Gaussian 09 GINC-KIMIK2132 CBGUSER 000052729 EM64L-G09RevD.01 18-May-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 283.16120959999984 0 1 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20043.inp" -scrdir="/scratch/" chk=000052729.chk nprocshared=8 mem=31GB #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 000052729 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 20 20 20 21 21 21 18 18 18 13 19 19 7 11 25 8 10 22 9 23 24 12 14 26 27 28 13 29 30 15 31 32 33 16 34 17 18 17 35 36 20 21 37 38 39 40 41 1.366 1.3659 1.365 1.4314 1.366 1.2234 1.4571 1.4553 1.0198 1.5396 1.5287 1.0981 1.5099 1.0997 1.0986 1.3858 1.3857 1.0945 1.0961 1.094 1.5202 1.0969 1.0946 1.3948 1.0867 1.096 1.0969 1.3949 1.0862 1.3948 1.4914 1.3949 1.0861 1.0864 1.5108 1.5186 1.0951 1.0951 1.0951 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 23 8 8 12 7 7 7 26 26 27 6 6 6 13 13 29 9 9 15 4 4 4 11 11 32 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 4 4 5 19 19 19 21 21 37 20 20 20 39 39 40 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 11 25 25 8 10 22 10 22 22 9 23 24 23 24 24 12 14 14 26 27 28 27 28 28 13 29 30 29 30 30 15 31 31 11 32 33 32 33 33 16 34 34 17 18 18 17 35 35 16 36 36 2 3 15 3 15 15 5 20 20 21 37 38 37 38 38 39 40 41 40 41 41 115.4973 111.0019 110.237 109.8912 109.4738 108.3425 109.0515 112.5565 108.4575 108.9059 113.607 109.8029 110.6457 107.4927 109.951 104.9342 119.3648 119.3119 121.3233 112.7245 112.0646 111.0002 108.7863 104.8465 107.0172 110.6763 110.5744 113.0208 109.4215 106.0815 106.8761 119.3405 120.8364 119.8196 108.7447 106.9218 111.4977 110.4731 112.1793 106.8905 119.3356 121.2336 119.4306 119.9998 120.0005 119.9996 120.001 119.9913 120.0077 119.9998 121.092 118.9082 105.1086 105.5544 113.6247 105.5567 113.5977 112.6233 125.9201 108.8793 125.2006 112.114 108.4436 108.4461 109.2802 109.3578 109.1513 111.046 110.3894 111.043 108.2222 107.7921 108.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 11 11 11 25 25 25 7 7 7 25 25 25 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 23 23 24 24 8 8 14 14 8 8 12 12 6 6 6 29 29 29 30 30 30 9 9 31 31 9 9 34 34 12 12 18 18 12 12 12 17 17 17 14 14 35 35 4 4 4 5 5 5 19 19 19 37 37 37 38 38 38 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 19 19 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 32 33 5 20 8 10 22 8 10 22 13 29 30 13 29 30 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 12 14 12 14 12 14 15 31 15 31 16 34 16 34 4 32 33 4 32 33 4 32 33 17 18 17 18 17 35 17 35 16 36 16 36 1 2 3 1 2 3 15 36 15 36 21 37 38 21 37 38 39 40 41 39 40 41 39 40 41 90.002 -150.7023 -34.2003 -0.0056 179.9746 -176.4181 60.4969 -57.9035 61.5795 -61.5054 -179.9059 179.5753 58.157 -61.6054 -58.2211 -179.6393 60.5983 158.3034 37.9042 -77.4605 -81.1449 158.456 43.0912 39.4204 -80.9788 163.6565 -72.5505 50.5763 170.1702 166.2496 -70.6236 48.9703 45.9423 169.0691 -71.337 89.9943 -90.0662 -148.3113 31.6283 -34.6168 145.3228 179.9406 0.6156 0.0023 -179.3227 -179.9489 0.2182 -0.0106 -179.8435 179.2668 62.2154 -56.9359 -58.6371 -175.6885 65.1601 56.3236 -60.7278 -179.8792 0.0075 179.9305 179.3394 -0.7376 0.0091 -179.9473 179.845 -0.1114 -0.0089 179.9698 -179.9319 0.0469 -179.927 -59.8259 60.1152 -0.0041 120.0971 -119.9619 0.0006 -179.9786 179.9569 -0.0223 179.2252 58.4801 -59.931 -0.7945 -121.5396 120.0493 60.0593 -179.9097 -59.8637 -179.6807 -59.6497 60.3963 -60.2561 59.7749 179.8209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10770 LenP2D= 33654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.95D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00096 0.00194 0.00205 0.00303 0.00378 0.00427 0.00506 0.00741 0.01196 0.01611 0.01764 0.02129 0.02150 0.02162 0.02170 0.02195 0.02239 0.02255 0.02349 0.02382 0.03788 0.03924 0.04098 0.04656 0.04780 0.04895 0.05198 0.05383 0.05442 0.05500 0.05582 0.05653 0.05670 0.05682 0.05744 0.06331 0.08936 0.09108 0.09559 0.10646 0.11020 0.11634 0.12344 0.12436 0.13072 0.13244 0.13944 0.15653 0.15811 0.15960 0.15986 0.15997 0.16001 0.16020 0.16044 0.16078 0.16174 0.17697 0.19938 0.21296 0.21772 0.21924 0.22119 0.22492 0.23161 0.23548 0.23982 0.24346 0.24688 0.24886 0.25038 0.25783 0.26000 0.26619 0.27958 0.28533 0.30032 0.30419 0.30776 0.31245 0.32088 0.33581 0.33758 0.33841 0.33906 0.33992 0.34044 0.34113 0.34151 0.34201 0.34214 0.34232 0.34255 0.34293 0.34335 0.34429 0.34927 0.35254 0.35263 0.35385 0.35668 0.37742 0.37963 0.41907 0.42484 0.43113 0.44747 0.46243 0.46383 0.47546 0.48362 0.48653 0.50887 0.51345 0.51938 0.92626 RFO step: Lambda=-1.19940185D-08. 