240 1.90277 1.90954 1.92896 1.86469 1.94754 1.90257 1.90647 1.92687 1.91017 1.86841 1.86765 1.85529 1.93098 1.87764 1.97424 1.95199 1.87549 1.85089 1.93210 1.86826 1.96299 1.96793 1.93400 1.90953 1.92057 1.91198 1.92186 1.86460 1.87847 1.88226 2.04538 1.89104 1.86970 1.89240 -0.04067 -2.69085 0.17795 2.28145 -1.92621 -0.93405 1.16945 -3.03821 2.71307 -0.11508 1.97862 -2.26211 0.97577 3.06946 -1.17127 -0.59672 1.51457 -2.73121 0.53260 2.64389 -1.60189 -0.24539 1.82730 -2.36859 -2.31902 -0.24633 1.84097 1.77008 -2.44042 -0.35312 1.11032 -1.05279 -3.07607 -3.12787 0.99221 -1.03107 -0.90907 -3.07218 1.18773 -1.14803 3.03892 1.01253 3.11219 1.01596 -1.01044 0.90867 -1.18756 3.06923 0.22412 -1.85346 2.34519 -1.77082 2.43479 0.35024 2.33320 0.25562 -1.82893 -0.81323 1.28188 -2.87792 1.22132 -2.96676 -0.84337 -2.85224 -0.75714 1.36626 -2.73061 -0.63233 1.48231 1.45843 -2.72648 -0.61184 -0.75038 1.34790 -2.82065 0.95049 -1.16463 3.08350 3.09728 0.98217 -1.05289 -1.12531 3.04276 1.00770 -0.95507 -3.08779 1.15931 1.11487 -1.01785 -3.05394 -3.11430 1.03616 -0.99993 -0.96723 1.14273 -3.09691 1.14955 -3.02367 -0.98013 -3.08504 -0.97508 1.06846 0.97271 -1.13580 3.10163 3.09139 0.98288 -1.06287 -1.13952 3.03516 0.98941 0.00003 -0.00010 0.00004 0.00003 0.00000 0.00000 0.00009 -0.00001 0.00004 0.00010 -0.00002 0.00011 -0.00006 0.00001 -0.00007 0.00001 0.00004 -0.00005 0.00006 0.00000 -0.00019 0.00000 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 0.00002 -0.00010 0.00000 -0.00003 0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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0.00020 -0.00010 0.00006 0.00003 0.00008 -0.00002 -0.00005 -0.00008 0.00010 -0.00006 0.00013 0.00004 -0.00012 0.00005 0.00001 -0.00013 0.00005 0.00007 -0.00005 0.00052 0.00000 -0.00062 -0.00009 -0.00003 0.00025 0.00003 0.00007 -0.00023 -0.00001 0.00001 0.00014 0.00001 -0.00004 0.00010 -0.00002 -0.00003 -0.00002 -0.00007 0.00007 -0.00002 0.00002 0.00018 -0.00017 -0.00007 -0.00004 -0.00079 -0.00101 -0.00098 -0.00052 -0.00075 -0.00071 -0.00032 0.00092 0.00004 0.00053 0.00076 -0.00011 0.00038 -0.00309 -0.00306 -0.00303 -0.00269 -0.00266 -0.00262 0.00130 0.00194 0.00183 0.00119 0.00182 0.00171 0.00143 0.00206 0.00195 0.00010 -0.00012 -0.00012 0.00017 -0.00006 -0.00005 0.00003 -0.00019 -0.00018 -0.00013 -0.00021 -0.00020 -0.00033 -0.00040 -0.00040 0.00006 -0.00002 -0.00001 -0.00138 -0.00201 -0.00179 -0.00070 -0.00133 -0.00111 -0.00107 -0.00169 -0.00148 -0.00094 -0.00073 -0.00068 -0.00140 -0.00119 -0.00114 -0.00116 -0.00095 -0.00090 0.00063 0.00051 0.00060 0.00037 0.00025 0.00034 0.00063 0.00051 0.00060 -0.00024 -0.00042 -0.00029 -0.00011 -0.00028 -0.00016 0.00018 0.00001 0.00013 -0.00026 -0.00035 -0.00022 -0.00019 -0.00029 -0.00016 -0.00021 -0.00031 -0.00018 0.00019 0.00015 0.00016 0.00035 0.00031 0.00032 0.00030 0.00026 0.00027 0.00013 0.00018 0.00024 0.00020 0.00026 0.00031 0.00021 0.00027 0.00032 2.66846 2.64416 2.66398 2.67477 2.64842 2.65453 2.64836 2.66152 2.64572 2.90521 2.90483 2.90158 2.90793 2.92380 2.78484 2.95948 2.93076 2.93629 2.93879 2.94863 2.94915 2.07963 2.08140 2.92260 2.08934 2.09540 2.92257 2.09614 2.08551 2.92239 2.09274 2.09049 2.91987 2.09047 2.09100 2.09815 2.09019 1.91426 1.87529 1.86984 1.82112 1.93754 1.93657 1.85544 1.90328 1.84269 1.94862 1.97663 1.93122 1.88202 1.81580 1.90819 1.96734 1.96967 1.91352 1.86981 1.91758 1.93789 1.91002 1.94112 1.88749 1.97335 1.90562 1.86726 1.93537 1.90411 1.87434 1.96627 1.86384 1.92410 1.90913 1.92644 1.87054 1.94369 1.91249 1.90270 1.90967 1.92900 1.86457 1.94759 1.90258 1.90634 1.92692 1.91024 1.86836 1.86818 1.85529 1.93035 1.87756 1.97420 1.95223 1.87551 1.85096 1.93187 1.86824 1.96300 1.96807 1.93401 1.90949 1.92066 1.91196 1.92183 1.86457 1.87839 1.88233 2.04535 1.89106 1.86988 1.89223 -0.04074 -2.69089 0.17716 2.28043 -1.92719 -0.93457 1.16870 -3.03893 2.71275 -0.11416 1.97866 -2.26158 0.97653 3.06935 -1.17089 -0.59982 1.51151 -2.73424 0.52991 2.64124 -1.60451 -0.24409 1.82924 -2.36676 -2.31783 -0.24451 1.84268 1.77151 -2.43836 -0.35117 1.11042 -1.05291 -3.07618 -3.12770 0.99215 -1.03112 -0.90903 -3.07237 1.18755 -1.14816 3.03872 1.01233 3.11186 1.01555 -1.01084 0.90873 -1.18757 3.06922 0.22275 -1.85546 2.34340 -1.77152 2.43346 0.34913 2.33213 0.25392 -1.83040 -0.81416 1.28115 -2.87860 1.21992 -2.96795 -0.84451 -2.85340 -0.75808 1.36536 -2.72998 -0.63182 