Gaussian 09 GINC-KIMIK2027 CBGUSER 000129764 EM64L-G09RevD.01 5-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 390.17861279999977 0 1 AuxInfo=1/0/N:26,28,18,16,22,20,24,12,13,19,17,27,15,14,21,25,23,1,2,3,4,11,9,10,6,8,5,7/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1,26.1/rA:41FFFFOO1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s13;s12;s12;s5s14;s13;s1s15;s16s17;s6s11s15;s18s19;s2s3s4s14;s11;s7s8s11;s5;s9s10s24;s7;s16;s18;s20;s22;s24;s24;s26;s26;s26;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10262.inp" -scrdir="/scratch/" chk=000129764.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129764 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 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 22 24 24 24 26 26 26 28 28 28 19 23 23 23 17 26 21 25 28 25 27 41 27 21 24 25 13 15 16 14 18 17 23 19 21 20 29 20 22 30 22 31 32 27 33 34 35 36 37 38 39 40 1.3409 1.3627 1.3626 1.3618 1.363 1.426 1.239 1.3688 1.432 1.2305 1.3533 0.981 1.2249 1.4267 1.4581 1.4222 1.4152 1.4044 1.4044 1.4043 1.4045 1.3951 1.4997 1.3951 1.4603 1.3952 1.0873 1.3917 1.3951 1.0733 1.3918 1.0868 1.0865 1.5071 1.0951 1.092 1.0953 1.094 1.0934 1.094 1.094 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 25 27 21 21 24 13 13 15 12 12 14 13 13 17 12 12 19 12 12 20 5 5 14 13 13 22 1 1 15 16 16 17 6 6 11 18 18 19 2 2 2 3 3 4 11 11 11 27 27 33 7 7 8 5 5 5 35 35 36 9 9 10 7 7 7 38 38 39 5 7 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 26 28 41 24 25 25 15 16 16 14 18 18 17 23 23 19 21 21 20 29 29 14 20 20 22 30 30 15 22 22 17 31 31 11 15 15 19 32 32 3 4 14 4 14 14 27 33 34 33 34 34 8 11 11 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 117.0004 116.2488 111.9918 122.2418 122.2408 115.5174 119.2782 119.2758 121.4461 119.279 119.2751 121.446 120.6778 121.2841 118.0381 120.6767 122.2464 117.0768 120.672 121.6729 117.6551 120.9504 119.0034 120.0462 120.6767 129.4476 109.8756 120.6369 119.3194 120.0436 120.0492 119.5356 120.4151 123.0791 118.0612 118.8597 120.0497 120.2027 119.7476 105.4689 105.904 113.3119 105.9184 113.2768 112.3042 112.9136 109.776 110.6119 107.5376 107.9013 107.9271 123.0505 113.0115 123.9094 112.5489 108.9384 108.4357 109.1649 108.9499 108.7327 123.2167 113.5646 123.2187 110.2192 110.223 108.0782 110.7895 108.7281 108.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 17 17 17 28 28 25 25 25 41 41 24 24 25 25 21 21 21 25 25 25 21 21 24 24 15 15 16 16 13 13 16 16 13 13 15 15 12 12 18 18 12 12 14 14 13 13 23 23 13 13 13 17 17 17 12 12 21 21 12 12 19 19 12 12 29 29 5 5 14 14 13 13 30 30 1 1 15 15 11 11 33 33 34 34 5 5 5 5 5 7 7 7 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 17 17 26 26 26 25 25 28 28 28 27 27 21 21 21 21 24 24 24 24 24 24 25 25 25 25 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 27 27 14 20 35 36 37 8 11 38 39 40 10 24 6 15 6 15 27 33 34 27 33 34 7 8 7 8 14 18 14 18 19 21 19 21 20 29 20 29 17 23 17 23 22 30 22 30 5 20 5 20 2 3 4 2 3 4 1 22 1 22 6 11 6 11 17 31 17 31 16 31 16 31 19 32 19 32 18 32 18 32 9 10 9 10 9 10 -89.9983 89.9617 24.1128 -97.1039 144.7136 -0.0143 -178.1403 61.2973 -61.3028 179.993 0.1631 -179.9136 -179.9985 -0.0879 0.0102 179.9208 90.0044 -150.0202 -31.0275 -90.0038 29.9716 148.9644 -1.8893 -179.9966 178.1189 0.0116 179.9933 -0.0147 0.0036 179.9956 0.0138 -179.9567 -179.9967 0.0327 0.0115 -179.9769 -179.9779 0.0336 -0.0174 -179.9621 179.9907 0.046 0.0022 -179.9552 179.9941 0.0367 179.9757 0.0162 -0.0778 179.9626 -0.0095 120.0919 -119.962 -179.9556 -59.8543 60.0918 179.992 -0.0003 -0.0359 179.9717 -90.0747 90.0101 89.9537 -89.9615 -0.013 179.976 179.9759 -0.0351 -179.9612 0.0499 -0.0009 -179.9898 0.0113 179.991 179.9764 -0.044 179.9952 0.0154 -0.0123 -179.9921 0.5617 -179.5149 -120.691 59.2323 123.1213 -56.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 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= 18915 NPrTT= 99417 LenC2= 15378 LenP2D= 47926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00209 0.00402 0.00666 0.01127 0.01260 0.01272 0.01421 0.01539 0.01649 0.01702 0.01740 0.01937 0.02009 0.02024 0.02080 0.02094 0.02112 0.02120 0.02164 0.02169 0.02182 0.02203 0.02229 0.02333 0.02868 0.02928 0.03936 0.04899 0.05755 0.06490 0.06658 0.09905 0.10116 0.10226 0.10466 0.10724 0.10814 0.11467 0.13274 0.14099 0.15761 0.15927 0.15980 0.16003 0.16011 0.16025 0.16044 0.16087 0.16121 0.16532 0.21251 0.22318 0.22505 0.22668 0.23982 0.24310 0.24446 0.24783 0.24869 0.24909 0.24946 0.24993 0.25016 0.25025 0.25060 0.25157 0.25290 0.25522 0.26390 0.28240 0.31338 0.31783 0.33014 0.33357 0.34202 0.34245 0.34314 0.34353 0.34357 0.34433 0.34469 0.34709 0.34767 0.35182 0.35226 0.35324 0.37029 0.37140 0.37620 0.39101 0.40212 0.41321 0.42024 0.42219 0.42642 0.43975 0.44237 0.45193 0.45606 0.45738 0.45902 0.46688 0.48584 0.49420 0.49887 0.51222 0.51321 0.52877 0.54017 0.55330 0.56121 0.61005 0.86847 0.90245 0.92736 1.16500 RFO step: Lambda=-2.69358727D-07. 1 2 3 0.00168420 0.00000127 0.00000000 0.00000107 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.66483 2.68444 2.68489 2.68622 2.62166 2.77529 2.37645 2.59080 2.80326 2.36782 2.62543 1.88011 2.35885 2.69250 2.79268 2.71040 2.75468 2.73686 2.70271 2.73754 2.72654 2.68276 2.86084 2.62888 2.86255 2.62270 2.06462 2.69682 2.63148 2.05400 2.67078 2.06461 2.06617 2.89101 2.09141 2.07679 2.09000 2.09011 2.07633 2.08332 2.08364 2.07505 2.08405 2.00934 1.91777 2.12852 2.15012 1.99658 2.10343 2.08161 2.09808 2.07137 2.04907 2.16273 2.08861 2.18651 2.00806 2.05831 2.10343 2.11685 2.11833 2.08227 2.08224 2.03767 2.13795 2.10756 2.12217 2.09906 2.06194 2.08211 2.05046 2.15042 2.09877 2.08882 2.09557 2.14337 2.10777 2.03054 2.08256 2.11859 2.08204 1.81866 1.82218 2.02086 1.85680 1.96382 1.96600 2.01482 1.87988 1.92867 1.86691 1.88115 1.88806 2.18721 1.95394 2.14124 1.94062 1.94094 1.82220 1.92538 1.91618 1.91597 2.15822 1.95652 2.16701 1.92050 1.92136 1.81987 1.91300 1.94636 1.94110 3.13494 -0.00757 1.08096 -1.07202 -3.13708 -0.08446 3.09919 1.05043 -1.05983 3.13978 