1 2 3 0.00247612 0.00000313 0.00000000 0.00000148 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 A66 A67 A68 A69 A70 A71 A72 A73 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 2.67690 2.69971 2.67777 2.82070 2.64906 2.36619 2.80766 2.79256 1.94669 2.94550 2.93074 2.09562 2.87067 2.08971 2.09506 2.67357 2.68420 2.08834 2.09341 2.08801 2.91022 2.08757 2.10572 2.67253 2.06991 2.08363 2.08416 2.66760 2.07281 2.67185 2.83582 2.66681 2.06899 2.06785 2.87406 2.90769 2.09081 2.09278 2.08467 2.08671 2.08541 2.03246 2.03855 1.94435 1.95643 1.88420 1.98883 1.85472 1.95688 1.87948 1.89415 1.98403 1.86115 1.89603 1.92664 1.92048 1.87128 2.11908 2.09907 2.06498 1.93314 1.92998 1.94699 1.88602 1.88096 1.88460 1.89817 1.89229 1.99631 1.89532 1.90384 1.87567 2.10395 2.09049 2.08866 1.93796 1.81347 1.91637 1.94797 1.92006 1.92566 2.11372 2.08033 2.08905 2.10832 2.08775 2.08651 2.09944 2.09526 2.08846 2.07595 2.09959 2.10754 1.83979 1.86111 1.97190 1.84010 1.96781 1.97208 2.14907 1.92292 2.21116 1.96949 1.88390 1.87795 1.94632 1.93847 1.84164 1.93720 1.92512 1.93904 1.89490 1.87330 1.89263 1.43646 -2.75035 -0.69075 -0.01290 3.11978 -2.92785 1.16937 -0.91561 1.07614 -1.10983 3.08838 2.68196 0.62411 -1.46833 -1.32768 2.89764 0.80521 2.96541 0.83832 -1.17339 -1.11296 3.04314 1.03143 0.96951 -1.15758 3.11389 -0.98461 1.10574 -3.07980 -3.13146 -1.04111 1.05654 1.07790 -3.11494 -1.01729 1.80942 -1.31978 -2.38344 0.77055 -0.32149 2.83250 -3.12945 0.02526 -0.00002 -3.12849 3.13061 -0.02433 0.00103 3.12927 3.01383 0.99934 -1.14430 -1.21341 3.05528 0.91164 0.82582 -1.18867 2.95088 0.00070 3.10490 3.12919 -0.04979 -0.00273 3.13195 -3.13091 0.00377 -0.00235 -3.12882 -3.10658 0.05013 2.62029 -1.57905 0.50532 -0.55822 1.52562 -2.67319 0.00335 3.12974 -3.13136 -0.00496 3.06589 0.90710 -1.07272 -0.08501 -2.24380 2.05957 1.02163 3.12256 -1.06135 -3.13766 -1.03672 1.06255 -1.08883 1.01211 3.11138 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00018 0.00005 0.00001 0.00006 -0.00003 -0.00005 0.00014 -0.00001 0.00009 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00009 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00007 -0.00003 -0.00010 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00012 -0.00005 0.00013 0.00006 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00010 -0.00001 -0.00016 0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 0.00001 0.00007 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00005 -0.00009 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00005 0.00044 0.00044 0.00055 0.00016 0.00026 0.00053 0.00058 0.00052 0.00044 0.00049 0.00043 -0.00154 -0.00148 -0.00150 -0.00146 -0.00139 -0.00142 0.00025 0.00019 0.00028 0.00022 0.00016 0.00025 0.00025 0.00018 0.00028 0.00023 0.00021 0.00023 0.00030 0.00028 0.00030 0.00029 0.00027 0.00029 -0.00134 -0.00111 -0.00131 -0.00109 -0.00129 -0.00107 0.00027 0.00016 0.00005 -0.00007 -0.00020 -0.00016 0.00002 0.00006 0.00116 0.00114 0.00119 0.00115 0.00114 0.00118 0.00126 0.00125 0.00130 -0.00008 -0.00031 0.00003 -0.00019 -0.00006 0.00004 -0.00010 0.00001 0.00005 0.00004 0.00028 0.00026 0.00068 0.00067 0.00069 0.00046 0.00044 0.00047 0.00003 0.00004 -0.00008 -0.00007 0.00135 0.00148 0.00142 0.00145 0.00158 0.00152 0.00146 0.00142 0.00144 0.00136 0.00132 0.00134 0.00137 0.00134 0.00136 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00005 0.00000 -0.00008 -0.00002 0.00004 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00010 0.00006 -0.00003 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00001 0.00005 0.00003 -0.00003 -0.00011 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00042 0.00048 0.00051 -0.00005 0.00001 0.00064 0.00056 0.00060 0.00059 0.00051 0.00055 -0.00024 -0.00027 -0.00022 -0.00019 -0.00022 -0.00017 0.00025 0.00025 0.00023 0.00026 0.00026 0.00024 0.00027 0.00027 0.00025 0.00036 0.00035 0.00036 0.00029 0.00028 0.00029 0.00031 0.00030 0.00031 -0.00073 -0.00072 -0.00077 -0.00077 -0.00072 -0.00072 0.00006 0.00012 0.00005 0.00011 -0.00003 -0.00003 -0.00003 -0.00003 0.00025 0.00020 0.00015 0.00024 0.00019 0.00014 0.00022 0.00017 0.00011 -0.00001 -0.00014 -0.00007 -0.00020 -0.00004 -0.00009 -0.00004 -0.00009 -0.00006 0.00001 0.00007 0.00014 0.00035 0.00043 0.00037 0.00022 0.00031 0.00024 0.00008 0.00001 0.00013 0.00007 0.00063 0.00065 0.00070 0.00069 0.00072 0.00076 0.00033 0.00033 0.00034 0.00029 0.00029 0.00030 0.00026 0.00026 0.00028 0.00008 -0.00015 0.00005 -0.00001 0.00007 -0.00003 -0.00003 0.00010 -0.00003 0.00012 -0.00002 -0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00010 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00006 -0.00004 0.00002 -0.00002 -0.00005 -0.00006 0.00009 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00001 0.00006 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00010 -0.00002 0.00012 0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00007 0.00005 -0.00017 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00009 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00008 -0.00009 0.00006 0.00000 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 0.00006 0.00086 0.00092 0.00107 0.00011 0.00027 0.00117 0.00113 0.00112 0.00104 0.00100 0.00098 -0.00179 -0.00175 -0.00173 -0.00165 -0.00161 -0.00159 0.00050 0.00044 0.00051 0.00048 0.00042 0.00049 0.00052 0.00046 0.00053 0.00059 0.00056 0.00059 0.00059 0.00056 0.00060 0.00060 0.00057 0.00060 -0.00207 -0.00184 -0.00209 -0.00185 -0.00202 -0.00179 0.00033 0.00028 0.00010 0.00005 -0.00023 -0.00019 0.00000 0.00003 0.00141 0.00134 0.00134 0.00139 0.00133 0.00132 0.00148 0.00142 0.00141 -0.00009 -0.00045 -0.00004 -0.00040 -0.00010 -0.00005 -0.00014 -0.00008 -0.00001 0.00005 0.00035 0.00040 0.00103 0.00110 0.00106 0.00068 0.00075 0.00071 0.00011 0.00005 0.00005 0.00000 0.00198 0.00213 0.00212 0.00215 0.00230 0.00228 0.00179 0.00175 0.00179 0.00165 0.00161 0.00165 0.00163 0.00160 0.00163 2.67698 2.69956 2.67781 2.82069 2.64913 2.36616 2.80762 2.79266 1.94666 2.94562 2.93072 2.09561 2.87062 2.08968 2.09506 2.67357 2.68420 2.08834 2.09341 2.08800 2.91023 2.08758 2.10564 2.67253 2.06992 2.08361 2.08415 