1.48291 1.45880 -2.72623 -0.61150 -0.74975 1.34841 -2.82005 0.95025 -1.16504 3.08321 3.09718 0.98188 -1.05305 -1.12513 3.04276 1.00784 -0.95532 -3.08814 1.15908 1.11468 -1.01814 -3.05410 -3.11452 1.03585 -1.00011 -0.96704 1.14288 -3.09675 1.14991 -3.02336 -0.97981 -3.08474 -0.97482 1.06873 0.97283 -1.13562 3.10187 3.09159 0.98314 -1.06256 -1.13930 3.03543 0.98973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000027 0.008309 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.686705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 20 20 20 21 21 21 23 23 23 11 12 13 12 14 23 15 16 17 15 20 21 24 25 18 26 27 19 28 29 22 30 31 22 32 33 34 35 1.4121 1.3993 1.4097 1.4154 1.4015 1.4047 1.4013 1.4084 1.4 1.5371 1.5373 1.5352 1.539 1.5471 1.4738 1.566 1.5507 1.554 1.555 1.5605 1.5612 1.1005 1.1014 1.5466 1.1056 1.1088 1.5465 1.1092 1.1035 1.5464 1.1074 1.1062 1.5451 1.1062 1.1065 1.1103 1.1061 -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 = 0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 10 12 10 11 10 10 10 15 15 16 11 11 11 15 15 20 13 13 13 14 14 24 13 13 13 18 18 26 13 13 13 19 19 28 16 16 16 22 22 30 17 17 17 22 22 32 1 1 1 2 2 3 4 4 4 5 5 6 18 18 18 19 19 34 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 14 14 23 23 15 16 17 16 17 17 15 20 21 20 21 21 14 24 25 24 25 25 18 26 27 26 27 27 19 28 29 28 29 29 22 30 31 30 31 31 22 32 33 32 33 33 2 3 14 3 14 14 5 6 14 6 14 14 19 34 35 34 35 35 8 9 12 9 12 12 109.6868 107.4533 107.1269 104.3467 111.0087 110.9553 106.3023 109.0392 105.5788 111.6667 113.2458 110.6534 107.8308 104.0536 109.3243 112.7568 112.8395 109.6075 107.1178 109.8533 111.0479 109.4199 111.2427 108.1513 113.0546 109.1877 107.0089 110.8822 109.1001 107.3802 112.6645 106.7868 110.2407 109.3806 110.378 107.1765 111.3698 109.5722 109.0204 109.4087 110.5213 106.8387 111.5859 109.0094 109.2329 110.4016 109.4448 107.0521 107.0087 106.3004 110.6368 107.5811 113.1154 111.8408 107.4575 106.0482 110.7012 107.0432 112.4712 112.7541 110.8102 109.4077 110.0404 109.5481 110.1142 106.8334 107.6281 107.8455 117.1914 108.3483 107.1257 108.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 12 12 12 14 10 10 10 12 12 12 10 10 10 11 11 11 10 10 10 16 16 16 17 17 17 10 10 10 15 15 15 17 17 17 10 10 10 15 15 15 16 16 16 11 11 11 20 20 20 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 15 15 15 20 20 20 13 13 13 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 16 16 16 30 30 30 31 31 31 17 17 17 32 32 32 33 33 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 12 13 13 13 13 13 13 12 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 14 23 15 16 17 15 16 17 23 15 20 21 15 20 21 7 8 9 7 8 9 14 24 25 14 24 25 14 24 25 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 13 24 25 13 24 25 13 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 30 31 22 30 31 22 30 31 22 32 33 22 32 33 22 32 33 19 34 35 19 34 35 19 34 35 18 34 35 18 34 35 18 34 -2.3303 -154.1744 10.1957 130.7172 -110.3639 -53.5172 67.0044 -174.0768 155.4477 -6.5934 113.3665 -129.6095 55.9073 175.8672 -67.1089 -34.1898 86.7782 -156.487 30.5159 151.4839 -91.7813 -14.06 104.6964 -135.7103 -132.8701 -14.1137 105.4796 101.418 -139.8256 -20.2323 63.6168 -60.3202 -176.2456 -179.2138 56.8493 -59.0762 -52.0857 -176.0227 68.0519 -65.7773 174.1175 58.0137 178.3152 58.21 -57.8938 52.0631 -68.0421 175.8542 12.8414 -106.1952 134.3692 -101.4603 139.5031 20.0675 133.6824 14.6459 -104.7897 -46.5946 73.4461 -164.8924 69.9763 -169.983 -48.3215 -163.4214 -43.3807 78.2808 -156.4524 -36.2298 84.93 83.5617 -156.2157 -35.0559 -42.9937 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 345.12342879999983 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2.299246 4.411748 3.680466 5.458838 5.623228 5.466330 5.108477 5.713869 6.220144 2.673957 3.276758 4.065085 2.195243 3.284494 2.842661 3.512607 1.103522 3.988399 2.190413 3.206249 4.836481 3.514501 5.120144 3.870892 2.740589 4.346309 3.826723 1.780748 0.000000 5.765630 7.072129 6.904115 7.148109 6.526040 5.682104 4.062466 3.032794 4.950252 2.762086 4.229651 3.358102 2.884967 4.992703 4.317606 2.183056 3.406291 1.107417 2.830466 6.079734 5.960008 2.180834 3.655835 4.503405 5.051203 2.510510 3.092333 4.075779 4.234417 0.000000 6.794770 8.126295 7.527217 7.700699 7.487045 6.153229 5.712302 4.302741 6.188506 4.058760 5.463416 4.511607 3.525795 5.827035 4.750384 