0.05499 3.14095 2.78280 -0.30024 -0.21579 2.98435 1.84046 -2.35856 -0.29955 -1.43246 0.65170 2.71072 -0.57237 2.61000 2.70239 -0.39842 3.11744 -0.03058 -0.01206 3.12310 0.02784 3.06790 -3.12595 -0.08589 0.00198 -3.11113 -3.12756 0.04251 0.01764 -3.12193 -3.11708 0.02655 0.01260 -3.12333 -3.13579 0.01147 3.12736 -0.01333 -0.01606 3.12643 0.02196 2.11089 -2.07344 -3.11768 -1.02876 1.07010 3.11284 -0.00673 0.07360 -3.04597 -0.96151 2.12281 2.07510 -1.12377 0.00269 -3.13142 3.11580 -0.01831 -3.13760 -0.00352 0.00304 3.13712 0.00785 -3.13276 -3.13929 0.00329 -3.13111 0.00952 -0.01116 3.12947 0.55917 -2.63839 -1.53212 1.55351 2.72426 -0.47330 -0.00001 -0.00003 0.00016 -0.00013 0.00003 -0.00006 -0.00003 -0.00001 -0.00003 -0.00008 0.00003 0.00000 -0.00007 0.00010 0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 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-0.00063 0.00002 0.00001 -0.00017 0.00001 -0.00017 0.00145 0.00116 0.00086 0.00057 -0.00083 -0.00090 -0.00107 -0.00021 -0.00028 -0.00045 -0.00008 -0.00027 0.00000 -0.00019 -0.00064 -0.00094 -0.00074 -0.00103 -0.00007 0.00010 0.00005 0.00022 -0.00112 -0.00129 -0.00082 -0.00099 0.00003 0.00004 0.00021 0.00021 -0.00008 -0.00008 0.00010 0.00010 0.00174 0.00203 0.00188 0.00217 0.00159 0.00189 2.66480 2.68422 2.68546 2.68590 2.62164 2.77513 2.37644 2.59071 2.80321 2.36778 2.62546 1.88011 2.35881 2.69256 2.79280 2.71054 2.75473 2.73677 2.70271 2.73757 2.72652 2.68271 2.86071 2.62894 2.86255 2.62268 2.06461 2.69686 2.63149 2.05399 2.67074 2.06463 2.06616 2.89102 2.09137 2.07679 2.09002 2.09013 2.07634 2.08332 2.08366 2.07504 2.08400 2.00947 1.91782 2.12858 2.14999 1.99662 2.10336 2.08160 2.09816 2.07135 2.04907 2.16274 2.08867 2.18633 2.00818 2.05838 2.10365 2.11656 2.11832 2.08220 2.08232 2.03786 2.13784 2.10749 2.12222 2.09911 2.06184 2.08203 2.05056 2.15040 2.09884 2.08887 2.09546 2.14341 2.10781 2.03045 2.08251 2.11854 2.08214 1.81864 1.82224 2.02098 1.85671 1.96365 1.96610 2.01461 1.87970 1.92870 1.86721 1.88111 1.88819 2.18727 1.95385 2.14126 1.94073 1.94090 1.82227 1.92533 1.91605 1.91601 2.15819 1.95638 2.16719 1.92056 1.92129 1.81990 1.91300 1.94637 1.94105 3.13540 -0.00682 1.08151 -1.07145 -3.13658 -0.08542 3.09855 1.04998 -1.06027 3.13939 0.05527 3.14153 2.78264 -0.30010 -0.21571 2.98473 1.83893 -2.35997 -0.30089 -1.43423 0.65006 2.70914 -0.57295 2.60972 2.70202 -0.39849 3.11727 -0.03076 -0.01229 3.12287 0.02814 3.06809 -3.12560 -0.08566 0.00257 -3.11067 -3.12703 0.04292 0.01701 -3.12190 -3.11771 0.02657 0.01262 -3.12350 -3.13577 0.01130 3.12881 -0.01217 -0.01519 3.12701 0.02113 2.10999 -2.07451 -3.11789 -1.02903 1.06965 3.11276 -0.00700 0.07360 -3.04615 -0.96216 2.12187 2.07436 -1.12480 0.00262 -3.13132 3.11586 -0.01808 -3.13872 -0.00481 0.00223 3.13614 0.00788 -3.13272 -3.13908 0.00350 -3.13118 0.00944 -0.01106 3.12957 0.56090 -2.63636 -1.53024 1.55568 2.72585 -0.47141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000029 0.008993 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.864827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 22 24 24 24 26 26 26 28 28 28 19 23 23 23 17 26 21 25 28 25 27 41 27 21 24 25 13 15 16 14 18 17 23 19 21 20 29 20 22 30 22 31 32 27 33 34 35 36 37 38 39 40 1.4102 1.4205 1.4208 1.4215 1.3873 1.4686 1.2576 1.371 1.4834 1.253 1.3893 0.9949 1.2482 1.4248 1.4778 1.4343 1.4577 1.4483 1.4302 1.4486 1.4428 1.4197 1.5139 1.3911 1.5148 1.3879 1.0925 1.4271 1.3925 1.0869 1.4133 1.0925 1.0934 1.5299 1.1067 1.099 1.106 1.106 1.0987 1.1024 1.1026 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 25 27 21 21 24 13 13 15 12 12 14 13 13 17 12 12 19 12 12 20 5 5 14 13 13 22 1 1 15 16 16 17 6 6 11 18 18 19 2 2 2 3 3 4 11 11 11 27 27 33 7 7 8 5 5 5 35 35 36 9 9 10 7 7 7 38 38 39 5 7 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 26 28 41 24 25 25 15 16 16 14 18 18 17 23 23 19 21 21 20 29 29 14 20 20 22 30 30 15 22 22 17 31 31 11 15 15 19 32 32 3 4 14 4 14 14 27 33 34 33 34 34 8 11 11 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 119.4071 115.1265 109.8799 121.9549 123.1926 114.3956 120.5176 119.2676 120.2112 118.6808 117.4029 123.9152 119.6686 125.2781 115.0532 117.9322 120.5177 121.2868 121.3715 119.3054 119.3033 116.7502 122.4958 120.754 121.5915 120.2672 118.1405 119.2959 117.4828 123.2098 120.2507 119.6808 120.0671 122.8059 120.7666 116.3414 119.3218 121.3861 119.292 104.2013 104.4035 115.787 106.3868 112.5183 112.6435 115.4405 107.7091 110.5049 106.9661 107.7819 108.1777 125.3176 111.9528 122.684 111.1893 111.2075 104.4046 110.3162 109.7889 109.7772 123.6568 112.1002 124.1603 110.0366 110.0857 104.2707 109.607 111.5185 111.2166 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 17 17 17 28 28 25 25 25 41 41 24 24 25 25 21 21 21 25 25 25 21 21 24 24 15 15 16 16 13 13 16 16 13 13 15 15 12 12 18 18 12 12 14 14 13 13 23 23 13 13 13 17 17 17 12 12 21 21 12 12 19 19 12 12 29 29 5 5 14 14 13 13 30 30 1 1 15 15 11 11 33 33 34 5 5 5 5 5 7 7 7 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 17 17 26 26 26 25 25 28 28 28 27 27 21 21 21 21 24 24 24 24 24 24 25 25 25 25 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 27 14 20 35 36 37 8 11 38 39 40 10 24 6 15 6 15 27 33 34 27 33 34 7 8 7 8 14 18 14 18 19 21 19 21 20 29 20 29 17 23 17 23 22 30 22 30 5 20 5 20 2 3 4 2 3 4 1 22 1 22 6 11 6 11 17 31 17 31 16 31 16 31 19 32 19 32 18 32 18 32 9 10 9 10 9 179.6187 -0.4337 61.9344 -61.4223 -179.7416 -4.8394 177.5706 60.1851 -60.7236 179.896 3.1506 179.963 159.4427 -17.2025 -12.364 170.9909 105.4507 -135.1356 -17.1627 -82.074 37.3398 155.3126 -32.7942 149.5422 154.8357 -22.8279 178.6163 -1.7521 -0.6912 178.9404 1.5952 175.7776 -179.1038 -4.9214 0.1136 -178.2544 -179.1961 2.4359 1.0105 -178.8732 -178.5954 1.5209 0.7222 -178.9535 -179.6673 0.657 179.1848 -0.7638 -0.92 179.1314 1.2585 120.9449 -118.7994 -178.63 -58.9435 61.3121 178.3526 -0.3858 4.2172 -174.5211 -55.0905 121.6279 118.8943 -64.3873 0.1543 -179.4169 178.5223 -1.0489 -179.7711 -0.2016 0.1745 179.744 0.4497 -179.494 -179.8679 0.1883 -179.3993 0.5457 -0.6395 179.3054 32.0379 -151.1687 -87.7839 89.0096 156.