Gaussian 09 GINC-KIMIK2025 CBGUSER 000176576 EM64L-G09RevD.01 20-Sep-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 445.1028095999998 0 1 AuxInfo=1/0/N:26,21,20,22,28,17,19,16,14,18,25,12,13,15,11,23,27,24,1,2,3,4,10,9,5,7,6,8/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,26.1,28.1/rA:38BrFFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s11;s11;s10s13;s12;s12;s16;s14;s14;s17;s18s21;s5s7s13;s2s3s4s18;s1s19;s20;s6s8s15;s25s26;s16;s17;s19;s20;s21;s22;s26;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30132.inp" -scrdir="/scratch/" chk=000176576.chk nprocshared=4 mem=7500MB #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 000176576 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 79 19 19 19 16 16 16 16 14 14 12 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 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 25 26 26 28 25 24 24 24 23 37 27 38 23 27 10 11 12 15 13 14 16 17 15 23 19 20 27 18 29 21 30 22 24 25 31 26 32 22 33 34 28 28 35 36 1.8901 1.366 1.3659 1.3649 1.3729 0.9811 1.3719 0.981 1.2413 1.24 1.344 1.3664 1.396 1.3356 1.3763 1.4426 1.3882 1.3882 1.4078 1.4338 1.3949 1.3947 1.4362 1.3949 1.0692 1.3949 1.0868 1.3948 1.4915 1.3949 1.0892 1.3948 1.0875 1.3948 1.0861 1.0864 1.3948 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 27 10 10 11 9 9 9 13 9 9 16 11 11 15 11 11 19 10 10 13 12 12 18 12 12 21 16 16 22 14 14 25 14 14 26 17 17 22 18 18 21 5 5 7 2 2 2 3 3 4 1 1 19 20 20 28 6 6 8 25 25 26 5 6 9 9 9 10 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 37 38 11 12 12 15 13 14 14 16 17 17 15 23 23 19 20 20 13 27 27 18 29 29 21 30 30 22 24 24 25 31 31 26 32 32 22 33 33 21 34 34 7 13 13 3 4 18 4 18 18 19 28 28 28 35 35 8 15 15 26 36 36 111.6165 111.6216 113.9783 119.4489 126.5728 103.1242 105.5756 124.1651 130.2593 119.5404 119.5071 120.9525 104.6122 126.1738 129.2141 120.0409 119.9582 120.0009 112.7097 119.4816 127.8086 119.5193 125.2249 114.154 119.5233 122.2212 118.2517 120.0086 120.0256 119.9657 119.9977 120.1341 119.8556 120.0017 120.9039 119.0944 120.0043 120.0031 119.9924 119.992 121.0931 118.9149 119.8221 115.0451 125.1328 105.1048 105.556 113.6229 105.5578 113.5922 112.6314 120.0327 119.9728 119.9944 119.998 119.9968 120.0052 119.9988 114.9638 125.0374 120.0073 120.9251 119.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 11 12 10 10 12 12 10 10 11 11 9 9 9 9 14 14 9 9 13 13 9 9 17 17 9 9 16 16 11 11 23 23 11 11 15 15 11 11 20 20 11 11 19 19 10 10 13 13 12 12 29 29 12 12 30 30 16 16 24 24 16 16 16 22 22 22 14 14 31 31 14 14 32 32 17 17 33 33 1 1 19 19 20 20 35 35 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 23 23 27 27 10 10 11 11 11 11 12 12 12 12 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 7 13 8 15 15 15 13 14 13 14 16 17 16 17 13 27 15 23 15 23 19 20 19 20 18 29 18 29 21 30 21 30 10 27 10 27 5 7 5 7 25 31 25 31 26 32 26 32 6 8 6 8 22 24 22 24 22 33 22 33 21 34 21 34 2 3 4 2 3 4 1 28 1 28 28 35 28 35 18 34 18 34 26 36 26 36 25 36 25 36 0.0776 -179.924 0.0095 179.9834 0.0119 179.9978 -0.0233 179.9651 179.9921 -0.0195 150.0017 -29.9843 -30.0144 149.9997 0.0043 179.9664 0.0234 -179.9804 -179.9641 0.0322 90.057 -89.9836 -89.9577 90.0018 -179.9749 -12.704 0.0108 167.2818 179.9723 -0.7497 -0.0135 179.2645 -0.018 -179.9763 179.9859 0.0276 30.0147 -149.9869 -149.9899 30.0085 179.9531 1.2492 -0.0064 -178.7102 -179.963 0.0603 -0.0036 -179.9802 0.0647 -179.963 -179.9795 -0.0072 -0.0028 179.9292 -168.6257 11.3063 0.0081 179.846 -179.2984 0.5394 -0.0023 -179.9742 -179.9344 0.0937 -179.9262 -59.8355 60.1091 0.0059 120.0966 -119.9589 179.9928 0.013 -1.2997 178.7205 0.0069 -179.9722 179.984 0.0049 -0.0003 179.9722 -179.8382 0.1343 -179.9895 -0.0216 -0.0097 179.9582 -0.0002 -179.9687 179.9788 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 17578 NPrTT= 91981 LenC2= 14898 LenP2D= 47015. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 5.78D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00105 0.00474 0.00774 0.00940 0.01473 0.01730 0.01816 0.01911 0.02003 0.02046 0.02053 0.02074 0.02118 0.02142 0.02150 0.02156 0.02157 0.02158 0.02161 0.02163 0.02171 0.02195 0.02199 0.02199 0.02290 0.02319 0.02390 0.02646 0.04457 0.04731 0.05791 0.06172 0.10175 0.11410 0.14913 0.15223 0.15820 0.15928 0.15937 0.16000 0.16006 0.16012 0.16075 0.16173 0.17843 0.18691 0.21308 0.21859 0.22094 0.22687 0.23014 0.23477 0.23557 0.23975 0.24291 0.24565 0.24877 0.24969 0.25051 0.25103 0.25164 0.25343 0.25632 0.26065 0.29123 0.30934 0.32500 0.34971 0.35066 0.35145 0.35192 0.35210 0.35265 0.35295 0.35873 0.37478 0.38461 0.39097 0.40411 0.41499 0.42263 0.42501 0.42856 0.43199 0.43578 0.43862 0.44770 0.45999 0.46353 0.46490 0.46575 0.46743 0.46985 0.47378 0.48324 0.49283 0.49997 0.50981 0.51408 0.51818 0.53068 0.53815 0.54732 0.58526 0.62226 0.85169 0.86464 RFO step: Lambda=-5.15557273D-08. 1 2 0.00107631 0.00000076 0.00000058 0.00000006 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 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 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 3.70640 2.67293 2.67234 2.69579 2.65153 1.88271 2.63665 1.88224 2.36107 2.36428 2.63332 2.65599 2.71834 2.57257 2.66787 2.79990 2.66710 2.67487 2.71531 2.79883 2.68275 2.68659 2.80290 2.66724 2.06391 2.66346 2.06520 2.67164 2.84092 2.66035 2.06284 2.66356 2.06918 2.66693 2.06750 2.06702 2.66390 2.67360 2.06829 2.06639 1.89932 1.89581 1.96638 2.04446 2.27133 1.82198 1.83799 2.15006 2.28702 2.11193 2.06368 2.10692 1.84828 2.24111 2.18231 2.09993 2.09623 2.08702 1.95001 2.11537 2.21271 2.07457 2.11341 2.09502 2.08601 2.07821 2.11879 2.11519 2.07887 2.08874 2.07909 2.09203 2.11204 2.09719 2.09286 2.09305 2.10474 2.08716 2.09128 2.07850 2.09743 2.10713 2.13342 1.95938 2.19038 1.86600 1.84468 1.96711 1.84580 1.97034 1.96039 2.07302 2.08146 2.12870 2.10598 2.09404 2.08316 2.14856 1.95740 2.17715 2.06833 2.10756 2.10729 0.02147 -3.11610 0.02940 -3.10057 0.00027 -3.09779 -0.00960 3.00899 3.08132 -0.18328 2.53227 -0.57060 -0.55677 2.62354 0.00935 3.04967 0.01437 2.99813 -2.99067 -0.00691 2.24887 -0.89622 -1.05026 2.08783 -3.13372 -0.01332 -0.03180 3.08859 3.12073 -0.00076 0.01774 -3.10375 -0.01539 -3.04881 -3.00598 0.24379 0.87407 -2.26335 -2.45321 0.69256 -3.13559 0.01415 0.00948 -3.12396 