Gaussian 09 GINC-KIMIK2064 CBGUSER 000266200 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.08959999999973 0 1 AuxInfo=1/0/N:15,17,14,19,23,24,18,16,9,22,10,12,20,21,8,11,13,1,7,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrOOOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s2s8;s3s11;s6s7s9;s9;s10;s14;s12s15;s2s3;s16;s4s19;s5s20;s1s16;s21s22;s4s5;s7;s14;s15;s17;s18;s18;s19;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24553.inp" -scrdir="/scratch/" chk=000266200.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266200 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 79 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 78.9183361 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 24 22 11 18 12 18 20 24 21 24 13 10 13 25 9 10 11 13 14 15 12 17 16 26 17 27 19 22 28 29 30 20 31 21 23 23 32 33 34 1.9104 1.3791 1.4728 1.394 1.4604 1.3865 1.466 1.3847 1.4685 1.2056 1.4197 1.4345 1.0091 1.4639 1.4544 1.3676 1.512 1.3397 1.383 1.4374 1.3731 1.4699 1.1045 1.4221 1.0864 1.4232 1.3982 1.0877 1.0981 1.0982 1.3742 1.0894 1.4305 1.3762 1.4133 1.0891 1.0984 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 20 21 10 10 13 9 9 10 8 8 13 7 7 8 2 2 8 3 3 11 6 6 7 9 9 16 10 10 17 14 14 19 12 12 15 2 2 2 3 3 29 16 16 20 4 4 19 5 5 20 1 1 16 21 21 22 4 4 4 5 5 33 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 18 24 24 13 25 25 10 11 11 13 14 14 8 15 15 8 12 12 11 17 17 7 9 9 16 26 26 17 27 27 19 22 22 15 28 28 3 29 30 29 30 30 20 31 31 19 21 21 20 23 23 16 23 23 22 32 32 5 33 34 33 34 34 106.0051 106.3004 106.089 106.0103 111.1888 124.1867 124.6241 109.3327 134.7039 115.9612 105.6485 126.1557 128.179 107.304 129.13 123.5657 129.3524 110.2824 120.3652 109.2573 127.3788 123.3639 121.7945 131.6854 106.512 126.1429 118.9265 114.9299 119.3408 121.5184 119.1408 119.3271 120.2795 120.3722 117.4033 121.9417 120.655 108.1539 107.5071 107.5071 108.1498 108.1699 117.0636 116.5782 121.153 122.2456 127.9435 109.8428 122.2136 109.999 127.9588 122.0422 119.7209 117.0171 123.2547 115.5352 122.2495 122.2151 108.0361 107.9489 107.8832 107.8228 107.7787 117.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 18 11 11 11 18 18 12 12 12 24 24 20 20 20 24 24 21 21 21 13 13 25 25 10 10 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 13 13 7 7 8 8 2 2 8 8 3 3 11 11 9 9 26 26 10 10 27 27 14 14 22 22 14 14 19 19 16 16 31 31 4 4 19 19 5 5 20 20 1 1 16 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 18 18 18 12 12 18 18 18 20 20 24 24 24 21 21 24 24 24 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 8 12 3 29 30 11 17 2 29 30 19 21 5 33 34 20 23 4 33 34 8 15 8 15 6 9 6 9 13 14 13 14 7 15 7 15 2 12 2 12 6 7 6 7 16 26 16 26 17 27 17 27 3 17 3 17 15 28 15 28 19 22 19 22 12 28 12 28 20 31 20 31 1 23 1 23 4 21 4 21 5 23 5 23 22 32 22 32 21 32 21 32 -179.9116 0.1875 -0.2847 -116.8471 116.3011 -0.1611 179.8262 0.2742 116.4193 -115.8814 -179.038 1.089 -1.5316 114.8174 -117.7944 -0.7416 179.1906 1.3983 -115.0327 117.7291 -0.0933 179.6811 179.7086 -0.517 -178.2822 0.7912 1.9169 -179.0096 1.132 -177.4768 -179.4548 1.9364 -0.6775 179.5325 179.7863 -0.0036 0.6784 -179.4294 -179.9375 -0.0452 177.7862 -1.1592 -3.6428 177.4118 178.7519 -0.925 0.4562 -179.2206 -179.7207 0.3215 0.0209 -179.937 -0.0184 179.9937 -179.9295 0.0826 179.9511 -0.0572 -0.0633 179.9284 53.9123 -127.7541 -126.3996 51.934 0.0124 -179.9794 179.9712 -0.0205 177.7763 -3.9357 -0.5557 177.7324 2.7701 -178.2398 -178.9139 0.0762 -179.314 0.5448 2.4182 -177.7229 -0.2251 179.8381 179.8933 -0.0436 179.6371 -0.507 -0.4381 179.4177 179.4372 -0.4187 0.4216 -179.4343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 13366 NPrTT= 69525 LenC2= 11149 LenP2D= 35811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 3.04D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.00853 0.01007 0.01297 0.01338 0.01376 0.01559 0.01632 0.01728 0.01779 0.01835 0.01863 0.01974 0.01999 0.02019 0.02037 0.02047 0.02051 0.02069 0.02181 0.02196 0.02242 0.02268 0.02311 0.02510 0.03874 0.04101 0.07332 0.07373 0.09778 0.09868 0.11520 0.11569 0.11807 0.11823 0.15700 0.15882 0.15996 0.16000 0.16003 0.16152 0.17811 0.22571 0.22942 0.23194 0.23582 0.23845 0.24074 0.24489 0.24548 0.24881 0.24920 0.24983 0.24998 0.25017 0.25309 0.25565 0.26591 0.29968 0.32516 0.33249 0.33678 0.33786 0.33878 0.33888 0.33919 0.34323 0.34901 0.34931 0.35077 0.35216 0.35346 0.35399 0.35575 0.36147 0.37873 0.38338 0.38632 0.40168 0.41123 0.41189 0.42627 0.44764 0.44957 0.45401 0.46339 0.46853 0.47270 0.47913 0.48315 0.48978 0.49913 0.51353 0.55280 0.93108 0.96777 RFO step: Lambda=-3.36663490D-08. 