Gaussian 09 GINC-KIMIK2027 CBGUSER 000242815 EM64L-G09RevD.01 16-Jan-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 312.19229999999976 0 1 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31215.inp" -scrdir="/scratch/" chk=000242815.chk nprocshared=4 mem=7GB #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 000242815 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 8 16 9 17 10 18 7 24 24 15 24 39 14 9 10 12 13 12 13 14 25 26 27 19 20 28 29 30 33 34 35 36 37 38 21 31 22 32 23 40 23 41 42 1.3916 1.4588 1.3677 1.4522 1.3814 1.4552 1.4071 1.4314 1.1984 1.4339 1.4001 1.0243 1.2983 1.4129 1.4127 1.4092 1.4012 1.3985 1.3999 1.4836 1.0886 1.0923 1.1038 1.4099 1.4046 1.0942 1.0959 1.0925 1.0962 1.096 1.093 1.0954 1.0958 1.0942 1.3954 1.0866 1.3959 1.0944 1.3988 1.0901 1.3986 1.0907 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 9 10 7 15 15 24 4 1 1 9 2 2 8 3 3 8 12 12 13 9 9 11 10 10 11 7 7 11 6 6 19 1 1 1 28 28 29 2 2 2 33 33 34 3 3 3 36 36 37 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 4 4 5 1 2 3 4 6 6 6 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 16 16 16 17 17 17 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 16 17 18 24 24 39 39 14 9 10 10 8 12 12 8 13 13 13 14 14 11 25 25 11 26 26 11 27 27 19 20 20 28 29 30 29 30 30 33 34 35 34 35 35 36 37 38 37 38 38 21 31 31 22 32 32 23 40 40 23 41 41 22 42 42 5 6 6 112.6516 118.7181 115.6458 110.4736 124.4779 117.2996 118.1466 110.5918 119.9919 121.417 118.5332 127.4816 112.1007 120.4176 123.4721 115.0933 121.2371 120.9299 118.0452 121.0246 119.6427 118.5387 121.8178 119.1696 119.4723 121.3534 119.0199 125.3376 115.6397 117.0825 122.1151 120.8011 102.1905 110.0848 109.8569 111.6019 111.7515 111.019 101.6287 110.6213 109.508 111.9043 111.9433 110.875 101.983 111.4294 108.4831 111.8923 111.3553 111.3016 119.0382 121.0726 119.8891 119.0367 120.8295 120.1337 120.6225 119.4861 119.8914 120.731 119.331 119.938 119.7705 120.1058 120.1236 125.7694 103.8716 130.3114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 8 17 17 9 9 9 18 18 10 10 10 24 7 7 24 24 39 39 15 15 39 39 4 4 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 13 13 14 14 12 12 14 14 12 12 13 13 6 6 20 20 6 6 19 19 15 15 31 31 15 15 32 32 19 19 40 40 20 20 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 16 16 16 9 9 17 17 17 10 10 18 18 18 7 24 24 15 15 15 15 24 24 24 24 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 10 28 29 30 8 12 33 34 35 8 13 36 37 38 14 5 6 19 20 19 20 4 5 4 5 11 27 2 12 2 12 3 13 3 13 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 7 27 7 27 21 31 21 31 22 32 22 32 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 -110.6207 72.1865 -177.6888 -59.0015 63.5527 -3.937 175.9368 -170.0319 -51.0595 71.4353 55.6033 -129.4561 -171.0343 -51.5108 71.3553 169.1117 -21.7593 160.5387 -176.6354 3.7786 0.1307 -179.4553 172.2824 -5.2723 -4.4585 177.9868 178.0836 -1.2823 0.0007 -179.8637 177.274 -2.5905 -5.2459 -179.8864 177.5214 2.881 -179.3752 0.3135 0.5087 -179.8026 -176.1196 4.6576 -1.0551 179.722 1.3843 -178.2938 -178.4088 1.9131 -1.1157 178.092 178.6712 -2.121 -144.3276 35.0987 35.8795 -144.6942 -179.5278 0.3896 0.064 179.9813 179.5602 -0.2903 -0.0107 -179.8611 -0.0895 179.9361 179.9921 0.0177 -0.0179 -179.9804 179.8336 -0.1289 0.062 -179.9642 -179.9637 0.0101 -0.0073 -179.9811 179.955 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 11743 LenP2D= 36447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00338 0.00428 0.00613 0.00703 0.00914 0.01058 0.01344 0.01472 0.01498 0.01608 0.01763 0.01820 0.01914 0.01962 0.01986 0.02018 0.02047 