2.175016 3.984122 1.106206 3.509033 6.980430 6.679442 2.194209 5.052545 4.662500 5.309494 2.527180 2.484789 4.202702 5.030977 1.777581 0.000000 4.720310 6.867464 6.136846 7.793942 7.809082 7.377079 6.090881 6.317266 7.556558 3.995874 5.199322 5.479054 3.524672 5.539412 4.774436 3.979435 2.174809 3.508491 1.106208 5.703624 7.038632 2.191511 6.226132 5.551566 4.737748 5.025720 4.202557 2.492861 2.512058 3.842288 4.356799 0.000000 4.306325 6.191305 5.992159 7.196697 6.740925 6.500068 4.380080 4.714476 5.991850 2.694048 4.009397 4.135128 2.871975 4.775557 4.321090 3.390388 2.177908 2.825415 1.106481 5.189915 6.194941 2.179435 4.624490 5.070350 4.678404 4.214742 4.064122 3.091658 2.502339 2.660965 3.840413 1.779283 0.000000 6.049837 7.871053 6.851080 7.884851 8.092400 6.979223 6.663830 6.001479 7.576126 4.380210 5.774660 5.458969 3.419591 5.890396 4.651946 2.839677 2.841218 2.182939 2.183587 6.566941 7.114520 1.110265 6.310746 4.960446 4.726027 3.851222 2.659515 2.661620 3.844536 3.094130 2.501394 2.503319 3.094388 0.000000 6.481902 8.319516 7.740396 8.699945 8.453327 7.621646 6.049254 5.469360 7.314747 4.387005 5.906590 5.495013 4.024172 6.460665 5.524955 3.512733 3.514753 2.187954 2.187729 7.162815 7.716456 1.106062 5.954501 5.915844 5.833144 4.360240 3.835601 3.838518 4.353932 2.494353 2.543140 2.539170 2.497740 1.779693 0.000000 0.3200584 0.2384118 0.1771669 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= 247 247 247 247 248 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11622 LenP2D= 37495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.52D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 247 247 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1487.01944089343 -1487.06546857590 -0.046027682465 -1487.46170689486 -0.396238318968 -1487.47112323791 -0.009416343048 -1487.47892823418 -0.007804996271 -1487.47981979569 -0.000891561504 -1487.47984141633 -0.000021620646 -1487.47992359310 -0.000082176770 -1487.47992426292 -0.000000669815 -1487.47992470623 -0.000000443315 -1487.47992512480 -0.000000418572 -1487.47992515135 -0.000000026541 -1487.47992515217 -0.000000000824 -1487.47992515228 -0.000000000111 -1487.47992515243 -0.000000000147 -1487.47992515 15 1.483713610875e+03 -8.467969513373e+03 3.018336901725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20127618e+00 1.34251926e+00 9.91218192e-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 9 9 9 9 9 9 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.034353679 0.035480443 -0.040812372 -0.041352533 -0.009524318 -0.047899642 -0.029930813 0.052673440 0.027165618 -0.033380396 0.033014020 0.043077709 -0.045972600 -0.032849522 -0.026704275 0.011181713 -0.044060368 0.039508728 0.012207070 -0.006732884 -0.051078906 0.030488431 -0.008876932 0.023186498 -0.035377392 -0.010514927 0.012712683 0.065446798 0.014847961 -0.034324720 -0.054841203 0.001555576 -0.049540103 -0.007337145 -0.044452823 0.075190219 0.025333931 0.029354121 0.022537120 -0.010085863 0.013525184 0.018701995 -0.002892675 -0.002462639 0.013089027 -0.000180098 -0.008121820 -0.001935592 0.007364299 -0.000284350 -0.009894401 0.002028188 -0.001479135 0.000657852 0.002508411 -0.001220627 -0.000569099 0.023423336 -0.056322375 0.030867983 0.048765812 0.018327227 -0.035518712 0.005743984 0.000569410 -0.002148075 -0.000397107 0.025053175 -0.012084332 -0.000755038 -0.001847298 0.002525428 0.000239672 0.002767979 -0.000933848 -0.006490577 -0.004944250 0.000890842 -0.002204884 0.006877500 0.001470471 -0.001197950 0.001546464 0.007672835 -0.007025732 -0.000015123 -0.002584433 -0.000632096 -0.005523334 -0.004726477 0.003361975 -0.002995209 0.005559974 0.000840824 0.006160276 -0.003425848 -0.001758460 -0.004859998 -0.004206043 0.001676751 0.006085339 0.005795906 0.006847688 -0.000750184 -0.002224013 0.075190219 0.024303145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.54794795143 -1487.54797893506 -0.000030983629 -1487.54797841434 0.000000520726 -1487.54797922383 -0.000000809495 -1487.54797927062 -0.000000046784 -1487.54797929338 -0.000000022762 -1487.54797929395 -0.000000000568 -1487.54797929399 -0.000000000044 -1487.54797929403 -0.000000000035 -1487.54797929 9 1.481263144523e+03 -8.330797621822e+03 2.951614151039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.338937 -24.338587 -24.337107 -24.335631 -24.333427 -24.333058 -24.329069 -24.328004 -24.326111 -14.129974 -14.121307 -14.115513 -10.195878 -10.193033 -10.191394 -10.045135 -9.988127 -9.959393 -9.924166 -9.921898 -9.908782 -9.906590 -9.905796 -1.230142 -1.223180 -1.220387 -1.150788 -1.149484 -1.145809 -1.143687 -1.140680 -1.138710 -1.062791 -0.853928 -0.821471 -0.772795 -0.735561 -0.696133 -0.689744 -0.680996 -0.657443 -0.630269 -0.606097 -0.581216 -0.578443 -0.567998 -0.558385 -0.550464 -0.546594 -0.544506 -0.538801 -0.536654 -0.527311 -0.506405 -0.483002 -0.456004 -0.446501 -0.434003 -0.429935 -0.426299 -0.420948 -0.418245 -0.417500 -0.414277 -0.410766 -0.410302 -0.406310 -0.402592 -0.394954 -0.391874 -0.391016 -0.385655 -0.382133 -0.381726 -0.379624 -0.376232 -0.372664 -0.370523 -0.365210 -0.361738 -0.357592 -0.352017 -0.340844 -0.332465 -0.321100 -0.300453 -0.293145 -0.284658 -0.281878 -0.266225 -0.083284 -0.055629 -0.036417 -0.030129 -0.009358 0.003181 0.013531 0.019658 0.021179 0.031329 0.051974 0.060696 0.065188 0.075297 0.080193 0.086452 0.097027 0.099113 0.105003 0.113155 0.113891 0.120383 0.124780 0.146858 0.150995 0.155577 0.162029 0.163663 0.170016 0.180763 0.183646 0.192135 0.196079 0.199633 0.203777 0.222503 0.224802 0.236571 0.245496 0.253070 0.260751 0.268651 0.276200 0.284509 0.289654 0.298907 0.304992 0.313906 0.318862 0.329391 0.334441 0.337905 0.356675 0.371564 0.375049 0.391121 0.396413 0.420100 0.425310 0.436840 0.450552 0.457316 0.470242 0.474564 0.490935 0.498487 0.516722 0.543531 0.546913 0.572290 0.588446 0.603212 0.615209 0.641339 0.678781 0.688897 0.708985 0.721615 0.735287 0.747451 0.755031 0.760059 0.765453 0.774448 0.786287 0.792498 0.798574 0.810054 0.836016 0.859074 0.880560 0.889713 0.899918 0.907196 0.926382 0.940488 0.956435 0.962678 0.970648 0.979098 0.983393 0.999976 1.015372 1.024696 1.030640 1.033645 1.056788 1.059335 1.079109 1.089109 1.100206 1.107906 1.114116 1.124498 1.133750 1.147978 1.157054 1.169182 1.169763 1.184172 1.197734 1.207358 1.215527 1.252334 1.295484 1.300745 1.391811 1.402299 1.438365 1.452031 1.519052 1.578987 1.804641 1.832311 1.851633 1.882745 1.893850 1.923192 2.135215 2.162724 2.220443 22.209806 22.237699 22.347956 22.455256 22.525987 22.573387 22.594959 22.642899 22.655039 22.661673 22.679026 31.407134 31.451659 31.480981 52.890679 52.900875 52.906073 52.921406 52.930822 52.937363 53.010661 53.041392 53.054501 37.166122 37.166235 37.165876 37.166068 37.166225 37.166026 37.166539 37.166359 37.166348 22.045537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13103 0.86121 1.03200 0.91279 1.28367 1.37622 1.24878 0.42163 0.47245 0.40230 1.13104 0.86118 1.03485 0.90718 1.19869 1.37746 1.33186 0.36800 0.46582 0.44238 1.13104 0.86120 1.03267 0.91129 1.38149 1.19097 1.33549 0.47621 0.36679 0.45363 1.13104 0.86120 1.03297 0.91117 1.24137 1.29428 1.37066 0.39716 0.43094 0.47123 1.13104 0.86118 1.03468 0.90897 1.34151 1.24701 1.31802 0.44732 0.39628 0.43446 1.13103 0.86120 1.03292 0.91095 1.37777 1.33834 1.19302 0.46825 0.45034 0.36947 1.13105 0.86119 1.03520 0.90865 1.40708 1.41641 1.08169 0.48987 0.48762 0.31389 1.13104 0.86120 1.03471 0.90469 1.17766 1.36248 1.36597 0.37191 0.46617 0.47204 1.13105 0.86119 1.03613 0.90249 1.22319 1.28165 1.40163 0.39377 0.41537 0.48594 1.16045 0.82933 0.92756 1.00716 0.84738 0.84263 1.01518 0.14488 0.11056 0.21707 1.16049 0.82928 0.93279 0.99956 0.82009 0.86407 1.01185 0.07425 0.13439 0.23398 1.16018 0.82968 0.91482 0.91367 0.89211 0.82246 1.07575 0.16834 0.02480 0.29883 1.17449 0.81378 0.74088 0.50591 0.88267 0.81538 0.82438 -0.03312 -0.06060 -0.03806 1.17440 0.81376 0.73960 0.55992 0.87790 0.83540 0.84757 0.03116 0.04730 0.05912 1.17423 0.81404 0.71531 0.74811 0.82226 0.94973 0.91312 0.06975 0.24821 0.16708 1.17428 0.81416 0.72207 0.66298 0.87101 0.92419 0.87073 0.09156 0.21789 0.15782 1.17428 0.81412 0.72128 0.66749 0.89464 0.86148 0.91095 0.12215 0.14211 0.19165 1.17428 0.81424 0.72130 0.63794 0.85982 0.89181 0.91018 0.09124 0.13508 0.16259 1.17427 0.81425 0.72140 0.63724 0.84707 0.92527 0.89080 0.05844 0.18889 0.14262 1.17487 0.81372 0.81522 0.29268 0.73311 0.78551 0.76446 0.08037 0.08642 0.08956 1.17486 0.81377 0.81516 0.29156 0.78812 0.74741 0.74948 0.08470 0.08594 0.08431 1.17430 0.81428 0.72264 0.62689 0.89588 0.87830 0.88186 0.15157 0.12191 0.12249 1.17485 0.81401 0.83657 0.19291 0.71673 0.83275 0.73476 0.08476 0.08848 0.11198 0.50812 0.19914 0.50798 0.20635 0.51149 0.24293 0.51176 0.27461 