3.13581 -0.01997 -0.00926 3.11815 0.53505 -2.59470 -2.72407 0.42937 0.02120 -3.09010 -3.09942 0.07246 0.00755 -3.13645 3.12856 -0.01545 0.00344 3.12802 3.11457 -0.04403 -2.63106 -0.51454 1.57066 0.54036 2.65688 -1.54110 3.13749 -0.00192 -0.01235 3.13143 0.00135 -3.14146 -3.12605 0.01433 -0.01797 3.14072 3.12604 0.00155 3.13789 -0.00295 -0.00590 3.13645 0.00615 -3.13619 -3.13423 0.00661 -0.00001 -0.00006 -0.00004 0.00010 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00002 -0.00014 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00004 3.70639 2.67279 2.67227 2.69604 2.65148 1.88270 2.63664 1.88224 2.36103 2.36429 2.63326 2.65606 2.71829 2.57261 2.66776 2.79985 2.66708 2.67484 2.71522 2.79885 2.68277 2.68657 2.80282 2.66721 2.06389 2.66345 2.06520 2.67166 2.84081 2.66033 2.06284 2.66355 2.06916 2.66691 2.06750 2.06703 2.66388 2.67361 2.06828 2.06637 1.89937 1.89583 1.96635 2.04455 2.27126 1.82198 1.83799 2.15012 2.28700 2.11184 2.06373 2.10696 1.84832 2.24104 2.18232 2.09985 2.09631 2.08702 1.95000 2.11556 2.21255 2.07456 2.11343 2.09499 2.08599 2.07820 2.11882 2.11516 2.07894 2.08868 2.07906 2.09205 2.11204 2.09720 2.09288 2.09301 2.10473 2.08719 2.09127 2.07852 2.09744 2.10709 2.13350 1.95933 2.19035 1.86606 1.84460 1.96717 1.84573 1.97033 1.96041 2.07301 2.08144 2.12873 2.10598 2.09403 2.08317 2.14853 1.95753 2.17706 2.06832 2.10756 2.10730 0.02115 -3.11623 0.02936 -3.10072 0.00032 -3.09761 -0.00956 3.00938 3.08122 -0.18303 2.53187 -0.57105 -0.55702 2.62324 0.00923 3.04982 0.01426 2.99787 -2.99118 -0.00757 2.24954 -0.89547 -1.04914 2.08904 -3.13383 -0.01370 -0.03187 3.08826 3.12078 -0.00064 0.01775 -3.10367 -0.01524 -3.04897 -3.00567 0.24378 0.87637 -2.26085 -2.45109 0.69488 -3.13553 0.01415 0.00946 -3.12404 3.13563 -0.02013 -0.00935 3.11807 0.53347 -2.59639 -2.72532 0.42801 0.02123 -3.08967 -3.09913 0.07316 0.00762 -3.13634 3.12856 -0.01540 0.00349 3.12800 3.11421 -0.04447 -2.63014 -0.51350 1.57162 0.54168 2.65832 -1.53974 3.13752 -0.00181 -0.01226 3.13160 0.00148 -3.14134 -3.12594 0.01443 -0.01808 3.14070 3.12590 0.00149 3.13789 -0.00295 -0.00598 3.13637 0.00611 -3.13624 -3.13427 0.00657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.004411 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.029256e-08 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 25 26 26 28 25 24 24 24 23 37 27 38 23 27 10 11 12 15 13 14 16 17 15 23 19 20 27 18 29 21 30 22 24 25 31 26 32 22 33 34 28 28 35 36 1.9613 1.4145 1.4141 1.4266 1.4031 0.9963 1.3953 0.996 1.2494 1.2511 1.3935 1.4055 1.4385 1.3613 1.4118 1.4816 1.4114 1.4155 1.4369 1.4811 1.4197 1.4217 1.4832 1.4114 1.0922 1.4094 1.0929 1.4138 1.5033 1.4078 1.0916 1.4095 1.095 1.4113 1.0941 1.0938 1.4097 1.4148 1.0945 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 27 10 10 11 9 9 9 13 9 9 16 11 11 15 11 11 19 10 10 13 12 12 18 12 12 21 16 16 22 14 14 25 14 14 26 17 17 22 18 18 21 5 5 7 2 2 2 3 3 4 1 1 19 20 20 28 6 6 8 25 25 26 5 6 9 9 9 10 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 37 38 11 12 12 15 13 14 14 16 17 17 15 23 23 19 20 20 13 27 27 18 29 29 21 30 30 22 24 24 25 31 31 26 32 32 22 33 33 21 34 34 7 13 13 3 4 18 4 18 18 19 28 28 28 35 35 8 15 15 26 36 36 108.8229 108.6217 112.6655 117.1387 130.1375 104.392 105.3089 123.1895 131.0367 121.0046 118.2399 120.7178 105.8985 128.4059 125.0373 120.3171 120.1052 119.5774 111.7274 121.202 126.7788 118.8638 121.0895 120.0356 119.5196 119.0726 121.3975 121.1913 119.1103 119.6757 119.1229 119.8646 121.0108 120.1602 119.912 119.9228 120.5926 119.5857 119.8216 119.0891 120.174 120.7296 122.236 112.2639 125.4996 106.9139 105.6921 112.7072 105.7566 112.8924 112.3221 118.7752 119.259 121.9657 120.664 119.9799 119.3561 123.1037 112.1509 124.7418 118.5067 120.7542 120.7391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 11 12 10 10 12 12 10 10 11 11 9 9 9 9 14 14 9 9 13 13 9 9 17 17 9 9 16 16 11 11 23 23 11 11 15 15 11 11 20 20 11 11 19 19 10 10 13 13 12 12 29 29 12 12 30 30 16 16 24 24 16 16 16 22 22 22 14 14 31 31 14 14 32 32 17 17 33 33 1 1 19 19 20 20 35 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 23 23 27 27 10 10 11 11 11 11 12 12 12 12 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 7 13 8 15 15 15 13 14 13 14 16 17 16 17 13 27 15 23 15 23 19 20 19 20 18 29 18 29 21 30 21 30 10 27 10 27 5 7 5 7 25 31 25 31 26 32 26 32 6 8 6 8 22 24 22 24 22 33 22 33 21 34 21 34 2 3 4 2 3 4 1 28 1 28 28 35 28 35 18 34 18 34 26 36 26 36 25 36 25 1.2304 -178.5396 1.6845 -177.6498 0.0157 -177.4903 -0.5501 172.4023 176.5465 -10.5011 145.0886 -32.6928 -31.9006 150.3179 0.5357 174.7332 0.8235 171.7804 -171.3528 -0.3959 128.8508 -51.3496 -60.1756 119.6239 -179.5487 -0.7634 -1.8222 176.9631 178.8044 -0.0434 1.0163 -177.8315 -0.8817 -174.6837 -172.2299 13.9681 50.0806 -129.6804 -140.5585 39.6805 -179.656 0.811 0.5433 -178.9897 179.6686 -1.1443 -0.5303 178.6567 30.6561 -148.6653 -156.0777 24.6009 1.2146 -177.0498 -177.5838 4.1518 0.4328 -179.7052 179.2531 -0.885 0.1969 179.2226 178.4516 -2.5228 -150.7488 -29.4809 89.9924 30.9601 152.228 -88.2987 179.7648 -0.1099 -0.7077 179.4175 0.0774 -179.9922 -179.1095 0.8208 -1.0297 179.9503 179.1087 0.0886 179.7879 -0.169 -0.3379 179.7052 0.3524 -179.6907 -179.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 445.1028095999998 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1.481075 3.304914 2.588775 5.717616 6.066263 7.118682 3.597928 4.363446 7.401757 7.867780 0.000000 6.804486 1.414453 1.414141 1.426552 7.998399 8.869163 9.126492 9.313347 4.993466 6.120413 5.503278 3.804106 6.837823 5.083827 7.102029 2.513324 4.318957 1.503348 5.464191 4.871737 3.812735 2.522563 8.029366 0.000000 1.961342 6.980634 5.016403 5.401891 4.059244 8.337349 5.809170 7.572787 4.869041 6.076122 3.798973 5.213454 4.675057 2.437755 5.955361 4.636306 6.539566 5.598500 1.407795 2.806576 7.247577 6.849499 4.795193 5.613011 0.000000 4.241639 6.423638 5.092962 4.489318 5.259112 8.175830 6.207945 8.036435 4.495101 5.790012 3.808737 4.503618 4.948769 2.453856 5.981340 4.102289 5.509292 4.816784 2.830645 1.409497 6.063055 5.763497 5.394337 5.052313 2.427468 0.000000 8.556701 9.459864 8.401153 9.196105 4.335802 1.395253 3.286488 1.251125 3.601781 2.478980 3.717554 4.861227 2.610870 5.145529 1.483232 