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.17861279999977 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2.325300 2.359681 2.783446 3.670771 0.000000 3.729737 4.424237 4.788042 4.793598 4.238133 3.090918 5.381909 5.846838 5.653503 5.248179 3.628557 0.000000 4.250070 2.970212 3.618909 3.607196 3.723104 4.464968 6.716225 7.146656 6.509661 5.707415 4.887301 1.457715 0.000000 5.698196 2.486142 2.440897 2.443254 2.390199 5.454773 7.875792 8.220581 7.858860 6.932886 6.068308 2.500089 1.448643 0.000000 2.417373 5.364418 6.036873 6.045226 5.686328 2.413506 4.243873 4.845082 4.319583 4.263832 2.498010 1.448282 2.523209 3.832114 0.000000 4.911965 5.213859 5.027799 5.048625 3.722667 3.054551 5.502328 5.869270 6.418114 6.171761 3.968334 1.430214 2.491779 2.852312 2.495514 0.000000 6.493877 3.748151 2.950640 2.973758 1.387322 5.388845 7.908441 8.190037 8.381294 7.621893 6.232171 2.851395 2.479906 1.419656 4.299467 2.440987 0.000000 3.690176 2.757817 4.158638 4.116571 4.941745 5.092111 7.024918 7.514894 6.229475 5.283375 5.204240 2.478442 1.442824 2.552010 2.857665 3.788279 3.827351 0.000000 1.410167 5.172793 6.285205 6.273711 6.459979 3.481377 4.808978 5.450704 4.011382 3.765729 3.156763 2.433176 2.840499 4.288276 1.391144 3.745152 5.112610 2.421604 0.000000 6.158837 4.957105 4.292484 4.320800 2.467500 4.338519 6.827884 7.103631 7.737258 7.281399 5.316387 2.457311 2.866691 2.474675 3.773514 1.387874 1.427096 4.307512 4.890414 0.000000 2.870068 6.831574 7.321367 7.308152 6.582996 1.257565 2.815173 3.613736 3.864880 4.505269 1.424810 2.572981 3.911098 5.072253 1.514798 2.940004 5.223220 4.369436 2.533502 4.326720 0.000000 2.413609 4.059617 5.507861 5.471498 6.178693 4.710284 6.218663 6.791271 5.102203 4.360855 4.512920 2.845309 2.475055 3.819435 2.467076 4.275453 4.953844 1.392521 1.413316 5.132911 3.851648 0.000000 6.711486 1.420546 1.420780 1.421487 2.688516 6.911666 9.303011 9.625398 8.998367 7.840661 7.449465 3.931833 2.631280 1.513889 5.151541 4.360480 2.475376 3.128432 5.335523 3.812512 6.491026 4.520451 0.000000 3.213364 7.464919 7.798098 8.448780 7.650204 3.676086 3.614634 2.777166 2.422804 2.458285 1.477825 3.890366 4.896119 6.054098 2.907271 4.391560 6.347750 5.068551 3.264378 5.618160 2.538279 4.390825 7.307857 0.000000 4.099529 9.132853 9.489398 9.735506 8.748164 2.905050 1.370993 1.252995 2.971433 4.482112 1.434280 4.943894 6.267113 7.404191 3.848221 5.067620 7.439510 6.610636 4.470654 6.382042 2.514912 5.861193 8.821930 2.447872 0.000000 8.866806 5.573058 4.026415 4.064722 1.468619 7.129080 9.637647 9.801343 10.523920 9.800311 8.154466 5.146401 4.945709 3.746469 6.558699 4.263929 2.466237 6.265394 7.516332 2.876133 7.202368 7.420000 4.152697 8.321651 9.181133 0.000000 2.878951 7.837012 8.472713 9.134560 8.711172 4.720549 4.220059 3.494605 1.389317 1.248250 2.542998 4.827988 5.577201 6.855595 3.673320 5.622345 7.396863 5.349208 3.423275 6.851347 3.550598 4.384813 7.948078 1.529858 3.248987 9.532882 0.000000 5.685724 11.075301 11.534483 11.473447 10.500618 3.997675 1.483421 2.745831 4.565272 6.581161 3.685139 6.807808 8.170284 9.287932 5.718358 6.793784 9.226461 8.507291 6.278700 8.063418 4.262425 7.686081 10.736126 4.828245 2.409835 10.797628 5.340798 0.000000 5.033608 6.289625 6.084608 6.099477 4.608596 2.410021 4.741715 5.121557 6.150451 6.231763 3.477520 2.183765 3.480863 3.944652 2.710660 1.092549 3.428336 4.659403 4.091016 2.145723 2.540865 4.906488 5.451977 4.137341 4.352238 4.899501 5.499189 5.929782 0.000000 4.544950 1.993404 3.820731 3.749763 5.109631 6.155806 8.089743 8.557879 7.105834 5.974573 6.264557 3.474116 2.200920 2.811359 3.944016 4.683019 4.217442 1.086928 3.397789 4.978743 5.455178 2.132659 2.816662 6.038841 7.674448 6.528902 6.202224 9.571631 5.626688 0.000000 7.059338 5.907475 4.980070 5.012170 2.729057 4.765366 7.178206 7.389668 8.420673 8.075418 5.855516 3.443453 3.959200 3.461479 4.644327 2.149770 2.189198 5.399782 5.855366 1.092546 4.935126 6.195161 4.664550 6.232050 6.755794 2.534623 7.573900 8.287803 2.463660 6.059023 0.000000 2.616013 4.460701 6.153834 6.101888 7.107621 5.576901 6.803781 7.393006 5.269258 4.464326 5.215570 3.938143 3.473069 4.720445 3.439302 5.368238 5.943947 2.172662 2.169102 6.207991 4.700890 1.093370 5.190715 5.001161 6.490605 8.402863 4.666549 8.230977 5.976531 2.474714 7.277098 0.000000 4.296819 8.273679 8.375304 9.188239 8.125877 4.287787 3.879263 2.346152 2.883605 2.944665 2.098527 4.682392 5.728370 6.756965 3.867868 4.930856 6.892585 6.025241 4.354238 6.065601 3.313175 5.444105 8.023468 1.106724 2.533973 8.657330 2.133878 4.853372 4.544555 6.976512 6.535013 6.060470 0.000000 3.298397 6.497537 6.735392 7.507545 6.720626 3.828013 4.441786 3.747418 3.304309 2.612314 2.128275 3.170370 4.026135 5.108727 2.489835 3.742229 5.447451 4.270200 2.911947 4.857360 2.644063 3.815951 6.314818 1.098989 3.352182 7.461364 2.138963 5.739912 3.721260 5.204377 5.548869 4.529828 1.786473 0.000000 8.895021 6.099242 4.849157 4.444931 2.134062 6.793954 9.354646 9.720681 10.601860 10.112742 8.102391 5.201885 5.180964 4.125325 6.556742 4.195581 2.802073 6.535348 7.589908 2.875059 7.056867 7.608027 4.701130 8.463538 9.039314 1.105982 9.722276 10.451764 4.692465 6.885342 2.342938 8.616021 8.822199 7.697085 0.000000 8.898292 6.076843 4.389377 4.875437 2.134333 7.062967 9.408518 9.335324 10.256553 9.501697 7.873564 5.200794 5.180727 4.119689 6.550801 4.194590 2.798878 6.541474 7.589371 2.874080 7.075382 7.614243 4.687054 7.952978 8.839226 1.106041 9.228204 10.519482 4.702088 6.896393 2.349699 8.626878 8.158455 7.106161 1.815478 0.000000 9.808606 5.880644 4.161977 4.198020 2.041305 8.204998 10.730031 10.876345 11.531723 10.702971 9.217481 6.118159 5.751405 4.430114 7.551200 5.325472 3.322213 6.981894 8.433711 3.941957 8.264217 8.215551 4.491235 9.331772 10.266261 1.098747 10.504517 11.895534 5.993953 7.103987 3.629643 9.148791 9.665962 8.434418 1.803681 1.803600 0.000000 5.889544 