2.66760 2.07281 2.67184 2.83581 2.66682 2.06899 2.06784 2.87406 2.90770 2.09083 2.09276 2.08468 2.08670 2.08540 2.03244 2.03864 1.94437 1.95645 1.88418 1.98879 1.85473 1.95694 1.87943 1.89418 1.98402 1.86110 1.89597 1.92673 1.92053 1.87127 2.11907 2.09908 2.06496 1.93307 1.92997 1.94704 1.88604 1.88097 1.88460 1.89813 1.89230 1.99621 1.89530 1.90396 1.87570 2.10397 2.09049 2.08865 1.93789 1.81353 1.91643 1.94802 1.91990 1.92573 2.11372 2.08031 2.08908 2.10832 2.08766 2.08659 2.09945 2.09527 2.08845 2.07594 2.09961 2.10753 1.83986 1.86110 1.97190 1.84010 1.96779 1.97204 2.14906 1.92290 2.21118 1.96950 1.88384 1.87803 1.94623 1.93853 1.84164 1.93724 1.92510 1.93900 1.89486 1.87330 1.89268 1.43732 -2.74943 -0.68968 -0.01280 3.12004 -2.92667 1.17050 -0.91449 1.07718 -1.10883 3.08937 2.68018 0.62236 -1.47005 -1.32933 2.89603 0.80362 2.96591 0.83876 -1.17288 -1.11248 3.04356 1.03192 0.97003 -1.15712 3.11442 -0.98402 1.10629 -3.07921 -3.13086 -1.04055 1.05713 1.07849 -3.11438 -1.01670 1.80735 -1.32161 -2.38552 0.76870 -0.32351 2.83072 -3.12912 0.02554 0.00008 -3.12844 3.13038 -0.02453 0.00103 3.12931 3.01524 1.00069 -1.14296 -1.21202 3.05661 0.91296 0.82731 -1.18725 2.95229 0.00061 3.10445 3.12915 -0.05019 -0.00283 3.13190 -3.13105 0.00369 -0.00236 -3.12878 -3.10623 0.05054 2.62132 -1.57795 0.50638 -0.55754 1.52637 -2.67248 0.00345 3.12979 -3.13131 -0.00496 3.06787 0.90924 -1.07060 -0.08286 -2.24150 2.06185 1.02341 3.12431 -1.05956 -3.13601 -1.03511 1.06420 -1.08719 1.01370 3.11302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.011485 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.172278e-08 Optimization completed on the basis of negligible forces. -- 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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 20 20 20 21 21 21 18 18 18 13 19 19 7 11 25 8 10 22 9 23 24 12 14 26 27 28 13 29 30 15 31 32 33 16 34 17 18 17 35 36 20 21 37 38 39 40 41 1.4166 1.4286 1.417 1.4926 1.4018 1.2521 1.4857 1.4778 1.0301 1.5587 1.5509 1.109 1.5191 1.1058 1.1087 1.4148 1.4204 1.1051 1.1078 1.1049 1.54 1.1047 1.1143 1.4142 1.0954 1.1026 1.1029 1.4116 1.0969 1.4139 1.5007 1.4112 1.0949 1.0943 1.5209 1.5387 1.1064 1.1075 1.1032 1.1042 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 7 7 11 6 6 6 8 8 10 7 7 7 9 9 23 8 8 12 7 7 7 26 26 27 6 6 6 13 13 29 9 9 15 4 4 4 11 11 32 9 9 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 3 4 4 5 19 19 19 21 21 37 20 20 20 39 39 40 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 11 25 25 8 10 22 10 22 22 9 23 24 23 24 24 12 14 14 26 27 28 27 28 28 13 29 30 29 30 30 15 31 31 11 32 33 32 33 33 16 34 34 17 18 18 17 35 35 16 36 36 2 3 15 3 15 15 5 20 20 21 37 38 37 38 38 39 40 41 40 41 41 116.4515 116.8001 111.403 112.0952 107.9567 113.9515 106.2674 112.1208 107.6861 108.5271 113.6768 106.6363 108.6348 110.3883 110.0354 107.2166 121.4141 120.2678 118.3144 110.761 110.5796 111.5541 108.0607 107.7709 107.9794 108.7571 108.4203 114.3803 108.594 109.0818 107.4681 120.5477 119.7764 119.6716 111.0369 103.9041 109.7998 111.6106 110.0114 110.3324 121.1073 119.1943 119.694 120.7981 119.6194 119.5482 120.289 120.0497 119.6601 118.9433 120.2979 120.7531 105.4123 106.6337 112.9815 105.43 112.7474 112.9916 123.1328 110.175 126.69 112.8436 107.9394 107.5986 111.5159 111.0663 105.5181 110.9932 110.3013 111.0986 108.5699 107.3323 108.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 13 13 11 11 11 25 25 25 7 7 7 25 25 25 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 7 7 23 23 24 24 8 8 14 14 8 8 12 12 6 6 6 29 29 29 30 30 30 9 9 31 31 9 9 34 34 12 12 18 18 12 12 12 17 17 17 14 14 35 35 4 4 4 5 5 5 19 19 19 37 37 37 38 38 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 13 19 19 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 32 33 5 20 8 10 22 8 10 22 13 29 30 13 29 30 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 12 14 12 14 12 14 15 31 15 31 16 34 16 34 4 32 33 4 32 33 4 32 33 17 18 17 18 17 35 17 35 16 36 16 36 1 2 3 1 2 3 15 36 15 36 21 37 38 21 37 38 39 40 41 39 40 41 39 40 82.3031 -157.5834 -39.5771 -0.7394 178.75 -167.7532 66.9997 -52.4603 61.6585 -63.5886 176.9514 153.6653 35.7587 -84.129 -76.0706 166.0228 46.1352 169.9053 48.0321 -67.2305 -63.7677 174.3591 59.0965 55.5487 -66.3245 178.4129 -56.414 63.354 -176.4595 -179.4193 -59.6514 60.5352 61.7589 -178.4731 -58.2866 103.6722 -75.6176 -136.5609 44.1493 -18.4199 162.2903 -179.3042 1.4474 -0.001 -179.2494 179.3705 -1.3943 0.059 179.2942 172.68 57.2582 -65.5633 -69.5235 175.0547 52.2332 47.3163 -68.1055 169.073 0.0401 177.8978 179.2893 -2.853 -0.1565 179.4475 -179.388 0.216 -0.1349 -179.2684 -177.9941 2.8724 150.1314 -90.473 28.953 -31.9839 87.4118 -153.1623 0.1917 179.3212 -179.4138 -0.2844 175.6627 51.9731 -61.4622 -4.8705 -128.5601 118.0046 58.535 178.9095 -60.8108 -179.7744 -59.3999 60.8798 -62.3851 57.