0.02055 0.02092 0.02105 0.02106 0.02116 0.02124 0.02127 0.02158 0.02215 0.02309 0.02580 0.03186 0.03533 0.05150 0.07298 0.09771 0.09957 0.10015 0.10111 0.10667 0.10681 0.12971 0.14501 0.15512 0.15686 0.15898 0.15986 0.15989 0.16000 0.16003 0.16011 0.16011 0.16036 0.16062 0.16110 0.16260 0.16363 0.16540 0.17110 0.18929 0.21707 0.21995 0.22016 0.22497 0.22976 0.23443 0.23479 0.23709 0.24286 0.24692 0.24919 0.25037 0.25413 0.26065 0.27474 0.27953 0.30599 0.31741 0.32388 0.33150 0.33479 0.33994 0.34142 0.34226 0.34257 0.34318 0.34379 0.34411 0.34561 0.34650 0.34730 0.34790 0.34929 0.34999 0.35064 0.35180 0.35333 0.35968 0.37838 0.38570 0.39422 0.40668 0.41335 0.41478 0.42164 0.43195 0.43690 0.43939 0.44413 0.44661 0.45064 0.45626 0.45879 0.46095 0.46703 0.48636 0.49414 0.51386 0.54611 0.57956 0.70894 0.89890 RFO step: Lambda=-3.61892883D-08. 1 2 0.00104458 0.00000056 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.66817 2.80974 2.65395 2.79807 2.67089 2.80045 2.78412 2.73331 2.34723 2.68939 2.61755 1.93223 2.48756 2.69061 2.70202 2.66974 2.65154 2.67973 2.68743 2.77699 2.06953 2.06615 2.08166 2.68510 2.68318 2.07965 2.08611 2.08848 2.07960 2.09208 2.08204 2.07950 2.08789 2.09052 2.66328 2.07449 2.66754 2.06338 2.67299 2.07032 2.67145 2.07077 2.06927 1.99223 2.05058 2.00469 1.95272 2.22353 2.04606 2.01359 1.88730 2.08907 2.11560 2.07849 2.15576 2.03651 2.08748 2.10261 2.06603 2.11246 2.08818 2.06743 2.12739 2.10970 2.05679 2.11659 2.08824 2.08803 2.10691 2.09736 2.12429 2.06152 2.04654 2.14424 2.09241 1.83864 1.92705 1.91581 1.93136 1.92286 1.92637 1.83005 1.91949 1.93657 1.91693 1.93566 1.92324 1.83802 1.93714 1.91931 1.92908 1.91720 1.92157 2.09745 2.09283 2.09291 2.07960 2.09092 2.11266 2.09975 2.08495 2.09849 2.11665 2.07482 2.09172 2.08051 2.10037 2.10230 2.20005 1.82980 2.25333 -1.97959 1.16958 -3.10933 -1.02360 1.10398 -0.93317 2.29792 3.13006 -1.09317 1.03925 1.16879 -2.04140 -3.11783 -1.02984 1.10072 -3.11499 0.02783 -3.11783 3.13562 -0.00605 -0.00370 3.13782 -3.13026 0.00711 0.00910 -3.13672 -3.13879 0.00680 0.04544 3.09505 -3.10357 -0.05396 -0.01527 -3.08642 3.13386 0.06271 3.06407 -0.06200 0.00829 -3.11778 -3.09717 0.04627 -0.02457 3.11887 0.03024 -3.12741 -3.13160 -0.00606 -0.02201 3.11771 3.14055 -0.00291 -3.10963 0.02811 0.01124 -3.13421 -3.14155 0.00017 0.00011 -3.14136 3.14135 -0.00092 -0.00032 3.14060 0.00019 -3.14145 -3.14153 0.00002 0.00023 3.14157 -3.14068 0.00065 -0.00028 3.14155 3.14137 0.00001 0.00006 3.14142 -3.14127 0.00009 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 2.66825 2.80975 2.65388 2.79814 2.67085 2.80048 2.78439 2.73314 2.34726 2.68940 2.61756 1.93223 2.48754 2.69062 2.70209 2.66980 2.65154 2.67968 2.68744 2.77701 2.06953 2.06615 2.08166 2.68510 2.68319 2.07965 2.08611 2.08849 2.07955 2.09208 2.08207 2.07950 2.08787 2.09052 2.66328 2.07449 2.66754 2.06338 2.67299 2.07032 2.67146 2.07076 2.06927 1.99209 2.05089 2.00484 1.95271 2.22362 2.04599 2.01358 1.88714 2.08915 2.11551 2.07850 2.15597 2.03635 2.08743 2.10269 2.06595 2.11246 2.08819 2.06741 2.12740 2.10973 2.05679 2.11656 2.08822 2.08806 2.10690 2.09735 2.12428 2.06155 2.04650 2.14427 2.09242 1.83864 1.92701 1.91584 1.93134 1.92287 1.92639 1.82995 1.91959 1.93656 1.91701 1.93568 1.92315 1.83806 1.93716 1.91924 1.92904 1.91718 1.92162 2.09745 2.09282 2.09291 2.07959 2.09090 2.11270 2.09974 2.08496 2.09849 2.11665 2.07481 2.09172 2.08052 2.10037 2.10230 2.20005 1.82984 2.25329 -1.97939 1.16982 -3.10986 -1.02417 1.10343 -0.93198 2.29901 3.13001 -1.09313 1.03924 1.16839 -2.04194 -3.11723 -1.02924 1.10136 -3.11514 0.02856 -3.11707 