5.980624 5.254701 7.209426 5.886528 6.055053 6.623166 7.499309 3.188714 8.459172 7.261340 7.403280 0.000000 2.921771 6.790841 5.114319 4.887309 5.094648 8.884941 6.490184 8.406804 5.226011 6.522663 4.326980 5.338347 5.364333 2.845360 6.563654 4.728459 6.512065 5.473248 2.463806 2.454065 7.069122 6.618354 5.592194 5.428604 1.409676 1.414810 7.945604 0.000000 5.172062 4.001329 2.482329 3.370276 5.312832 6.745159 6.489256 6.812451 2.732609 3.989701 2.913190 2.185576 4.212595 2.637932 4.679069 1.092174 3.451075 2.174446 3.080330 3.021809 3.922555 3.446643 5.350290 2.715738 3.742481 3.705281 6.079404 4.033381 0.000000 8.940026 6.115861 6.106263 6.075867 6.862236 4.394485 6.516574 5.929736 2.645631 2.519801 3.971162 2.168240 4.543785 4.879548 3.794980 3.437453 1.092855 3.908614 6.152156 4.865682 2.187642 3.447647 5.951749 5.411554 7.162535 6.113686 4.709156 7.171290 4.342750 0.000000 3.017870 7.301560 5.271877 6.286705 2.446611 6.786225 4.492446 5.720608 3.900548 4.802185 2.731471 4.653682 3.193287 2.179533 4.442072 4.394959 6.046241 5.653398 1.091606 3.444912 7.006149 6.851560 3.307573 5.993959 2.181047 3.922201 5.579047 3.452897 3.492482 6.507794 0.000000 5.862751 6.315030 5.396075 4.825882 5.086658 6.409680 5.347233 6.745908 2.967380 4.101981 2.731307 3.029363 3.842618 2.184643 4.486215 3.294416 3.766565 4.157484 3.448008 1.094963 4.552075 4.722945 4.660460 5.014561 3.901431 2.173792 5.888601 3.443678 3.406644 4.154315 4.350730 0.000000 10.025858 4.876345 5.797501 5.325563 8.946956 6.791292 8.901231 8.351158 4.616779 4.864854 5.900943 3.431186 6.785690 6.404905 6.200758 3.925008 2.169380 3.428732 7.566982 6.076470 1.094076 2.173572 8.221521 4.693476 8.298264 6.988861 7.156099 8.063505 5.016412 2.519072 8.054567 5.374999 0.000000 9.165190 2.520351 4.030621 3.351489 9.325604 8.527088 9.863522 9.629050 5.356976 6.095301 6.374378 3.918977 7.565484 6.407808 7.364172 3.449034 3.443874 2.179389 7.254900 6.005847 2.183061 1.093822 8.953471 2.732188 7.666448 6.517686 8.554204 7.345509 4.344584 4.358221 7.807550 5.628345 2.514307 0.000000 5.093785 6.595084 5.566573 4.506739 6.258697 8.840690 7.008305 8.886214 5.207866 6.478300 4.687870 5.043858 5.828460 3.445735 6.764548 4.656437 5.845894 5.130587 3.925129 2.174015 6.236439 5.913188 6.295683 5.309913 3.419668 1.094492 8.180383 2.172064 4.437932 6.444986 5.016669 2.502651 7.067669 6.551062 0.000000 3.027390 7.212851 5.594345 5.187672 6.006066 9.972790 7.442977 9.465874 6.295498 7.605853 5.420438 6.318747 6.440542 3.938821 7.654823 5.604722 7.447541 6.183207 3.452622 3.447048 7.889331 7.325547 6.588626 5.926975 2.181596 2.186070 9.029604 1.093484 4.911566 8.146240 4.354223 4.349255 8.863077 7.949793 2.510329 0.000000 5.084168 10.243426 8.364658 9.184011 0.996286 6.264617 2.393833 4.536468 5.293569 5.546803 4.005539 6.565394 3.252183 4.119450 4.459743 6.889705 7.724343 8.276007 3.718114 5.211741 8.979046 9.232735 1.965557 8.919697 4.573700 5.846347 4.928506 5.586901 6.257584 7.757057 3.191182 5.813201 9.884795 10.286065 6.806307 6.402678 0.000000 10.508496 10.655572 9.889114 10.609976 6.226009 0.996038 4.837240 2.399055 5.097732 3.756304 5.510522 6.125609 4.515711 6.961223 3.245588 7.379146 6.112611 8.444932 7.802990 7.722142 7.370885 8.456224 5.031556 9.802217 9.170069 9.107598 1.956106 9.774387 7.667022 5.311743 7.524674 7.373820 7.646585 9.434261 9.787955 10.860728 6.720111 0.000000 0.1373038 0.1215511 0.0706462 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= 289 289 289 289 289 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17578 NPrTT= 91981 LenC2= 14679 LenP2D= 46018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 6.81D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 287 288 288 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1413.01995637389 -1412.28775309251 0.732203281384 -1413.11607390019 -0.828320807680 -1413.38111692388 -0.265043023697 -1413.50133057564 -0.120213651758 -1413.54931638894 -0.047985813301 -1413.55195121734 -0.002634828400 -1413.55269427300 -0.000743055653 -1413.55278815663 -0.000093883632 -1413.55279374467 -0.000005588045 -1413.55279451029 -0.000000765621 -1413.55279477743 -0.000000267140 -1413.55279481555 -0.000000038114 -1413.55279482073 -0.000000005180 -1413.55279482145 -0.000000000726 -1413.55279482147 -0.000000000019 -1413.55279482153 -0.000000000062 -1413.55279482 17 1.400592006570e+03 -8.513131969035e+03 3.097271939811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294041 IEndB= 294041 NGot= 983040000 MDV= 982853502 LenX= 982853502 LenY= 982762460 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. -8.21591115e-01 4.91499047e-01 9.70005113e-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 35 9 9 9 8 8 8 8 7 7 6 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 -0.010966354 -0.010962512 -0.018990150 -0.031690875 0.026108213 0.008395226 0.007620638 -0.011241490 -0.044745263 0.000486676 -0.039212651 0.026370570 -0.030277051 -0.005761006 -0.011988091 -0.021962209 0.023132748 0.001512503 0.017621332 -0.003375509 0.009826604 0.019012004 -0.012819023 -0.004587037 -0.022989581 -0.001761002 0.001677628 0.003735394 0.024867280 -0.001954038 -0.003406292 -0.006980409 -0.004866312 -0.005520049 -0.001614859 0.001377106 -0.002099415 -0.004243753 -0.003683704 -0.003011699 -0.008329397 0.006684696 0.020568316 0.010084125 0.000083900 -0.020928473 0.004368328 -0.015137719 0.002763346 0.019953140 0.010874438 -0.003270426 0.009396449 0.005699276 0.001217223 -0.007517575 -0.014887098 0.003001573 0.002891249 0.012739464 0.000568073 0.004689270 0.000889806 -0.013903525 0.008749369 0.004864040 0.026439610 -0.012562544 0.005606398 0.015446842 0.015601264 0.005775477 0.007131732 0.006340386 0.007096776 -0.001245757 -0.001974002 0.006394524 0.027474233 0.003500144 -0.005322462 -0.010869396 -0.011674635 0.006885184 0.008495777 -0.013095726 -0.000627470 0.007040198 -0.002179156 -0.001522860 0.001886679 0.000696109 -0.003436172 0.003751248 0.003629492 0.002587038 -0.000286747 0.004905837 0.001608122 -0.005800157 0.000093489 -0.000291289 -0.001784029 -0.002137554 0.004960024 -0.003923206 -0.003818358 -0.000981627 0.009016540 -0.005654978 0.002403180 0.010657807 -0.002090751 -0.001290687 0.044745263 0.012336187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.59710158003 -1413.59721014207 -0.000108562039 -1413.59721025686 -0.000000114792 -1413.59721075794 -0.000000501081 -1413.59721092347 -0.000000165528 -1413.59721098251 -0.000000059043 -1413.59721098330 -0.000000000783 -1413.59721098351 -0.000000000219 -1413.59721098361 -0.000000000092 -1413.59721098 9 1.398442429397e+03 -8.352437632471e+03 3.018131329071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294041 IEndB= 294041 NGot= 983040000 MDV= 982853502 LenX= 982853502 LenY= 982762460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.316461 -24.316278 -24.309337 -18.824445 -18.820915 -18.779252 -18.778545 -14.125424 -14.065470 -10.165289 -10.058240 -10.055761 -9.996897 -9.996184 -9.983047 -9.976477 -9.969472 -9.961332 -9.958369 -9.957184 -9.952366 -9.949279 -9.948631 -9.942988 -9.941699 -9.941293 -9.940580 -1.198981 -1.125677 -1.117372 -1.031219 -1.028542 -1.010058 -0.950561 -0.947924 -0.848219 -0.827891 -0.808427 -0.785959 -0.760958 -0.745324 -0.722228 -0.713443 -0.693066 -0.663697 -0.654419 -0.644908 -0.600930 -0.592669 -0.584191 -0.575458 -0.558090 -0.545223 -0.526242 -0.525337 -0.522294 -0.503807 -0.481869 -0.478095 -0.474387 -0.462514 -0.461736 -0.443205 -0.436545 -0.431584 -0.425769 -0.423594 -0.419450 -0.410784 -0.402334 -0.400310 -0.399287 -0.397840 -0.392392 -0.380772 -0.378687 -0.371788 -0.369718 -0.363754 -0.359346 -0.354408 -0.352753 -0.349213 -0.345417 -0.345292 -0.337242 -0.303574 -0.299801 -0.290872 -0.284285 -0.281528 -0.275190 -0.270914 -0.266373 -0.256232 -0.250732 -0.244504 -0.240086 -0.235672 -0.110629 -0.101520 -0.094572 -0.076588 -0.068652 -0.060995 -0.058523 -0.031121 0.016120 0.019750 0.025131 0.027662 0.028338 0.035863 0.040487 0.048716 0.058598 0.064159 0.069730 0.082144 0.088770 0.101134 0.101816 0.115144 0.117667 0.119873 0.123176 0.131464 0.137745 0.141287 0.142931 0.156630 0.158778 0.169677 0.174110 0.185612 0.191308 0.199075 0.209097 0.212168 0.217917 0.222943 0.231048 0.234770 0.239802 0.256169 0.259479 0.263661 0.268533 0.270648 0.277887 0.280351 0.285436 0.289046 0.298213 0.303125 0.309709 0.317260 0.322267 0.324382 0.326669 0.333476 0.338731 0.339669 0.347066 0.349143 0.357960 0.360888 0.365073 0.366913 0.371244 0.374769 0.379449 0.384806 0.386459 0.392045 0.401843 0.404569 0.409550 0.420508 0.424473 0.428705 0.431982 0.435879 0.446825 0.459770 0.462091 0.466862 0.467643 0.479250 0.487877 0.494134 0.500796 0.513680 0.529865 0.533936 0.542881 0.558112 0.568559 0.582806 0.591938 0.596972 0.599259 0.605820 0.607587 0.617538 0.627405 0.640576 0.642662 0.647998 0.665762 0.669414 0.684345 0.689294 0.702218 0.727379 0.736637 0.748576 0.749909 0.764260 0.767232 0.769859 0.791436 0.804301 0.808579 0.824909 0.834957 0.852249 0.858097 0.872303 0.879403 0.895543 0.902861 0.907611 0.924374 0.925540 0.940449 0.941631 0.954913 0.969811 0.974767 0.991833 0.999791 1.009622 1.014425 1.021112 1.045838 1.063575 1.079705 1.087483 1.090534 1.097962 1.119010 1.128717 1.133530 1.150241 1.157169 1.174523 1.218262 1.243455 1.257595 1.347107 1.362498 1.426709 1.457035 1.486898 1.497180 1.562667 1.593634 1.679256 1.745239 1.798804 1.845059 2.163861 7.568712 22.198340 22.263571 22.389849 22.406930 22.480918 22.511609 22.515596 22.523278 22.528953 22.569564 22.602826 22.610187 22.642107 22.667617 22.671978 22.735244 22.743827 22.752483 31.466562 31.511847 41.436066 41.444779 41.521100 41.541760 52.901654 52.922033 53.047699 37.166646 37.166674 37.167139 29.115967 29.115960 29.116850 29.117006 22.044536 22.046643 15.964900 15.956395 15.956268 15.955550 15.953828 15.956888 15.951561 15.953199 15.953870 15.951749 15.952840 15.954522 15.954074 15.955427 15.954885 15.953150 15.954046 15.955666 3.297096 3.869457 3.880881 2.458382 2.517342 1.959201 2.838358 2.866567 1.669356 1.465419 1.752666 1.507652 1.132309 1.793282 1.730514 1.694187 1.438593 2.077555 1.880658 1.846022 1.624959 1.857566 2.018322 1.474625 1.704542 1.946890 2.395811 2.666823 1.799203 1.380427 1.586718 1.487869 1.472813 1.577446 1.669212 1.507376 1.570068 1.427095 1.667726 1.863952 2.354479 1.455653 1.545264 2.835969 2.484313 2.058363 1.726993 1.983159 2.020079 1.392357 3.199125 2.103307 2.090251 2.468189 2.916958 2.278033 1.947673 1.855013 1.348877 1.268712 1.395744 2.345714 1.723044 2.193728 1.359845 1.395518 0.847887 1.902691 1.831737 1.914776 2.181308 1.175280 1.805918 2.021180 1.697984 1.580116 1.456821 1.759064 1.790338 2.085006 1.603109 2.994319 2.212531 2.772259 2.073039 1.777856 0.855567 1.335183 0.934489 1.560803 1.642596 1.758894 1.881069 1.711539 1.967714 1.753141 1.351922 1.344169 1.897853 1.916864 1.983779 1.850710 1.968490 1.634825 1.639706 1.743875 2.301185 1.414098 1.243676 1.324439 1.664100 1.482935 1.496836 1.582319 1.527268 1.512627 1.469825 1.804703 1.593180 1.613268 1.457134 1.538284 2.114570 2.075321 1.711179 1.748668 1.731008 1.776029 1.606885 1.776266 1.501224 1.751654 1.641622 1.780672 1.769035 1.608962 1.910492 1.603044 1.688302 1.769845 1.859811 1.814075 2.050934 1.594366 1.950879 2.075828 1.702014 2.092817 2.101709 2.022750 1.887989 1.907589 1.862949 1.775180 1.813972 2.245714 1.806463 2.135001 1.936132 2.261419 1.958535 2.003195 2.519252 2.314411 2.819904 2.073803 2.105947 2.194331 2.674954 2.352225 2.321044 3.305611 2.507782 2.906265 2.458044 2.558487 2.461768 2.110079 2.070425 2.101878 2.494835 2.479036 2.257346 2.566589 2.277006 2.268112 2.318902 2.259246 2.444374 2.719127 2.507034 2.988966 2.710457 2.707309 2.899723 2.821447 2.663117 2.733487 2.673287 2.981580 2.700996 2.911332 2.817301 2.856414 2.924350 2.842151 2.940974 2.960640 2.871775 3.024858 2.927615 2.923994 3.019116 2.753689 3.019816 3.051821 2.996430 3.018888 3.075733 3.041411 3.314717 2.909950 3.147659 2.976154 3.346116 3.060884 2.710657 2.827574 2.985660 3.055454 2.960005 2.774185 2.872567 2.868212 2.873068 3.391954 3.095532 3.725049 4.158517 4.737456 4.732043 5.162383 5.267099 6.326138 6.356732 6.456165 3.389607 57.406938 57.407132 57.394702 57.408398 57.403783 57.400606 57.404202 57.405826 57.405123 57.402876 57.399711 57.394530 57.395067 57.397500 57.400429 57.394774 57.385564 57.380465 80.086145 80.050035 105.855190 105.854638 105.843173 105.838976 135.440616 135.437900 135.432426 1.398442429397D+03 PT35415.100S 