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.16120959999984 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168935 0.000000 2.174656 2.174599 0.000000 11.502618 10.095554 10.892336 0.000000 11.760005 10.679299 11.478412 2.307303 0.000000 8.292178 7.137591 7.519833 3.688158 4.361761 0.000000 6.873156 5.724453 6.221484 4.799873 5.330830 1.457070 0.000000 6.152895 5.334009 5.316794 6.108401 6.509117 2.447236 1.539554 0.000000 4.791800 4.297666 4.280396 7.298372 7.476120 3.774888 2.551816 1.509884 0.000000 6.726262 5.165644 5.948046 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6.762719 7.413611 8.495122 8.964346 5.068129 5.089140 11.156452 4.467970 4.279430 9.397552 11.644725 13.327752 1.762450 0.000000 14.683231 13.686723 14.057568 4.119747 2.825360 7.178609 7.968681 9.191250 10.114386 8.613004 5.898119 11.344582 5.192484 9.940047 12.291216 11.008931 12.147401 13.600113 2.809002 2.191056 1.103162 7.423921 8.904720 9.842109 7.854129 7.949621 9.310467 9.289917 5.421287 6.170538 11.674561 5.990516 5.027803 9.099945 11.069589 13.016511 3.116826 2.565173 0.000000 15.555183 14.341363 14.799888 4.574643 3.986961 7.938045 8.757632 10.115361 11.080719 9.141310 6.518863 12.204192 5.918396 11.046777 13.181753 12.118715 13.151691 14.394644 3.500140 2.183091 1.104237 8.325691 9.972957 10.665319 8.504176 8.325103 9.748896 9.850399 6.144278 6.486066 12.429074 6.605930 6.062278 10.309728 12.260805 14.026752 2.542526 2.527395 1.792255 0.000000 13.987210 12.781883 13.367307 4.090079 2.910091 6.835446 7.435510 8.820967 9.643514 7.790654 5.457151 10.756934 5.183937 9.521967 11.646535 10.517674 11.545893 12.865570 2.828339 2.192682 1.103553 6.881407 8.745759 9.469437 7.537858 6.979180 8.519734 8.390081 4.853396 5.506948 11.061973 6.077844 5.275803 8.806158 10.626962 12.381292 2.563534 3.114903 1.777682 1.791103 0.000000 0.8271056 0.0746655 0.0727654 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10648 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 234 235 235 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1086.56084846035 -1086.71715736878 -0.156308908437 -1086.85943453986 -0.142277171077 -1085.85640303403 1.003031505828 -1086.91493598294 -1.058532948911 -1087.01403501761 -0.099099034670 -1087.01761702593 -0.003582008319 -1087.01826080754 -0.000643781608 -1087.01830611522 -0.000045307685 -1087.01831379997 -0.000007684741 -1087.01809220597 0.000221593997 -1087.01809234878 -0.000000142812 -1087.01809240260 -0.000000053820 -1087.01809254408 -0.000000141475 -1087.01809256066 -0.000000016584 -1087.01809256122 -0.000000000561 -1087.01809256125 -0.000000000033 -1087.01809256124 0.000000000017 -1087.01809256 18 1.083467349342e+03 -5.813210685991e+03 2.010515587159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04349934e+00 -2.22284237e-01 3.02104514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029534738 0.025168700 -0.018394661 0.020949739 -0.031565122 -0.028291699 -0.015934542 -0.023019995 0.039047534 0.008229958 -0.018006080 0.001754743 -0.015287384 0.037519655 0.010395454 0.012015578 0.017761546 0.003571841 -0.007808382 -0.007624036 0.004686344 -0.003924809 0.005802784 0.006213275 0.024855774 -0.019133251 0.016791734 -0.018910311 -0.004428740 -0.014862689 0.012095766 0.001043619 0.003946608 -0.010962099 -0.010449946 -0.003768966 -0.017504748 0.003517005 0.020972784 -0.001967496 0.017682138 -0.004844604 -0.006384276 0.000287976 -0.005672826 0.000589131 0.010006687 -0.001719731 -0.009972644 0.009237126 -0.006650225 0.015954397 0.020795391 0.006014692 0.028033964 -0.021179266 -0.023243299 0.002061911 0.004852474 -0.002429494 0.003034257 0.005243327 -0.002896087 0.002099154 0.005693601 -0.002288789 0.007895504 0.002704833 -0.000026719 -0.000322092 -0.007707019 0.001226401 -0.001807143 -0.005427034 0.009490462 0.005047959 -0.000880160 -0.002639088 0.001852793 -0.003607103 0.006050741 -0.008203082 -0.001441551 -0.003072072 -0.001424368 0.006516468 -0.001717670 0.000312820 -0.010666920 -0.007536900 0.001312726 -0.005429201 0.002230540 0.001200736 -0.006773477 0.002337737 -0.000380267 0.006804497 -0.001729669 0.005664397 0.002031233 0.003224378 -0.001396847 0.005815290 -0.001265156 -0.005292475 -0.000438192 -0.002541415 -0.001686992 -0.008707799 -0.000902132 0.001619980 -0.008188117 0.002777750 0.001887033 0.004423196 0.002719622 0.004900292 -0.002142831 -0.004140533 -0.002909175 0.003908297 -0.002818219 0.039047534 0.011682131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.04685196498 -1087.04694991545 -0.000097950464 -1087.04691202816 0.000037887290 -1087.04691100929 0.000001018863 -1087.04691274147 -0.000001732182 -1087.04691270270 0.000000038772 -1087.04691275731 -0.000000054603 -1087.04691275981 -0.000000002500 -1087.04691276002 -0.000000000219 -1087.04691276007 -0.000000000044 -1087.04691276 10 1.081890498174e+03 -5.747584742454e+03 1.978894931132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.303284 -24.302817 -24.295651 -18.804682 -18.762128 -13.991781 -10.150542 -10.028642 -9.953781 -9.948651 -9.943133 -9.936911 -9.932893 -9.931149 -9.930024 -9.928932 -9.927098 -9.917387 -9.910614 -9.890688 -9.890051 -1.184661 -1.111599 -1.103160 -1.006109 -0.930007 -0.836406 -0.809776 -0.743486 -0.723245 -0.716142 -0.695648 -0.661601 -0.641093 -0.630474 -0.602402 -0.570810 -0.568129 -0.557565 -0.539330 -0.511815 -0.511172 -0.497708 -0.493351 -0.459788 -0.455227 -0.443565 -0.438671 -0.431828 -0.424820 -0.411716 -0.404381 -0.396152 -0.393049 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13103 0.86124 1.03036 0.91223 1.17648 1.32775 1.40573 0.36451 0.45559 0.50141 1.13104 0.86124 1.03108 0.91339 1.41516 1.33125 1.15788 0.50402 0.45892 0.36428 1.13102 0.86124 1.03001 0.91334 1.40985 1.24356 1.25695 0.50147 0.40332 0.41774 1.13241 0.85928 0.95098 0.89776 1.09097 1.17998 1.14211 0.30372 