11.605069 12.115076 12.173702 11.260523 4.836795 2.129921 2.701219 4.242784 6.387655 4.042436 7.439362 8.754572 9.936134 6.253173 7.540076 9.960054 8.973043 6.653818 8.842569 4.874669 8.046933 11.353753 4.937042 2.702722 11.613725 5.193552 1.102447 6.725325 10.017577 9.117335 8.492218 4.870191 5.954296 11.335232 11.296789 12.710824 0.000000 6.423634 11.402158 11.655898 11.662138 10.439599 4.221038 2.130667 2.765932 5.258256 7.097704 4.020565 7.027275 8.448414 9.451559 6.098101 6.794893 9.230294 8.947290 6.845540 7.973766 4.590940 8.254859 10.937782 5.124749 2.707437 10.592847 5.860526 1.102616 5.831451 10.029274 8.058979 8.895978 4.967392 5.979596 10.224945 10.238568 11.688571 1.801934 0.000000 5.973945 11.380139 11.955495 11.690946 10.846653 4.213686 2.051671 3.806414 5.237856 7.315849 4.376419 7.177256 8.507900 9.627086 6.094575 7.184721 9.580948 8.810865 6.600061 8.438590 4.682429 7.974435 11.058346 5.635224 3.282244 11.148435 6.086356 1.098071 6.341754 9.856864 8.664297 8.483279 5.796584 6.492387 10.716851 10.960855 12.238358 1.819126 1.815998 0.000000 3.377526 9.236509 10.157035 10.626238 10.450779 5.719664 4.480355 4.123840 0.994910 2.422251 3.750953 6.374572 7.091122 8.466834 5.036614 7.250969 9.101443 6.630912 4.494233 8.553629 4.740368 5.415837 9.509127 3.292680 3.927604 11.312367 1.964716 5.295729 7.056804 7.415631 9.287964 5.384079 3.732418 4.060089 11.424172 11.072259 12.296170 4.849422 6.059441 5.894645 0.000000 0.3349020 0.0917226 0.0801633 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= 293 293 293 293 293 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= 18915 NPrTT= 99417 LenC2= 15047 LenP2D= 46675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.90D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1558.69642083460 -1558.23006309614 0.466357738466 -1559.03320878999 -0.803145693856 -1559.20701864076 -0.173809850769 -1559.24839170549 -0.041373064727 -1559.25769151211 -0.009299806619 -1559.26062128720 -0.002929775093 -1559.26078324966 -0.000161962462 -1559.26081337496 -0.000030125298 -1559.26081927477 -0.000005899809 -1559.26127931322 -0.000460038451 -1559.26128348495 -0.000004171729 -1559.26127916499 0.000004319957 -1559.26128552899 -0.000006363997 -1559.26128569487 -0.000000165884 -1559.26128570097 -0.000000006102 -1559.26128570181 -0.000000000837 -1559.26128570185 -0.000000000035 -1559.26128570188 -0.000000000030 -1559.26128570 19 1.554649938148e+03 -9.260012908625e+03 3.348414597688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. 1.41335726e-01 8.28335024e-01 -6.51128976e-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 9 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037208969 -0.017534838 -0.016900467 -0.018524726 -0.037439914 -0.009477141 -0.014493442 -0.002111072 0.042521667 -0.034432888 0.020334840 -0.031016744 -0.010459167 -0.006706080 0.027057708 0.001527898 0.012881986 -0.023846052 -0.019971843 -0.005687619 -0.008572383 0.015691128 -0.003228471 0.033222981 0.013051237 0.008491211 -0.021710589 -0.008011744 -0.025227152 0.031010549 -0.003393068 0.015734162 -0.006812449 0.004708412 0.002156401 -0.001706145 -0.013957001 -0.009701121 0.000104253 -0.015663834 0.003452905 0.005040061 0.012509917 -0.028232404 0.006414022 -0.006396528 0.021252519 0.010809060 -0.000222448 -0.010475807 -0.005628918 0.034385399 -0.036077881 -0.019016728 -0.030727600 0.025926639 0.013431968 0.028640885 0.009620537 -0.002277337 0.016187803 0.009429884 0.005447541 -0.008866784 -0.004693556 -0.000937061 0.028945688 0.016660708 0.006516521 0.000248470 0.002655467 -0.004778454 -0.007457845 -0.002165637 -0.022547851 -0.014695270 0.016925690 -0.013181450 -0.001183097 0.010961541 -0.000548342 0.018692982 0.010327775 -0.000065901 0.006186507 0.000293859 -0.002270322 -0.007026314 0.005405407 0.003594982 -0.003195161 0.004073273 0.002306265 0.000754979 -0.004947112 -0.001937728 0.002313636 0.002221856 0.003716499 -0.006203082 0.000167563 0.001364545 0.000352956 -0.002648658 -0.005201648 0.000607657 0.009491112 -0.001830041 -0.004631873 -0.001717382 0.001898754 0.006291759 -0.002137269 0.004097930 0.003827403 0.003236545 0.006278732 -0.005328883 -0.000560224 -0.005539283 0.002708912 -0.010409681 0.000968995 0.042521667 0.014729077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1559.31549070296 -1559.31560137886 -0.000110675894 -1559.31559949845 0.000001880401 -1559.31555340259 0.000046095865 -1559.31555252152 0.000000881069 -1559.31555308510 -0.000000563577 -1559.31555770036 -0.000004615262 -1559.31555775054 -0.000000050177 -1559.31555775189 -0.000000001350 -1559.31555775217 -0.000000000283 -1559.31555775231 -0.000000000145 -1559.31555775227 0.000000000042 -1559.31555775 12 1.552493028522e+03 -9.109343062743e+03 3.274854251768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.306077 -24.297065 -24.293768 -24.293683 -18.825659 -18.822781 -18.821761 -18.782035 -18.774155 -18.770735 -14.077100 -10.155218 -10.071217 -10.055437 -10.042215 -10.014842 -10.006532 -9.975614 -9.973385 -9.963730 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3.873876 2.414255 2.521805 2.543524 2.550028 2.805591 2.817986 2.183060 1.552871 1.684860 1.661151 1.747685 1.689077 1.783487 1.739568 1.927505 1.977061 1.771819 1.829259 1.900477 1.858025 1.890661 1.812494 1.796639 1.872937 2.708556 2.104330 2.155617 1.745633 1.821644 1.458762 1.552768 1.573232 1.752241 1.218649 1.689444 1.555543 1.858260 1.923896 2.135815 1.900176 1.731132 1.642788 1.545156 2.810796 1.949083 2.521247 1.703102 1.923301 2.290332 1.715511 1.786678 2.133716 3.105001 2.856011 2.540070 2.487990 3.111553 2.202823 2.148550 2.290185 2.234438 1.417912 2.400194 1.853328 2.241336 2.291991 2.351314 1.598379 2.342356 2.371353 1.799979 1.682137 2.050053 1.880162 2.134406 1.975074 2.358681 2.526996 1.943722 1.965269 2.477635 2.606427 2.232248 4.239125 2.490386 1.217253 1.635014 1.707358 1.608628 1.459912 1.517069 2.078139 2.273763 1.919837 2.036672 1.373710 1.784580 1.938895 1.232196 1.734498 1.803052 1.408166 1.355684 1.557950 