1 2 0.00061853 0.00000036 0.00000020 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.72443 2.66866 2.82447 2.69082 2.79972 2.68110 2.79960 2.65568 2.83040 2.39912 2.66958 2.65968 1.92574 2.77676 2.71621 2.63736 2.85976 2.62381 2.65172 2.67053 2.63963 2.75275 2.07488 2.69986 2.06720 2.72798 2.72121 2.06449 2.08506 2.08558 2.61893 2.07230 2.66865 2.63978 2.67315 2.06164 2.08637 2.08254 1.84097 1.84632 1.84691 1.83690 1.96542 2.19570 2.12207 1.90918 2.35119 2.02282 1.83657 2.14211 2.30450 1.86374 2.26049 2.15896 2.23478 1.93485 2.11355 1.92111 2.21919 2.14288 2.14404 2.28928 1.84986 2.33293 1.97223 1.97802 2.07407 2.11918 2.08993 2.14430 2.09133 2.04756 2.05409 2.11210 2.11700 1.88147 1.89427 1.89410 1.90923 1.90962 1.97291 2.06800 2.08030 2.13488 2.22455 1.91898 2.13957 1.94042 2.22276 2.11995 2.12805 1.99733 2.15781 2.03349 2.12221 2.12749 1.87785 1.91117 1.90899 1.89296 1.89452 1.97576 -3.13728 0.00574 -0.00967 -2.07590 2.05693 -0.00662 3.13695 0.00998 2.06659 -2.04664 -3.10371 0.05208 -0.07930 1.97476 -2.13402 -0.04657 3.10628 0.07722 -1.98860 2.14130 -0.00085 3.13956 3.14133 -0.00144 -3.14074 0.00080 0.00029 -3.14136 -0.00008 -3.14138 -3.13973 0.00215 0.00055 -3.13996 3.14061 0.00010 -0.00052 3.13952 -3.14008 -0.00004 3.14111 -0.00042 -0.00082 3.14084 -3.13985 0.00103 0.00213 -3.14019 -3.14033 0.00080 -0.00009 3.14104 0.00053 3.14025 -3.13975 -0.00003 3.13943 -0.00175 0.00005 -3.14114 0.00152 -3.14146 -3.13935 0.00085 0.00001 3.14120 -3.14113 0.00005 -3.14125 0.00126 0.00169 -3.13897 0.00197 -3.14067 -3.14094 -0.00039 -3.12718 -0.00142 0.01346 3.13921 -0.00315 3.12795 -3.13137 -0.00027 3.13084 -0.01051 0.00156 -3.13979 3.13939 -0.00244 -0.00123 3.14013 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 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0.00004 0.00010 -0.00003 -0.00025 0.00017 -0.00005 -0.00012 -0.00021 0.00014 0.00005 0.00056 0.00034 0.00009 -0.00013 -0.00013 -0.00004 -0.00019 -0.00010 -0.00002 -0.00001 0.00020 0.00021 -0.00020 0.00012 -0.00041 -0.00009 -0.00034 -0.00013 -0.00035 -0.00014 0.00011 0.00012 -0.00006 -0.00005 0.00017 0.00004 0.00016 0.00003 0.00021 0.00034 -0.00008 0.00004 0.00000 0.00001 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00008 0.00000 -0.00002 -0.00001 0.00002 0.00008 -0.00006 0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00010 0.00005 0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00007 0.00003 0.00000 -0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00009 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00006 0.00032 -0.00047 -0.00043 -0.00048 -0.00026 -0.00004 0.00045 0.00039 0.00046 -0.00070 -0.00092 0.00135 0.00135 0.00137 0.00074 0.00074 -0.00129 -0.00130 -0.00134 0.00003 0.00032 0.00011 0.00039 -0.00013 -0.00010 -0.00020 -0.00017 -0.00011 -0.00027 -0.00050 -0.00065 0.00005 -0.00021 0.00036 0.00009 0.00059 0.00031 0.00019 -0.00009 0.00016 0.00013 0.00033 0.00030 -0.00080 -0.00021 -0.00100 -0.00041 -0.00031 -0.00025 0.00002 0.00007 -0.00004 -0.00025 0.00020 -0.00002 -0.00013 -0.00020 0.00013 0.00005 0.00064 0.00046 0.00005 -0.00013 -0.00013 -0.00005 -0.00018 -0.00011 0.00002 -0.00004 0.00020 0.00013 -0.00028 0.00004 -0.00045 -0.00013 -0.00034 -0.00009 -0.00027 -0.00002 0.00011 0.00011 -0.00010 -0.00010 0.00017 0.00007 0.00016 0.00007 0.00025 0.00035 -0.00005 0.00005 3.72443 2.66867 2.82452 2.69085 2.79969 2.68109 2.79961 2.65571 2.83040 2.39913 2.66960 2.65965 1.92574 2.77679 2.71620 2.63737 2.85974 2.62379 2.65172 2.67050 2.63964 2.75276 2.07488 2.69981 2.06721 2.72795 2.72129 2.06449 2.08504 2.08557 2.61894 2.07238 2.66859 2.63980 2.67312 2.06164 2.08632 2.08256 1.84094 1.84631 1.84694 1.83693 1.96540 2.19570 2.12208 1.90921 2.35118 2.02279 1.83652 2.14214 2.30452 1.86373 2.26048 2.15897 2.23477 1.93486 2.11355 1.92111 2.21917 2.14290 2.14395 2.28932 1.84991 2.33294 1.97219 1.97806 2.07408 2.11914 2.08997 2.14429 2.09139 2.04751 2.05408 2.11208 2.11703 1.88148 1.89422 1.89409 1.90921 1.90960 1.97299 2.06803 2.08030 2.13486 2.22451 1.91902 2.13957 1.94041 2.22275 2.11997 2.12811 1.99724 2.15783 2.03346 2.12219 2.12753 1.87787 1.91117 1.90893 1.89295 1.89452 1.97579 -3.13722 0.00605 -0.01014 -2.07633 2.05645 -0.00688 3.13692 0.01043 2.06698 -2.04617 -3.10441 0.05116 -0.07794 1.97611 -2.13266 -0.04583 3.10702 0.07593 -1.98990 2.13996 -0.00082 3.13988 3.14144 -0.00104 -3.14087 0.00070 0.00009 -3.14153 -0.00019 3.14154 -3.14023 0.00150 0.00060 -3.14017 3.14096 0.00020 0.00007 3.13983 -3.13989 -0.00013 3.14127 -0.00029 -0.00048 3.14114 -3.14064 0.00081 0.00113 -3.14060 -3.14064 0.00055 -0.00008 3.14112 0.00049 3.14000 -3.13955 -0.00005 3.13930 -0.00195 0.00017 -3.14108 0.00216 -3.14101 -3.13930 0.00072 -0.00011 3.14115 -3.14131 -0.00005 -3.14123 0.00122 0.00189 -3.13884 0.00169 -3.14063 -3.14139 -0.00052 -3.12752 -0.00152 0.01318 3.13919 -0.00304 3.12806 -3.13147 -0.00037 3.13101 -0.01044 0.00173 -3.13973 3.13964 -0.00209 -0.00127 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.003700 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041760e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 24 22 11 18 12 18 20 24 21 24 13 10 13 25 9 10 11 13 14 15 12 17 16 26 17 27 19 22 28 29 30 20 31 21 23 23 32 33 34 1.9709 1.4122 1.4946 1.4239 1.4815 1.4188 1.4815 1.4053 1.4978 1.2696 1.4127 1.4074 1.0191 1.4694 1.4374 1.3956 1.5133 1.3885 1.4032 1.4132 1.3968 1.4567 1.098 1.4287 1.0939 1.4436 1.44 1.0925 1.1034 1.1036 1.3859 1.0966 1.4122 1.3969 1.4146 1.091 1.1041 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 