0.37142 0.33614 1.13253 0.85916 0.97603 0.85708 1.18672 1.06611 1.12380 0.36784 0.27347 0.40629 1.15933 0.83104 0.82863 0.76331 0.89865 1.12786 1.02453 0.09626 0.30216 0.26397 1.17443 0.81413 0.73454 0.55354 0.80504 0.90216 0.85708 0.03499 0.16056 0.06265 1.17426 0.81410 0.72099 0.70266 0.87170 0.92267 0.88454 0.10330 0.24401 0.15670 1.17442 0.81395 0.75762 0.39179 0.89705 0.89740 0.78008 -0.15083 -0.21243 0.12272 1.17425 0.81432 0.72465 0.69306 0.92126 0.88409 0.90261 0.21977 0.16922 0.19878 1.17431 0.81429 0.73380 0.61937 0.80595 0.95036 0.88323 0.01421 0.24645 0.13289 1.17437 0.81391 0.74936 0.59980 0.89550 0.92972 0.79220 0.10735 0.25342 0.22129 1.17447 0.81406 0.75149 0.62020 0.71385 0.98163 0.87367 0.04504 0.18867 0.14011 1.17440 0.81402 0.75426 0.56531 0.91831 0.90673 0.78213 0.18303 0.09628 0.19661 1.17428 0.81405 0.75506 0.39177 0.87537 0.90435 0.85225 -0.07727 -0.13294 0.14904 1.17441 0.81413 0.75576 0.52457 0.89518 0.92627 0.78621 -0.02324 0.15486 0.20495 1.17438 0.81404 0.75281 0.57343 0.93112 0.89235 0.78853 0.14942 0.06085 0.21658 1.17490 0.81367 0.81390 0.37830 0.83420 0.75472 0.68934 0.10553 0.10567 0.08613 1.17470 0.81399 0.81145 0.24057 0.87163 0.79520 0.75258 0.06854 0.07559 0.11348 1.17424 0.81423 0.72598 0.64107 0.86383 0.91710 0.90482 0.13895 0.15956 0.14546 1.17424 0.81442 0.72495 0.68150 0.91763 0.89830 0.89320 0.20762 0.16549 0.18100 0.51828 0.24929 0.50884 0.25168 0.51317 0.28200 0.50610 0.24890 0.51181 0.25658 0.50931 0.29230 0.50945 0.25034 0.51379 0.23848 0.51280 0.28312 0.51240 0.22090 0.51575 0.26644 0.50902 0.24899 0.51469 0.23785 0.51484 0.24819 0.51187 0.22376 0.50692 0.25176 0.50632 0.25029 0.50884 0.25928 0.51067 0.27416 0.50935 0.26468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.166327 -0.168267 -0.168502 -0.264774 -0.249053 -0.295720 -0.099122 -0.594926 0.528228 -0.702024 -0.374868 -0.536906 -0.303206 -0.391083 0.294043 -0.213087 -0.353527 0.243630 0.282271 -0.485229 -0.658348 0.232431 0.239477 0.204839 0.245003 0.231606 0.198383 0.240211 0.247735 0.204080 0.266696 0.217808 0.241989 0.247460 0.236979 0.264360 0.241326 0.243390 0.231880 0.215174 0.225971 0.00000 1.47186601e+00 -8.26230248e-02 1.98600171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7411 -0.2100 0.5048 3.7808 -142.1566 -121.0495 -123.9615 -17.2935 -1.5684 -3.4562 -13.1007 8.0064 5.0944 -17.2935 -1.5684 -3.4562 249.0974 16.5340 -19.3314 -44.5939 24.0569 -32.5914 1.8421 -5.0921 -5.5125 21.1656 -15325.7820 -1005.9617 -743.7855 -371.6079 56.0840 -75.3282 53.4718 236.9984 66.0996 -2840.2783 -2676.8176 -295.5092 28.7991 116.8934 -20.3437 0 -1087.0469128 8.991E-9 6.759E-6 -9.7400645,5.9525326,3.7875319,-12.8573144,-1.1660811,-2.5695949 C01 [X(C15H20F3N1O2)] 1.471866 -0.082623 0.1986002 @ -0.000013007 0.000011199 0.000000899 0.000002044 0.000012625 0.000013264 0.000004487 0.000000993 0.000001332 -0.000018110 -0.000015386 -0.000007965 0.000000179 -0.000006637 0.000000047 -0.000006869 -0.000010304 0.000006309 0.000000989 0.000001978 -0.000001451 -0.000006991 0.000006685 0.000007743 0.000005988 0.000000743 0.000001055 -0.000004065 -0.000001454 -0.000003213 0.000015294 -0.000000979 -0.000002971 -0.000004453 -0.000007038 -0.000010379 0.000013150 -0.000000645 0.000011159 -0.000002338 0.000002646 0.000006213 -0.000006012 0.000012409 0.000022277 0.000003979 0.000000840 0.000003548 0.000000555 0.000000529 -0.000006057 0.000011107 -0.000023573 -0.000019329 0.000007751 0.000018838 -0.000006404 0.000000969 -0.000000901 -0.000003794 -0.000000650 -0.000000140 -0.000001647 0.000000389 -0.000001523 -0.000001005 0.000004467 -0.000004552 -0.000003230 0.000001412 0.000001082 0.000002960 -0.000000284 -0.000005908 -0.000013613 0.000000270 0.000003304 0.000000192 -0.000002354 0.000001616 -0.000001642 0.000000421 0.000000605 -0.000000723 0.000000134 -0.000002266 -0.000007780 -0.000003589 0.000002664 0.000004617 -0.000001117 0.000001295 0.000006501 0.000001992 -0.000001115 -0.000002354 -0.000006907 -0.000003253 -0.000004812 0.000002260 -0.000000848 0.000003920 -0.000000109 0.000002419 0.000007212 0.000000828 0.000003683 0.000009931 0.000000423 -0.000000303 -0.000004366 -0.000001360 -0.000002044 -0.000002453 0.000002631 -0.000000806 -0.000000814 -0.000001665 -0.000000137 -0.000003543 -0.000001839 0.000003658 0.000000366 283.16120959999984 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052729 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.16120959999984 0 1 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22637.inp" -scrdir="/scratch/" chk=000052729-Freq.chk nprocshared=8 mem=31GB #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 000052729 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000040 0.156004 0.026614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.818076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.7523844083 250 584 250 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.16120959999984 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263461 0.000000 2.272383 2.264090 0.000000 12.153201 11.092139 11.041189 0.000000 11.991354 11.075256 11.298157 2.334895 0.000000 8.503277 7.621393 7.326783 3.778047 4.425135 0.000000 7.161701 6.242837 6.155248 4.993319 5.190079 1.485747 0.000000 6.206003 5.706385 5.183975 6.184610 6.368606 2.462702 1.558693 0.000000 4.850171 4.535594 4.222967 7.455936 7.331821 