Gaussian 09 GINC-KIMIK2031 CBGUSER 000149238 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.1306699999997 0 1 AuxInfo=1/0/N:17,19,12,15,22,23,16,20,21,11,14,24,18,13,8,7,10,9,6,25,1,4,5,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:38IOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s4;s9;s10;s11;s12;s1s14s16;s15s17;s13;s13;s20;s21;s22s23;s2s3s24;s4;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25770.inp" -scrdir="/scratch/" chk=000149238.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149238 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 38 127 16 16 14 14 12 12 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 1 1 1 126.9004000 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 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 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 R41 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 18 25 38 25 6 13 26 9 10 7 8 9 11 10 12 14 15 16 27 17 28 20 21 18 29 19 30 18 31 19 32 33 22 34 23 35 24 36 24 37 25 2.078 1.3613 0.9809 1.2355 1.4211 1.3803 1.0136 1.347 1.3472 1.3985 1.3986 1.4052 1.4058 1.4051 1.4058 1.3924 1.3924 1.3917 1.0866 1.3917 1.087 1.4102 1.4102 1.3971 1.0895 1.3971 1.0885 1.389 1.0866 1.3889 1.0856 1.086 1.3948 1.0879 1.395 1.0874 1.3948 1.0868 1.3949 1.0863 1.4542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 25 6 6 13 9 4 4 7 6 6 9 6 6 10 5 5 7 5 5 8 7 7 16 8 8 17 4 4 20 9 9 18 10 10 19 11 11 18 12 12 19 1 1 14 15 15 17 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23 2 2 3 2 4 4 4 5 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 13 26 26 10 7 8 8 9 11 11 10 12 12 7 14 14 8 15 15 16 27 27 17 28 28 20 21 21 18 29 29 19 30 30 18 31 31 19 32 32 14 16 16 17 33 33 22 34 34 23 35 35 24 36 36 24 37 37 23 25 25 3 24 24 111.8407 128.0564 114.5043 117.4277 120.0838 119.7118 119.7142 120.5739 117.7735 121.786 120.4405 117.7764 121.7785 120.4452 121.8971 120.0545 118.0484 121.8953 120.0546 118.0501 120.3857 122.177 117.4348 120.3787 121.9541 117.6669 121.0558 121.0607 117.8835 121.6545 118.5468 119.7987 121.6524 119.7767 118.5709 119.5021 119.0385 121.4593 119.51 120.2412 120.2488 120.0166 120.0145 119.9689 119.9636 119.934 120.1023 121.0594 119.9374 119.0031 121.0503 121.1027 117.8466 120.0034 118.8661 121.1305 120.0031 117.5924 122.4044 120.0003 120.0006 119.9991 122.0877 112.483 125.4293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 38 38 13 13 26 26 6 6 26 26 10 10 9 9 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 5 5 7 7 5 5 8 8 7 7 27 27 8 8 28 28 4 4 21 21 4 4 20 20 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 34 13 13 35 35 20 20 36 36 21 21 37 37 22 22 23 23 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 6 6 6 6 13 13 13 13 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 3 24 7 8 7 8 20 21 20 21 7 14 8 15 9 11 9 11 10 12 10 12 5 14 5 14 16 27 16 27 5 15 5 15 17 28 17 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 22 34 22 34 23 35 23 35 1 16 1 16 17 33 17 33 1 14 1 14 15 33 15 33 24 36 24 36 24 37 24 37 23 25 23 25 22 25 22 25 2 3 2 3 -0.0142 -179.9639 -83.0515 96.9598 95.6653 -84.3235 172.9765 -7.0395 -5.7079 174.2761 -0.0017 -179.9986 0.0028 179.9965 -179.9945 0.004 -0.0059 179.9927 179.9954 0.0 0.0068 -179.9886 0.0033 -179.9998 -179.9953 0.0017 179.9947 -0.6 -0.0068 179.3985 -0.0053 -179.9992 179.9902 -0.0037 179.9984 0.1791 0.003 -179.8162 -179.9957 -0.0109 0.0072 179.9921 -179.9883 0.0044 0.0057 179.9984 0.0031 179.8826 -179.4298 0.4497 -0.0043 -179.9567 179.8225 -0.1299 179.9996 -0.0334 0.0152 179.9822 -179.989 -0.2225 -0.0046 179.762 179.9866 -0.0111 0.002 -179.9957 -0.0072 179.9935 -179.9999 0.0007 -179.992 0.0057 0.1315 -179.8708 0.0063 -179.9943 179.9587 -0.0419 -0.0131 179.9863 -179.9804 0.019 -0.008 179.9468 -179.782 0.1729 0.0002 -179.959 -179.9993 0.0415 0.0103 179.9695 -179.9423 0.0169 179.9417 -0.0059 -0.0174 -179.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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= 15400 NPrTT= 79552 LenC2= 13246 LenP2D= 42207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 4.19D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00862 0.01374 0.01888 0.01910 0.01946 0.01989 0.02007 0.02015 0.02048 0.02064 0.02072 0.02074 0.02104 0.02110 0.02121 0.02127 0.02134 0.02153 0.02154 0.02155 0.02156 0.02159 0.02169 0.02174 0.02183 0.02188 0.02202 0.02203 0.02212 0.02215 0.02220 0.02296 0.03515 0.05899 0.11899 0.14932 0.15536 0.15824 0.15938 0.15984 0.15997 0.15999 0.16001 0.16002 0.16005 0.16011 0.16058 0.16553 0.21497 0.21936 0.22021 0.22470 0.22611 0.22900 0.23018 0.23604 0.24022 0.24157 0.24537 0.24741 0.24966 0.25001 0.25019 0.25037 0.25103 0.27353 0.32365 0.34861 0.34987 0.35062 0.35123 0.35181 0.35185 0.35202 0.35241 0.35282 0.35332 0.35381 0.36507 0.38541 0.39994 0.41087 0.41346 0.41645 0.41863 0.42292 0.42796 0.44483 0.44720 0.44973 0.45417 0.45492 0.45640 0.45782 0.46190 0.46405 0.46836 0.46935 0.47006 0.47135 0.48873 0.50953 0.51340 0.52981 0.54575 0.55017 0.87973 RFO step: Lambda=-2.13461321D-08. 