3.13443 -0.00746 -0.00467 3.13663 -3.12997 0.00742 0.00917 -3.13662 -3.13869 0.00684 0.04520 3.09491 -3.10384 -0.05413 -0.01522 -3.08622 3.13394 0.06293 3.06419 -0.06191 0.00829 -3.11780 -3.09714 0.04637 -0.02469 3.11883 0.03035 -3.12728 -3.13156 -0.00600 -0.02206 3.11758 3.14057 -0.00297 -3.10985 0.02795 0.01095 -3.13444 3.14137 -0.00013 0.00006 -3.14144 3.14159 -0.00057 -0.00030 3.14072 0.00023 -3.14144 -3.14146 0.00005 0.00026 3.14157 -3.14075 0.00056 -0.00027 3.14155 3.14140 0.00004 0.00002 3.14139 -3.14129 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.004568 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.829377e-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 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 8 16 9 17 10 18 7 24 24 15 24 39 14 9 10 12 13 12 13 14 25 26 27 19 20 28 29 30 33 34 35 36 37 38 21 31 22 32 23 40 23 41 42 1.4119 1.4868 1.4044 1.4807 1.4134 1.4819 1.4733 1.4464 1.2421 1.4232 1.3851 1.0225 1.3164 1.4238 1.4298 1.4128 1.4031 1.4181 1.4221 1.4695 1.0951 1.0934 1.1016 1.4209 1.4199 1.1005 1.1039 1.1052 1.1005 1.1071 1.1018 1.1004 1.1049 1.1063 1.4093 1.0978 1.4116 1.0919 1.4145 1.0956 1.4137 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 9 10 7 15 15 24 4 1 1 9 2 2 8 3 3 8 12 12 13 9 9 11 10 10 11 7 7 11 6 6 19 1 1 1 28 28 29 2 2 2 33 33 34 3 3 3 36 36 37 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 4 4 5 1 2 3 4 6 6 6 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 16 16 16 17 17 17 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 16 17 18 24 24 39 39 14 9 10 10 8 12 12 8 13 13 13 14 14 11 25 25 11 26 26 11 27 27 19 20 20 28 29 30 29 30 30 33 34 35 34 35 35 36 37 38 37 38 38 21 31 31 22 32 32 23 40 40 23 41 41 22 42 42 5 6 6 114.1462 117.4894 114.8604 111.8824 127.399 117.2306 115.3703 108.1342 119.6948 121.2151 119.0887 123.5159 116.6836 119.6039 120.4707 118.3748 121.0352 119.6436 118.4552 121.8906 120.8769 117.8452 121.2718 119.6471 119.6356 120.7172 120.17 121.713 118.1166 117.2582 122.8557 119.8861 105.3465 110.4119 109.768 110.6586 110.1719 110.3729 104.8541 109.9786 110.9572 109.832 110.9049 110.1937 105.3108 110.9898 109.9684 110.5281 109.8477 110.0977 120.1751 119.9101 119.9147 119.1521 119.8011 121.0467 120.3067 119.4587 120.2346 121.2752 118.8782 119.8466 119.2047 120.3425 120.4528 126.0534 104.8398 129.1062 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 8 17 17 9 9 9 18 18 10 10 10 24 7 7 24 24 39 39 15 15 39 39 4 4 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 13 13 14 14 12 12 14 14 12 12 13 13 6 6 20 20 6 6 19 19 15 15 31 31 15 15 32 32 19 19 40 40 20 20 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 16 16 16 9 9 17 17 17 10 10 18 18 18 7 24 24 15 15 15 15 24 24 24 24 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 10 28 29 30 8 12 33 34 35 8 13 36 37 38 14 5 6 19 20 19 20 4 5 4 5 11 27 2 12 2 12 3 13 3 13 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 7 27 7 27 21 31 21 31 22 32 22 32 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -113.4221 67.0122 -178.1518 -58.6478 63.2534 -53.4668 131.6611 179.339 -62.6338 59.5447 66.9666 -116.9636 -178.6386 -59.0054 63.0668 -178.4758 1.5943 -178.6382 179.6576 -0.3464 -0.2122 179.7837 -179.3505 0.4072 0.5215 -179.7208 -179.8396 0.3898 2.6033 177.3332 -177.8217 -3.0918 -0.8747 -176.8388 179.557 3.5929 175.5584 -3.5525 0.4751 -178.6358 -177.4545 2.6512 -1.4078 178.6979 1.7324 -179.1874 -179.4277 -0.3475 -1.2612 178.6318 179.94 -0.1669 -178.1684 1.6103 0.6441 -179.5772 180.0022 0.0095 0.0062 -179.9865 179.986 -0.0525 -0.0182 179.9433 0.011 -179.9918 -179.9962 0.0009 0.0134 179.9985 -179.9476 0.0375 -0.0159 179.9975 179.987 0.0003 0.0036 179.9902 -179.