3.834693 2.576601 1.519093 0.000000 6.905160 5.544187 5.754561 5.607369 5.993131 2.546279 1.550882 2.579790 3.132123 0.000000 9.673533 8.605335 8.564716 2.500002 3.275016 1.477756 2.524101 3.832949 5.058595 3.166262 0.000000 3.683790 3.293588 2.825963 8.532492 8.572332 4.830881 3.552305 2.559238 1.414793 3.564437 6.063649 0.000000 10.908864 9.998076 9.779678 1.492648 2.766160 2.453370 3.786305 4.812338 6.149718 4.646643 1.540023 7.251343 0.000000 5.047113 5.011961 5.041066 7.811466 7.253998 4.528600 3.295139 2.549591 1.420416 4.014206 5.563238 2.434246 6.571404 0.000000 2.432799 2.439438 2.433319 9.743824 9.574820 6.123977 4.760627 3.857419 2.456749 4.667135 7.278480 1.414242 8.501647 2.807493 0.000000 4.227114 4.502098 4.835536 9.119526 8.416146 5.889797 4.574511 3.853976 2.466199 5.021664 6.868318 2.821016 7.930226 1.411634 2.433478 0.000000 2.839087 3.265975 3.694311 10.017332 9.515919 6.583381 5.191053 4.376192 2.857249 5.305933 7.639071 2.459016 8.811241 2.448213 1.413882 1.411218 0.000000 1.416554 1.428623 1.417012 10.916771 10.893022 7.271539 5.938109 5.077841 3.824777 5.567311 8.421651 2.519892 9.697691 4.307639 1.500652 3.807854 2.518673 0.000000 12.560424 11.517037 11.667280 1.401824 1.252132 4.539013 5.521696 6.771935 7.881348 6.167110 3.207240 9.040395 2.461141 8.002481 10.138430 9.225620 10.232244 11.382196 0.000000 13.924095 12.762292 13.002451 2.397671 2.481247 5.923748 6.902666 8.217012 9.318583 7.372022 4.517313 10.431227 3.788550 9.448789 11.518271 10.637250 11.622367 12.720249 1.520889 0.000000 14.541987 13.395825 13.822248 3.772519 2.897871 6.966108 7.756799 9.086769 10.034904 8.223565 5.580557 11.187457 5.007636 9.972437 12.158841 11.051927 12.106347 13.400770 2.549043 1.538682 0.000000 7.344577 6.491546 6.662026 4.982658 4.676310 2.088131 1.108954 2.170151 2.768918 2.174395 2.688258 3.923839 3.892827 2.981771 4.921838 4.212711 5.052127 6.219938 5.227310 6.625537 7.287779 0.000000 6.849661 6.616765 5.962144 6.018044 6.094193 2.561620 2.153909 1.105828 2.168170 3.502097 3.913963 3.365815 4.576578 2.760530 4.553805 4.129055 4.871382 5.851640 6.568230 8.063475 8.920395 2.496725 0.000000 6.240472 5.704125 4.853741 6.500164 7.034389 2.752015 2.182426 1.108656 2.165813 2.802174 4.190978 2.665830 5.115093 3.444100 4.069729 4.619119 4.878727 5.051931 7.275186 8.674750 9.675581 3.082325 1.782616 0.000000 8.613879 7.721009 7.200275 4.121087 5.189067 1.030145 2.094208 2.693365 4.157282 2.815286 2.095275 4.953015 2.817639 5.083491 6.327531 6.431049 6.972762 7.344160 5.112320 6.410093 7.589255 2.968376 2.859138 2.549082 0.000000 7.821569 6.304824 6.732389 5.095934 5.497687 2.800005 2.200345 3.540550 4.134803 1.105100 2.863366 4.614241 4.395869 4.838043 5.624720 5.812030 6.164759 6.490205 5.576105 6.647706 7.461443 2.532208 4.334389 3.811099 3.159835 0.000000 6.940414 5.539576 5.464751 5.964221 6.705994 2.850476 2.200055 2.834458 3.510427 1.107786 3.605634 3.655308 4.975266 4.649338 4.852364 5.641149 5.735458 5.547806 6.724453 7.884513 8.873743 3.101229 3.797290 2.602947 2.703617 1.790953 0.000000 6.046660 4.590791 5.106873 6.572757 6.701206 3.498370 2.210248 2.855162 2.827050 1.104930 4.140255 3.015048 5.630023 3.594385 3.883402 4.352256 4.483069 4.734733 7.000768 8.199979 8.923020 2.521505 3.865539 3.182321 3.828491 1.785351 1.789892 0.000000 9.580431 8.506297 8.706255 2.812863 2.748861 2.106131 2.614375 4.025671 5.011908 3.249560 1.104694 6.093108 2.162625 5.263909 7.172220 6.484214 7.352849 8.382478 3.014112 4.349375 5.147155 2.319707 4.113744 4.622341 2.975613 2.828768 3.975481 4.026352 0.000000 9.983732 8.700640 8.743723 2.648549 3.832910 2.187436 3.051738 4.438961 5.620251 3.157644 1.114297 6.440703 2.176083 6.259174 7.656110 7.505032 8.137256 8.665903 3.479584 4.519194 5.661253 3.369146 4.721062 4.626159 2.450543 2.589922 3.424461 4.175813 1.789137 0.000000 4.009689 3.381398 2.493463 8.565297 8.893699 4.835071 3.716003 2.772326 2.177301 3.502529 6.101688 1.095350 7.287561 3.431479 2.175675 3.916250 3.446281 2.721684 9.220749 10.573039 11.446427 4.348612 3.669954 2.435070 4.736912 4.571903 3.256054 3.108465 6.302834 6.343578 0.000000 11.148016 10.274206 9.841663 2.057841 3.779510 2.705524 4.178616 5.002316 6.453207 4.995684 2.199586 7.464242 1.102608 7.044108 8.791007 8.437392 9.232457 9.915970 3.298242 4.429569 5.786034 4.529758 4.744515 5.080533 2.660462 4.854398 5.091616 6.045377 3.093247 2.587009 7.363872 0.000000 10.886652 10.169478 9.919225 2.135331 2.501849 2.748961 3.944576 4.779254 6.045887 5.074965 2.179564 7.274618 1.102892 6.276208 8.468454 7.628625 8.634717 9.760974 2.616822 4.061717 5.077312 3.854596 4.323631 5.231104 3.282810 4.954599 5.520288 5.958837 2.447979 3.087422 7.442280 1.810301 0.000000 6.113252 6.076464 6.107896 7.222468 6.461262 4.267781 3.253559 2.744259 2.177308 4.273942 5.169036 3.428095 6.015340 1.096886 3.904328 2.174840 3.438976 5.404523 7.301097 8.761468 9.219048 2.690859 2.604436 3.785349 4.963866 4.958165 5.022932 4.054429 4.776534 5.998458 4.338924 6.570703 5.577582 0.000000 4.884202 5.317074 5.802077 9.561946 8.605384 6.584020 5.331349 4.725780 3.455201 5.862967 7.448132 3.915843 8.433527 2.176993 3.427152 1.094863 2.172429 4.688319 9.522373 10.912955 11.191168 4.789186 4.848281 5.577843 7.220566 6.552750 6.579175 5.203953 6.944584 8.146338 5.011058 9.023230 8.029120 2.503257 