20 21 10 10 13 9 9 10 8 8 13 7 7 8 2 2 8 3 3 11 6 6 7 9 9 16 10 10 17 14 14 19 12 12 15 2 2 2 3 3 29 16 16 20 4 4 19 5 5 20 1 1 16 21 21 22 4 4 4 5 5 33 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 18 24 24 13 25 25 10 11 11 13 14 14 8 15 15 8 12 12 11 17 17 7 9 9 16 26 26 17 27 27 19 22 22 15 28 28 3 29 30 29 30 30 20 31 31 19 21 21 20 23 23 16 23 23 22 32 32 5 33 34 33 34 34 105.4796 105.7865 105.82 105.2464 112.6102 125.8044 121.5854 109.388 134.713 115.8989 105.2278 122.7341 132.0381 106.7846 129.5163 123.6991 128.0437 110.8588 121.0975 110.0713 127.1504 122.7782 122.8447 131.1659 105.9894 133.6672 113.0007 113.3321 118.8356 121.4201 119.7443 122.8592 119.8245 117.3163 117.6907 121.0141 121.2952 107.8005 108.5336 108.5238 109.3906 109.4129 113.0396 118.4878 119.1923 122.3199 127.4575 109.9492 122.5882 111.1778 127.3547 121.4643 121.9285 114.4384 123.6331 116.5102 121.5935 121.8963 107.5931 109.5019 109.3769 108.4587 108.5478 113.2025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 18 18 11 11 11 18 18 12 12 12 24 24 20 20 20 24 24 21 21 21 13 13 25 25 10 10 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 13 13 7 7 8 8 2 2 8 8 3 3 11 11 9 9 26 26 10 10 27 27 14 14 22 22 14 14 19 19 16 16 31 31 4 4 19 19 5 5 20 20 1 1 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 18 18 18 12 12 18 18 18 20 20 24 24 24 21 21 24 24 24 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 8 12 3 29 30 11 17 2 29 30 19 21 5 33 34 20 23 4 33 34 8 15 8 15 6 9 6 9 13 14 13 14 7 15 7 15 2 12 2 12 6 7 6 7 16 26 16 26 17 27 17 27 3 17 3 17 15 28 15 28 19 22 19 22 12 28 12 28 20 31 20 31 1 23 1 23 4 21 4 21 5 23 5 23 22 32 22 32 21 32 21 -179.753 0.3286 -0.5539 -118.9402 117.8535 -0.3792 179.7341 0.572 118.407 -117.2636 -177.8295 2.984 -4.5434 113.1455 -122.2706 -2.6683 177.977 4.4244 -113.9386 122.6874 -0.049 179.8836 179.9851 -0.0823 -179.951 0.0457 0.0166 -179.9867 -0.0045 180.0123 -179.8934 0.1234 0.0313 -179.9063 179.9435 0.006 -0.0297 179.8812 -179.9132 -0.0024 179.9724 -0.024 -0.0467 179.957 -179.8999 0.0588 0.122 -179.9194 -179.9277 0.0461 -0.0053 179.9686 0.0305 179.923 -179.8944 -0.0019 179.8761 -0.1005 0.0027 -179.9738 0.0869 -179.9926 -179.8716 0.0489 0.0008 179.9772 -179.9735 0.003 -179.9806 0.0724 0.097 -179.8499 0.1128 -179.9471 -179.9624 -0.0223 -179.174 -0.0816 0.7712 179.8636 -0.1805 179.2182 -179.414 -0.0154 179.3841 -0.6022 0.0895 -179.8968 179.8739 -0.1398 -0.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.08959999999973 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7.567821 3.655299 2.526067 9.945925 11.003148 5.978064 3.798567 2.890321 4.333881 2.438048 2.466901 1.396833 4.748616 5.355798 1.428703 6.798290 0.000000 5.234969 1.494646 1.481547 9.788908 10.018993 7.197397 5.892414 3.685710 4.707170 4.649905 2.314075 2.317407 6.002033 4.757216 4.685535 6.029191 3.684881 0.000000 4.315501 5.805248 7.926834 2.515002 3.640062 2.921957 4.754767 4.666841 3.205412 5.419688 5.662159 7.009552 3.348327 2.547120 6.819299 1.443586 7.538606 7.298598 0.000000 4.735035 6.981728 9.194517 1.418779 2.324464 4.076052 6.089476 6.035270 4.581633 6.803358 6.971700 8.342282 4.683333 3.787190 8.203921 2.431684 8.915241 8.460288 1.385877 0.000000 4.172563 7.214912 9.554802 2.318277 1.405324 5.349179 7.177670 6.746341 5.370938 7.709165 7.472784 8.881512 5.778717 4.291689 9.084396 2.836127 9.628717 8.630568 2.454207 1.412190 0.000000 1.970882 4.937920 7.325376 4.169847 3.738748 4.947853 6.073679 4.982423 3.858180 6.199189 5.411971 6.819055 4.823663 2.506402 7.468533 1.440001 7.749375 6.301281 2.462812 2.766111 2.390897 0.000000 2.862203 6.335980 8.730611 3.642649 2.511678 5.743314 7.206676 6.333196 5.113717 7.483072 6.822517 8.231288 5.873327 3.827739 8.792906 2.516160 9.138478 7.669683 2.887860 2.450514 1.396912 1.414568 0.000000 6.478231 9.241964 11.492343 1.481487 1.497785 5.992626 8.200008 8.337810 6.876613 9.037129 9.283436 10.655787 6.817573 6.090576 10.440307 4.693808 11.208688 10.704613 3.671618 2.313820 2.307668 4.640117 3.678831 0.000000 7.861563 5.788672 6.323194 7.172392 8.973359 2.637239 1.019059 3.275187 3.310007 2.172223 4.508756 4.902273 2.126459 4.647535 2.912999 5.532844 4.305685 6.799824 5.383387 6.649648 7.836371 6.939464 7.997144 8.629487 0.000000 2.591352 2.426704 4.752803 5.923837 6.207297 4.325918 4.367114 2.621759 2.079608 4.012008 2.801924 4.203173 3.545470 1.097981 5.108776 2.143466 5.194626 3.888803 3.476585 4.574983 4.803940 2.618855 4.033118 6.818203 5.367950 0.000000 8.687176 5.316448 4.696913 9.647687 11.132502 5.218904 2.876635 3.494637 4.551427 2.183152 3.920762 3.413006 4.226582 5.874590 1.093917 7.163966 2.188295 5.718327 7.501713 8.871439 9.849568 8.380736 9.664684 11.043107 2.852742 6.116343 0.000000 8.536069 4.496994 2.826640 11.027411 12.093997 6.983786 4.729880 3.982581 5.425095 3.438360 3.455135 2.171915 5.778687 6.439202 2.203690 7.885295 1.092482 4.213213 8.629043 10.006694 10.717596 8.810354 10.206278 12.298267 5.100029 6.232829 2.538967 0.000000 5.321790 2.121269 2.120815 10.154606 10.251788 7.770513 