1 2 0.00035028 0.00000015 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4.06527 2.66136 1.87903 2.37658 2.68101 2.66480 1.93241 2.58733 2.59019 2.70390 2.70818 2.75950 2.71777 2.75837 2.71861 2.72510 2.71904 2.63004 2.06553 2.63303 2.07072 2.69613 2.69292 2.62142 2.06462 2.62922 2.06747 2.71476 2.06624 2.71457 2.06981 2.06977 2.64884 2.07295 2.65319 2.06632 2.68546 2.06899 2.68404 2.06647 2.79351 1.89135 2.24119 2.01535 2.01161 2.05386 2.13212 2.07076 2.07837 2.05558 2.16278 2.06378 2.06319 2.15097 2.06887 2.16124 2.04043 2.08104 2.15224 2.05426 2.07655 2.11862 2.08979 2.07475 2.10908 2.09101 2.08242 2.06487 2.13779 2.07998 2.09517 2.04036 2.14752 2.10882 2.04187 2.13248 2.08790 2.09883 2.09643 2.10337 2.09372 2.08597 2.09603 2.06923 2.11780 2.09851 2.09848 2.08604 2.10128 2.08767 2.09420 2.09475 2.09524 2.09305 2.10310 2.11009 2.06998 2.10879 2.09691 2.07743 2.07842 2.06722 2.13752 2.11520 1.96701 2.20098 0.00207 -3.13947 -0.96617 2.24270 2.37148 -0.70284 3.00949 -0.16805 -0.32781 2.77784 -0.01762 -3.12560 -0.03609 3.12314 -3.11451 -0.02290 -0.04047 3.05113 3.06880 -0.09164 -0.00763 3.11512 0.05619 -3.11974 -3.03832 0.06893 3.13973 -0.00927 -0.05206 3.08212 0.04905 -3.11040 -3.07460 0.04914 3.11641 -0.06506 -0.04409 3.05762 3.07262 -0.05202 -0.03698 3.12156 3.10581 -0.02970 -0.01894 3.12874 0.00218 3.13680 -3.13206 0.00256 0.00809 3.13227 -3.09382 0.03036 3.11149 -0.03948 0.00463 3.13684 -3.11461 0.00864 -0.00926 3.11399 -3.13825 -0.01405 -0.01469 3.10951 -0.01761 -3.14028 3.11757 -0.00509 -3.12647 0.03226 0.02209 -3.10236 0.02362 -3.13676 -3.10064 0.02216 0.00455 3.13977 -3.12763 0.00759 0.00479 3.13551 -3.11848 0.01224 -0.00904 3.13881 3.13879 0.00345 0.00435 3.13942 -3.12649 0.00858 -3.13929 0.00236 0.00879 -3.13275 -0.00001 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00011 -0.00005 0.00006 0.00000 0.00010 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00010 -0.00008 -0.00003 0.00005 -0.00002 0.00007 -0.00007 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00007 -0.00001 0.00002 0.00059 0.00052 -0.00020 -0.00027 -0.00068 -0.00091 0.00010 -0.00013 -0.00005 -0.00005 -0.00002 0.00005 0.00005 0.00006 0.00012 0.00013 -0.00011 -0.00007 -0.00018 -0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00014 0.00006 0.00011 0.00003 -0.00008 -0.00013 -0.00004 -0.00010 -0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00007 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00006 0.00002 -0.00024 -0.00020 -0.00003 0.00002 0.00020 0.00021 -0.00003 -0.00002 0.00006 0.00001 0.00003 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00001 -0.00007 -0.00002 0.00005 0.00005 0.00008 0.00008 0.00005 -0.00002 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00005 -0.00003 -0.00004 0.00005 0.00004 -0.00006 -0.00002 -0.00005 -0.00001 4.06521 2.66152 1.87903 2.37652 2.68096 2.66473 1.93243 2.58733 2.59020 2.70394 2.70822 2.75943 2.71776 2.75827 2.71861 2.72510 2.71904 2.63006 2.06552 2.63304 2.07072 2.69611 2.69293 2.62143 2.06462 2.62922 2.06747 2.71476 2.06624 2.71458 2.06981 2.06977 2.64886 2.07295 2.65319 2.06633 2.68543 2.06899 2.68405 2.06646 2.79350 1.89126 2.24130 2.01530 2.01167 2.05386 2.13222 2.07070 2.07834 2.05558 2.16278 2.06378 2.06322 2.15092 2.06890 2.16125 2.04040 2.08106 2.15223 2.05425 2.07657 2.11860 2.08989 2.07467 2.10905 2.09106 2.08240 2.06494 2.13772 2.07997 2.09520 2.04035 2.14751 2.10881 2.04191 2.13245 2.08794 2.09879 2.09644 2.10337 2.09373 2.08596 2.09607 2.06925 2.11774 2.09851 2.09850 2.08603 2.10127 2.08769 2.09419 2.09476 2.09525 2.09302 2.10311 2.11002 2.07004 2.10877 2.09689 2.07748 2.07843 2.06724 2.13750 2.11520 1.96694 2.20105 0.00206 -3.13945 -0.96558 2.24322 2.37128 -0.70311 3.00880 -0.16896 -0.32771 2.77771 -0.01766 -3.12565 -0.03612 3.12319 -3.11446 -0.02284 -0.04036 3.05127 3.06869 -0.09172 -0.00781 3.11497 0.05619 -3.11974 -3.03833 0.06892 3.13975 -0.00927 -0.05203 3.08213 0.04919 -3.11033 -3.07450 0.04917 3.11633 -0.06520 -0.04414 3.05752 3.07262 -0.05199 -0.03699 3.12159 3.10576 -0.02977 -0.01892 3.12874 0.00215 3.13679 -3.13208 0.00257 0.00809 3.13224 -3.09376 0.03039 3.11125 -0.03968 0.00460 3.13685 -3.11441 0.00884 -0.00929 3.11397 -3.13819 -0.01404 -0.01466 3.10948 -0.01768 -3.14034 3.11754 -0.00513 -3.12650 0.03228 0.02202 -3.10238 0.02367 -3.13672 -3.10056 0.02224 0.00460 3.13975 -3.12762 0.00753 0.00484 3.13549 -3.11844 0.01221 -0.00906 3.13880 3.13883 0.00351 0.00433 3.13938 -3.12644 0.00862 -3.13935 0.00234 0.00874 -3.13276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.001372 0.000350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.681764e-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 R41 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 18 25 38 25 6 13 26 9 10 7 8 9 11 10 12 14 15 16 27 17 28 20 21 18 29 19 30 18 31 19 32 33 22 34 23 35 24 36 24 37 25 2.1512 1.4083 0.9943 1.2576 1.4187 1.4101 1.0226 1.3692 1.3707 1.4308 1.4331 1.4603 1.4382 1.4597 1.4386 1.4421 1.4389 1.3918 1.093 1.3933 1.0958 1.4267 1.425 1.3872 1.0925 1.3913 1.0941 1.4366 1.0934 1.4365 1.0953 1.0953 1.4017 1.097 1.404 1.0934 