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13228 0.85944 0.93558 0.91902 1.02609 1.31991 1.10510 0.23060 0.43277 0.34761 1.13227 0.85939 0.94391 0.88857 1.02356 1.14029 1.29033 0.17599 0.34953 0.45206 1.13228 0.85943 0.93984 0.90359 1.28357 1.02949 1.13766 0.41061 0.23212 0.35577 1.13247 0.85915 0.96005 0.91873 0.94243 1.17396 1.27789 0.18543 0.37902 0.46976 1.13246 0.85921 0.97771 0.82266 1.28394 1.06741 1.06379 0.40271 0.19561 0.37263 1.15910 0.83118 0.81960 0.75135 0.95808 0.98295 1.18410 0.13892 0.17815 0.48534 1.16018 0.82978 0.93337 0.80553 0.78547 1.06635 0.93393 -0.05078 0.20652 0.26194 1.17426 0.81395 0.75505 0.30815 0.77897 0.92056 0.89364 0.00597 0.08718 0.23691 1.17438 0.81384 0.77231 0.30728 0.89129 0.85026 0.82182 -0.08187 0.00197 0.19371 1.17437 0.81386 0.76958 0.30410 0.94798 0.77954 0.83524 -0.09819 -0.01835 0.20438 1.17433 0.81399 0.75806 0.38786 0.89496 0.93470 0.79332 -0.11935 -0.30662 0.19385 1.17428 0.81399 0.74365 0.58381 0.89596 0.94408 0.81171 0.16763 0.18206 0.24217 1.17429 0.81396 0.74550 0.58603 0.91594 0.93184 0.79966 0.18935 0.15125 0.23259 1.17438 0.81400 0.77278 0.51596 0.90365 0.89782 0.79931 0.05784 0.19853 0.20693 1.17440 0.81409 0.76852 0.28673 0.81591 0.94879 0.80972 -0.09791 -0.20983 0.19919 1.17435 0.81424 0.74940 0.68700 0.90490 0.94900 0.79109 0.16781 0.19005 0.10839 1.17434 0.81422 0.75357 0.67969 0.69826 0.98790 0.95780 0.06077 0.18477 0.19242 1.17433 0.81427 0.74862 0.69260 0.91923 0.92111 0.81090 0.17048 0.16608 0.12269 1.17431 0.81412 0.74829 0.53020 0.92009 0.92629 0.79921 0.10298 0.17203 0.26184 1.17431 0.81410 0.75048 0.54241 0.95358 0.91650 0.77497 0.08164 0.10568 0.23675 1.17439 0.81414 0.75750 0.50113 0.92892 0.93389 0.75640 0.05176 0.03866 0.23828 1.17439 0.81410 0.75648 0.52250 0.92211 0.94616 0.74953 -0.03818 0.13330 0.24156 1.17437 0.81417 0.75408 0.51356 0.94123 0.91476 0.77160 0.14295 -0.01482 0.24661 1.17444 0.81428 0.80117 0.12389 0.83561 0.86440 0.79762 0.12962 0.07751 0.14088 0.51318 0.22235 0.50738 0.20093 0.50801 0.25067 0.51704 0.24992 0.51399 0.22438 0.51837 0.25956 0.51964 0.25027 0.50601 0.19760 0.51705 0.25664 0.51288 0.23966 0.52041 0.26277 0.51660 0.25478 0.51239 0.22851 0.51729 0.25249 0.48854 0.18467 0.51880 0.25193 0.51808 0.25030 0.51932 0.24804 3.0696 2.2167 -0.1574 3.7896 -91.1879 -129.9178 -142.7147 -12.8693 -0.2224 -3.6606 30.0856 -8.6443 -21.4413 -12.8693 -0.2224 -3.6606 112.9646 -16.9230 -20.4568 -16.4935 -1.2868 -7.6822 34.9630 -6.0978 3.7440 -2.1929 -16399.5858 -1702.8340 -315.6911 -139.0481 -333.0576 -114.1629 -28.5817 -182.1171 0.6643 -3178.2284 -3522.6955 -353.7801 1.0307 -10.5008 -2.7071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899767 0.000000 2.878385 4.957310 0.000000 7.886148 7.110147 6.626089 0.000000 8.866938 8.788244 6.879387 2.397834 0.000000 10.090419 9.332255 8.597544 2.244320 2.373159 0.000000 6.513609 6.070808 5.153542 1.473290 2.750771 3.584079 0.000000 1.411936 2.491553 2.468135 6.481313 7.554299 8.693732 5.125100 0.000000 2.452049 1.404409 3.757911 6.049237 7.534506 8.293180 4.875270 1.423809 0.000000 2.476002 3.772782 1.413373 5.734382 6.440995 7.852881 4.284495 1.429850 2.459917 0.000000 4.255239 3.712217 3.723419 3.667337 5.084985 5.903031 2.415918 2.843958 2.462318 2.442402 0.000000 3.739252 2.397965 4.230551 4.728429 6.416330 6.962666 3.682871 2.451632 1.412763 2.817727 1.418051 0.000000 3.758446 4.247811 2.418954 4.339669 5.109309 6.449945 2.883257 2.466166 2.846801 1.403133 1.422126 2.455238 0.000000 5.723692 