6.549299 4.352864 5.282704 5.337608 3.043525 3.051875 6.605694 5.212832 5.373896 6.397991 4.357561 1.103367 7.704591 8.807808 8.887007 6.540256 7.862240 11.010868 7.458902 4.291081 6.387173 4.811062 0.000000 5.322852 2.121347 2.121304 10.154949 10.253975 7.761348 6.537967 4.343314 5.274672 5.326287 3.035820 3.044046 6.596084 5.207681 5.362546 6.394784 4.347901 1.103641 7.701023 8.805386 8.886396 6.539718 7.862960 11.001787 7.446927 4.287364 6.375472 4.802514 1.840814 0.000000 5.189589 5.964731 7.877704 2.842084 4.502761 1.901814 3.976984 4.376580 2.931346 4.857812 5.557417 6.810247 2.592723 2.781595 6.255241 2.197896 7.142465 7.447999 1.096613 2.179057 3.456585 3.459595 3.984466 4.225720 4.477512 3.852581 6.819216 8.215098 7.920516 7.915999 0.000000 2.937590 6.855324 9.258796 4.494434 2.827403 6.824480 8.209537 7.171567 6.043712 8.393582 7.512183 8.900436 6.903683 4.702095 9.662777 3.506095 9.900574 8.084453 3.978818 3.445774 2.176785 2.195925 1.090973 4.224984 9.030139 4.714886 10.575777 10.946852 8.196278 8.198843 5.075427 0.000000 7.070326 9.834633 12.069539 2.122695 2.123550 6.472326 8.696021 8.902531 7.448844 9.565403 9.861475 11.222913 7.336251 6.697593 10.961299 5.327623 11.752680 11.291724 4.298989 3.011098 3.000351 5.272814 4.299635 1.104059 9.085586 7.427566 11.537903 12.837201 11.671800 11.510464 4.783722 4.772997 0.000000 7.168403 9.940687 12.176716 2.119584 2.123191 6.543727 8.780370 9.001319 7.543741 9.658703 9.965210 11.327203 7.419976 6.795584 11.055968 5.420361 11.853263 11.400862 4.377110 3.074055 3.062529 5.364817 4.376858 1.102032 9.162931 7.529907 11.628169 12.938253 11.636665 11.765900 4.853569 4.841617 1.841777 0.000000 0.3139131 0.1193946 0.0865989 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= 252 252 252 252 252 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13366 NPrTT= 69525 LenC2= 11066 LenP2D= 35482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 3.17D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 250 250 250 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1096.34178300024 -1096.43712889675 -0.095345896510 -1096.52653136101 -0.089402464260 -1095.94609054986 0.580440811149 -1096.59408773910 -0.647997189237 -1096.63864719651 -0.044559457411 -1096.64743015433 -0.008782957816 -1096.64792032813 -0.000490173802 -1096.64799654563 -0.000076217503 -1096.64801194005 -0.000015394420 -1096.64801332931 -0.000001389261 -1096.64801338048 -0.000000051172 -1096.64801339557 -0.000000015090 -1096.64801339765 -0.000000002078 -1096.64801339791 -0.000000000262 -1096.64801339793 -0.000000000021 -1096.64801339788 0.000000000057 -1096.64801340 17 1.083902439205e+03 -6.315128944047e+03 2.255673967026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226113 IEndB= 226113 NGot= 402653184 MDV= 402512094 LenX= 402512094 LenY= 402443532 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. 4.12528401e-01 2.39822209e-01 4.96613871e-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 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 0.009641845 0.008577578 -0.015164093 -0.013244623 0.013595730 -0.001606742 0.015792033 0.006806047 -0.000089026 -0.001865650 -0.007868510 0.014545034 -0.013695979 0.004768272 -0.008239122 -0.076376467 -0.032051384 0.002298441 0.006463381 0.027495063 -0.003406796 -0.006339875 -0.021845553 0.002747684 0.028292020 -0.021055517 0.007964118 -0.018975131 0.004509022 -0.000875633 0.026255260 -0.010975771 0.001630777 -0.020676453 0.003219288 -0.000973437 0.069178661 0.012071177 -0.001419833 -0.017430652 0.027088193 -0.005281615 0.006243566 -0.006371548 0.000761863 0.011693295 -0.004482228 0.007740565 0.006120105 -0.008581833 0.001014976 0.002386567 0.006294532 -0.000612571 0.001799503 -0.001895531 0.001253345 -0.003228942 0.009080429 -0.016045946 0.012923047 -0.008089176 0.014659353 -0.010670190 0.003251980 0.001327026 0.000602198 0.004391139 -0.007954345 -0.005544539 -0.002436263 0.003734552 -0.003689003 -0.008513186 0.000920883 0.001557373 -0.004843189 -0.002714750 0.001164150 -0.005174373 0.000531785 0.003343854 0.000695658 0.000005768 0.001255443 0.007437198 -0.001829222 0.001158383 0.007601083 0.000339990 -0.000084766 0.000805217 0.000391135 -0.000600056 0.000508466 -0.001145316 -0.006623195 -0.001016053 0.003268173 -0.006825162 -0.002995959 0.002222979 0.076376467 0.014234770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.67142315951 -1096.67144424892 -0.000021089411 -1096.67144425044 -0.000000001522 -1096.67144429783 -0.000000047389 -1096.67144434672 -0.000000048888 -1096.67144435018 -0.000000003458 -1096.67144435041 -0.000000000231 -1096.67144435047 -0.000000000064 -1096.67144435045 0.000000000024 -1096.67144435 9 1.082877459713e+03 -6.263853397399e+03 2.230587750618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226113 IEndB= 226113 NGot= 402653184 MDV= 402512094 LenX= 402512094 LenY= 402443532 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829544 -18.824403 -18.819740 -18.815866 -18.748240 -14.045795 -10.028880 -10.025744 -10.013275 -9.990783 -9.982377 -9.980559 -9.977017 -9.974560 -9.960514 -9.944295 -9.937301 -9.935334 -9.931575 -9.931281 -9.924454 -9.921247 -9.916153 -1.043373 -1.036623 -0.959982 -0.959395 -0.953813 -0.887271 -0.816695 -0.790953 -0.760792 -0.752332 -0.717411 -0.700642 -0.692767 -0.675099 -0.646446 -0.627808 -0.612839 -0.583334 -0.577891 -0.566670 -0.560073 -0.518026 -0.508472 -0.485834 -0.473562 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-0.00351 0.00221 -0.00253 0.00595 0.00361 0.00182 0.01826 -0.01387 0.00971 0.00527 -0.00004 -0.00140 0.04478 0.00132 0.01271 -0.00429 0.00498 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21455 0.79008 1.25858 1.08725 1.31310 0.43286 0.31550 0.51693 0.02421 0.01322 0.01924 1.13241 0.85924 0.95212 0.91884 1.09666 1.02701 1.28109 0.32341 0.24556 0.43775 1.13241 0.85926 0.95293 0.91192 1.11841 0.99496 1.29355 0.34230 0.21614 0.44019 1.13242 0.85924 0.95497 0.90896 0.93995 1.16233 1.30333 0.15514 0.38369 0.45337 1.13242 0.85923 0.95601 0.90886 1.03387 1.07917 1.28962 0.26165 0.28486 0.44462 1.13249 0.85918 0.96800 0.87966 1.10688 1.21204 1.06269 0.28102 0.39139 0.38919 1.15913 0.83109 0.82399 0.74260 0.96651 1.01295 1.14415 0.10390 0.22705 0.43872 1.17419 0.81381 0.74051 0.48265 0.90996 0.89495 0.85385 -0.10385 -0.02416 0.20727 1.17432 0.81381 0.74485 0.46937 0.89926 0.88373 0.82556 -0.12672 -0.05228 0.19470 1.17432 0.81393 0.75841 0.32274 0.90695 0.85441 0.83071 -0.14144 -0.00818 0.17573 1.17433 0.81379 0.76526 0.35616 0.93627 0.78775 0.85090 0.04147 0.00774 0.17394 1.17435 0.81391 0.76609 0.33394 0.87291 0.83167 0.86302 0.07599 -0.03869 0.18017 1.17453 0.81389 0.78610 0.24878 0.83513 0.88146 0.76977 0.05946 0.19082 0.17474 1.17438 0.81375 0.75211 0.64228 0.92045 0.93431 0.74620 -0.01919 0.18365 0.21800 1.17429 0.81419 0.74080 0.54056 0.89588 0.91443 0.82787 0.03530 0.16957 0.24955 1.17433 0.81387 0.74878 0.44049 0.91208 0.87763 0.81867 -0.13048 -0.45990 0.11417 1.17432 0.81417 0.74585 0.55473 0.94663 0.87519 0.80789 0.13310 0.04734 0.22156 1.17463 0.81398 0.77801 0.61815 0.63018 0.85657 1.00349 0.05096 0.07867 0.19136 1.17431 0.81386 0.74854 0.60859 0.89804 0.95001 0.78470 0.06726 0.21521 0.21583 1.17436 0.81386 0.76923 0.33247 0.90245 0.82230 0.84525 -0.04999 0.03768 0.19153 1.17438 0.81388 0.77444 0.32951 0.75788 0.95038 0.85290 -0.01413 0.01926 0.17154 1.17453 0.81382 0.73530 0.80069 0.87694 0.81192 0.81991 0.20610 0.02728 0.24601 1.17429 0.81406 0.74620 0.53832 0.89456 0.92659 0.82706 0.03050 0.15207 0.21539 1.17463 0.81397 0.77872 0.62243 0.80825 0.69299 0.98938 0.05804 0.06928 0.19674 0.48772 0.18701 0.50845 0.23156 0.51313 0.24641 0.51038 0.23720 0.51414 0.24462 0.51412 0.24505 0.49000 0.16019 0.50761 0.21632 0.51371 0.24406 0.51385 0.24116 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 Br 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 0.014499 -0.274096 -0.262058 -0.253405 -0.250325 -0.282549 -0.450097 0.050827 0.173411 0.312416 0.092398 0.126644 0.065316 -0.365942 -0.362434 0.690352 -0.320791 -0.195984 -0.476355 0.160855 0.169960 -0.512480 -0.319049 -0.204439 0.325266 0.259990 0.240452 0.252426 0.241249 0.240836 0.349812 0.276071 0.242231 0.244992 0.00000 2.52305060e-01 1.36906068e-01 -1.22728097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6413 0.3480 -0.3119 0.7935 -117.6329 -138.5354 -147.3133 -2.4882 0.6825 -3.5463 16.8609 -4.0415 -12.8194 -2.4882 0.6825 -3.5463 -128.3022 -103.0583 -19.8064 89.6305 -86.7325 16.5327 12.1694 -33.7702 -9.8183 -32.2266 -9281.5331 -2686.9921 -544.5999 401.6741 -2.6055 216.7622 396.0554 49.4512 482.5391 -2057.9841 -1813.1014 -552.7150 86.7360 85.1113 104.6505 0 -1096.6714444 6.061E-9 1.481E-5 12.5357006,-3.0047715,-9.530929,-1.8498969,0.5073983,-2.6365727 C01 [X(C17H10Br1N1O5)] 0.2523051 0.1369061 -0.1227281 @ -0.000009022 0.000003967 0.000007272 -0.000016040 -0.000003195 0.000017596 0.000000401 0.000002697 0.000011009 0.000022303 -0.000010929 -0.000030564 0.000011358 -0.000006651 -0.000022599 0.000019769 -0.000010156 -0.000010410 -0.000013396 -0.000006489 -0.000017257 0.000004987 0.000001434 0.000004760 -0.000004277 -0.000033737 -0.000011878 0.000015041 0.000012021 0.000010552 0.000001810 0.000003596 -0.000022800 -0.000003186 -0.000003530 -0.000019014 0.000002753 0.000024284 0.000007172 0.000001187 0.000035657 0.000043450 -0.000005109 0.000003531 -0.000007709 0.000004028 -0.000044307 -0.000027170 0.000001002 0.000001055 0.000005743 0.000015371 0.000002038 -0.000005271 -0.000042620 0.000040732 -0.000000245 -0.000017316 0.000007076 0.000020645 -0.000009815 -0.000002972 0.000009258 -0.000018171 0.000015305 -0.000016657 0.000018066 0.000009007 0.000014766 -0.000005152 0.000002675 0.000001578 0.000002056 -0.000003492 0.000009112 0.000008407 -0.000009973 -0.000002951 -0.000002104 -0.000006802 -0.000001993 0.000001992 0.000002468 -0.000004864 -0.000002340 -0.000002906 -0.000004115 -0.000001179 -0.000001579 0.000000080 0.000025962 -0.000027227 0.000013983 -0.000006659 0.000001508 0.000000020 -0.000002513 0.000006201 0.000015717 0.000002407 -0.000001305 0.000012785 378.08959999999973 