0.51142 0.28404 0.51311 0.23928 0.51236 0.26401 0.51397 0.28010 0.51410 0.27891 0.51167 0.25642 0.51340 0.29718 0.51451 0.27104 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 F F F F F F F F F N N N C C C C C C C C C C C H H H H H H H H H H H H -0.142078 -0.118470 -0.140784 -0.142024 -0.120496 -0.133305 -0.132659 -0.147885 -0.132409 -0.102204 -0.060740 -0.100650 0.374286 0.013869 -0.621851 -0.506691 -0.500133 -0.398484 -0.400255 0.364079 0.364695 -0.390115 0.412186 0.292746 0.285671 0.245579 0.213633 0.204543 0.247613 0.223624 0.205929 0.206994 0.231911 0.189421 0.214454 0.00000 1.55650998e+00 1.36364577e+00 9.90074516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9563 3.4660 2.5165 5.8308 -133.1323 -135.6765 -133.5193 5.1013 2.2677 1.7045 0.9771 -1.5671 0.5901 5.1013 2.2677 1.7045 -3.5970 -10.5723 0.7348 -5.3046 -6.1458 -2.8476 -7.2425 -3.5550 1.8045 -1.4791 -3879.3630 -2458.0317 -964.9869 19.1385 11.2321 20.8473 -4.5429 12.7815 -10.0279 -1070.0598 -809.9437 -561.1700 -11.0146 -0.0456 1.0174 0 -1487.5479793 4.828E-9 5.463E-5 0.7264199,-1.1651167,0.4386968,3.7926676,1.6860087,1.2672701 C01 [X(C11H12F9N3)] 1.55651 1.3636458 0.9900745 @ 0.000066889 -0.000001465 0.000024388 0.000063946 0.000020160 0.000085159 -0.000019587 0.000037353 0.000017927 -0.000012489 0.000034470 0.000004856 0.000007457 -0.000001951 -0.000002756 -0.000000997 0.000005453 0.000007246 0.000005774 0.000005648 -0.000088309 0.000005634 0.000012535 -0.000023578 -0.000033278 -0.000014939 0.000023769 0.000164620 -0.000093755 -0.000062156 -0.000105906 -0.000069519 0.000026652 -0.000057931 0.000056415 -0.000136955 0.000009023 0.000142675 0.000016116 -0.000216913 -0.000161205 0.000076743 0.000064402 -0.000032565 0.000046865 0.000039594 -0.000048643 0.000041100 -0.000009906 -0.000052496 0.000060820 -0.000013242 0.000010705 -0.000010447 0.000026777 -0.000006065 0.000007298 -0.000107088 -0.000017393 -0.000072011 0.000158650 0.000026483 -0.000091575 -0.000004185 -0.000007593 -0.000008892 0.000022027 0.000047792 0.000133290 -0.000013964 0.000030023 0.000010163 -0.000003933 0.000027375 -0.000019711 -0.000006582 -0.000003388 -0.000012302 -0.000004834 0.000029659 -0.000008098 -0.000004897 0.000012461 0.000004512 -0.000034552 0.000017179 -0.000033659 0.000005935 -0.000014082 -0.000001886 0.000009816 -0.000011777 0.000012236 -0.000000225 0.000009562 -0.000012431 -0.000013476 -0.000008718 -0.000014570 0.000004216 0.000013736 0.000011566 0.000009223 0.000005870 -0.000011368 345.12342879999983 AuxInfo=1/0/N:22,18,19,16,17,15,13,14,20,21,23,1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)(18,19,20)/rA:35FFFFFFFFFNNNCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s10;s11;s13s14;s13;s13;s16;s17;s1s2s3s14;s4s5s6s14;s18s19;s7s8s9s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145603 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H12F9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.12342879999983 0 1 AuxInfo=1/0/N:22,18,19,16,17,15,13,14,20,21,23,1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)(18,19,20)/rA:35FFFFFFFFFNNNCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s10;s11;s13s14;s13;s13;s16;s17;s1s2s3s14;s4s5s6s14;s18s19;s7s8s9s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7526.inp" -scrdir="/scratch/" chk=000145603-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 000145603 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 19 19 19 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000341 0.000091 0.059665 0.020691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.102702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.3722630687 254 600 254 90 90 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 35 35 35 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 0 345.12342879999983 AuxInfo=1/0/N:22,18,19,16,17,15,13,14,20,21,23,1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)(18,19,20)/rA:35FFFFFFFFFNNNCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s10;s11;s13s14;s13;s13;s16;s17;s1s2s3s14;s4s5s6s14;s18s19;s7s8s9s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260091 0.000000 2.257972 2.266475 0.000000 4.183361 2.921535 2.761129 0.000000 4.258709 2.811550 4.009701 2.271057 0.000000 4.903795 4.226817 4.249386 2.252968 2.256401 0.000000 4.972669 5.262810 6.436472 6.174728 4.429953 5.059087 0.000000 6.150906 6.527983 7.172947 6.480086 5.046709 4.693904 