2017-09-20T19:51:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br F F F O O O O N N C 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 0.040658 -0.146915 -0.144861 -0.142431 -0.418114 -0.406917 -0.199152 -0.206708 -0.276124 0.023834 0.217962 0.506441 -0.052805 0.380729 -0.080546 -0.413817 -0.398154 0.239001 -0.364041 -0.377344 -0.189762 -0.410335 0.093771 0.252145 -0.228507 -0.205134 0.117763 -0.185065 0.311528 0.295355 0.303463 0.256519 0.250242 0.275810 0.245343 0.256902 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0.04049 0.04872 0.05860 0.06416 0.06973 0.08214 0.08877 0.10113 0.10182 0.11514 0.11767 0.11987 0.12318 0.13146 0.13774 0.14129 0.14293 0.15663 0.15878 0.16968 0.17411 0.18561 0.19131 0.19908 0.20910 0.21217 0.21792 0.22294 0.23105 0.23477 0.23980 0.25617 0.25948 0.26366 0.26853 0.27065 0.27789 0.28035 0.28544 0.28905 0.29821 0.30312 0.30971 0.31726 0.32227 0.32438 0.32667 0.33348 0.33873 0.33967 0.34707 0.34914 0.35796 0.36089 0.36507 0.36691 0.37124 0.37477 0.37945 0.38481 0.38646 0.39204 0.40184 0.40457 0.40955 0.42051 0.42447 0.42871 0.43198 0.43588 0.44683 0.45977 0.46209 0.46686 0.46764 0.47925 0.48788 0.49413 0.50080 0.51368 0.52987 0.53394 0.54288 0.55811 0.56856 0.58281 0.59194 0.59697 0.59926 0.60582 0.60759 0.61754 0.62740 0.64058 0.64266 0.64800 0.66576 0.66941 0.68434 0.68929 0.70222 0.72738 0.73664 0.74858 0.74991 0.76426 0.76723 0.76986 0.79144 0.80430 0.80858 0.82491 0.83496 0.85225 0.85810 0.87230 0.87940 0.89554 0.90286 0.90761 0.92437 0.92554 0.94045 0.94163 0.95491 0.96981 0.97477 0.99183 0.99979 1.00962 1.01443 1.02111 1.04584 1.06357 1.07970 1.08748 1.09053 1.09796 1.11901 1.12872 1.13353 1.15024 1.15717 1.17452 1.21826 1.24345 1.25759 1.34711 1.36250 1.42671 1.45703 1.48690 1.49718 1.56267 1.59363 1.67926 1.74524 1.79880 1.84506 2.16386 7.56871 22.19834 22.26357 22.38985 22.40693 22.48092 22.51161 22.51560 22.52328 22.52895 22.56956 22.60283 22.61019 22.64211 22.66762 22.67198 22.73524 22.74383 22.75248 31.46656 31.51185 41.43607 41.44478 41.52110 41.54176 52.90165 52.92203 53.04770 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.21489 0.78759 1.35767 1.11550 1.18559 0.53945 0.33330 0.38869 0.02484 0.01678 0.01685 1.13103 0.86123 1.03090 0.91195 1.24752 1.27760 1.38453 0.39948 0.42646 0.49086 1.13103 0.86123 1.03064 0.91397 1.41095 1.29450 1.20416 0.49708 0.43161 0.38624 1.13105 0.86124 1.03157 0.91326 1.35748 1.29417 1.25224 0.46785 0.43787 0.41672 1.13237 0.85936 0.95356 0.89980 1.20265 1.02814 1.21172 0.43295 0.24922 0.45389 1.13238 0.85934 0.95676 0.89428 1.12388 1.08184 1.23473 0.33901 0.30866 0.46924 1.13256 0.85911 0.97970 0.86401 1.04731 1.26100 1.05805 0.23137 0.43655 0.33906 1.13256 0.85912 0.97898 0.86610 1.14966 1.19170 1.02502 0.31169 0.38771 0.31711 1.15929 0.83083 0.83378 0.76830 0.96620 0.96257 1.11487 0.14225 0.14478 0.41588 1.16009 0.82986 0.91137 0.85601 0.82952 1.08844 0.89480 -0.01561 0.19838 0.26434 1.17434 0.81384 0.75762 0.37850 0.92040 0.81921 0.83782 -0.11617 -0.05255 0.20078 1.17434 0.81406 0.76532 0.29625 0.82954 0.90464 0.85274 -0.12439 -0.06294 0.08951 1.17423 0.81386 0.74427 0.51206 0.89088 0.89756 0.85608 -0.03464 -0.05700 0.22874 1.17431 0.81388 0.75077 0.43031 0.84451 0.87434 0.89951 0.09903 -0.03157 -0.16142 1.17430 0.81386 0.76494 0.41399 0.88434 0.88515 0.83686 -0.04930 0.08006 0.22409 1.17433 0.81391 0.75065 0.58203 0.90299 0.91825 0.80903 0.06964 0.20774 0.22036 1.17438 0.81403 0.75700 0.56844 0.95920 0.87506 0.77908 0.13841 0.11404 0.19982 1.17428 0.81403 0.75563 0.40457 0.88269 0.90171 0.84806 -0.16094 -0.09434 0.15254 1.17438 0.81390 0.75589 0.56206 0.83642 0.85703 0.92300 0.10488 0.03136 0.23820 1.17438 0.81395 0.75197 0.55391 0.82794 0.89605 0.88828 0.14781 0.17272 0.13057 1.17440 0.81412 0.75618 0.53598 0.90710 0.90851 0.79342 -0.06531 0.15939 0.20878 1.17439 0.81404 0.75434 0.57654 0.95403 0.87553 0.78134 0.16046 0.08972 0.18103 1.17459 0.81380 0.79808 0.29071 0.85412 0.83399 0.76000 0.11531 0.13539 0.12512 1.17489 0.81370 0.81342 0.37392 0.84416 0.72909 0.70974 0.10415 0.09794 0.08686 1.17453 0.81397 0.74618 0.68919 0.87215 0.80799 0.84583 0.15514 0.07453 0.03415 1.17441 0.81413 0.75686 0.52411 0.83234 0.86647 0.90718 0.16027 0.02366 0.15334 1.17458 0.81385 0.80184 0.24379 0.89005 0.78965 0.77502 0.15248 0.09300 0.13697 1.17441 0.81408 0.75742 0.54052 0.84229 0.89670 0.86953 0.17782 0.13690 -0.01341 0.50908 0.18843 0.50806 0.19732 0.50735 0.19304 0.51447 0.22483 0.51334 0.24049 0.51081 0.21883 0.51374 0.24307 0.51125 0.22979 0.47016 0.13963 0.47221 0.13945 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 Br F F F O O O O N N C 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 0.018864 -0.161554 -0.161420 -0.163427 -0.423653 -0.400113 -0.208716 -0.219647 -0.338756 -0.017192 0.266205 0.460933 -0.026048 0.306342 -0.028297 -0.448930 -0.379465 0.321768 -0.297108 -0.357583 -0.192566 -0.361414 0.098885 0.252136 -0.213660 -0.212758 0.128759 -0.196257 0.302498 0.294612 0.299615 0.260701 0.246172 0.270360 0.243190 0.258962 0.390213 0.388348 0.00000 -5.15631330e-01 6.61758890e-01 1.19572235e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3106 1.6820 3.0392 3.7126 -191.9335 -149.7818 -165.8632 1.3054 -9.0586 3.1447 -22.7406 19.4110 3.3296 1.3054 -9.0586 3.1447 48.2794 183.3034 58.9084 30.5108 103.3488 38.4358 -7.5948 43.2020 35.8860 7.5706 -8921.6608 -6003.6832 -992.1031 444.8350 102.4006 -78.8451 -186.5096 163.8910 -302.5732 -1978.1256 -1628.5441 -1153.0694 -54.2917 -127.6428 20.8459 0 -1413.597211 7.777E-9 2.172E-5 -16.907098,14.4316286,2.4754694,0.9705517,-6.7348289,2.337976 C01 [X(C18H10Br1F3N2O4)] -0.5156313 0.6617589 1.1957224 @ 0.000002731 0.000007576 -0.000007908 0.000034875 -0.000043920 0.000017851 -0.000002167 0.000017212 0.000031352 -0.000049197 -0.000062183 0.000053741 0.000001814 0.000016828 0.000014934 0.000012322 0.000005582 0.000010204 -0.000022140 0.000002279 0.000012406 -0.000017503 0.000024285 0.000027654 -0.000030597 0.000023377 0.000028045 0.000000392 -0.000021063 0.000016723 0.000028215 -0.000004857 -0.000016736 -0.000002969 0.000005624 0.000006285 -0.000008871 0.000003408 0.000031002 -0.000003914 0.000001997 0.000002989 0.000007240 -0.000042008 -0.000033550 -0.000002423 -0.000009951 0.000024100 -0.000009762 -0.000003529 0.000006448 