1.971343 2.046944 1.820293 1.354313 1.128693 1.540334 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3.118480 3.122774 3.228056 3.246429 3.136471 3.233613 3.220254 3.287725 3.291239 2.984713 3.059584 3.191803 2.947202 3.127216 3.853199 4.969630 5.150298 5.220650 5.216086 5.249226 5.405590 6.296126 6.399151 6.460526 6.500416 57.406642 57.400577 57.398559 57.394080 57.402972 57.390647 57.391378 57.402767 57.402914 57.390379 57.399345 57.412077 57.406847 57.401575 57.401076 57.395309 57.380535 80.073282 105.852775 105.849053 105.841416 105.842647 105.841989 105.842722 135.442824 135.434005 135.432054 135.430798 1.552493028522D+03 PT20041.900S Wed Jul 5 06:06:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F F F F O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.144519 -0.158445 -0.122798 -0.140261 -0.271602 -0.144147 -0.219620 -0.239219 -0.384667 -0.212929 -0.197619 0.366201 0.162574 -0.073008 -0.061477 -0.405262 0.303887 -0.279015 0.245937 -0.420924 0.083348 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86130 1.02585 0.92159 1.14978 1.38281 1.38330 0.36438 0.47046 0.49725 1.13101 0.86124 1.02922 0.91211 1.41599 1.09896 1.39963 0.49581 0.32709 0.50248 1.13104 0.86123 1.03140 0.91407 1.33292 1.41216 1.16126 0.44739 0.49863 0.36196 1.13104 0.86122 1.03147 0.91421 1.27447 1.38642 1.24496 0.41524 0.48323 0.41022 1.13231 0.85936 0.94453 0.90054 1.09226 1.06062 1.28416 0.28978 0.22842 0.45242 1.13255 0.85910 0.97803 0.87569 1.25403 1.04718 1.06551 0.41100 0.26584 0.30108 1.13239 0.85927 0.95546 0.88471 1.10563 1.20540 1.11009 0.29198 0.39561 0.29185 1.13253 0.85915 0.97525 0.85851 1.18166 1.08405 1.11384 0.36090 0.38982 0.29356 1.13235 0.85938 0.95431 0.88679 1.08656 1.13929 1.22337 0.30945 0.35728 0.45196 1.13255 0.85912 0.97913 0.85300 1.19972 1.12277 1.04844 0.40775 0.27692 0.34876 1.15923 0.83100 0.82313 0.71762 0.98183 1.07971 1.01483 0.13267 0.30526 0.16426 1.17432 0.81375 0.74707 0.50313 0.89449 0.91694 0.79777 -0.22642 -0.15314 0.20720 1.17435 0.81373 0.74700 0.52186 0.89558 0.91681 0.78430 -0.16765 -0.11115 0.19190 1.17418 0.81391 0.73714 0.47701 0.87740 0.88391 0.88332 -0.11487 0.01050 0.25594 1.17424 0.81378 0.74215 0.46852 0.90287 0.89975 0.83299 -0.06350 0.05327 0.26107 1.17437 0.81388 0.75357 0.59361 0.95300 0.92165 0.74111 0.16161 0.09431 0.20382 1.17445 0.81379 0.77500 0.34834 0.80141 0.92957 0.79984 0.03015 -0.10194 0.17374 1.17436 0.81394 0.75264 0.58614 0.95207 0.91528 0.74984 0.10935 0.09225 0.21342 1.17448 0.81375 0.77562 0.36247 0.72349 0.93263 0.84253 0.02430 -0.07024 0.16672 1.17430 0.81402 0.74705 0.54465 0.91187 0.93562 0.79699 0.04544 0.15632 0.26821 1.17452 0.81385 0.78722 0.28115 0.84867 0.84198 0.79198 0.10772 0.11198 0.10110 1.17434 0.81405 0.75023 0.56261 0.91314 0.93979 0.78104 0.06523 0.15834 0.23740 1.17490 0.81364 0.80808 0.39843 0.84568 0.72956 0.69685 0.09869 0.10041 0.07173 1.17424 0.81418 0.73340 0.68612 0.97413 0.85183 0.84376 0.21193 0.08033 0.11844 1.17450 0.81427 0.80241 0.12321 0.83892 0.79377 0.83350 0.08598 0.12526 0.05959 1.17435 0.81429 0.75009 0.69380 0.97812 0.69806 0.95820 0.22892 0.06261 0.17365 1.17469 0.81396 0.81583 0.20219 0.77566 0.90372 0.74149 0.10384 0.09573 0.13442 1.17438 0.81431 0.75399 0.67451 0.74453 0.89613 0.98656 0.08755 0.15559 0.19723 0.51251 0.21646 0.51175 0.19783 0.51410 0.22944 0.50803 0.22676 0.49828 0.19546 0.50662 0.21222 0.51118 0.25916 0.51127 0.26092 0.51122 0.22777 0.50931 0.24384 0.50981 0.24591 0.51229 0.24509 0.46994 0.13990 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 F O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.187704 -0.173534 -0.152050 -0.152485 -0.244395 -0.190019 -0.232388 -0.249276 -0.400742 -0.228155 -0.209529 0.324902 0.233251 0.001565 -0.085145 -0.410920 0.255649 -0.359297 0.254252 -0.394454 0.139830 -0.396145 0.262022 -0.488349 0.348595 -0.532090 0.238479 -0.484778 0.271035 0.290420 0.256456 0.265210 0.306258 0.281165 0.229663 0.227804 0.261002 0.246852 0.244277 0.242614 0.390158 0.00000 6.72368810e-01 1.44599517e+00 1.36156208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7090 3.6754 0.3461 4.0680 -154.8619 -140.3987 -167.9928 -19.1673 -9.6218 8.7564 -0.4441 14.0191 -13.5750 -19.1673 -9.6218 8.7564 232.1910 42.1441 22.4457 -30.7386 98.3576 -28.5922 -7.2547 4.8461 -11.8071 -27.6443 -11007.5338 -2602.1659 -989.0848 -452.7881 -652.9085 -172.7562 158.9746 -237.4613 77.9285 -1859.4040 -2173.0708 -701.8333 -84.8515 -167.0315 19.9739 0 -1559.3155578 3.574E-9 4.764E-5 -0.3301778,10.4228558,-10.092678,-14.2503905,-7.1535546,6.5101747 C01 [X(C17H13F4N1O6)] 0.6723688 1.4459952 0.1361562 @ -0.000007161 0.000015474 -0.000000454 -0.000015199 0.000030506 0.000011900 -0.000081539 0.000013410 0.000136273 0.000077279 -0.000044193 0.000090418 -0.000056709 0.000079217 0.000083028 -0.000003855 -0.000015138 0.000027985 0.000029492 -0.000015847 0.000004807 -0.000022851 -0.000046009 -0.000068496 0.000031539 0.000013134 0.000000915 0.000032465 0.000045286 -0.000052012 0.000016079 -0.000071802 0.000028125 0.000002633 0.000002018 -0.000008468 0.000029367 -0.000014796 0.000012896 -0.000052078 0.000063784 -0.000042149 -0.000030861 0.000108476 0.000065855 -0.000023234 0.000016188 0.000007092 0.000006612 -0.000065869 -0.000009538 -0.000010206 0.000008740 0.000000133 -0.000003981 -0.000044934 -0.000039359 0.000030437 -0.000018613 0.000012977 -0.000022484 -0.000054608 -0.000137935 0.000015273 -0.000006167 0.000006838 0.000085428 -0.000020166 -0.000253468 0.000023379 -0.000000762 0.000088841 0.000039853 0.000142440 0.000080627 0.000044090 -0.000057411 -0.000013852 -0.000087400 -0.000068494 0.000052420 -0.000029603 -0.000027897 -0.000009305 0.000001065 -0.000014859 -0.000007206 0.000010039 -0.000006988 0.000013941 -0.000027419 0.000010866 -0.000021604 -0.000003753 0.000002837 0.000003765 0.000009156 0.000018260 -0.000035890 0.000006615 0.000002011 0.000009040 -0.000015227 0.000014420 -0.000001113 0.000019939 -0.000013205 -0.000002414 -0.000010038 0.000006678 -0.000021007 0.000002808 