2.267755 0.000000 5.792152 5.367621 6.525657 5.296126 3.366555 3.771353 2.264099 2.277066 0.000000 3.257095 4.325046 4.496768 4.853595 4.141120 3.935334 2.785289 3.099381 3.661691 0.000000 2.682625 2.997627 3.716278 3.748502 2.750296 3.212618 2.762732 3.636638 3.167538 1.537052 0.000000 4.103875 4.389846 4.869242 4.319265 3.208803 2.902749 2.454277 2.319120 2.331663 1.537288 1.538975 0.000000 3.376999 4.683618 4.073085 4.677188 4.687874 3.874774 4.291139 4.116093 4.806442 1.535204 2.511820 2.477055 0.000000 2.445837 2.471361 2.461480 2.450069 2.464530 2.471199 4.270364 4.755976 4.165047 2.481259 1.547107 2.437608 2.510755 0.000000 3.094896 3.833845 2.913715 3.237874 3.797323 2.833016 4.955575 4.886038 4.931627 2.481727 2.506957 2.778863 1.566014 1.554989 0.000000 4.926937 6.094540 5.406479 5.576697 5.580875 4.263775 4.840081 3.896395 5.098999 2.512944 3.682247 2.980045 1.550738 3.733659 2.578839 0.000000 3.208731 5.109413 4.253462 5.652184 5.836495 5.281685 5.110411 5.270673 6.089520 2.460293 3.456193 3.818869 1.553960 3.470032 2.605398 2.553333 0.000000 5.744497 7.160790 6.637857 7.009845 6.745765 5.638035 4.930248 3.887375 5.628125 3.058821 4.522517 3.755359 2.583614 4.958439 3.970235 1.546568 2.985077 0.000000 4.362143 6.342419 5.738385 7.067055 6.954065 6.436763 5.189159 5.255177 6.531397 3.009393 4.335704 4.443192 2.580405 4.759689 3.984147 2.978069 1.546492 2.544926 0.000000 1.412059 1.399327 1.409661 2.783838 3.140588 3.789427 5.091290 6.044204 5.330062 3.445422 2.449701 3.786903 3.468201 1.560456 2.594271 4.911871 3.827497 6.020458 5.173102 0.000000 3.781664 2.829175 3.146252 1.415408 1.401475 1.404709 4.812981 5.079769 3.941589 3.663246 2.535602 2.943275 3.762807 1.561164 2.596107 4.631506 4.934985 5.964720 6.199046 2.550934 0.000000 5.646491 7.440273 6.732035 7.675665 7.583821 6.670316 5.688714 5.122944 6.772481 3.631968 5.115815 4.760201 3.017448 5.499316 4.469178 2.554670 2.556790 1.546441 1.545111 6.225878 6.754051 0.000000 5.089815 5.225082 6.125430 5.441589 3.820204 3.950682 1.401324 1.408409 1.400003 2.481939 2.482547 1.473840 3.747886 3.727405 4.245306 4.046935 4.918644 4.393338 5.199613 4.903110 4.027466 5.448861 0.000000 4.141327 4.527192 3.618086 3.174515 3.864233 2.268349 5.349084 4.864755 4.900969 3.104300 3.135808 2.944615 2.198660 2.183362 1.100510 2.562542 3.447720 4.095015 4.695438 3.434024 2.577357 4.862421 4.385258 0.000000 3.035117 3.971437 2.429399 3.446961 4.494827 3.614030 5.907428 5.948508 5.995325 3.334694 3.351341 3.850676 2.214577 2.207278 1.101383 3.216529 2.640280 4.545698 4.156841 2.625084 3.229789 4.746697 5.303067 1.783077 0.000000 5.382124 6.169603 5.688474 5.306715 5.142960 3.630791 4.627453 3.336324 4.435898 2.743651 3.655824 2.591463 2.180425 3.726874 2.785314 1.105641 3.506676 2.198483 3.980665 5.125057 4.275271 3.519143 3.578502 2.415607 3.629463 0.000000 5.340283 6.543414 5.478932 5.751490 6.157695 4.608408 5.918758 4.947668 6.054728 3.456307 4.484457 3.922806 2.154114 4.196241 2.770353 1.108808 2.820983 2.177978 3.381961 5.266257 5.034501 2.826055 5.090314 2.598487 3.088414 1.784461 0.000000 3.753858 5.604731 4.302512 5.824374 6.395319 5.588388 6.147997 6.120590 6.933304 3.415764 4.293282 4.610368 2.154243 3.953631 2.792872 2.818425 1.109210 3.385820 2.181847 4.235849 5.321122 2.828541 5.827403 3.495492 2.457858 3.819930 2.632181 0.000000 2.299246 4.411748 3.680466 5.458838 5.623228 5.466330 5.108477 5.713869 6.220144 2.673957 3.276758 4.065086 2.195244 3.284494 2.842661 3.512607 1.103522 3.988399 2.190413 3.206248 4.836481 3.514500 5.120144 3.870892 2.740589 4.346309 3.826723 1.780748 0.000000 5.765630 7.072129 6.904115 7.148109 6.526040 5.682105 4.062466 3.032793 4.950252 2.762086 4.229650 3.358101 2.884966 4.992702 4.317606 2.183056 3.406291 1.107418 2.830467 6.079733 5.960008 2.180834 3.655834 4.503404 5.051203 2.510510 3.092333 4.075779 4.234417 0.000000 6.794770 8.126295 7.527217 7.700699 7.487045 6.153229 5.712302 4.302740 6.188506 4.058759 5.463415 4.511606 3.525794 5.827035 4.750384 2.175016 3.984121 1.106206 3.509034 6.980429 6.679442 2.194209 5.052545 4.662499 5.309494 2.527180 2.484789 4.202702 5.030977 1.777581 0.000000 4.720309 6.867464 6.136846 7.793942 7.809082 7.377079 6.090881 6.317265 7.556558 3.995874 5.199321 5.479054 3.524672 5.539412 4.774435 3.979434 2.174808 3.508491 1.106207 5.703624 7.038632 2.191510 6.226131 