4.875264 4.946471 2.260672 4.049183 4.504243 1.316362 4.312815 3.789012 3.801797 1.469522 2.481161 2.527858 0.000000 11.408965 10.746064 9.748088 3.641248 3.037583 1.423166 4.899378 10.024369 9.684175 9.108865 7.269731 8.369037 7.713103 5.899503 0.000000 1.486850 3.870327 3.104610 8.519273 9.347608 10.670906 7.133381 2.433479 3.483226 3.108757 5.025050 4.655690 4.382084 6.447970 11.952578 0.000000 2.963623 1.480677 5.425807 8.263109 9.851053 10.481385 7.186144 3.088399 2.466673 4.447916 4.823045 3.596362 5.163368 6.035697 11.884609 4.110406 0.000000 3.108271 5.465723 1.481935 7.596212 7.756862 9.532413 6.142696 3.107362 4.418075 2.440260 4.700891 5.061782 3.484944 5.931774 10.651906 3.578462 5.550545 0.000000 12.500632 11.588327 11.009590 4.619657 4.432477 2.428300 6.007120 11.098813 10.627435 10.280874 8.284866 9.261959 8.877850 6.852007 1.420892 13.074335 12.743706 11.926954 0.000000 11.789609 11.455574 9.835158 4.418149 2.962928 2.496807 5.417237 10.449214 10.291633 9.388055 7.832642 9.058112 8.034041 6.584318 1.419879 12.266291 12.557757 10.684510 2.458767 0.000000 13.816055 12.981930 12.200843 5.962658 5.434698 3.728577 7.304291 12.421516 11.997822 11.547221 9.628535 10.643224 10.147793 8.213061 2.453224 14.362867 14.130222 13.095158 1.409345 2.836814 0.000000 13.181035 12.864132 11.160362 5.805810 4.325308 3.766810 6.828780 11.848744 11.703167 10.765535 9.244074 10.466788 9.423134 7.991007 2.441594 13.637077 13.963878 11.983060 2.815510 1.411599 2.439383 0.000000 14.138835 13.580160 12.278446 6.471084 5.400597 4.259162 7.667146 12.773406 12.498931 11.775863 10.066120 11.198335 10.400719 8.723151 2.837349 14.632098 14.706155 13.129808 2.449282 2.462324 1.414487 1.413670 0.000000 8.904829 8.420867 7.260891 1.446403 1.242100 1.385148 2.418905 7.529251 7.276373 6.591356 4.827070 6.023881 5.196202 3.548211 2.517661 9.461573 9.541724 8.191431 3.752947 3.036186 4.961485 4.443429 5.249231 0.000000 4.603192 2.571879 5.325540 4.774619 6.756833 6.927941 4.021715 3.430975 2.154200 3.912650 2.196021 1.095147 3.457343 2.710210 8.350588 5.522339 3.790775 6.124640 9.099394 9.188992 10.502800 10.578987 11.185247 6.172677 0.000000 4.636385 5.341073 2.632334 4.050916 4.325189 5.966374 2.596847 3.452502 3.940097 2.163660 2.192344 3.451349 1.093362 2.774089 7.125276 5.116350 6.232084 3.677886 8.377960 7.286107 9.578071 8.645416 9.705759 4.630010 4.372354 0.000000 6.293096 4.924302 5.898271 2.399087 4.608666 4.493339 2.114413 4.908691 4.089559 4.654899 2.213300 2.678666 3.500791 1.101565 5.916087 7.068710 6.118412 6.851455 6.671823 6.805985 8.071636 8.180199 8.748869 3.837686 2.440027 3.863301 0.000000 2.070733 4.486351 3.887687 9.584661 10.384889 11.742779 8.189886 3.326967 4.327305 4.062737 6.050669 5.599680 5.395675 7.492919 13.022887 1.100503 4.405556 4.025628 14.151991 13.317788 15.439802 14.685013 15.696595 10.523769 6.421007 6.110566 8.094146 0.000000 2.138754 4.637009 2.427194 8.259979 8.824851 10.328832 6.837608 2.709800 3.956105 2.838284 4.977514 4.922208 4.079445 6.342169 11.547109 1.103920 5.004912 3.062490 12.732009 11.747175 13.972793 13.088573 14.146152 9.065767 5.891399 4.612962 7.095062 1.812997 0.000000 2.131588 3.635481 3.784071 8.426229 9.420746 10.573728 7.120146 2.735036 3.423469 3.521225 5.004941 4.515810 4.588146 6.353758 11.876215 1.105179 4.132529 4.516651 12.934596 12.271683 14.240449 13.645731 14.578599 9.434040 5.258877 5.377884 6.867125 1.808687 1.813702 0.000000 12.400332 11.244501 11.145449 4.563195 4.931051 2.638794 6.023179 10.990318 10.386934 10.297155 8.148130 8.990323 8.901418 6.683166 2.186233 13.015130 12.410115 