1.4211 1.0949 1.4203 1.0935 1.4783 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 25 6 6 13 9 4 4 7 6 6 9 6 6 10 5 5 7 5 5 8 7 7 16 8 8 17 4 4 20 9 9 18 10 10 19 11 11 18 12 12 19 1 1 14 15 15 17 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23 2 2 3 2 4 4 4 5 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 13 26 26 10 7 8 8 9 11 11 10 12 12 7 14 14 8 15 15 16 27 27 17 28 28 20 21 21 18 29 29 19 30 30 18 31 31 19 32 32 14 16 16 17 33 33 22 34 34 23 35 35 24 36 36 24 37 37 23 25 25 3 24 24 108.3664 128.4109 115.4708 115.2566 117.6773 122.1617 118.6461 119.082 117.7762 123.9184 118.2457 118.2122 123.2415 118.5378 123.8297 116.908 119.2348 123.3145 117.7004 118.9775 121.3882 119.7361 118.8744 120.8414 119.8059 119.3138 118.3082 122.4865 119.1739 120.0446 116.9042 123.0437 120.8265 116.9904 122.1821 119.6278 120.2543 120.1167 120.514 119.9612 119.5174 120.0935 118.5581 121.3411 120.236 120.2342 119.521 120.3945 119.6147 119.9885 120.0202 120.0486 119.9229 120.4985 120.8993 118.6013 120.8249 120.144 119.0282 119.0849 118.4429 122.4711 121.1921 112.7013 126.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 38 38 13 13 26 26 6 6 26 26 10 10 9 9 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 5 5 7 7 5 5 8 8 7 7 27 27 8 8 28 28 4 4 21 21 4 4 20 20 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 34 13 13 35 35 20 20 36 36 21 21 37 37 22 22 23 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 6 6 6 6 13 13 13 13 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 3 24 7 8 7 8 20 21 20 21 7 14 8 15 9 11 9 11 10 12 10 12 5 14 5 14 16 27 16 27 5 15 5 15 17 28 17 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 22 34 22 34 23 35 23 35 1 16 1 16 17 33 17 33 1 14 1 14 15 33 15 33 24 36 24 36 24 37 24 37 23 25 23 25 22 25 22 25 2 3 2 0.1187 -179.8781 -55.3573 128.4974 135.8757 -40.2695 172.4309 -9.6285 -18.782 159.1585 -1.0093 -179.0839 -2.0679 178.9425 -178.448 -1.3119 -2.319 174.8171 175.8291 -5.2509 -0.4371 178.483 3.2196 -178.7481 -174.0827 3.9496 179.8935 -0.5314 -2.9829 176.5922 2.8101 -178.2125 -176.1618 2.8156 178.5571 -3.7279 -2.5262 175.1889 176.0483 -2.9804 -2.1187 178.8525 177.9495 -1.7017 -1.0853 179.2634 0.125 179.7252 -179.4537 0.1465 0.4634 179.4658 -177.2628 1.7396 178.2755 -2.262 0.265 179.7275 -178.4542 0.4949 -0.5308 178.4183 -179.8084 -0.8051 -0.8416 178.1617 -1.009 -179.9246 178.6238 -0.2918 -179.1334 1.8484 1.2658 -177.7523 1.3533 -179.7234 -177.6535 1.2699 0.2608 179.8955 -179.1998 0.435 0.2746 179.6517 -178.6758 0.7013 -0.5178 179.8407 179.8391 0.1977 0.2494 179.8757 -179.1345 0.4918 -179.8681 0.1353 0.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.1306699999997 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6.067434 7.023508 5.032732 4.626598 0.000000 3.158067 7.205960 8.044204 5.043357 5.313700 4.688365 3.458858 5.918139 3.949570 6.123480 2.160083 7.203357 5.003533 3.444432 7.525624 1.093405 8.380140 2.199007 8.522706 5.860994 4.696909 6.363315 5.309575 6.122048 7.111685 5.855725 2.470507 7.397018 4.370884 7.890014 0.000000 10.570623 10.272629 10.345110 4.951099 5.314925 4.682463 5.915354 3.455611 6.117930 3.947003 7.202585 2.159951 5.956710 7.523117 3.436251 8.382109 1.095296 8.509698 2.193978 6.621629 6.641706 7.773677 7.793876 8.317518 9.647112 4.538743 7.396525 2.477004 7.880742 4.360749 9.341775 0.000000 10.025807 11.739350 12.155612 6.221996 4.564066 5.387532 6.180369 3.955382 5.774060 3.455979 7.608903 3.440821 7.382199 6.959952 2.161032 8.499272 2.194001 8.201025 1.095276 8.348269 7.839025 9.553727 9.116843 9.917261 11.299740 6.059007 8.132808 4.338082 6.965964 2.525627 9.564575 2.515904 0.000000 9.225914 5.832127 4.971330 2.653531 6.943327 4.063512 4.929686 4.950846 6.338780 6.351782 4.844860 4.883548 2.187618 7.382888 7.391028 6.122732 6.161880 7.283000 7.314583 1.096957 3.453232 2.169142 3.920048 3.444404 4.659495 2.365529 3.997731 4.065040 8.395129 8.401440 6.399075 6.451106 8.294096 0.000000 6.448152 4.825409 5.850021 2.740760 4.627093 2.775999 2.830112 3.776855 3.845704 4.587114 2.901549 4.528001 2.187883 4.611491 5.828920 3.855888 5.747012 4.601483 6.317426 3.453027 1.093449 3.924055 2.167600 3.444506 4.705944 3.711635 2.824013 4.421762 5.518339 6.567364 4.409383 6.476613 7.354775 4.360870 0.000000 10.222315 4.055358 2.573005 4.610552 8.779332 5.945888 6.566385 6.961555 8.005287 8.325382 6.144342 6.939677 3.452964 8.856948 9.427458 7.208915 8.212684 8.506275 9.383159 2.177088 3.925484 1.094863 3.434752 2.169757 2.670825 4.670763 5.156511 6.074544 9.911903 10.418192 7.207711 8.442375 10.362057 2.512273 5.018691 0.000000 7.799546 2.420587 4.016813 4.649960 7.089218 5.145200 5.170831 6.179114 6.215948 7.070844 4.750186 6.692971 3.443587 6.718524 8.261372 5.403978 7.907340 6.354491 8.630675 3.916550 2.170031 3.436564 1.093528 2.172663 2.759993 5.463057 4.291705 6.316634 7.627591 9.006954 5.501227 8.463829 9.630085 5.013493 2.498626 4.330414 0.000000 10.538846 0.994342 2.376655 7.400427 10.431757 8.234385 8.354870 9.298949 9.510357 10.339998 7.710683 9.587601 6.003353 9.942256 11.503142 