AuxInfo=1/0/N:15,17,14,19,23,24,18,16,9,22,10,12,20,21,8,11,13,1,7,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrOOOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s2s8;s3s11;s6s7s9;s9;s10;s14;s12s15;s2s3;s16;s4s19;s5s20;s1s16;s21s22;s4s5;s7;s14;s15;s17;s18;s18;s19;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266200 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H10BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.08959999999973 0 1 AuxInfo=1/0/N:15,17,14,19,23,24,18,16,9,22,10,12,20,21,8,11,13,1,7,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrOOOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s2s8;s3s11;s6s7s9;s9;s10;s14;s12s15;s2s3;s16;s4s19;s5s20;s1s16;s21s22;s4s5;s7;s14;s15;s17;s18;s18;s19;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22178.inp" -scrdir="/scratch/" chk=000266200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266200 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 79 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 78.9183361 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000033 0.132733 0.029071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.997451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.7167430342 261 611 261 83 83 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 34 34 34 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 0 378.08959999999973 AuxInfo=1/0/N:15,17,14,19,23,24,18,16,9,22,10,12,20,21,8,11,13,1,7,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrOOOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s2s8;s3s11;s6s7s9;s9;s10;s14;s12s15;s2s3;s16;s4s19;s5s20;s1s16;s21s22;s4s5;s7;s14;s15;s17;s18;s18;s19;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156811 0.000000 6.511809 2.404754 0.000000 6.131273 8.299708 10.441569 0.000000 5.373257 8.613530 10.959099 2.404068 0.000000 6.351396 5.828094 7.263829 4.535988 6.395595 0.000000 6.887688 4.811474 5.547383 6.785407 8.391569 2.351785 0.000000 5.199345 2.524133 3.645829 7.116301 8.115056 3.621272 2.287882 0.000000 4.555584 3.300415 4.969322 5.647064 6.713255 2.535982 2.333334 1.469400 0.000000 6.602512 3.762769 4.166152 7.697606 9.020481 3.547573 1.412683 1.437358 2.372211 0.000000 5.101230 1.412193 2.325036 8.169609 8.873968 4.996748 3.581614 1.395629 2.644340 2.401286 0.000000 6.389748 2.326491 1.423919 9.500681 10.281086 5.993764 4.150585 2.445854 3.881146 2.754595 1.413180 0.000000 5.881067 4.688032 6.003139 5.424658 6.984175 1.269557 1.407443 2.370106 1.513321 2.346356 3.758694 4.724285 0.000000 3.232772 3.262652 5.407764 5.054689 5.684290 3.279614 3.701034 2.508668 1.388462 3.693954 3.206945 4.603775 2.651790 0.000000 7.656117 4.223685 3.780257 9.096574 10.408786 4.855476 2.547042 2.504633 3.718927 1.403232 2.826875 2.418077 3.711652 4.969937 0.000000 2.993303 4.554161 6.807342 3.789925 4.227639 3.518777 4.704107 3.925764 2.615878 4.987745 4.654397 6.056920 3.408346 1.456693 6.325631 0.000000 7.567822 3.655300 2.526067 9.945925 11.003149 5.978064 3.798568 2.890321 4.333881 2.438048 2.466902 1.396834 4.748616 5.355798 1.428704 6.798291 0.000000 5.234969 1.494646 1.481547 9.788907 10.018993 7.197397 5.892414 3.685709 4.707170 4.649904 2.314074 2.317407 6.002033 4.757216 4.685535 6.029191 3.684882 0.000000 4.315502 5.805248 7.926834 2.515001 3.640062 2.921957 4.754767 4.666841 3.205412 5.419688 5.662160 7.009552 3.348327 2.547120 6.819298 1.443586 7.538606 7.298598 0.000000 4.735035 6.981727 9.194517 1.418779 2.324464 4.076052 6.089476 6.035270 4.581633 6.803357 6.971701 8.342281 4.683333 3.787191 8.203920 2.431683 8.915242 8.460287 1.385876 0.000000 4.172563 7.214912 9.554802 2.318277 1.405324 5.349180 7.177670 6.746342 5.370938 7.709165 7.472785 8.881512 5.778718 4.291690 9.084396 2.836127 9.628717 8.630569 2.454207 1.412190 0.000000 1.970882 4.937920 7.325376 4.169846 3.738748 4.947853 6.073679 4.982423 3.858180 6.199189 5.411972 6.819055 4.823663 2.506403 7.468532 1.440000 7.749376 6.301280 2.462812 2.766110 2.390898 0.000000 2.862202 6.335980 8.730611 3.642649 2.511678 5.743314 7.206676 6.333196 5.113717 7.483071 6.822517 8.231288 5.873327 3.827739 8.792905 2.516159 9.138478 7.669682 2.887860 2.450514 1.396913 1.414567 0.000000 6.478231 9.241963 11.492343 1.481487 1.497785 5.992626 8.200007 8.337809 6.876613 9.037129 9.283436 10.655787 6.817573 6.090576 10.440306 4.693808 11.208688 10.704612 3.671617 2.313820 2.307667 4.640117 3.678831 0.000000 7.861563 5.788672 6.323194 7.172392 8.973359 2.637239 1.019059 3.275187 3.310007 2.172223 4.508756 4.902273 2.126459 4.647534 2.912999 5.532844 4.305686 6.799824 5.383387 6.649647 7.836371 6.939464 7.997144 8.629487 0.000000 2.591352 2.426704 4.752804 5.923837 6.207297 4.325918 4.367115 2.621760 2.079608 4.012008 2.801925 4.203173 3.545471 1.097981 5.108776 2.143466 5.194627 3.888803 3.476585 4.574983 4.803940 2.618855 4.033118 6.818203 5.367951 0.000000 8.687177 5.316449 4.696913 9.647687 11.132502 5.218903 2.876635 3.494638 4.551427 2.183152 3.920763 3.413007 4.226581 5.874590 1.093917 7.163966 2.188295 5.718327 7.501713 8.871439 9.849569 8.380736 9.664684 