12.084866 1.097772 3.453060 2.175892 3.913282 3.442780 4.022411 8.703772 8.527844 6.331205 14.092684 12.760487 12.815980 0.000000 11.099413 11.001376 8.993143 4.193348 2.248144 2.745869 4.933158 9.798358 9.770115 8.656753 7.313247 8.614774 7.346107 6.187832 2.179292 11.538884 12.070352 9.813579 3.446986 1.091893 3.928693 2.185102 3.454305 2.746966 8.868912 6.514306 6.578659 12.571424 10.961277 11.604736 4.353402 0.000000 3.852896 2.058861 6.446657 9.008788 10.727594 11.205358 8.017823 4.075025 3.338711 5.464710 5.680569 4.356374 6.140067 6.806226 12.621214 4.798456 1.100478 6.600557 13.407157 13.367788 14.806648 14.771215 15.452785 10.339506 4.336671 7.223823 6.755681 4.977176 5.782606 4.657917 13.003102 12.931706 0.000000 3.500541 2.130299 5.615337 8.084431 9.663065 10.257714 7.056892 3.430244 2.780099 4.615751 4.816871 3.667736 5.204149 5.935194 11.642379 4.838862 1.107079 5.574996 12.486163 12.317516 13.859976 13.709162 14.436862 9.343044 3.809219 6.227537 5.993753 5.152140 5.621011 5.011737 12.154322 11.846266 1.806472 0.000000 2.256042 2.138520 4.956874 8.744662 10.129999 10.981308 7.547647 2.857086 2.770708 4.223438 5.153968 4.102854 5.197110 6.497514 12.365125 3.352761 1.101766 4.939714 13.308023 12.937087 14.677409 14.344471 15.168243 9.946972 4.530275 6.220038 6.741819 3.470597 4.289504 3.562477 13.047797 12.370189 1.813892 1.811522 0.000000 3.894321 6.451685 2.065983 8.317849 8.220005 10.150825 6.869611 4.060370 5.425126 3.330732 5.620949 6.069292 4.310668 6.793576 11.195376 4.028004 6.518923 1.100425 12.516635 11.105945 13.629138 12.356151 13.564340 8.781794 7.147864 4.314235 7.764180 4.328390 3.319332 5.001391 12.749040 10.175393 7.537609 6.597498 5.819009 0.000000 2.442157 4.963813 2.142392 8.198701 8.602786 10.234005 6.752169 2.851710 4.143993 2.730654 4.996101 5.046904 3.977887 6.343392 11.416993 3.074572 4.813005 1.104863 12.644802 11.544119 13.858929 12.870209 13.971651 8.928967 6.055016 4.417096 7.156354 3.326335 2.864398 4.097605 12.726531 10.715954 5.822059 4.875568 4.080170 1.812279 0.000000 3.789478 5.743025 2.130646 7.216509 7.304059 9.077168 5.818853 3.525906 4.637231 2.745805 4.603163 5.077724 3.454963 5.693172 10.161732 4.519217 5.798825 1.106257 11.433048 10.175155 12.577885 11.454964 12.596776 7.753237 6.094648 3.531713 6.612544 5.001667 4.086821 5.405874 11.611759 9.311855 6.886349 5.615272 5.325196 1.805928 1.812325 0.000000 10.076957 9.030395 8.858323 2.244410 3.218455 1.022491 3.713809 8.667319 8.106055 7.974998 5.827423 6.724384 6.582753 4.367219 2.098234 10.704281 10.200001 9.814338 2.566326 3.391292 3.972193 4.539602 4.784691 2.043967 6.534110 6.259856 4.109306 11.777277 10.461310 10.537759 2.327751 3.755116 10.848422 9.976510 10.786856 10.512711 10.428264 9.382569 0.000000 14.665377 13.677114 13.160336 6.780819 6.467298 4.596500 8.176192 13.261925 12.758805 12.449282 10.440766 11.379991 11.046366 8.998075 3.442442 15.231720 14.831886 14.064895 2.169153 3.932357 1.095569 3.436357 2.182129 5.901064 11.155991 10.530345 8.753072 16.312453 14.883423 15.069592 2.495613 5.024221 15.459264 14.553780 15.430615 14.630994 14.797317 13.547107 4.656155 0.000000 13.590012 13.483060 11.402553 6.538776 4.752140 4.655653 7.413249 12.298542 12.267245 11.137244 9.807763 11.090198 9.842077 8.639895 3.430456 13.998624 14.554261 12.176632 3.911303 2.165059 3.434107 1.095803 2.177421 5.117726 11.288959 8.983768 8.935997 15.025348 13.380535 14.060850 5.009074 2.504062 15.404490 14.302724 14.868172 12.460735 13.115900 11.643593 5.506846 4.345485 0.000000 15.202105 14.674112 13.286897 7.564535 6.415013 5.354078 