0.000000 2.531404 3.344308 4.037069 11.041800 10.445817 7.659674 6.252076 5.470422 3.951436 6.288987 8.677820 3.449640 9.863382 3.443767 2.181176 2.183620 1.094259 2.730485 11.201576 12.572054 12.987264 6.062194 5.944434 5.951573 8.059842 7.100234 6.717477 5.395374 8.341109 9.158874 4.347215 10.310551 9.670065 4.347197 2.512581 0.000000 13.907159 12.595827 12.888630 2.575387 3.200753 5.975116 6.924598 8.320643 9.427518 7.171136 4.515439 10.435774 4.010550 9.674511 11.536393 10.853125 11.737373 12.651792 2.138654 1.106409 2.200099 6.749344 8.301874 8.694896 6.371272 6.349180 7.605012 8.012965 4.435450 4.244848 10.494193 4.561240 4.541475 9.089746 11.203175 12.688294 0.000000 14.625148 13.527585 13.620782 2.643933 3.146089 6.385796 7.513385 8.734055 9.929594 8.071086 5.058106 11.059790 4.045897 10.107907 12.205631 11.350486 12.348921 13.415386 2.134959 1.107453 2.195223 7.321040 8.493795 9.120556 6.762719 7.413611 8.495121 8.964346 5.068129 5.089140 11.156451 4.467970 4.279431 9.397552 11.644725 13.327752 1.762450 0.000000 14.683231 13.686724 14.057568 4.119747 2.825361 7.178609 7.968681 9.191250 10.114386 8.613004 5.898119 11.344582 5.192484 9.940048 12.291216 11.008931 12.147402 13.600113 2.809002 2.191057 1.103162 7.423921 8.904721 9.842109 7.854129 7.949621 9.310467 9.289918 5.421287 6.170539 11.674561 5.990516 5.027803 9.099945 11.069589 13.016511 3.116826 2.565172 0.000000 15.555184 14.341364 14.799888 4.574644 3.986961 7.938044 8.757631 10.115361 11.080718 9.141310 6.518864 12.204192 5.918395 11.046777 13.181753 12.118715 13.151691 14.394644 3.500140 2.183091 1.104238 8.325690 9.972957 10.665319 8.504176 8.325103 9.748896 9.850399 6.144277 6.486066 12.429073 6.605930 6.062278 10.309727 12.260805 14.026752 2.542525 2.527394 1.792254 0.000000 13.987211 12.781883 13.367307 4.090080 2.910091 6.835446 7.435509 8.820968 9.643513 7.790655 5.457152 10.756935 5.183937 9.521967 11.646535 10.517674 11.545894 12.865571 2.828340 2.192683 1.103553 6.881407 8.745760 9.469437 7.537859 6.979181 8.519734 8.390081 4.853396 5.506949 11.061973 6.077844 5.275803 8.806158 10.626962 12.381292 2.563535 3.114903 1.777682 1.791103 0.000000 C15H20F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.16120959999984 AuxInfo=1/0/N:21,10,20,16,14,17,11,13,8,12,7,9,15,19,18,1,2,3,6,5,4/E:(16,17,18)/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,20.1/rA:41FFFOO1NCCC3CCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s6;s9;s4s11;s9;s12;s14;s15s16;s1s2s3s15;s4s5;s19;s20;s7;s8;s8;s6;s10;s10;s10;s11;s11;s12;s13;s13;s14;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8271055 0.0746655 0.0727654 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= 13861 NPrTT= 70626 LenC2= 10648 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1086.60015538737 -1086.74576453533 -0.145609147958 -1086.86111937428 -0.115354838958 -1085.92687574311 0.934243631179 -1086.95412118444 -1.027245441334 -1087.03257998846 -0.078458804025 -1087.04577689813 -0.013196909668 -1087.04663065054 -0.000853752405 -1087.04668511695 -0.000054466416 -1087.04669598949 -0.000010872538 -1087.04694889810 -0.000252908611 -1087.04694896548 -0.000000067381 -1087.04694907964 -0.000000114157 -1087.04694920819 -0.000000128551 -1087.04694923513 -0.000000026937 -1087.04694923561 -0.000000000483 -1087.04694923567 -0.000000000061 -1087.04694923569 -0.000000000016 -1087.04694924 18 1.081890390023e+03 -5.747584771084e+03 1.978895047418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 4160749568 MDV= 3668328521 LenX= 3668328521 LenY= 3668265580 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129716. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.78D+02 8.60D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.05D+02 2.72D+00. 123 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.56D-01 4.85D-02. 123 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.68D-04 1.61D-03. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.77D-08 1.26D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.72D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 5.90D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.448 3.776 171.136 7.605 0.982 126.115 333.655 11.119 344.200 28.318 2.039 207.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2193.300S 2017-05-18T08:05:39.000+02:00 -24.30328 -24.30281 -24.29565 -18.80468 -18.76211 -13.99177 -10.15054 -10.02864 -9.95378 -9.94865 -9.94314 -9.93692 -9.93289 -9.93115 -9.93003 -9.92893 -9.92710 -9.91738 -9.91062 -9.89069 -9.89005 -1.18466 -1.11160 -1.10316 -1.00611 -0.93001 -0.83641 -0.80978 -0.74349 -0.72325 -0.71614 -0.69565 -0.66160 -0.64109 -0.63047 -0.60240 -0.57081 -0.56813 -0.55757 -0.53933 -0.51181 -0.51117 -0.49771 -0.49335 -0.45979 -0.45523 -0.44357 -0.43867 -0.43183 -0.42482 -0.41172 -0.40438 -0.39615 -0.39305 -0.38684 -0.38582 -0.38151 -0.37439 -0.36825 -0.36159 -0.35903 -0.35537 -0.34822 -0.34395 -0.34050 -0.33930 -0.33702 -0.33196 -0.32446 -0.32142 -0.31854 -0.31237 -0.30580 -0.30401 -0.29334 -0.25779 -0.25289 -0.24118 -0.22898 -0.18142 -0.07794 -0.05885 -0.04641 0.03335 0.03742 0.03872 0.04438 0.07139 0.07752 0.08508 0.09034 0.09350 0.09940 0.10844 0.11380 0.11558 0.11966 0.12247 0.13266 0.13817 0.14095 0.14872 0.15187 0.15901 0.16067 0.16452 0.16621 0.17091 0.17799 0.18332 0.18632 0.19025 0.19254 0.19435 0.20041 0.20658 0.21297 0.21442 