0.000000476 -0.000031398 -0.000049236 0.000001009 -0.000001246 -0.000008313 -0.000001031 0.000002156 -0.000012070 -0.000000689 -0.000011194 0.000008886 0.000004480 0.000001125 0.000014663 0.000012263 0.000016896 -0.000031114 0.000036607 0.000108551 -0.000077183 0.000006107 0.000012886 0.000000628 0.000001524 -0.000001103 -0.000009504 0.000000218 -0.000023144 -0.000016473 -0.000000567 -0.000009104 -0.000016675 0.000002943 0.000017684 -0.000013510 -0.000000615 -0.000004213 0.000004698 -0.000000697 0.000003283 -0.000007629 -0.000001971 -0.000011491 -0.000003118 -0.000002740 -0.000003624 0.000004918 0.000003827 -0.000000695 0.000003130 -0.000001748 -0.000003575 -0.000010363 0.000002972 0.000001073 -0.000013619 -0.000003846 0.000010129 -0.000007369 0.000003435 0.000006347 0.000013713 445.1028095999998 AuxInfo=1/0/N:26,21,20,22,28,17,19,16,14,18,25,12,13,15,11,23,27,24,1,2,3,4,10,9,5,7,6,8/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,26.1,28.1/rA:38BrFFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s11;s11;s10s13;s12;s12;s16;s14;s14;s17;s18s21;s5s7s13;s2s3s4s18;s1s19;s20;s6s8s15;s25s26;s16;s17;s19;s20;s21;s22;s26;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000176576 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H10BrF3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 445.1028095999998 0 1 AuxInfo=1/0/N:26,21,20,22,28,17,19,16,14,18,25,12,13,15,11,23,27,24,1,2,3,4,10,9,5,7,6,8/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,26.1,28.1/rA:38BrFFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s11;s11;s10s13;s12;s12;s16;s14;s14;s17;s18s21;s5s7s13;s2s3s4s18;s1s19;s20;s6s8s15;s25s26;s16;s17;s19;s20;s21;s22;s26;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32271.inp" -scrdir="/scratch/" chk=000176576-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 000176576 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 79 19 19 19 16 16 16 16 14 14 12 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 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000042 0.066372 0.013957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.156173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2522.2666900342 301 707 301 99 99 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 38 38 38 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 0 445.1028095999998 AuxInfo=1/0/N:26,21,20,22,28,17,19,16,14,18,25,12,13,15,11,23,27,24,1,2,3,4,10,9,5,7,6,8/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,26.1,28.1/rA:38BrFFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s11;s11;s10s13;s12;s12;s16;s14;s14;s17;s18s21;s5s7s13;s2s3s4s18;s1s19;s20;s6s8s15;s25s26;s16;s17;s19;s20;s21;s22;s26;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.050106 0.000000 5.896391 2.272518 0.000000 6.614069 2.264337 2.265054 0.000000 4.814005 9.306153 7.470732 8.328540 0.000000 9.758011 9.752468 8.994777 9.642682 5.673850 0.000000 6.908444 10.404567 8.901456 9.455617 2.323807 4.409307 0.000000 8.642570 10.342101 9.099683 10.056253 4.124975 2.327836 3.092333 0.000000 6.533507 6.111413 5.120114 5.615108 4.346341 4.133323 4.569101 4.556760 0.000000 7.647823 7.096898 6.266474 6.864128 4.663124 2.793884 4.373930 3.588373 1.393490 0.000000 5.423034 6.772788 5.383810 5.930207 3.068688 4.613665 3.633802 4.390504 1.405490 2.329519 0.000000 6.910114 4.824928 4.210491 4.498776 5.602929 5.156721 5.976039 5.879609 1.438484 2.416558 2.578994 0.000000 6.071459 8.060412 6.652662 7.331789 2.395215 3.734714 2.429774 3.093896 2.239707 2.316489 1.411777 3.656893 0.000000 4.244589 6.465926 4.882655 5.210168 3.289878 6.067234 4.341952 5.712326 2.539795 3.732783 1.481643 3.154211 2.633442 0.000000 7.390486 8.178118 7.068219 7.765805 3.671771 2.388994 3.125222 2.424943 2.176717 1.361343 2.273568 3.528855 1.436878 3.732359 0.000000 6.195784 3.676511 2.815860 3.274845 5.925079 6.430204 6.761972 6.871094 2.480476 3.647991 3.137681 1.411367 4.420006 3.154192 4.601646 0.000000 8.286095 5.049791 5.049516 5.013582 6.785708 5.169170 6.799358 6.410394 2.449425 2.831757 3.758116 1.415481 4.623758 4.431751 4.137150 2.456929 0.000000 7.069917 2.429488 2.431840 2.433968 7.318856 7.502233 8.139972 8.157501 3.758449 4.790933 4.525611 2.430512 5.807389 4.422909 5.881708 1.411443 2.816091 0.000000 2.913257 6.838111 4.909372 5.564522 2.994081 6.983608 4.718308 6.207806 3.674321 4.782940 2.516788 4.260319 3.332317 1.419651 4.595701 3.935025 5.630319 5.134523 0.000000 4.767911 6.255511 4.981077 4.665191 4.494092 6.780549 5.198833 6.764901 3.142471 4.399278 2.515862 3.330235 3.699465 1.421681 4.620164 3.268774 4.365520 4.248413 2.455410 0.000000 8.948403 4.220431 4.832440 4.506147 8.027556 6.461895 8.173834 7.774013 3.742382 4.208964 4.976776 2.440512 5.964932 5.408145 5.529414 2.830995 1.409441 2.435259 6.519608 5.145029 0.000000 8.418307 2.832174 3.690393 3.269513 8.270038 7.530944 8.775552 8.566739 4.263179 5.031043 5.297894 2.825184 6.473661 5.413619 6.282654 2.461260 2.450075 1.413771 6.321250 5.101058 1.411278 0.000000 5.920243 9.310228 7.721598 8.404482 1.403129 4.450854 1.249426 3.156800 3.688497 3.728174 2.604729 5.076545 1.481075 3.304914 2.588775 5.717616 6.066263 7.118682 3.597929 4.363447 7.401756 7.867780 0.000000 6.804487 1.414452 1.414141 1.426553 7.998398 8.869162 9.126492 9.313347 4.993466 6.120413 5.503277 3.804105 6.837823 5.083827 7.102029 2.513323 4.318957 1.503347 5.464191 4.871737 3.812734 2.522562 8.029366 0.000000 1.961343 6.980633 5.016403 5.401890 4.059244 8.337349 5.809170 7.572787 4.869041 6.076122 3.798973 5.213454 4.675057 2.437755 5.955361 4.636306 6.539566 5.598499 1.407795 2.806576 7.247577 6.849498 4.795193 5.613011 0.000000 4.241641 6.423638 5.092963 4.489318 5.259111 8.175830 6.207945 8.036435 4.495101 5.790011 3.808737 4.503618 4.948768 2.453856 5.981340 4.102289 5.509292 4.816783 2.830646 1.409496 6.063055 5.763497 5.394337 5.052313 2.427469 0.000000 8.556701 9.459864 8.401154 9.196105 4.335802 1.395253 3.286488 1.251124 3.601781 2.478980 3.717554 4.861227 2.610870 5.145528 1.483232 5.980624 5.254701 7.209427 5.886528 6.055053 6.623166 7.499310 3.188714 8.459172 7.261340 7.403280 0.000000 2.921771 6.790841 5.114319 4.887308 5.094647 8.884941 6.490183 8.406803 5.226011 6.522662 4.326980 5.338347 5.364333 2.845360 