8.254711 10.803602 9.368656 11.716224 5.682198 5.179665 4.442483 3.775905 3.252403 1.963312 7.980798 6.991407 8.968654 10.883750 12.312518 8.026557 11.172159 12.688888 6.604103 5.816455 4.591703 3.385810 0.000000 0.1568558 0.0896995 0.0594967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 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 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= 15400 NPrTT= 79552 LenC2= 13112 LenP2D= 41660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 4.47D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1039.60382555368 -1039.59636347441 0.007462079270 -1039.80369068701 -0.207327212601 -1039.19260918060 0.611081506410 -1039.91924353972 -0.726634359117 -1039.96721366965 -0.047970129931 -1039.97122349566 -0.004009826003 -1039.97199324699 -0.000769751331 -1039.97210854909 -0.000115302101 -1039.97212591691 -0.000017367818 -1039.97212839278 -0.000002475878 -1039.97212853280 -0.000000140016 -1039.97212855630 -0.000000023505 -1039.97212855849 -0.000000002190 -1039.97212855886 -0.000000000364 -1039.97212855889 -0.000000000034 -1039.97212855888 0.000000000009 -1039.97212856 17 1.028688166401e+03 -6.271039765662e+03 2.275534822391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254230. IVT= 252137 IEndB= 252137 NGot= 939524096 MDV= 198012204 LenX= 198012204 LenY= 197935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.31218975e-01 -8.24504048e-01 -5.31716364e-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 53 8 8 7 7 6 6 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 1 1 1 0.010415014 0.018694175 0.004391293 0.008153096 0.000582552 0.032658195 -0.032283631 0.003611208 -0.019065707 0.004889979 -0.002649101 -0.017517478 0.029452381 0.001434212 0.016913307 -0.017363108 0.001227521 -0.000717621 -0.027049036 -0.004980279 -0.013569069 -0.025524123 0.002961073 -0.015616418 0.007452302 -0.012479957 0.005022018 0.011808012 0.012664312 0.004621503 -0.004358192 0.025090181 -0.005445886 -0.010233124 -0.026612883 -0.004032329 0.000338132 0.001637442 0.008983347 0.024918906 0.033752848 0.011164145 0.020338882 -0.036503599 0.014551977 -0.030645157 0.000016395 -0.017525247 -0.026374806 0.002196336 -0.015301466 0.021949602 -0.021547377 0.014396344 0.028837059 0.007143589 0.015793379 -0.003664635 -0.000702105 -0.010727245 0.003774752 0.000697666 0.012140164 0.005445873 -0.002208260 -0.015540506 0.020165203 -0.002284042 0.004826068 -0.009641925 0.002059640 0.010144805 0.010582077 -0.002096870 -0.010141485 -0.002677514 -0.001384139 -0.008553411 -0.004541447 -0.004512244 -0.001328411 -0.004671392 0.005463742 -0.001981045 0.002236614 -0.002807243 0.001488493 0.003556885 0.004404173 0.001588725 -0.001068032 0.004892251 -0.000984316 -0.003613843 -0.005204538 -0.001483343 0.003579361 -0.004603288 0.002427396 0.001779326 -0.000413233 -0.006408189 0.006309218 -0.000910153 0.000627553 -0.006430743 0.000979696 -0.000023323 -0.005858778 0.000893817 0.003175866 -0.009983187 0.001496481 0.001047917 0.036503599 0.012965761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.00197405135 -1040.00200015250 -0.000026101152 -1040.00200000777 0.000000144732 -1040.00200026467 -0.000000256901 -1040.00200032404 -0.000000059377 -1040.00200034053 -0.000000016486 -1040.00200034170 -0.000000001172 -1040.00200034178 -0.000000000078 -1040.00200034184 -0.000000000055 -1040.00200034 9 1.026959801272e+03 -6.201791625878e+03 2.241795052660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254230. IVT= 252137 IEndB= 252137 NGot= 939524096 MDV= 198012204 LenX= 198012204 LenY= 197935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807299 -18.760939 -14.058258 -14.006189 -10.034666 -9.984086 -9.980404 -9.968573 -9.962317 -9.958933 -9.943884 -9.942900 -9.933825 -9.930495 -9.930420 -9.930244 -9.928604 -9.927655 -9.927144 -9.926757 -9.926711 -9.926104 -9.923113 -9.920127 -1.011117 -0.930077 -0.904775 -0.878405 -0.800924 -0.799118 -0.781107 -0.748241 -0.712986 -0.704496 -0.699017 -0.698128 -0.676437 -0.648677 -0.623488 -0.599855 -0.590836 -0.579651 -0.565344 -0.554622 -0.535611 -0.519488 -0.509066 -0.495645 -0.485959 -0.475492 -0.444112 -0.438365 -0.428693 -0.422752 -0.415828 -0.414275 -0.403830 -0.401949 -0.399770 -0.396370 -0.395521 -0.391201 -0.387980 -0.364802 -0.361831 -0.353230 -0.348641 -0.337881 -0.332844 -0.330293 -0.320378 -0.318016 -0.313158 -0.307772 -0.284323 -0.271395 -0.261099 -0.250155 -0.246683 -0.241982 -0.232021 -0.230428 -0.218888 -0.214449 -0.195570 -0.121110 -0.085208 -0.073568 -0.068631 -0.058559 -0.050403 -0.025461 -0.010158 0.005496 0.035454 0.038378 0.040997 0.045245 0.047569 0.074707 0.082463 0.091711 0.097578 0.102802 0.115258 0.122228 0.123111 0.129510 0.136498 0.138386 0.142724 0.144746 0.149840 0.154852 0.158446 0.163174 0.165701 0.180672 0.192029 0.196268 0.204541 0.212667 0.214319 0.222680 0.225486 0.233194 0.235583 0.244302 0.252360 0.254495 0.262806 0.266894 0.273236 0.276057 0.283578 0.291170 0.293482 0.298716 0.308874 0.312904 0.314592 0.322261 0.327535 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.03653 