0.000007571 -0.000004180 -0.000008522 0.000004742 -0.000003548 0.000004077 0.000002135 0.000001117 -0.000005508 -0.000000433 -0.000006995 390.17861279999977 AuxInfo=1/0/N:26,28,18,16,22,20,24,12,13,19,17,27,15,14,21,25,23,1,2,3,4,11,9,10,6,8,5,7/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1,26.1/rA:41FFFFOO1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s13;s12;s12;s5s14;s13;s1s15;s16s17;s6s11s15;s18s19;s2s3s4s14;s11;s7s8s11;s5;s9s10s24;s7;s16;s18;s20;s22;s24;s24;s26;s26;s26;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000129764 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H13F4NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.17861279999977 0 1 AuxInfo=1/0/N:26,28,18,16,22,20,24,12,13,19,17,27,15,14,21,25,23,1,2,3,4,11,9,10,6,8,5,7/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1,26.1/rA:41FFFFOO1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s13;s12;s12;s5s14;s13;s1s15;s16s17;s6s11s15;s18s19;s2s3s4s14;s11;s7s8s11;s5;s9s10s24;s7;s16;s18;s20;s22;s24;s24;s26;s26;s26;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11691.inp" -scrdir="/scratch/" chk=000129764-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129764 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 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000054 0.081755 0.015843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.725602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2722.6802380035 306 724 306 103 103 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 0 390.17861279999977 AuxInfo=1/0/N:26,28,18,16,22,20,24,12,13,19,17,27,15,14,21,25,23,1,2,3,4,11,9,10,6,8,5,7/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1,26.1/rA:41FFFFOO1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s13;s12;s12;s5s14;s13;s1s15;s16s17;s6s11s15;s18s19;s2s3s4s14;s11;s7s8s11;s5;s9s10s24;s7;s16;s18;s20;s22;s24;s24;s26;s26;s26;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.436406 0.000000 7.650860 2.242065 0.000000 7.633455 2.245699 2.275696 0.000000 7.853128 4.108350 2.727984 2.754289 0.000000 3.808307 7.392142 7.816077 7.526695 6.677361 0.000000 4.310974 9.603881 10.121639 10.072061 9.221548 2.724121 0.000000 5.059207 9.960625 10.156217 10.614154 9.449817 4.041226 2.331485 0.000000 3.040578 8.861592 9.644575 10.098130 9.735962 4.839875 3.643265 3.233002 0.000000 3.343223 7.572436 8.255034 9.108955 8.874657 5.734708 5.460408 4.645503 2.326068 0.000000 3.057656 7.715982 8.126485 8.412308 7.574530 2.356506 2.325300 2.359681 2.783446 3.670771 0.000000 3.729736 4.424237 4.788042 4.793598 4.238132 3.090918 5.381909 5.846838 5.653503 5.248179 3.628557 0.000000 4.250070 2.970211 3.618909 3.607195 3.723103 4.464969 6.716226 7.146656 6.509661 5.707415 4.887302 1.457716 0.000000 5.698195 2.486143 2.440897 2.443254 2.390199 5.454773 7.875792 8.220581 7.858860 6.932886 6.068308 2.500088 1.448643 0.000000 2.417373 5.364418 6.036873 6.045226 5.686327 2.413506 4.243873 4.845081 4.319583 4.263832 2.498010 1.448282 2.523210 3.832114 0.000000 4.911965 5.213860 5.027800 5.048625 3.722667 3.054551 5.502328 5.869270 6.418114 6.171761 3.968333 1.430214 2.491780 2.852312 2.495515 0.000000 6.493876 3.748150 2.950640 2.973759 1.387322 5.388844 7.908440 8.190037 8.381293 7.621892 6.232170 2.851395 2.479906 1.419656 4.299467 2.440987 0.000000 3.690175 2.757818 4.158638 4.116571 4.941744 5.092111 7.024918 7.514893 6.229475 5.283375 5.204240 2.478441 1.442823 2.552011 2.857665 3.788279 3.827351 0.000000 1.410167 5.172792 6.285205 6.273710 6.459978 3.481378 4.808979 5.450704 4.011382 3.765730 3.156764 2.433176 2.840499 4.288276 1.391144 3.745152 5.112609 2.421603 0.000000 6.158837 4.957105 4.292484 4.320799 2.467499 4.338519 6.827884 7.103632 7.737258 7.281400 5.316387 2.457311 2.866691 2.474674 3.773514 1.387874 1.427095 4.307511 4.890414 0.000000 2.870068 6.831574 7.321367 7.308152 6.582995 1.257565 2.815174 3.613736 3.864880 4.505270 1.424810 2.572981 3.911099 5.072253 1.514798 2.940004 5.223219 4.369436 2.533503 4.326720 0.000000 2.413610 4.059617 5.507861 5.471497 6.178692 4.710285 6.218664 6.791271 5.102204 4.360856 4.512920 2.845309 2.475055 3.819434 2.467076 4.275453 4.953843 1.392521 1.413315 5.132910 3.851648 0.000000 6.711486 1.420546 1.420780 1.421487 2.688516 6.911666 9.303011 9.625398 8.998367 7.840661 7.449464 3.931833 2.631280 1.513889 5.151541 4.360480 2.475376 3.128432 5.335522 3.812511 6.491026 4.520450 0.000000 3.213364 7.464918 7.798097 8.448779 7.650203 3.676087 3.614635 2.777166 2.422804 2.458285 1.477825 3.890365 4.896118 6.054097 2.907271 4.391559 6.347750 5.068550 3.264378 5.618160 2.538279 4.390825 7.307857 0.000000 4.099528 9.132853 9.489399 9.735506 8.748164 2.905050 1.370993 1.252995 2.971432 4.482111 1.434280 4.943894 6.267114 7.404190 3.848221 5.067620 7.439510 6.610636 4.470654 6.382042 2.514912 5.861193 8.821929 2.447872 0.000000 8.866806 5.573058 4.026414 4.064722 1.468619 7.129080 9.637647 9.801343 10.523920 9.800311 8.154465 5.146401 4.945709 3.746468 6.558700 4.263929 2.466237 6.265395 7.516332 2.876133 7.202368 7.419999 4.152697 8.321651 9.181133 0.000000 2.878951 7.837012 8.472714 9.134560 8.711171 4.720549 4.220059 3.494604 1.389316 1.248251 2.542998 4.827987 5.577201 6.855595 3.673320 5.622345 7.396862 5.349208 3.423275 6.851347 3.550597 4.384813 7.948078 1.529858 3.248987 9.532881 0.000000 5.685725 11.075301 11.534483 11.473447 10.500618 3.997676 1.483421 2.745831 4.565272 6.581161 3.685139 6.807809 8.170285 9.287932 5.718359 6.793784 9.226461 8.507291 6.278701 8.063419 4.262425 7.686081 10.736127 4.828246 2.409836 10.797628 5.340799 0.000000 5.033608 6.289625 6.084608 6.099477 4.608595 2.410021 4.741715 5.121557 6.150451 6.231763 3.477520 2.183765 3.480863 3.944652 2.710661 1.092549 3.428335 4.659403 4.091016 2.145723 2.540865 4.906488 5.451977 4.137341 4.352238 4.899501 5.499189 5.929783 0.000000 4.544949 1.993404 3.820731 3.749762 5.109630 6.155806 8.089743 8.557879 7.105833 5.974572 6.264557 3.474115 2.200919 2.811359 3.944015 4.683019 4.217442 1.086928 