6.563653 4.728459 6.512065 5.473247 2.463805 2.454065 7.069122 6.618354 5.592194 5.428604 1.409676 1.414811 7.945603 0.000000 5.172063 4.001328 2.482329 3.370276 5.312832 6.745160 6.489256 6.812451 2.732610 3.989701 2.913191 2.185576 4.212596 2.637932 4.679070 1.092174 3.451076 2.174445 3.080331 3.021810 3.922555 3.446643 5.350291 2.715737 3.742481 3.705281 6.079404 4.033381 0.000000 8.940026 6.115861 6.106263 6.075867 6.862236 4.394485 6.516573 5.929735 2.645631 2.519800 3.971161 2.168239 4.543786 4.879547 3.794979 3.437452 1.092854 3.908614 6.152155 4.865682 2.187642 3.447647 5.951748 5.411553 7.162534 6.113685 4.709156 7.171289 4.342749 0.000000 3.017870 7.301561 5.271878 6.286705 2.446611 6.786225 4.492446 5.720608 3.900549 4.802186 2.731472 4.653683 3.193287 2.179533 4.442073 4.394960 6.046242 5.653399 1.091606 3.444913 7.006150 6.851560 3.307573 5.993959 2.181047 3.922202 5.579047 3.452897 3.492483 6.507794 0.000000 5.862752 6.315030 5.396075 4.825882 5.086658 6.409681 5.347232 6.745908 2.967380 4.101981 2.731307 3.029364 3.842619 2.184644 4.486216 3.294416 3.766565 4.157484 3.448008 1.094963 4.552075 4.722945 4.660461 5.014561 3.901431 2.173791 5.888601 3.443677 3.406644 4.154315 4.350731 0.000000 10.025858 4.876345 5.797501 5.325563 8.946956 6.791291 8.901230 8.351157 4.616779 4.864853 5.900943 3.431186 6.785690 6.404905 6.200758 3.925008 2.169379 3.428733 7.566981 6.076470 1.094076 2.173572 8.221520 4.693476 8.298264 6.988860 7.156099 8.063504 5.016411 2.519071 8.054567 5.374999 0.000000 9.165190 2.520351 4.030621 3.351489 9.325604 8.527088 9.863522 9.629051 5.356976 6.095301 6.374378 3.918977 7.565485 6.407808 7.364172 3.449034 3.443874 2.179389 7.254900 6.005847 2.183062 1.093822 8.953471 2.732188 7.666447 6.517686 8.554205 7.345509 4.344584 4.358221 7.807550 5.628345 2.514307 0.000000 5.093785 6.595083 5.566573 4.506739 6.258697 8.840690 7.008305 8.886215 5.207866 6.478300 4.687870 5.043859 5.828460 3.445735 6.764549 4.656437 5.845894 5.130587 3.925129 2.174015 6.236439 5.913188 6.295684 5.309913 3.419668 1.094492 8.180384 2.172064 4.437933 6.444986 5.016670 2.502651 7.067668 6.551062 0.000000 3.027390 7.212850 5.594345 5.187671 6.006065 9.972790 7.442976 9.465874 6.295498 7.605853 5.420438 6.318747 6.440541 3.938821 7.654823 5.604722 7.447541 6.183206 3.452622 3.447048 7.889331 7.325547 6.588626 5.926975 2.181596 2.186071 9.029604 1.093484 4.911566 8.146239 4.354223 4.349255 8.863076 7.949792 2.510329 0.000000 5.084169 10.243426 8.364659 9.184011 0.996286 6.264617 2.393833 4.536469 5.293569 5.546803 4.005540 6.565394 3.252183 4.119450 4.459743 6.889706 7.724343 8.276008 3.718114 5.211742 8.979046 9.232735 1.965558 8.919697 4.573701 5.846348 4.928506 5.586900 6.257585 7.757057 3.191182 5.813202 9.884795 10.286065 6.806307 6.402678 0.000000 10.508497 10.655572 9.889113 10.609976 6.226009 0.996037 4.837239 2.399054 5.097731 3.756304 5.510521 6.125608 4.515711 6.961223 3.245587 7.379146 6.112611 8.444932 7.802989 7.722142 7.370885 8.456224 5.031555 9.802216 9.170069 9.107597 1.956105 9.774386 7.667022 5.311743 7.524674 7.373820 7.646584 9.434261 9.787955 10.860727 6.720110 0.000000 C18H10BrF3N2O4 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 0 445.1028095999998 AuxInfo=1/0/N:26,21,20,22,28,17,19,16,14,18,25,12,13,15,11,23,27,24,1,2,3,4,10,9,5,7,6,8/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,26.1,28.1/rA:38BrFFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s11;s11;s10s13;s12;s12;s16;s14;s14;s17;s18s21;s5s7s13;s2s3s4s18;s1s19;s20;s6s8s15;s25s26;s16;s17;s19;s20;s21;s22;s26;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1373038 0.1215511 0.0706462 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= 17578 NPrTT= 91981 LenC2= 14679 LenP2D= 46018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 6.81D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 287 287 287 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1413.08338881128 -1412.42643692435 0.656951886925 -1413.14406946565 -0.717632541294 -1413.48618721971 -0.342117754067 -1413.56564321653 -0.079455996817 -1413.59487501211 -0.029231795578 -1413.59637909264 -0.001504080533 -1413.59712901842 -0.000749925773 -1413.59722066519 -0.000091646774 -1413.59723162810 -0.000010962910 -1413.59723426206 -0.000002633963 -1413.59723439453 -0.000000132466 -1413.59723442789 -0.000000033360 -1413.59723443560 -0.000000007707 -1413.59723443748 -0.000000001883 -1413.59723443771 -0.000000000231 -1413.59723443771 0.000000000005 -1413.59723444 17 1.398442439584e+03 -8.352437783864e+03 3.018131419808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 294529 IEndB= 294529 NGot= 939524096 MDV= 939337110 LenX= 939337110 LenY= 939246068 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523411 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.50D+02 8.84D+00. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.71D+02 3.35D+00. 114 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.40D+00 1.70D-01. 114 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.43D-03 4.75D-03. 108 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 6.16D-07 6.58D-05. 31 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 8.58D-11 9.75D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.32D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 599 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.105 11.185 293.144 14.792 -30.657 149.192 558.838 18.232 549.694 28.097 -96.152 295.