0.95967 1.01168 0.78107 1.03742 0.75646 0.40860 0.81767 0.03082 0.01628 0.02886 1.13236 0.85939 0.95207 0.89332 1.12610 1.21899 1.10016 0.35224 0.46687 0.34371 1.13253 0.85917 0.97487 0.85711 1.11715 1.08043 1.17683 0.27599 0.39967 0.38597 1.15904 0.83119 0.80836 0.77579 0.95458 1.11857 1.06093 0.11897 0.37429 0.30337 1.15977 0.83022 0.88571 0.78507 1.10380 0.92135 0.89342 0.27674 -0.10423 0.28034 1.17435 0.81382 0.75698 0.36037 0.82186 0.95026 0.79984 0.03264 -0.10144 0.16196 1.17430 0.81378 0.74963 0.45077 0.88580 0.91437 0.82296 -0.08912 -0.11777 0.14005 1.17431 0.81376 0.74877 0.48396 0.90099 0.91571 0.80394 -0.13903 -0.13000 0.18742 1.17438 0.81377 0.76567 0.40838 0.87905 0.90095 0.79760 0.14147 0.02063 0.19753 1.17438 0.81377 0.76651 0.40423 0.89136 0.89633 0.79071 0.11278 0.04067 0.20333 1.17436 0.81395 0.75392 0.54647 0.91514 0.90767 0.79542 0.18652 0.00341 0.22853 1.17436 0.81402 0.74925 0.55334 0.92523 0.90925 0.78471 0.18316 0.03484 0.25713 1.17443 0.81405 0.76812 0.32860 0.83701 0.80609 0.91484 -0.08951 0.15082 -0.15482 1.17438 0.81393 0.75676 0.54751 0.92283 0.89600 0.79693 0.18795 -0.08099 0.20008 1.17440 0.81399 0.75677 0.54795 0.92313 0.91371 0.77021 0.18577 0.00107 0.21861 1.17440 0.81404 0.75579 0.54178 0.86996 0.95167 0.78687 0.01834 0.11189 0.16904 1.17441 0.81411 0.75480 0.54557 0.89415 0.94187 0.76585 0.01866 0.13377 0.21323 1.17455 0.81397 0.74565 0.71500 0.88103 0.82075 0.81552 0.11528 0.06321 0.24329 1.17442 0.81413 0.75615 0.54987 0.89638 0.94061 0.76489 0.03750 0.08408 0.21270 1.17432 0.81410 0.74427 0.55939 0.90610 0.82705 0.90223 0.07715 0.25680 0.18367 1.17431 0.81404 0.74824 0.52500 0.93787 0.81760 0.88077 0.12201 0.21091 0.09901 1.17441 0.81400 0.75583 0.56417 0.93895 0.76301 0.89972 0.13052 0.18350 0.11448 1.17441 0.81397 0.75460 0.58002 0.90687 0.76878 0.92580 0.01073 0.21389 0.18198 1.17430 0.81402 0.75126 0.43852 0.88507 0.83737 0.90606 -0.10246 0.17278 -0.13505 1.17464 0.81386 0.80556 0.23602 0.91929 0.74717 0.77520 0.13989 0.17037 0.11623 0.49508 0.19488 0.51381 0.21322 0.51626 0.25468 0.50922 0.20424 0.51160 0.21866 0.51308 0.23187 0.51529 0.25181 0.51480 0.24825 0.51435 0.25178 0.51374 0.21464 0.51009 0.21725 0.51105 0.21281 0.47285 0.14364 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 I O O N N C C 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 H H H 0.114945 -0.445205 -0.259710 -0.505090 -0.032203 0.229370 0.255240 0.240167 -0.099416 -0.094071 -0.325389 -0.385299 0.450358 -0.215370 -0.305605 -0.193787 -0.256433 -0.388263 -0.230724 -0.445075 -0.329777 -0.338584 -0.331048 0.258138 0.101779 0.310033 0.272971 0.229066 0.286542 0.269740 0.255051 0.232897 0.236952 0.233865 0.271621 0.272657 0.276142 0.383516 0.00000 1.28779817e-01 -1.16483423e+00 -4.77901608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3273 -2.9607 -1.2147 3.2169 -181.3877 -144.4401 -154.3390 -8.0509 -5.6383 6.3512 -21.3321 15.6155 5.7166 -8.0509 -5.6383 6.3512 -31.1871 -278.3829 -56.7818 -27.0982 -87.1853 65.8595 -84.4059 -75.9133 -19.0858 -27.2940 -11143.9516 -6016.6342 -798.1346 -459.4954 -769.8272 -373.8663 -412.9045 -244.6609 -451.4997 -2574.8156 -1729.2401 -1264.5262 14.9933 -55.8910 -75.1247 0 -1040.0020003 6.214E-9 1.794E-5 -15.8598793,11.6097262,4.2501531,-5.9856427,-4.1919206,4.7219388 C01 [X(C20H13I1N2O2)] 0.1287798 -1.1648342 -0.4779016 @ -0.000000116 -0.000009774 0.000000370 0.000010578 0.000027084 0.000068213 0.000031833 0.000005532 0.000026762 -0.000024066 -0.000002888 0.000051138 -0.000002222 0.000005356 0.000002962 -0.000027851 0.000012145 -0.000030501 0.000036300 0.000010418 0.000018121 0.000041799 -0.000011316 0.000022941 -0.000011802 0.000000268 -0.000007462 -0.000025831 -0.000016531 -0.000020108 -0.000016699 -0.000023755 -0.000004448 -0.000019464 0.000016406 -0.000007781 0.000023011 0.000001282 -0.000034040 -0.000006918 -0.000021855 -0.000002299 0.000000212 0.000015146 0.000004121 0.000016014 -0.000004626 0.000005744 0.000001233 -0.000004429 -0.000002609 0.000007991 0.000027659 0.000008898 -0.000000113 -0.000008169 -0.000000939 0.000006163 0.000002378 -0.000001485 0.000006336 -0.000007434 -0.000004174 -0.000011865 0.000007505 0.000022484 -0.000011180 0.000009624 0.000009259 0.000004851 -0.000002214 -0.000003331 -0.000043349 -0.000021678 -0.000094201 0.000005382 0.000000911 -0.000013114 0.000002585 0.000009775 0.000002099 -0.000000143 -0.000006163 0.000000231 0.000002797 -0.000000302 0.000001234 -0.000001179 -0.000009698 -0.000001835 -0.000003010 0.000000242 0.000000113 -0.000003939 -0.000002045 -0.000001838 -0.000001596 -0.000002161 -0.000004096 -0.000002578 0.000002637 -0.000001880 0.000000908 0.000002847 0.000004682 0.000005689 0.000001360 -0.000007466 0.000006137 -0.000001661 0.000000989 0.000004102 -0.000001879 -0.000006753 427.1306699999997 AuxInfo=1/0/N:17,19,12,15,22,23,16,20,21,11,14,24,18,13,8,7,10,9,6,25,1,4,5,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:38IOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s4;s9;s10;s11;s12;s1s14s16;s15s17;s13;s13;s20;s21;s22s23;s2s3s24;s4;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149238 