3.397788 4.978742 5.455178 2.132659 2.816662 6.038840 7.674448 6.528902 6.202224 9.571631 5.626688 0.000000 7.059338 5.907475 4.980070 5.012170 2.729056 4.765367 7.178206 7.389669 8.420673 8.075419 5.855516 3.443453 3.959200 3.461479 4.644327 2.149771 2.189198 5.399782 5.855367 1.092547 4.935126 6.195161 4.664549 6.232050 6.755794 2.534623 7.573900 8.287804 2.463660 6.059023 0.000000 2.616013 4.460702 6.153835 6.101888 7.107620 5.576901 6.803781 7.393006 5.269258 4.464327 5.215570 3.938143 3.473070 4.720445 3.439302 5.368238 5.943947 2.172662 2.169102 6.207990 4.700890 1.093370 5.190716 5.001160 6.490604 8.402863 4.666549 8.230978 5.976531 2.474715 7.277098 0.000000 4.296820 8.273679 8.375304 9.188239 8.125876 4.287788 3.879263 2.346152 2.883605 2.944665 2.098527 4.682391 5.728371 6.756965 3.867868 4.930856 6.892584 6.025240 4.354239 6.065602 3.313176 5.444106 8.023468 1.106724 2.533973 8.657330 2.133878 4.853372 4.544555 6.976511 6.535014 6.060470 0.000000 3.298397 6.497537 6.735393 7.507546 6.720626 3.828013 4.441786 3.747417 3.304309 2.612314 2.128274 3.170370 4.026135 5.108727 2.489835 3.742229 5.447451 4.270200 2.911947 4.857361 2.644063 3.815952 6.314818 1.098988 3.352182 7.461364 2.138962 5.739913 3.721261 5.204376 5.548870 4.529828 1.786473 0.000000 8.895021 6.099242 4.849157 4.444932 2.134062 6.793954 9.354646 9.720682 10.601860 10.112743 8.102391 5.201885 5.180965 4.125325 6.556742 4.195581 2.802073 6.535348 7.589908 2.875059 7.056867 7.608026 4.701130 8.463538 9.039314 1.105983 9.722276 10.451764 4.692464 6.885342 2.342937 8.616021 8.822199 7.697086 0.000000 8.898291 6.076843 4.389377 4.875438 2.134334 7.062967 9.408517 9.335325 10.256553 9.501697 7.873563 5.200795 5.180727 4.119689 6.550802 4.194590 2.798878 6.541474 7.589371 2.874080 7.075382 7.614243 4.687054 7.952978 8.839226 1.106041 9.228204 10.519482 4.702088 6.896393 2.349699 8.626878 8.158454 7.106161 1.815478 0.000000 9.808606 5.880644 4.161976 4.198020 2.041305 8.204998 10.730031 10.876345 11.531723 10.702971 9.217481 6.118159 5.751404 4.430114 7.551201 5.325473 3.322213 6.981894 8.433711 3.941957 8.264217 8.215551 4.491234 9.331772 10.266261 1.098747 10.504517 11.895535 5.993953 7.103987 3.629643 9.148791 9.665962 8.434419 1.803681 1.803600 0.000000 5.889543 11.605069 12.115076 12.173702 11.260523 4.836795 2.129921 2.701219 4.242784 6.387655 4.042436 7.439362 8.754572 9.936134 6.253173 7.540076 9.960054 8.973043 6.653818 8.842569 4.874669 8.046933 11.353752 4.937042 2.702722 11.613725 5.193552 1.102447 6.725326 10.017577 9.117336 8.492218 4.870191 5.954295 11.335232 11.296789 12.710824 0.000000 6.423634 11.402158 11.655898 11.662138 10.439599 4.221038 2.130667 2.765932 5.258256 7.097704 4.020565 7.027275 8.448415 9.451559 6.098101 6.794893 9.230294 8.947290 6.845540 7.973767 4.590940 8.254859 10.937782 5.124750 2.707437 10.592848 5.860526 1.102616 5.831452 10.029274 8.058980 8.895978 4.967393 5.979596 10.224945 10.238569 11.688572 1.801933 0.000000 5.973945 11.380138 11.955495 11.690946 10.846652 4.213686 2.051671 3.806414 5.237856 7.315849 4.376419 7.177256 8.507900 9.627085 6.094574 7.184721 9.580947 8.810864 6.600061 8.438589 4.682429 7.974435 11.058345 5.635225 3.282244 11.148435 6.086356 1.098070 6.341754 9.856863 8.664297 8.483278 5.796584 6.492386 10.716851 10.960855 12.238357 1.819127 1.815998 0.000000 3.377527 9.236509 10.157035 10.626238 10.450779 5.719664 4.480354 4.123839 0.994910 2.422251 3.750954 6.374572 7.091122 8.466834 5.036614 7.250968 9.101443 6.630912 4.494233 8.553629 4.740368 5.415838 9.509127 3.292680 3.927603 11.312367 1.964716 5.295729 7.056805 7.415631 9.287965 5.384079 3.732418 4.060088 11.424172 11.072259 12.296170 4.849421 6.059440 5.894645 0.000000 C17H13F4NO6 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 0 390.17861279999977 AuxInfo=1/0/N:26,28,18,16,22,20,24,12,13,19,17,27,15,14,21,25,23,1,2,3,4,11,9,10,6,8,5,7/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1,26.1/rA:41FFFFOO1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s13;s12;s12;s5s14;s13;s1s15;s16s17;s6s11s15;s18s19;s2s3s4s14;s11;s7s8s11;s5;s9s10s24;s7;s16;s18;s20;s22;s24;s24;s26;s26;s26;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349020 0.0917226 0.0801633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 99417 LenC2= 15047 LenP2D= 46675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.90D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1558.76061704209 -1558.25893084961 0.501686192475 -1559.08449672605 -0.825565876436 -1559.19490611328 -0.110409387233 -1559.30727881788 -0.112372704602 -1559.31342966820 -0.006150850317 -1559.31533793420 -0.001908266002 -1559.31553291090 -0.000194976699 -1559.31557341889 -0.000040507985 -1559.31558069317 -0.000007274280 -1559.31552326094 0.000057432229 -1559.31552691122 -0.000003650282 -1559.31552302012 0.000003891096 -1559.31552800525 -0.000004985131 -1559.31552816483 -0.000000159576 -1559.31552816861 -0.000000003780 -1559.31552816905 -0.000000000436 -1559.31552816907 -0.000000000022 -1559.31552816913 -0.000000000059 -1559.31552817 19 1.552493220789e+03 -9.109343629059e+03 3.274854642098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 939524096 MDV= 939330967 LenX= 939330967 LenY= 939236890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 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= 670000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.11D+02 1.56D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.40D+02 2.41D+00. 123 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.24D+00 8.26D-02. 123 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.06D-03 2.41D-03. 112 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.74D-07 3.10D-05. 27 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.92D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 8.64D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 634 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.311 -16.056 233.617 -16.725 12.935 141.245 523.649 -32.996 501.637 -37.966 30.827 277.