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7102.300S 2017-09-20T20:21:22.000+02:00 -24.31645 -24.31629 -24.30933 -18.82445 -18.82091 -18.77925 -18.77854 -14.12542 -14.06547 -10.16528 -10.05824 -10.05576 -9.99689 -9.99618 -9.98306 -9.97647 -9.96946 -9.96134 -9.95836 -9.95718 -9.95236 -9.94927 -9.94863 -9.94299 -9.94170 -9.94130 -9.94059 -1.19898 -1.12568 -1.11737 -1.03122 -1.02854 -1.01006 -0.95056 -0.94792 -0.84822 -0.82791 -0.80843 -0.78596 -0.76097 -0.74532 -0.72222 -0.71344 -0.69307 -0.66370 -0.65442 -0.64491 -0.60093 -0.59267 -0.58419 -0.57546 -0.55809 -0.54522 -0.52624 -0.52533 -0.52230 -0.50382 -0.48187 -0.47810 -0.47439 -0.46251 -0.46173 -0.44321 -0.43655 -0.43158 -0.42577 -0.42359 -0.41945 -0.41078 -0.40233 -0.40031 -0.39929 -0.39784 -0.39239 -0.38077 -0.37868 -0.37179 -0.36972 -0.36375 -0.35934 -0.35441 -0.35275 -0.34921 -0.34542 -0.34529 -0.33725 -0.30358 -0.29980 -0.29087 -0.28429 -0.28153 -0.27519 -0.27091 -0.26639 -0.25623 -0.25073 -0.24450 -0.24009 -0.23567 -0.11063 -0.10152 -0.09457 -0.07659 -0.06865 -0.06100 -0.05853 -0.03112 0.01607 0.01975 0.02508 0.02766 0.02832 0.03585 0.04044 0.04865 0.05848 0.06409 0.06972 0.08214 0.08876 0.10118 0.10182 0.11515 0.11766 0.11987 0.12318 0.13146 0.13774 0.14128 0.14294 0.15665 0.15878 0.16970 0.17411 0.18558 0.19130 0.19907 0.20912 0.21219 0.21793 0.22296 0.23107 0.23478 0.23985 0.25617 0.25949 0.26366 0.26853 0.27066 0.27788 0.28034 0.28547 0.28906 0.29821 0.30314 0.30971 0.31727 0.32226 0.32440 0.32667 0.33349 0.33871 0.33967 0.34707 0.34913 0.35796 0.36087 0.36506 0.36694 0.37125 0.37477 0.37947 0.38481 0.38645 0.39206 0.40185 0.40459 0.40952 0.42050 0.42447 0.42869 0.43198 0.43587 0.44685 0.45978 0.46209 0.46688 0.46765 0.47925 0.48785 0.49415 0.50080 0.51367 0.52985 0.53391 0.54288 0.55812 0.56858 0.58281 0.59192 0.59697 0.59924 0.60581 0.60758 0.61751 0.62738 0.64057 0.64266 0.64799 0.66576 0.66942 0.68437 0.68930 0.70224 0.72737 0.73664 0.74858 0.74990 0.76425 0.76723 0.76984 0.79145 0.80429 0.80857 0.82491 0.83495 0.85225 0.85808 0.87231 0.87939 0.89553 0.90285 0.90758 0.92440 0.92554 0.94045 0.94165 0.95493 0.96982 0.97480 0.99180 0.99983 1.00962 1.01444 1.02114 1.04585 1.06361 1.07970 1.08752 1.09058 1.09798 1.11900 1.12877 1.13354 1.15030 1.15723 1.17455 1.21826 1.24349 1.25762 1.34711 1.36249 1.42672 1.45702 1.48690 1.49719 1.56267 1.59364 1.67926 1.74525 1.79883 1.84508 2.16391 7.56871 22.19834 22.26357 22.38986 22.40693 22.48092 22.51160 22.51560 22.52328 22.52896 22.56957 22.60283 22.61019 22.64211 22.66762 22.67197 22.73525 22.74383 22.75248 31.46656 31.51185 41.43607 41.44478 41.52110 41.54176 52.90166 52.92203 53.04770 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 Br F F F O O O O N N C 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 0.018903 -0.161535 -0.161442 -0.163439 -0.423692 -0.400111 -0.208714 -0.219670 -0.338795 -0.017216 0.266318 0.461083 -0.026104 0.306310 -0.028266 -0.448828 -0.379705 0.321863 -0.297112 -0.357498 -0.192660 -0.361560 0.098878 0.252128 -0.213781 -0.212844 0.128794 -0.196232 0.302539 0.294695 0.299630 0.260676 0.246207 0.270409 0.243232 0.258974 0.390236 0.388330 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 Br F F F O O O O N N C C C C C C C C C C C C C C C C C C 0.018903 -0.161535 -0.161442 -0.163439 -0.033456 -0.011781 -0.208714 -0.219670 -0.338795 -0.017216 0.266318 0.461083 -0.026104 0.306310 -0.028266 -0.146289 -0.085010 0.321863 0.002517 -0.096822 0.053547 -0.091150 0.098878 0.252128 -0.213781 0.030388 0.128794 0.062742 0.00000 3.99596620e-01 -9.09987224e-01 1.07028220e+00 3.04104706e+02 1.11846481e+01 2.93143764e+02 1.47919465e+01 -3.06569375e+01 1.49191928e+02 -1.8087 -0.0010 -0.0007 -0.0005 3.0634 7.0721 15.7850 19.4767 20.7695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7666 19.3592 20.7593 29.0534 34.9682 46.1503 54.2999 68.4497 81.5528 103.0193 127.6996 128.4561 142.5006 175.2370 180.4091 196.4581 213.2395 238.1203 248.0400 267.7050 297.0830 305.5446 318.2509 335.1394 344.2956 357.1822 388.3515 422.3553 430.6477 437.0686 482.4630 490.6832 497.9940 524.5685 553.6791 567.2484 592.3544 607.1320 613.1274 632.2615 644.9242 650.2462 654.4051 661.7996 690.3786 694.4376 697.9375 717.1872 725.3541 754.4092 784.4223 797.3334 812.7828 815.9233 901.5564 913.7232 920.2156 933.3704 965.9559 982.1929 984.6456 987.0909 988.2519 992.0441 994.4520 1016.6173 1030.3770 1045.6923 1070.6409 1093.3315 1097.3616 1107.6002 1129.3706 1154.8173 1184.6458 1187.3509 1238.2757 1265.1865 1275.1716 1295.7039 1311.1213 1330.3354 1347.7459 1366.0579 1393.3230 1396.5504 1420.4633 1443.6603 1459.2779 1475.6472 1486.4978 1535.2330 1562.8828 1600.3188 1603.5688 1620.9085 1645.7303 1666.4536 3143.2560 3156.0872 3160.7377 3174.9699 3178.8499 3184.0119 3188.1400 3192.9672 3508.2375 3514.3932 12.5056 14.2572 14.7460 10.7920 8.1546 5.5572 9.8569 6.6368 9.4741 13.0584 10.5754 7.2808 9.0609 5.4432 6.4098 6.6804 8.8779 8.2822 5.2733 8.0780 7.3453 6.6339 8.2050 8.2145 9.2128 6.3813 8.5664 5.3910 5.0137 3.6773 6.1717 6.1128 6.2234 8.2030 6.5779 1.7876 1.4699 9.5854 6.2121 5.5741 3.8551 6.1327 4.3303 3.5478 3.1424 2.3726 4.2774 8.1133 6.8948 7.0493 4.2918 2.1631 1.5087 4.6987 1.4572 1.4281 1.3992 1.4059 9.0039 6.1721 4.4442 1.7605 5.1742 5.0809 1.4644 5.6086 4.9700 4.5500 2.4207 1.8485 1.8616 2.1402 2.3190 3.1642 1.0891 1.0899 2.4639 2.3816 2.9718 1.3025 1.4267 4.0151 5.4682 8.6892 9.7030 3.7741 3.4974 3.4968 3.1252 6.9894 3.1408 8.7890 6.4723 6.7003 6.6837 6.3401 9.3260 9.3294 1.0877 1.0881 1.0934 1.0940 1.0983 1.0931 1.0982 1.0934 1.0639 1.0641 0.0018 0.0031 0.0037 0.0054 0.0059 0.0070 0.0171 0.0183 0.0371 0.0817 0.1016 0.0708 0.1084 0.0985 0.1229 0.1519 0.2378 0.2767 0.1912 0.3411 0.3820 0.3649 0.4896 0.5436 0.6434 0.4797 0.7612 0.5666 0.5478 0.4139 0.8464 0.8672 0.9093 1.3299 1.1881 0.3389 0.3039 2.0817 1.3759 1.3129 0.9447 1.5278 1.0926 0.9155 0.8824 0.6741 1.2276 2.4587 2.1373 2.3638 1.5559 0.8102 0.5872 1.8430 0.6979 0.7025 0.6981 0.7216 4.9499 3.5081 2.5387 1.0107 2.9773 2.9462 0.8533 3.4152 3.1089 2.9314 1.6348 1.3019 1.3208 1.5469 1.7427 2.4862 0.9005 0.9053 2.2259 2.2461 2.8471 1.2883 1.4450 4.1866 5.8521 9.5536 11.0984 4.3369 4.1577 4.2939 3.9211 8.9671 4.0891 12.2050 9.3145 10.1101 10.1261 9.8145 14.8821 15.2648 6.3314 6.3856 6.4358 6.4972 6.5390 6.5292 6.5766 6.5680 7.7147 7.7432 0.1733 1.2737 0.9686 0.8161 0.4616 0.4450 0.2558 0.8440 2.1812 0.1019 1.0853 0.4478 1.1961 1.0765 0.2586 1.3912 1.4558 1.1783 0.7365 0.4546 6.0642 1.2061 4.1146 0.5810 5.9656 2.8797 3.0182 3.2156 0.9845 6.1958 6.3494 7.5789 14.0772 8.6669 3.0434 57.1004 142.3065 4.6479 37.1147 39.1170 48.0847 1.7590 14.5243 25.8954 30.6703 23.8430 9.1775 15.2887 57.0147 71.2395 11.5010 15.4129 58.0884 57.1202 16.4778 38.1343 10.5418 2.0919 60.2623 104.0563 118.6048 33.6775 14.9630 226.4617 0.4520 156.0144 238.3912 41.9734 20.9896 14.7991 9.1644 2.5623 78.9630 76.4074 0.5259 2.5124 21.4434 88.5893 71.9688 22.7705 20.5282 128.3738 125.3795 21.1685 2.7863 32.6492 91.5541 70.4592 48.2904 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