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H13IN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.1306699999997 0 1 AuxInfo=1/0/N:17,19,12,15,22,23,16,20,21,11,14,24,18,13,8,7,10,9,6,25,1,4,5,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:38IOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s4;s9;s10;s11;s12;s1s14s16;s15s17;s13;s13;s20;s21;s22s23;s2s3s24;s4;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26709.inp" -scrdir="/scratch/" chk=000149238-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 000149238 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 38 127 16 16 14 14 12 12 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 1 1 1 126.9004000 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 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 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| 0.000163 0.000052 0.072408 0.020556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.759161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.0348110871 277 647 277 85 85 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 0 427.1306699999997 AuxInfo=1/0/N:17,19,12,15,22,23,16,20,21,11,14,24,18,13,8,7,10,9,6,25,1,4,5,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:38IOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s4;s9;s10;s11;s12;s1s14s16;s15s17;s13;s13;s20;s21;s22s23;s2s3s24;s4;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.731126 0.000000 10.939090 2.323711 0.000000 7.319298 6.447274 6.520275 0.000000 5.472554 9.441475 10.263036 4.310248 0.000000 6.431708 7.248615 7.658776 1.418730 2.892957 0.000000 5.001797 7.372776 8.033258 2.494247 2.496621 1.430843 0.000000 7.202820 8.315997 8.730005 2.452754 2.491405 1.433107 2.468703 0.000000 4.453304 8.529906 9.382137 3.798844 1.369157 2.475296 1.460263 2.808683 0.000000 6.735280 9.348268 9.976023 3.775922 1.370670 2.482384 2.818869 1.459668 2.344507 0.000000 4.421171 6.769725 7.429966 2.988705 3.767412 2.532240 1.438179 3.815056 2.487670 4.249457 0.000000 8.637631 8.639710 8.829778 2.904320 3.769182 2.526611 3.811753 1.438625 4.242963 2.491323 5.054444 0.000000 7.587415 5.061034 5.145502 1.410150 5.335319 2.547013 3.241711 3.663939 4.633870 4.936320 3.255277 4.026812 0.000000 3.089468 8.996906 10.023271 4.995953 2.396082 3.793173 2.503758 4.250686 1.442062 3.649076 2.846517 5.684024 5.643170 0.000000 7.865490 10.520445 11.122679 4.948000 2.404700 3.793374 4.257451 2.497186 3.652406 1.438854 5.686321 2.844712 6.133636 4.799760 0.000000 3.105874 7.364794 8.229571 4.379580 4.221855 3.796460 2.467862 4.933537 2.856544 5.049777 1.391757 6.269630 4.559488 2.461941 6.443600 0.000000 9.495197 9.867195 10.085361 4.295514 4.220779 3.790726 4.930300 2.462984 5.042284 2.852098 6.267535 1.393338 5.402822 6.438068 2.451964 7.391446 0.000000 2.151250 8.469135 9.506121 5.210687 3.668043 4.280664 2.851086 5.096270 2.450911 4.793091 2.444917 6.522586 5.601158 1.387193 6.055569 1.436589 7.451643 0.000000 9.151371 10.756171 11.176322 5.153950 3.684648 4.292345 5.112541 2.860261 4.804894 2.461259 6.536152 2.457116 6.327089 6.065263 1.391321 7.467589 1.436488 7.251189 0.000000 8.691957 4.853886 4.306371 2.435617 6.660169 3.793702 4.532735 4.815815 5.962612 6.176358 4.358481 4.910325 1.426731 6.940994 7.299876 5.604225 6.245890 6.782509 7.332435 0.000000 7.126386 4.190139 4.894625 2.485529 5.401583 3.064472 3.359022 4.171538 4.598409 5.218325 3.225500 4.717300 1.425032 5.413287 6.452411 4.302295 6.022791 5.279928 6.791813 2.459355 0.000000 9.294448 3.711970 2.905604 3.724235 7.778421 4.992209 5.573360 6.048437 6.994326 7.372072 5.193456 6.140237 2.454385 7.846399 8.511483 6.284617 7.449572 7.536648 8.548885 1.401707 2.830798 0.000000 7.852448 2.786162 3.714166 3.755802 6.736849 4.464916 4.671048 5.552189 5.878530 6.594520 4.287088 5.989614 2.450289 6.537717 7.801680 5.157906 7.266977 6.221492 8.094416 2.823121 1.404005 2.449313 0.000000 8.919965 2.403237 2.440901 4.253969 7.827294 5.278992 5.644486 6.373811 6.973028 7.568285 5.174679 6.620039 2.844798 7.683528 8.749130 6.099056 7.917418 7.300316 8.904398 2.450743 2.456062 1.421083 1.420331 0.000000 9.893191 1.408329 1.257632 5.731013 9.219318 6.742429 7.037279 7.826710 8.330770 8.998895 6.460701 8.036807 4.322505 8.940139 10.167951 7.236521 9.301914 8.451727 10.306274 3.786023 3.823769 2.491147 2.541074 1.478260 0.000000 8.132987 7.064530 6.842771 1.022589 4.808822 2.075163 3.284830 2.672436 4.481924 4.070169 3.833492 2.704778 2.065125 5.739642 5.059175 5.211726 4.029380 6.021651 5.045293 2.568887 3.346620 3.955669 4.497350 4.755917 6.200444 0.000000 5.248328 6.073288 6.506479 2.685929 4.674480 2.788972 2.196020 4.205531 3.482740 4.934282 1.093033 5.243826 2.625250 3.939170 6.357853 2.144969 6.560783 3.432437 7.041224 3.498380 2.761957 4.260938 3.677684 4.345592 5.620666 3.482507 0.000000 9.173566 8.054467 8.037436 2.589533 4.675046 2.780813 4.198236 2.199438 4.925318 3.487714 5.242930 1.095778 3.516137 6.354772 3.939278 6.561669 2.153399 7.026914 3.446434 4.161404 4.366865 5.357821 5.520319 