11.043107 2.852741 6.116344 0.000000 8.536069 4.496994 2.826640 11.027410 12.093996 6.983785 4.729880 3.982580 5.425095 3.438359 3.455135 2.171915 5.778686 6.439200 2.203690 7.885295 1.092481 4.213213 8.629043 10.006693 10.717596 8.810353 10.206278 12.298266 5.100028 6.232829 2.538967 0.000000 5.321790 2.121269 2.120815 10.154605 10.251788 7.770512 6.549299 4.352864 5.282704 5.337607 3.043524 3.051875 6.605693 5.212831 5.373896 6.397991 4.357561 1.103367 7.704591 8.807808 8.887008 6.540256 7.862240 11.010867 7.458901 4.291081 6.387173 4.811061 0.000000 5.322852 2.121347 2.121304 10.154949 10.253975 7.761348 6.537967 4.343314 5.274673 5.326287 3.035820 3.044046 6.596084 5.207681 5.362546 6.394785 4.347902 1.103641 7.701023 8.805386 8.886396 6.539718 7.862960 11.001787 7.446927 4.287365 6.375473 4.802514 1.840814 0.000000 5.189589 5.964731 7.877703 2.842084 4.502761 1.901814 3.976984 4.376580 2.931346 4.857812 5.557417 6.810246 2.592724 2.781595 6.255241 2.197896 7.142465 7.447999 1.096613 2.179057 3.456585 3.459594 3.984466 4.225719 4.477512 3.852581 6.819216 8.215097 7.920516 7.915999 0.000000 2.937590 6.855323 9.258795 4.494435 2.827403 6.824480 8.209537 7.171567 6.043712 8.393581 7.512183 8.900435 6.903683 4.702096 9.662776 3.506095 9.900574 8.084452 3.978818 3.445775 2.176786 2.195925 1.090973 4.224985 9.030139 4.714886 10.575776 10.946852 8.196278 8.198843 5.075427 0.000000 7.070326 9.834633 12.069538 2.122695 2.123550 6.472326 8.696020 8.902531 7.448843 9.565402 9.861475 11.222912 7.336251 6.697593 10.961299 5.327622 11.752680 11.291723 4.298989 3.011098 3.000350 5.272813 4.299635 1.104058 9.085586 7.427566 11.537902 12.837200 11.671800 11.510463 4.783721 4.772997 0.000000 7.168402 9.940686 12.176716 2.119584 2.123191 6.543727 8.780369 9.001319 7.543740 9.658703 9.965210 11.327203 7.419976 6.795584 11.055967 5.420361 11.853263 11.400862 4.377109 3.074054 3.062529 5.364817 4.376858 1.102032 9.162930 7.529907 11.628168 12.938252 11.636664 11.765900 4.853569 4.841617 1.841776 0.000000 C17H10BrNO5 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 0 378.08959999999973 AuxInfo=1/0/N:15,17,14,19,23,24,18,16,9,22,10,12,20,21,8,11,13,1,7,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34BrOOOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s2s8;s3s11;s6s7s9;s9;s10;s14;s12s15;s2s3;s16;s4s19;s5s20;s1s16;s21s22;s4s5;s7;s14;s15;s17;s18;s18;s19;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139130 0.1193946 0.0865989 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= 13366 NPrTT= 69525 LenC2= 11066 LenP2D= 35482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 3.17D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1096.38993416858 -1096.35770671804 0.032227450537 -1096.13673552637 0.220971191673 -1096.41714124212 -0.280405715749 -1096.62520222581 -0.208060983691 -1096.66036979182 -0.035167566014 -1096.66883552557 -0.008465733747 -1096.67092258352 -0.002087057948 -1096.67136739536 -0.000444811846 -1096.67142919692 -0.000061801561 -1096.67143680341 -0.000007606486 -1096.67143910745 -0.000002304045 -1096.67143953531 -0.000000427853 -1096.67143958218 -0.000000046870 -1096.67143958639 -0.000000004218 -1096.67143958671 -0.000000000312 -1096.67143958678 -0.000000000068 -1096.67143958677 0.000000000003 -1096.67143959 18 1.082877399918e+03 -6.263853037620e+03 2.230587455081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 226537 IEndB= 226537 NGot= 402653184 MDV= 402511670 LenX= 402511670 LenY= 402443108 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652579 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= 720000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.02D+03 3.66D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.64D+02 3.82D+00. 102 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.07D+00 3.33D-01. 102 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.40D-03 4.86D-03. 95 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.28D-06 1.07D-04. 27 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.58D-10 2.11D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.20D-14 4.06D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.16D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 533 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.415 0.816 270.849 0.248 -0.090 89.633 948.137 36.623 611.525 -0.255 -0.098 136.