5.551565 4.737748 5.025719 4.202556 2.492860 2.512058 3.842288 4.356799 0.000000 4.306325 6.191306 5.992160 7.196697 6.740925 6.500069 4.380079 4.714476 5.991851 2.694049 4.009397 4.135128 2.871975 4.775557 4.321090 3.390388 2.177909 2.825415 1.106482 5.189915 6.194941 2.179435 4.624490 5.070351 4.678404 4.214743 4.064122 3.091658 2.502340 2.660965 3.840413 1.779283 0.000000 6.049837 7.871054 6.851080 7.884851 8.092400 6.979223 6.663830 6.001479 7.576126 4.380210 5.774660 5.458969 3.419591 5.890396 4.651946 2.839677 2.841217 2.182939 2.183587 6.566940 7.114520 1.110265 6.310746 4.960445 4.726027 3.851223 2.659515 2.661620 3.844536 3.094130 2.501394 2.503319 3.094389 0.000000 6.481902 8.319516 7.740397 8.699945 8.453327 7.621647 6.049254 5.469359 7.314747 4.387005 5.906590 5.495013 4.024172 6.460665 5.524955 3.512733 3.514753 2.187954 2.187729 7.162814 7.716457 1.106063 5.954501 5.915843 5.833145 4.360240 3.835602 3.838517 4.353931 2.494354 2.543140 2.539169 2.497739 1.779694 0.000000 C11H12F9N3 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 0 345.12342879999983 AuxInfo=1/0/N:22,18,19,16,17,15,13,14,20,21,23,1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)(18,19,20)/rA:35FFFFFFFFFNNNCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10s11;s10;s11;s13s14;s13;s13;s16;s17;s1s2s3s14;s4s5s6s14;s18s19;s7s8s9s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3200584 0.2384118 0.1771669 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= 13203 NPrTT= 69154 LenC2= 11622 LenP2D= 37495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.52D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1487.04127770029 -1486.37979336970 0.661484330591 -1487.33496533349 -0.955171963791 -1487.50802270998 -0.173057376497 -1487.52667982183 -0.018657111846 -1487.54687832781 -0.020198505984 -1487.54763417356 -0.000755845749 -1487.54773963808 -0.000105464519 -1487.54775098768 -0.000011349595 -1487.54798036519 -0.000229377514 -1487.54797828397 0.000002081218 -1487.54798186023 -0.000003576255 -1487.54798210377 -0.000000243542 -1487.54798221235 -0.000000108583 -1487.54798221460 -0.000000002244 -1487.54798221515 -0.000000000549 -1487.54798221516 -0.000000000019 -1487.54798221520 -0.000000000033 -1487.54798222 18 1.481263097768e+03 -8.330797692447e+03 2.951614349395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 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= 790000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D+02 2.72D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 8.22D+01 1.90D+00. 105 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.42D-01 6.54D-02. 105 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.15D-04 2.18D-03. 81 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.18D-07 2.99D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.33D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.24D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.467 4.490 141.316 -2.083 -0.302 117.351 251.019 2.956 245.039 -5.070 0.614 221.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5114.700S 2017-07-21T16:06:47.000+02:00 -24.33894 -24.33858 -24.33710 -24.33564 -24.33344 -24.33307 -24.32907 -24.32799 -24.32611 -14.12995 -14.12129 -14.11549 -10.19587 -10.19304 -10.19139 -10.04513 -9.98813 -9.95939 -9.92418 -9.92191 -9.90879 -9.90659 -9.90580 -1.23014 -1.22318 -1.22038 -1.15079 -1.14948 -1.14581 -1.14369 -1.14067 -1.13871 -1.06278 -0.85392 -0.82147 -0.77279 -0.73556 -0.69613 -0.68974 -0.68100 -0.65744 -0.63026 -0.60610 -0.58121 -0.57844 -0.56800 -0.55838 -0.55046 -0.54659 -0.54450 -0.53880 -0.53666 -0.52731 -0.50640 -0.48300 -0.45602 -0.44650 -0.43400 -0.42993 -0.42630 -0.42095 -0.41825 -0.41750 -0.41428 -0.41076 -0.41030 -0.40631 -0.40259 -0.39495 -0.39188 -0.39101 -0.38565 -0.38213 -0.38173 -0.37962 -0.37623 -0.37267 -0.37052 -0.36521 -0.36174 -0.35759 -0.35201 -0.34084 -0.33246 -0.32110 -0.30045 -0.29314 -0.28465 -0.28187 -0.26622 -0.08327 -0.05563 -0.03640 -0.03013 -0.00936 0.00318 0.01353 0.01966 0.02118 0.03133 0.05198 0.06070 0.06518 0.07530 0.08018 0.08645 0.09702 0.09911 0.10500 0.11315 0.11388 0.12039 0.12478 0.14686 0.15099 0.15558 0.16204 0.16367 0.17001 0.18076 0.18365 0.19214 0.19608 0.19963 0.20378 0.22251 0.22481 0.23657 0.24549 0.25307 0.26075 0.26862 0.27620 0.28449 0.28966 0.29890 0.30499 0.31390 0.31885 0.32940 0.33445 0.33791 0.35666 0.37156 0.37500 