5.957905 7.339241 2.184454 5.205553 0.000000 3.204314 9.943172 11.053610 5.931914 2.568562 4.640867 3.475054 4.837767 2.167731 3.936125 3.938414 6.227341 6.644581 1.092550 4.833758 3.470474 6.786798 2.184215 6.188642 7.969091 6.387309 8.890483 7.510034 8.700925 9.946845 6.629137 5.031106 7.014386 0.000000 7.791420 11.327815 12.048410 5.897283 2.583788 4.646728 4.852408 3.471824 3.948736 2.167056 6.236033 3.938288 7.064556 4.840613 1.094059 6.799441 3.459955 6.187142 2.180415 8.280787 7.284601 9.476469 8.624952 9.646363 11.052642 6.067434 7.023509 5.032732 4.626598 0.000000 3.158068 7.205959 8.044203 5.043357 5.313700 4.688365 3.458858 5.918139 3.949570 6.123480 2.160083 7.203357 5.003533 3.444432 7.525624 1.093405 8.380141 2.199007 8.522707 5.860994 4.696908 6.363315 5.309574 6.122047 7.111684 5.855725 2.470507 7.397017 4.370884 7.890014 0.000000 10.570623 10.272629 10.345110 4.951099 5.314925 4.682463 5.915353 3.455611 6.117930 3.947004 7.202585 2.159950 5.956710 7.523117 3.436252 8.382109 1.095296 8.509698 2.193978 6.621629 6.641706 7.773677 7.793876 8.317518 9.647112 4.538742 7.396525 2.477004 7.880743 4.360750 9.341775 0.000000 10.025807 11.739350 12.155612 6.221995 4.564066 5.387531 6.180368 3.955382 5.774060 3.455979 7.608902 3.440821 7.382199 6.959952 2.161032 8.499272 2.194000 8.201024 1.095275 8.348269 7.839026 9.553727 9.116842 9.917260 11.299739 6.059006 8.132807 4.338082 6.965964 2.525627 9.564574 2.515905 0.000000 9.225914 5.832127 4.971329 2.653531 6.943327 4.063512 4.929685 4.950846 6.338779 6.351782 4.844860 4.883549 2.187619 7.382888 7.391029 6.122732 6.161880 7.283000 7.314584 1.096957 3.453233 2.169142 3.920049 3.444404 4.659495 2.365530 3.997731 4.065041 8.395129 8.401441 6.399074 6.451106 8.294096 0.000000 6.448152 4.825409 5.850021 2.740760 4.627093 2.775999 2.830112 3.776854 3.845703 4.587113 2.901549 4.528000 2.187883 4.611490 5.828920 3.855888 5.747011 4.601483 6.317426 3.453027 1.093449 3.924054 2.167600 3.444506 4.705944 3.711634 2.824013 4.421761 5.518338 6.567364 4.409383 6.476612 7.354774 4.360870 0.000000 10.222315 4.055358 2.573005 4.610553 8.779331 5.945888 6.566385 6.961555 8.005286 8.325382 6.144342 6.939677 3.452964 8.856948 9.427458 7.208916 8.212684 8.506275 9.383159 2.177088 3.925484 1.094864 3.434752 2.169758 2.670825 4.670764 5.156511 6.074544 9.911903 10.418193 7.207711 8.442374 10.362057 2.512273 5.018692 0.000000 7.799546 2.420587 4.016813 4.649960 7.089218 5.145200 5.170831 6.179115 6.215948 7.070844 4.750185 6.692971 3.443587 6.718524 8.261372 5.403978 7.907341 6.354491 8.630675 3.916549 2.170030 3.436563 1.093527 2.172662 2.759993 5.463058 4.291704 6.316634 7.627591 9.006954 5.501226 8.463829 9.630085 5.013493 2.498626 4.330414 0.000000 10.538845 0.994343 2.376655 7.400428 10.431757 8.234385 8.354869 9.298949 9.510357 10.339997 7.710683 9.587601 6.003353 9.942256 11.503142 8.254711 10.803602 9.368655 11.716224 5.682198 5.179665 4.442483 3.775905 3.252403 1.963312 7.980798 6.991406 8.968654 10.883750 12.312518 8.026556 11.172159 12.688888 6.604103 5.816455 4.591703 3.385810 0.000000 C20H13IN2O2 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 0 427.1306699999997 AuxInfo=1/0/N:17,19,12,15,22,23,16,20,21,11,14,24,18,13,8,7,10,9,6,25,1,4,5,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1/rA:38IOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s4;s9;s10;s11;s12;s1s14s16;s15s17;s13;s13;s20;s21;s22s23;s2s3s24;s4;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1568558 0.0896995 0.0594967 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= 15400 NPrTT= 79552 LenC2= 13112 LenP2D= 41660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 4.47D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1039.65520895745 -1039.76247306147 -0.107264104025 -1039.78929417459 -0.026821113117 -1039.34188521353 0.447408961058 -1039.96656025531 -0.624675041780 -1039.99472334473 -0.028163089417 -1040.00138963710 -0.006666292374 -1040.00189518689 -0.000505549788 -1040.00196402163 -0.000068834738 -1040.00197732188 -0.000013300257 -1040.00197937090 -0.000002049019 -1040.00197942922 -0.000000058314 -1040.00197944169 -0.000000012477 -1040.00197944316 -0.000000001465 -1040.00197944332 -0.000000000157 -1040.00197944336 -0.000000000048 -1040.00197944 16 1.026959365446e+03 -6.201790493834e+03 2.241794337858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=752254682. IVT= 252589 IEndB= 252589 NGot= 939524096 MDV= 198011752 LenX= 198011752 LenY= 197934582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523435 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=752013709. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.41D+03 2.49D+01. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.91D+02 4.05D+00. 114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.80D+00 2.43D-01. 114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.89D-03 2.73D-03. 105 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.01D-07 4.61D-05. 