0.22401 0.23402 0.24098 0.24812 0.25597 0.26415 0.26776 0.26967 0.27553 0.27888 0.28371 0.28724 0.29537 0.30429 0.30782 0.32201 0.32604 0.33639 0.34256 0.34609 0.35040 0.35792 0.36128 0.36863 0.37555 0.37962 0.38199 0.39355 0.39759 0.40307 0.41305 0.42041 0.42637 0.43351 0.43966 0.45297 0.45646 0.46484 0.47769 0.50063 0.50634 0.51467 0.52428 0.54787 0.55575 0.58423 0.60673 0.60949 0.62375 0.63949 0.65110 0.65398 0.68027 0.70951 0.71191 0.75044 0.75488 0.76038 0.77301 0.78233 0.79962 0.81778 0.82724 0.85517 0.85891 0.87087 0.88835 0.89087 0.90130 0.90729 0.91812 0.92359 0.93795 0.95349 0.97135 0.97978 0.99618 0.99889 1.01883 1.02359 1.03082 1.05638 1.06531 1.07016 1.07546 1.07801 1.08376 1.09431 1.09518 1.10904 1.11601 1.12778 1.13828 1.17289 1.17676 1.18424 1.20646 1.21822 1.24106 1.28145 1.30379 1.34921 1.36233 1.38944 1.46590 1.54315 1.66553 1.71705 1.80482 1.84852 2.17428 22.25472 22.38033 22.40468 22.48484 22.52311 22.54374 22.55832 22.56474 22.61083 22.62860 22.64296 22.64700 22.66673 22.69329 22.76559 31.50827 41.50820 41.53390 52.91308 52.93231 53.06020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.166340 -0.168288 -0.168507 -0.264794 -0.249069 -0.295807 -0.099129 -0.594921 0.528145 -0.702112 -0.374730 -0.536861 -0.303160 -0.391034 0.293815 -0.213119 -0.353287 0.243705 0.282288 -0.485171 -0.658352 0.232459 0.239502 0.204860 0.245001 0.231607 0.198413 0.240229 0.247679 0.204056 0.266687 0.217804 0.241961 0.247452 0.236999 0.264317 0.241305 0.243377 0.231877 0.215174 0.225971 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 F F F O O N C C C C C C C C C C C C C C C -0.166340 -0.168288 -0.168507 -0.264794 -0.249069 -0.050806 0.133329 -0.150559 0.528145 -0.031863 0.077004 -0.270174 0.156605 -0.143582 0.293815 0.023880 -0.088970 0.243705 0.282288 -0.000490 0.014670 0.00000 -1.46525600e+00 -1.79712834e-01 -1.84127335e-01 2.33448396e+02 3.77593389e+00 1.71136314e+02 7.60494293e+00 9.81815001e-01 1.26115101e+02 -2.0762 -0.0007 0.0008 0.0010 3.0323 5.9236 11.6785 13.4374 15.2371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5212 13.1407 15.1560 18.6605 29.2045 42.2813 44.6749 73.4365 83.2462 102.1168 124.6438 151.9516 171.0066 181.7992 196.1861 216.3993 231.3334 247.5408 286.3340 297.6672 303.7933 315.1814 333.8654 368.0822 390.4188 422.0894 428.3542 448.6853 500.4550 504.6174 522.6765 552.5255 581.8630 608.7014 621.6580 637.3500 663.5302 700.4292 710.4909 781.4749 792.7564 803.8572 819.0156 839.4405 852.7826 897.7239 914.1013 921.0574 932.4756 934.9346 981.9843 989.5724 993.1784 1013.5799 1014.2307 1032.6017 1039.6772 1060.9383 1068.2019 1082.6473 1085.3635 1105.2504 1119.3099 1130.5094 1132.4827 1166.5444 1188.2406 1199.8402 1201.6044 1224.8690 1242.3930 1277.9689 1291.8505 1300.6596 1309.9986 1315.4836 1325.1167 1336.9480 1348.1375 1379.9120 1383.7407 1389.3203 1399.2748 1440.0888 1443.6123 1448.3509 1457.7215 1466.5627 1471.1155 1474.1307 1479.0359 1480.5982 1481.8796 1490.6198 1598.9904 1619.2783 1645.8841 2916.4979 2970.0565 2977.8380 2990.7469 2998.0207 3000.7391 3035.7460 3046.3696 3049.7419 3050.1471 3067.3110 3078.0972 3096.8310 3103.4149 3114.8347 3127.3192 3148.8774 3151.8454 3172.7028 3427.0204 9.9392 7.2689 4.3298 2.0496 5.3903 5.2422 3.1877 3.7102 3.6225 2.8041 6.6452 4.1756 2.7228 1.3150 3.4230 1.7386 1.7883 3.2252 4.0581 4.0294 5.9240 4.1130 7.2871 3.0983 4.3353 2.9895 2.9030 4.0874 3.9679 3.8179 7.5488 3.0018 4.5722 11.5233 3.7249 5.3077 1.5823 3.9248 2.6353 1.8978 1.3549 1.7740 1.7533 2.0304 3.4661 1.4388 2.2165 2.2434 1.6227 1.9818 9.0563 6.0418 1.3780 6.1131 1.7862 2.1190 2.0295 3.4569 2.4830 2.9933 1.6591 1.8691 2.8596 2.4513 2.2998 2.3194 1.1178 1.3821 1.7909 1.3505 1.1761 1.2102 1.8526 1.7155 1.3184 1.4077 1.2817 1.5895 1.3994 1.2900 1.2918 7.5958 1.2128 2.8003 1.0998 1.1174 1.1625 1.0694 1.0394 1.2384 1.1337 1.0514 1.8518 1.0794 6.1048 6.2628 8.8324 1.0693 1.0373 1.0683 1.0769 1.0495 1.0478 1.0583 1.0983 1.0996 1.0898 1.0983 1.0994 1.1003 1.1003 1.1100 1.0887 1.0920 1.0916 1.0983 1.0738 0.0008 0.0007 0.0006 0.0004 0.0027 0.0055 0.0037 0.0118 0.0148 0.0172 0.0608 0.0568 0.0469 0.0256 0.0776 0.0480 0.0564 0.1164 0.1960 0.2104 0.3221 0.2407 0.4786 0.2473 0.3893 0.3138 0.3138 0.4848 0.5855 0.5728 1.2151 0.5399 0.9121 2.5156 0.8481 1.2703 0.4105 1.1345 0.7838 0.6829 0.5017 0.6754 0.6929 0.8430 1.4851 0.6832 1.0912 1.1213 0.8313 1.0207 5.1453 3.4858 0.8008 3.7002 1.0825 1.3312 1.2925 2.2925 1.6693 2.0672 1.1515 1.3453 2.1109 1.8458 1.7378 1.8597 0.9299 1.1723 1.5235 1.1938 1.0696 1.1646 1.8216 1.7099 1.3330 1.4352 1.3260 1.6739 1.4985 1.4472 1.4574 8.6383 1.3991 3.4217 1.3504 1.3811 1.4554 1.3552 1.3254 1.5856 1.4612 1.3580 2.3959 1.4131 9.1963 9.6752 14.0969 5.3587 5.3912 5.5817 5.6752 5.5577 5.5589 5.7464 6.0055 6.0259 5.9736 6.0883 6.1370 6.2174 6.2436 6.3453 6.2735 6.3793 6.3893 6.5137 7.4305 0.4383 0.9290 0.3467 0.3798 1.1716 1.0177 0.5661 0.6308 2.3752 1.2078 0.2266 0.3040 0.9873 0.2323 2.7294 1.0865 0.4108 1.3600 1.3864 23.8982 0.3922 11.2434 3.2605 3.4290 2.0723 3.6954 2.4301 0.4091 4.1598 15.9011 0.7881 9.2820 5.4046 18.7164 11.3847 8.3605 65.4505 12.5982 18.1032 10.8107 17.0396 49.2875 16.7056 0.1851 38.3578 13.4286 22.3092 15.6655 31.9964 9.3497 196.2069 5.0503 1.6442 150.4572 57.5114 41.8578 30.9245 26.7183 72.0620 66.8043 1.6320 8.9680 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