0.39112 0.39642 0.42009 0.42528 0.43688 0.45059 0.45737 0.47024 0.47458 0.49099 0.49849 0.51674 0.54355 0.54694 0.57228 0.58842 0.60320 0.61523 0.64132 0.67880 0.68891 0.70901 0.72163 0.73528 0.74745 0.75504 0.76006 0.76545 0.77442 0.78628 0.79247 0.79857 0.81004 0.83602 0.85907 0.88056 0.88972 0.89991 0.90720 0.92640 0.94050 0.95643 0.96268 0.97066 0.97911 0.98340 0.99998 1.01536 1.02471 1.03064 1.03365 1.05679 1.05932 1.07911 1.08911 1.10020 1.10790 1.11413 1.12450 1.13374 1.14798 1.15706 1.16919 1.16976 1.18419 1.19774 1.20736 1.21553 1.25233 1.29548 1.30075 1.39181 1.40230 1.43837 1.45205 1.51905 1.57898 1.80464 1.83231 1.85161 1.88275 1.89385 1.92316 2.13521 2.16268 2.22045 22.20981 22.23770 22.34795 22.45525 22.52599 22.57338 22.59496 22.64290 22.65504 22.66167 22.67902 31.40715 31.45168 31.48100 52.89068 52.90088 52.90608 52.92140 52.93082 52.93736 53.01066 53.04140 53.05450 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 F F F F F F F F F N N N C C C C C C C C C C C H H H H H H H H H H H H -0.142067 -0.118471 -0.140768 -0.142028 -0.120544 -0.133336 -0.132646 -0.147852 -0.132421 -0.102011 -0.060806 -0.100629 0.373777 0.013922 -0.621470 -0.506928 -0.499892 -0.398471 -0.400487 0.363882 0.364906 -0.389791 0.412088 0.292627 0.285587 0.245640 0.213718 0.204558 0.247574 0.223662 0.205903 0.207005 0.231984 0.189372 0.214415 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 F F F F F F F F F N N N C C C C C C C C C C C -0.142067 -0.118471 -0.140768 -0.142028 -0.120544 -0.133336 -0.132646 -0.147852 -0.132421 -0.102011 -0.060806 -0.100629 0.373777 0.013922 -0.043256 -0.047570 -0.047761 0.031094 0.038502 0.363882 0.364906 0.013996 0.412088 0.00000 -1.42468769e+00 -1.49594840e+00 9.97672399e-01 1.58466651e+02 4.48964966e+00 1.41315754e+02 -2.08340380e+00 -3.02144102e-01 1.17351026e+02 -8.1571 -5.7940 -0.0013 -0.0011 -0.0008 3.7048 37.7883 40.4998 53.5536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7472 40.4201 53.4743 62.1387 67.0122 82.2753 98.4340 108.6519 148.2789 169.1644 175.3657 198.7560 221.0229 234.7933 237.0731 266.1784 273.8300 287.6340 302.6709 315.4223 342.4329 367.3917 383.3233 394.9360 423.9897 439.4997 461.3770 465.5493 480.6059 487.1389 497.9986 524.0453 531.5398 577.9378 597.2123 599.5455 620.0567 651.4683 700.6473 743.6225 766.3838 776.8355 782.2006 798.3438 812.3088 828.1876 845.1544 892.2523 895.8956 926.4665 933.8331 959.9610 963.8133 988.8653 1012.2992 1029.6099 1034.9309 1051.3409 1053.0546 1068.6612 1076.7541 1080.4575 1087.9691 1102.3399 1104.3799 1105.5347 1133.0616 1149.3866 1152.6969 1186.8075 1234.5484 1249.8313 1264.6122 1275.8128 1290.4056 1320.0018 1325.5235 1340.7338 1346.5313 1348.1589 1361.5386 1453.1650 1458.9436 1464.9209 1469.3258 1471.5598 1478.2705 2966.0015 2978.9786 2984.6265 2990.7992 2995.2589 3040.1619 3045.0145 3051.7811 3053.1382 3058.7916 3073.0368 3115.2799 17.5928 9.7525 10.3862 16.0267 5.9079 10.0558 4.7839 3.9152 12.6678 8.0017 6.4468 4.5839 10.4665 4.0230 4.7584 5.6452 6.7944 7.5161 6.5617 3.5593 2.4088 10.9842 3.2891 10.2911 3.0818 4.0179 4.8646 15.9253 12.9956 5.6846 6.6816 4.8009 7.6111 5.4515 4.6822 6.3510 12.0020 14.4045 8.3776 9.7845 4.8873 1.8740 4.1714 6.2609 4.2001 2.5011 2.0960 2.9930 3.6865 1.4286 3.4482 2.4132 2.6048 8.7952 10.5488 10.3180 7.2070 2.4371 8.2032 9.8400 2.7877 3.3019 6.1082 1.7336 5.9833 2.7938 1.8558 2.4290 1.8394 8.0031 2.7647 1.4665 1.3380 1.2623 1.5375 1.4187 1.3421 1.3709 1.4161 1.4823 1.4349 1.0836 1.0900 1.0849 1.0816 1.0799 1.0883 1.0651 1.0638 1.0653 1.0618 1.0612 1.0954 1.0980 1.0719 1.0912 1.1017 1.0965 1.1046 0.0148 0.0094 0.0175 0.0365 0.0156 0.0401 0.0273 0.0272 0.1641 0.1349 0.1168 0.1067 0.3012 0.1307 0.1576 0.2357 0.3002 0.3664 0.3542 0.2086 0.1664 0.8735 0.2847 0.9457 0.3264 0.4573 0.6101 2.0336 1.7686 0.7948 0.9763 0.7768 1.2670 1.0728 0.9839 1.3450 2.7187 3.6019 2.4231 3.1878 1.6913 0.6663 1.5037 2.3511 1.6329 1.0108 0.8821 1.4039 1.7433 0.7225 1.7717 1.3102 1.4256 5.0672 6.3690 6.4445 4.5481 1.5871 5.3596 6.6210 1.9042 2.2711 4.2598 1.2412 4.2996 2.0118 1.4037 1.8907 1.4400 6.6416 2.4826 1.3497 1.2607 1.2106 1.5084 1.4564 1.3894 1.4519 1.5128 1.5874 1.5672 1.3481 1.3669 1.3717 1.3758 1.3778 1.4013 5.5204 5.5622 5.5912 5.5958 5.6093 5.9649 5.9984 5.8816 5.9933 6.0732 6.1009 6.3159 0.1361 0.0445 0.0455 0.0756 0.4301 0.1247 0.2554 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