18 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.79D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.42D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.78D-15 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.055 -6.455 415.649 -28.411 8.813 143.276 764.016 -16.806 850.067 -111.810 31.340 291.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4663.900S 2017-07-30T22:49:29.000+02:00 -18.80730 -18.76094 -14.05827 -14.00619 -10.03467 -9.98410 -9.98042 -9.96857 -9.96232 -9.95894 -9.94389 -9.94291 -9.93382 -9.93049 -9.93043 -9.93025 -9.92861 -9.92766 -9.92715 -9.92677 -9.92672 -9.92611 -9.92313 -9.92014 -1.01112 -0.93008 -0.90478 -0.87841 -0.80093 -0.79913 -0.78111 -0.74825 -0.71299 -0.70450 -0.69902 -0.69813 -0.67644 -0.64868 -0.62349 -0.59986 -0.59084 -0.57966 -0.56535 -0.55462 -0.53562 -0.51949 -0.50908 -0.49565 -0.48596 -0.47550 -0.44412 -0.43837 -0.42870 -0.42276 -0.41583 -0.41428 -0.40383 -0.40195 -0.39977 -0.39637 -0.39552 -0.39120 -0.38799 -0.36481 -0.36184 -0.35323 -0.34865 -0.33788 -0.33285 -0.33030 -0.32038 -0.31802 -0.31316 -0.30778 -0.28433 -0.27140 -0.26111 -0.25016 -0.24669 -0.24197 -0.23202 -0.23044 -0.21889 -0.21446 -0.19558 -0.12111 -0.08521 -0.07358 -0.06864 -0.05857 -0.05041 -0.02547 -0.01016 0.00549 0.03544 0.03836 0.04100 0.04525 0.04751 0.07471 0.08245 0.09168 0.09758 0.10280 0.11525 0.12222 0.12311 0.12952 0.13650 0.13838 0.14273 0.14474 0.14983 0.15485 0.15844 0.16316 0.16570 0.18067 0.19201 0.19627 0.20453 0.21266 0.21430 0.22266 0.22547 0.23319 0.23555 0.24427 0.25234 0.25443 0.26280 0.26689 0.27322 0.27604 0.28356 0.29117 0.29347 0.29868 0.30886 0.31290 0.31458 0.32228 0.32752 0.33017 0.33288 0.33561 0.34197 0.34615 0.34900 0.35018 0.35780 0.36039 0.36542 0.36933 0.37111 0.37354 0.37891 0.38520 0.38920 0.39540 0.39828 0.40497 0.40667 0.41286 0.41583 0.42176 0.42633 0.43078 0.43899 0.44499 0.44918 0.45808 0.46068 0.46534 0.47463 0.48200 0.48996 0.50453 0.51827 0.52414 0.53216 0.54816 0.55837 0.56657 0.57722 0.57847 0.60161 0.60475 0.61164 0.61415 0.61454 0.62770 0.63550 0.64308 0.64737 0.65522 0.66148 0.67372 0.68345 0.69541 0.70716 0.71024 0.74517 0.76227 0.76626 0.77557 0.79540 0.80939 0.81783 0.83103 0.83608 0.85923 0.87607 0.88336 0.91239 0.91952 0.93475 0.94157 0.94796 0.95231 0.95489 0.96184 0.97269 0.99160 1.00127 1.00362 1.01208 1.02613 1.04379 1.07800 1.08970 1.11375 1.12259 1.12897 1.13733 1.16432 1.18420 1.19267 1.20774 1.23549 1.24322 1.27604 1.29764 1.33953 1.37514 1.44754 1.46234 1.48092 1.50006 1.54028 1.58030 1.72314 13.04616 22.24074 22.29588 22.42602 22.46832 22.48884 22.54941 22.55155 22.55905 22.56203 22.58653 22.61725 22.63846 22.66468 22.67298 22.68632 22.71570 22.73924 22.75720 22.76272 22.78276 31.53020 31.56752 41.46238 41.54669 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 I O O N N C C 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 H H H 0.114927 -0.445216 -0.259722 -0.505042 -0.032172 0.229278 0.255082 0.239985 -0.099334 -0.094024 -0.325345 -0.385011 0.450210 -0.215390 -0.305603 -0.193658 -0.256520 -0.388319 -0.230670 -0.445153 -0.329712 -0.338602 -0.331109 0.258194 0.101808 0.310036 0.272959 0.229030 0.286559 0.269721 0.255021 0.232930 0.236922 0.233943 0.271661 0.272670 0.276156 0.383511 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 I O O N N C C C C C C C C C C C C C C C C C C C C 0.114927 -0.061705 -0.259722 -0.195006 -0.032172 0.229278 0.255082 0.239985 -0.099334 -0.094024 -0.052386 -0.155981 0.450210 0.071169 -0.035882 0.061363 -0.023591 -0.388319 0.006252 -0.211210 -0.058051 -0.065932 -0.054953 0.258194 0.101808 0.00000 4.67344573e-01 1.14051315e+00 -2.87297455e-01 3.94054617e+02 -6.45462420e+00 4.15648952e+02 -2.84105769e+01 8.81336694e+00 1.43276189e+02 -2.7424 -1.3532 0.0002 0.0004 0.0005 6.1052 19.0348 32.0364 35.8891 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 19.0114 32.0264 35.8760 57.8737 80.9287 86.4833 107.9487 113.8692 120.9018 158.5018 181.9666 189.9801 232.1555 260.1154 271.2605 303.1982 314.7327 333.2047 385.4399 411.7964 412.9956 421.3361 456.2723 471.2320 481.4528 482.5104 520.6043 526.7409 544.3766 576.0440 580.3028 592.1603 602.9390 623.2487 631.3101 643.7264 672.3264 682.9190 706.5119 722.0098 739.8793 754.5560 771.3769 787.9657 810.2270 825.5688 835.8877 850.9250 856.3115 874.3824 885.6882 902.5900 925.1519 965.4855 968.2544 980.1400 988.4610 994.9171 997.5567 1017.9934 1021.0093 1047.8101 1082.0748 1118.7528 1127.6480 1150.7472 1159.8034 1181.0500 1199.5621 1221.2388 1237.4601 1262.8278 1272.1361 1285.5833 1310.9231 1323.8656 1334.1698 1355.5911 1375.5545 1389.6875 1420.5714 1429.5712 1434.7060 1445.3753 1470.0310 1480.2590 1508.9156 1512.7729 1542.2958 1550.0891 1581.3319 1594.9539 1622.3492 1624.4950 1639.4434 3123.1739 3126.5560 3141.2779 3157.6052 3158.1375 3159.4473 3163.1167 3173.7459 3177.2128 3179.6952 3180.2407 3521.1648 3535.5606 10.5321 6.2988 6.3022 6.1856 5.4299 7.3107 6.9719 5.8488 4.2779 8.6879 6.7890 9.0401 5.3352 5.4493 5.7483 5.2846 5.6839 4.3932 5.6433 3.3258 3.4511 6.2801 3.6401 2.6671 2.7865 3.9979 1.9391 3.5533 6.3132 5.5963 1.3116 4.7079 4.6464 5.8636 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