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6709.300S Wed Jul 5 06:35:08 2017 -24.30608 -24.29706 -24.29377 -24.29368 -18.82566 -18.82278 -18.82176 -18.78203 -18.77415 -18.77073 -14.07710 -10.15522 -10.07121 -10.05544 -10.04221 -10.01483 -10.00653 -9.97561 -9.97338 -9.96373 -9.96050 -9.95822 -9.95771 -9.95637 -9.94146 -9.94099 -9.94042 -9.93637 -1.18436 -1.12655 -1.10838 -1.10137 -1.03945 -1.03291 -1.00335 -0.98302 -0.95453 -0.95321 -0.88746 -0.83504 -0.78976 -0.75491 -0.72101 -0.71527 -0.71228 -0.67410 -0.66991 -0.64240 -0.62869 -0.59930 -0.58729 -0.58133 -0.57477 -0.52757 -0.52429 -0.52109 -0.50971 -0.50837 -0.50045 -0.48938 -0.48432 -0.46854 -0.45867 -0.45409 -0.44585 -0.43938 -0.43801 -0.42728 -0.42449 -0.42316 -0.41966 -0.40899 -0.39857 -0.39592 -0.39285 -0.38970 -0.38465 -0.38209 -0.38014 -0.37898 -0.37387 -0.36947 -0.36260 -0.35732 -0.35186 -0.35168 -0.34734 -0.34404 -0.33799 -0.33361 -0.32392 -0.32350 -0.30116 -0.29820 -0.29029 -0.27899 -0.27124 -0.26686 -0.25399 -0.24600 -0.23832 -0.23029 -0.21637 -0.11367 -0.08957 -0.06788 -0.06517 -0.04826 -0.02232 0.00913 0.01482 0.01930 0.02571 0.03096 0.03597 0.05075 0.06387 0.07157 0.07621 0.08332 0.08669 0.09665 0.10498 0.11673 0.12229 0.12759 0.13029 0.13691 0.13932 0.15017 0.15095 0.15895 0.16354 0.16634 0.16714 0.17744 0.18836 0.19334 0.19683 0.20579 0.21011 0.21625 0.22037 0.22737 0.23125 0.23453 0.24063 0.24636 0.25117 0.25705 0.26264 0.26830 0.26961 0.27289 0.28081 0.28445 0.28980 0.29367 0.30082 0.30637 0.31236 0.31682 0.32316 0.33287 0.34093 0.34267 0.34507 0.35457 0.36365 0.36859 0.36975 0.37104 0.38294 0.38473 0.38957 0.39504 0.40193 0.40423 0.40962 0.41480 0.42441 0.43415 0.44355 0.45353 0.45420 0.46035 0.47438 0.48327 0.48730 0.50335 0.51017 0.52712 0.53607 0.55894 0.57359 0.57576 0.58322 0.59357 0.59713 0.60820 0.62021 0.62521 0.63549 0.64986 0.66422 0.67760 0.68377 0.69955 0.70369 0.71062 0.71738 0.72513 0.74107 0.74981 0.76671 0.77943 0.78716 0.79557 0.80378 0.81180 0.81683 0.83200 0.83694 0.84273 0.85287 0.86102 0.87518 0.88328 0.89720 0.91673 0.93320 0.94139 0.94734 0.96321 0.96860 0.97537 0.99616 0.99800 1.00333 1.01592 1.02889 1.03297 1.03807 1.04622 1.06231 1.06706 1.07315 1.08633 1.09047 1.10303 1.11636 1.11980 1.13291 1.15068 1.16435 1.18872 1.19280 1.19685 1.22618 1.24597 1.26141 1.27607 1.30884 1.33682 1.34442 1.42472 1.45859 1.46229 1.62612 1.66656 1.68470 1.70590 1.73229 1.77506 1.78061 1.91426 1.97772 2.24333 22.21605 22.35347 22.37850 22.39521 22.46112 22.49264 22.49533 22.52161 22.55477 22.56573 22.57001 22.60249 22.65296 22.70036 22.72779 22.74906 22.78245 31.47690 41.44851 41.49229 41.52413 41.53224 41.53853 41.54376 52.90951 52.95821 52.99179 53.08048 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 F O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.187726 -0.173554 -0.152039 -0.152473 -0.244363 -0.190009 -0.232411 -0.249301 -0.400753 -0.228158 -0.209586 0.324931 0.233266 0.001593 -0.085077 -0.410971 0.255481 -0.359384 0.254335 -0.394372 0.139788 -0.396155 0.261964 -0.488190 0.348697 -0.532098 0.238459 -0.484779 0.271040 0.290444 0.256467 0.265209 0.306238 0.281117 0.229672 0.227809 0.260997 0.246850 0.244277 0.242608 0.390156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F O O O O O O N C C C C C C C C C C C C C C C C C -0.187726 -0.173554 -0.152039 -0.152473 -0.244363 -0.190009 -0.232411 -0.249301 -0.010597 -0.228158 -0.209586 0.324931 0.233266 0.001593 -0.085077 -0.139931 0.255481 -0.068940 0.254335 -0.137905 0.139788 -0.130945 0.261964 0.099164 0.348697 0.186380 0.238459 0.248956 0.00000 6.80705552e-01 1.43669248e+00 1.84122391e-01 3.04311299e+02 -1.60555305e+01 2.33616504e+02 -1.67252071e+01 1.29348751e+01 1.41244606e+02 -1.7705 -0.0006 -0.0004 0.0006 2.0712 3.8073 17.1248 18.8595 25.6452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0964 18.8003 25.6069 43.2982 43.5143 53.3408 66.9326 70.4753 82.4041 89.5788 102.2362 109.2082 122.8055 141.5975 148.2905 173.7557 176.4082 198.2751 206.7963 217.2681 241.6887 262.2596 280.3534 298.3207 319.6375 326.9665 332.3764 338.5360 343.9973 366.1195 386.8029 402.4284 441.2326 449.6863 460.9962 473.3894 478.5120 526.3561 538.6932 554.8659 571.3907 582.9555 595.0047 604.7091 637.1204 647.6924 652.4506 673.9703 686.5666 728.5749 747.9526 759.4637 779.7676 790.6257 821.4685 825.6891 829.4174 842.0774 888.8745 930.8026 953.3087 959.3659 962.9420 968.3379 980.7458 988.0826 1022.1545 1055.4736 1080.5877 1109.7816 1114.8542 1131.4418 1147.5863 1153.0055 1158.4242 1174.8010 1210.1606 1216.1787 1228.5491 1242.1539 1261.6303 1271.9836 1314.6716 1330.5728 1340.4472 1349.3597 1377.0367 1401.7060 1407.5070 1421.9804 1432.8060 1440.2100 1454.0261 1461.7856 1465.1119 1473.4532 1473.9408 1522.6907 1576.4727 1595.1247 1605.7124 1624.5352 1630.4409 1665.0811 2974.2368 3009.3175 3013.8815 3069.9003 3114.0440 3121.6282 3140.3104 3159.3987 3165.5257 3175.7207 3184.8031 3243.2056 3527.1854 11.0922 9.1344 7.0415 6.8243 8.8578 5.5554 4.0027 3.5452 2.2095 5.9011 2.0224 6.2169 6.0162 5.5829 4.9727 6.8097 5.1141 10.1567 6.8033 2.0541 1.9869 10.3591 4.8958 6.2215 7.0563 6.7280 6.4361 6.3390 8.1723 6.3723 4.8737 4.4352 6.3551 4.5450 12.4350 3.3099 3.7240 5.3882 5.7044 2.8525 7.7268 5.7891 5.0820 3.5395 2.3903 6.9662 6.4764 8.3765 5.6737 5.2534 7.6105 7.3931 6.5683 4.5286 1.7308 2.4167 3.2624 5.5983 5.1507 6.7832 6.4589 2.8124 1.4875 1.5281 9.0902 7.4976 5.4195 5.4493 2.3734 1.2517 1.2580 2.6606 1.7179 2.5954 1.6794 1.3682 2.1755 2.1609 3.7927 5.9877 2.6425 2.3290 2.7324 1.9509 1.8790 2.0767 3.3889 9.2064 3.1514 1.1856 1.0933 1.3303 1.0500 1.0522 1.4216 1.3246 1.1757 4.3678 8.3382 10.9688 8.2980 6.8859 9.2759 9.1241 1.0325 1.0295 1.0664 1.1050 1.1052 1.0946 1.1002 1.1049 1.0872 1.0922 1.0970 1.0921 1.0643 0.0019 0.0019 0.0027 0.0075 0.0099 0.0093 0.0106 0.0104 0.0088 0.0279 0.0125 0.0437 0.0535 0.0660 0.0644 0.1211 0.0938 0.2353 0.1714 0.0571 0.0684 0.4198 0.2267 0.3262 0.4248 0.4238 0.4189 0.4280 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