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4587.600S Sun Mar 4 07:53:04 2018 -18.82954 -18.82440 -18.81974 -18.81587 -18.74824 -14.04580 -10.02888 -10.02575 -10.01328 -9.99079 -9.98238 -9.98056 -9.97702 -9.97456 -9.96051 -9.94430 -9.93730 -9.93534 -9.93158 -9.93128 -9.92446 -9.92125 -9.91616 -1.04337 -1.03663 -0.95998 -0.95940 -0.95381 -0.88727 -0.81670 -0.79095 -0.76080 -0.75233 -0.71741 -0.70064 -0.69277 -0.67510 -0.64645 -0.62781 -0.61284 -0.58334 -0.57789 -0.56667 -0.56007 -0.51803 -0.50847 -0.48584 -0.47356 -0.47145 -0.47002 -0.46888 -0.46275 -0.45692 -0.42876 -0.41986 -0.41337 -0.40862 -0.40559 -0.39105 -0.38314 -0.37801 -0.37405 -0.36207 -0.35953 -0.35924 -0.34928 -0.33283 -0.32843 -0.32616 -0.32604 -0.32417 -0.32248 -0.31748 -0.30624 -0.28594 -0.26046 -0.25740 -0.24978 -0.23587 -0.21647 -0.21007 -0.18797 -0.18177 -0.11247 -0.05722 -0.05086 -0.04208 -0.02773 -0.01481 0.01203 0.01659 0.03428 0.03822 0.04510 0.04684 0.04904 0.05709 0.06111 0.06889 0.07682 0.09444 0.09858 0.10074 0.11409 0.12239 0.12987 0.13801 0.14533 0.15545 0.16606 0.16883 0.17000 0.17233 0.17905 0.18660 0.19506 0.20101 0.21073 0.21635 0.22463 0.22721 0.22852 0.23567 0.23961 0.24577 0.24756 0.25247 0.25563 0.26891 0.27337 0.27673 0.28305 0.28647 0.29127 0.30282 0.30768 0.32162 0.32177 0.33286 0.33641 0.33949 0.34446 0.35498 0.35551 0.36300 0.36695 0.36760 0.37250 0.37929 0.38503 0.38590 0.39098 0.40399 0.40763 0.41521 0.41585 0.42373 0.43050 0.43469 0.43673 0.43850 0.44942 0.46000 0.46234 0.48432 0.48777 0.49873 0.50094 0.51278 0.51606 0.53669 0.54391 0.55692 0.57371 0.58054 0.58132 0.59228 0.60268 0.60939 0.61391 0.63457 0.65847 0.66311 0.68872 0.72841 0.73694 0.74123 0.74472 0.75815 0.77036 0.78561 0.79372 0.79788 0.80722 0.81142 0.81612 0.82377 0.82811 0.83514 0.85094 0.87633 0.90991 0.92568 0.93921 0.94645 0.95640 0.97686 0.98134 0.99558 1.00742 1.01480 1.04054 1.06249 1.06709 1.06989 1.07250 1.09060 1.11332 1.12486 1.12870 1.16396 1.17322 1.18451 1.21504 1.21714 1.25442 1.28932 1.33193 1.38246 1.41891 1.45134 1.47183 1.73519 1.74604 1.76512 1.77597 1.83892 8.15522 22.23119 22.38541 22.44560 22.45039 22.48700 22.53196 22.55050 22.55874 22.56190 22.60255 22.63680 22.66562 22.70033 22.72729 22.76735 22.78508 22.80602 31.50317 41.51455 41.52953 41.53232 41.54301 41.59160 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 Br 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 0.014415 -0.274090 -0.262048 -0.253386 -0.250309 -0.282546 -0.450211 0.050933 0.173385 0.312618 0.092476 0.126548 0.065342 -0.366065 -0.362473 0.690336 -0.320867 -0.195996 -0.476208 0.160838 0.169913 -0.512482 -0.318990 -0.204399 0.325281 0.260017 0.240426 0.252433 0.241253 0.240835 0.349766 0.276059 0.242194 0.245001 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 Br O O O O O N C C C C C C C C C C C C C C C C C 0.014415 -0.274090 -0.262048 -0.253386 -0.250309 -0.282546 -0.124930 0.050933 0.173385 0.312618 0.092476 0.126548 0.065342 -0.106048 -0.122047 0.690336 -0.068434 0.286092 -0.126442 0.160838 0.169913 -0.512482 -0.042930 0.282797 0.00000 -2.40887066e-01 1.89513243e-01 5.85116398e-02 4.59415195e+02 8.16255462e-01 2.70849386e+02 2.48306850e-01 -9.04867126e-02 8.96325593e+01 -71.0766 -5.0432 -3.8583 -2.1643 0.0002 0.0003 0.0005 12.6096 18.5669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.0745 12.2468 18.5524 39.8984 58.2727 87.6048 100.9310 111.5812 122.3510 148.8719 193.1384 200.3110 245.5614 246.2053 266.0876 278.4162 289.0499 347.7905 379.2153 392.1918 398.5081 425.4322 465.1279 477.8127 499.7841 507.1165 552.9731 582.1366 596.6833 618.0132 633.3798 646.6548 655.5496 681.9000 693.2018 717.7627 735.5715 744.4043 760.7089 770.2959 786.0393 793.2737 793.3129 830.4684 838.2632 853.4877 856.9353 904.1270 946.9423 953.4361 967.6695 982.2037 983.5537 1000.4431 1056.3161 1063.5711 1064.1095 1070.4831 1119.1433 1119.8202 1121.1598 1143.7943 1195.5495 1214.4417 1226.8776 1248.3007 1272.2762 1285.3853 1326.0439 1335.9601 1362.7623 1366.5243 1407.6687 1419.2313 1444.6901 1449.7731 1469.7692 1480.4001 1486.6059 1493.3224 1572.9878 1592.7448 1616.5166 1623.2490 1631.9698 1660.8698 3014.7441 3018.6936 3082.8458 3093.6518 3104.0624 3113.4149 3156.4697 3187.1352 3195.3209 3595.4587 2.3732 2.2471 10.9397 6.5586 10.5264 8.1768 10.0361 9.7811 9.6455 11.6813 7.1980 7.8055 13.6186 6.5612 9.1016 5.9569 10.5570 7.8931 5.3962 4.2052 7.8328 10.2922 3.3328 5.8870 7.8560 3.6892 6.6253 5.3005 1.2532 5.2605 8.2449 8.7459 7.7008 9.8368 11.6439 6.0318 5.0095 6.9034 7.6889 9.2663 6.1584 4.0136 1.6265 9.1045 10.3058 8.0551 1.4285 1.3391 5.5399 1.4019 6.8368 1.8109 2.5377 4.2549 4.9331 1.4561 1.4617 4.6639 1.0371 1.0419 1.4875 2.8161 4.1310 2.0241 2.3489 3.1412 2.6110 2.1661 2.6829 3.6536 1.3129 1.3031 3.4848 2.1125 2.9915 3.6823 2.0977 1.4203 1.3976 3.0944 8.4157 7.9757 8.2931 8.3042 7.1287 9.6879 1.0533 1.0549 1.0984 1.1190 1.1175 1.0869 1.0901 1.0957 1.0937 1.0799 0.0071 0.0002 0.0022 0.0062 0.0211 0.0370 0.0602 0.0717 0.0851 0.1525 0.1582 0.1845 0.4838 0.2343 0.3797 0.2721 0.5197 0.5625 0.4572 0.3811 0.7329 1.0975 0.4248 0.7919 1.1562 0.5590 1.1936 1.0583 0.2629 1.1838 1.9488 2.1548 1.9498 2.6949 3.2966 1.8309 1.5969 2.2539 2.6215 3.2394 2.2418 1.4881 0.6031 3.6996 4.2667 3.4571 0.6181 0.6449 2.9268 0.7508 3.7719 1.0293 1.4464 2.5091 3.2431 0.9704 0.9752 3.1489 0.7654 0.7698 1.1016 2.1707 3.4789 1.7589 2.0831 2.8840 2.4901 2.1086 2.7795 3.8420 1.4366 1.4337 4.0685 2.5070 3.6787 4.5601 2.6699 1.8339 1.8198 4.0657 12.2686 11.9209 12.7682 12.8919 11.1862 15.7454 5.6406 5.6635 6.1506 6.3100 6.3438 6.2072 6.3991 6.5576 6.5795 8.2248 14.8399 15.9211 0.0964 0.2726 0.9943 0.3688 1.0630 0.0363 0.8813 1.1196 1.1226 0.0310 0.2738 0.8762 3.3931 0.5143 0.7775 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