8.746699 13.843164 13.587379 12.823743 11.150405 12.291024 11.456401 9.814736 3.932355 15.680140 15.796382 14.120938 3.442297 3.452871 2.182821 2.183262 1.095010 6.327824 12.279652 10.735245 9.842954 16.741905 15.170932 15.633567 4.347807 4.358353 16.546060 15.519314 16.252810 14.521958 14.983554 13.576974 5.860223 2.519315 2.514019 0.000000 0.6813117 0.0640687 0.0595110 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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 11600 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.45D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 252 253 253 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.29575192049 -1142.17892329993 0.116828620566 -1142.54923772098 -0.370314421050 -1142.57090377864 -0.021666057663 -1142.67506505594 -0.104161277296 -1142.68321072935 -0.008145673411 -1142.68389812390 -0.000687394556 -1142.68398887060 -0.000090746692 -1142.68401226967 -0.000023399078 -1142.68397655767 0.000035712007 -1142.68397644200 0.000000115667 -1142.68397689913 -0.000000457133 -1142.68397697081 -0.000000071680 -1142.68397700214 -0.000000031329 -1142.68397700382 -0.000000001678 -1142.68397700393 -0.000000000114 -1142.68397700397 -0.000000000032 -1142.68397700 17 1.138570875047e+03 -6.413521568030e+03 2.260784840779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20768748e+00 8.72119673e-01 -6.19266599e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005333197 -0.005122356 0.006037871 0.005247300 0.008974336 0.001204435 0.004755676 -0.005902485 -0.009291140 -0.018337362 0.015709904 -0.006996233 0.005630919 -0.064860836 0.003752454 -0.005146921 -0.013101652 -0.000677676 0.020107960 -0.016428063 0.005582119 -0.009414652 0.006562472 0.005192944 -0.018109336 0.003143369 -0.001368660 -0.016718952 0.005360364 -0.006662132 -0.018744763 0.007426777 -0.004133027 0.001621931 -0.003265066 -0.003523924 -0.000507841 -0.006684700 0.001414006 0.020784506 0.006703847 -0.000689305 0.018502134 0.011833787 -0.000497488 0.007696880 -0.005179611 0.006693001 0.002017527 0.012224423 0.006905160 0.002023651 -0.010593657 -0.003174344 0.001518943 -0.000557596 0.000146198 0.008797296 -0.011560062 -0.000034040 -0.007934554 0.008439596 0.000028050 -0.003395898 -0.007877239 0.000103398 -0.010738274 -0.004301900 0.000633838 -0.021192366 0.072540325 -0.002790041 0.000090164 0.003528334 -0.000064992 0.000261595 -0.000022459 -0.000535177 -0.006017271 0.000021364 0.002724097 0.006873101 -0.003306222 -0.006505234 -0.000447989 -0.004607649 -0.004817177 0.002002492 0.004611949 -0.007938086 0.002749919 0.006427817 -0.000373533 -0.001145482 0.002866551 0.000151312 0.008223808 0.001251539 0.001158642 0.004397100 0.000071527 0.002182143 0.008434549 -0.000814103 -0.002496673 0.003844056 -0.005674057 0.006445396 0.003670026 0.000030569 0.003660654 -0.001576910 -0.002248457 0.008094855 0.003378243 -0.003715577 -0.000041633 -0.002831286 0.002689800 0.000012177 -0.000512213 -0.003240294 0.000144267 -0.005190901 -0.001354608 0.000343496 0.072540325 0.011255782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.70743650022 -1142.70745865115 -0.000022150924 -1142.70745836235 0.000000288801 -1142.70745877962 -0.000000417275 -1142.70745880985 -0.000000030228 -1142.70745882146 -0.000000011607 -1142.70745882198 -0.000000000528 -1142.70745882203 -0.000000000046 -1142.70745882202 0.000000000005 -1142.70745882 9 1.137364762422e+03 -6.355559047755e+03 2.232604837134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828839 -18.794765 -18.787128 -18.785882 -18.756410 -14.061361 -14.052140 -10.052800 -9.973515 -9.972084 -9.970388 -9.960753 -9.951638 -9.948313 -9.944311 -9.941035 -9.934127 -9.917048 -9.912985 -9.911178 -9.910272 -9.907361 -9.904175 -9.902074 -1.023976 -0.977653 -0.959664 -0.955327 -0.949068 -0.882208 -0.821993 -0.783249 -0.770310 -0.702535 -0.695248 -0.681731 -0.678089 -0.651406 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1.17442 0.81389 0.76626 0.35000 0.87776 0.83795 0.82331 -0.10012 -0.00525 0.20755 1.17442 0.81388 0.76558 0.34369 0.94454 0.76930 0.82465 -0.12797 -0.02836 0.21953 1.17434 0.81401 0.75677 0.40456 0.89443 0.92503 0.79356 -0.13168 -0.37364 0.22146 1.17434 0.81398 0.74692 0.59461 0.90401 0.94084 0.78229 0.18178 0.16008 0.25580 1.17432 0.81396 0.74577 0.60948 0.92605 0.93216 0.77406 0.17932 0.16407 0.22193 1.17440 0.81399 0.77433 0.52148 0.90545 0.93676 0.75225 0.04766 0.19495 0.22031 1.17441 0.81413 0.76766 0.29596 0.80884 0.94942 0.80873 -0.09544 -0.20702 0.20116 1.17438 0.81430 0.74744 0.69923 0.94618 0.93214 0.74436 0.18902 0.17994 0.09668 1.17438 0.81431 0.74835 0.69348 0.80216 0.98986 0.83461 0.12324 0.20488 0.13784 1.17438 0.81431 0.74698 0.69585 0.91019 0.93078 0.78474 0.16953 0.18317 0.11576 1.17434 0.81414 0.74768 0.54312 0.91519 0.91614 0.79615 0.10434 0.15857 0.26613 1.17435 0.81411 0.75123 0.55056 0.94342 0.91365 0.77022 0.07947 0.11694 0.23962 1.17442 0.81417 0.75717 0.51333 0.92020 0.92904 0.75292 0.04277 0.04880 0.24250 1.17443 0.81413 0.75660 0.53069 0.91390 0.94040 0.74606 -0.03503 0.12154 0.24599 1.17440 0.81420 0.75381 0.52727 0.93604 0.90585 0.76645 0.14212 -0.01440 0.25049 1.17451 0.81432 0.80213 0.13564 0.82166 0.85424 0.79062 0.13133 0.07018 0.15163 0.51027 0.23531 0.50594 0.19567 0.50914 0.24113 0.51407 0.25715 0.50880 0.23036 0.51220 0.25447 0.51540 0.26354 0.50696 0.19630 0.51396 0.25516 0.51273 0.27190 0.50793 0.22864 0.51379 0.25328 0.50993 0.24225 0.51246 0.26091 0.49041 0.18333 0.51598 0.25724 0.51556 0.25685 0.51559 0.25496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.308556 -0.289204 -0.303315 -0.327587 -0.217899 -0.467880 0.044104 0.047286 0.254216 0.300726 0.521155 -0.554639 -0.541117 -0.341575 0.482156 -0.523675 -0.523104 -0.525682 -0.435813 -0.353551 -0.195309 -0.208707 -0.256220 0.253754 0.254425 0.298391 0.249732 0.228778 0.260840 0.233335 0.221061 0.296735 0.230875 0.215377 0.263430 0.232928 0.247822 0.226631 0.326260 0.226787 0.227583 0.229448 0.00000 1.05414858e+00 9.99939362e-01 4.44878797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6794 2.5416 1.1308 3.8623 -97.9176 -129.8684 -140.6579 -15.2734 4.7102 -0.1389 24.8970 -7.0538 -17.8433 -15.2734 4.7102 -0.1389 44.8249 -5.0651 -15.5553 -10.8151 -11.9112 0.5909 50.6905 -5.5927 14.5685 11.6627 -17223.3618 -1743.9525 -346.9570 -220.1549 -143.0890 -115.3275 -40.2306 -166.6696 -18.1416 -3257.2803 -3559.2640 -363.1803 73.1123 52.1559 -14.0748 0 -1142.7074588 5.708E-9 1.358E-5 18.5103349,-5.2443035,-13.2660315,-11.3554243,3.5019221,-0.1032961 C01 [X(C17H18N2O5)] 1.0541486 0.9999394 0.4448788 @ 0.000024145 -0.000017920 0.000004348 -0.000016238 -0.000007248 0.000020008 -0.000032472 0.000003713 -0.000002880 -0.000049208 -0.000001436 0.000002714 0.000009490 -0.000020975 -0.000006862 -0.000005678 -0.000019132 -0.000014823 0.000049098 -0.000018223 -0.000002842 -0.000002737 0.000031062 0.000000275 0.000019212 -0.000010243 -0.000009992 -0.000006024 -0.000005983 0.000004051 0.000006722 0.000019629 -0.000005876 -0.000016528 -0.000006722 -0.000001422 0.000007392 -0.000018238 -0.000009817 -0.000012553 -0.000010079 0.000010738 0.000007506 0.000009445 0.000011750 -0.000006868 0.000000680 -0.000004843 -0.000006968 0.000045695 0.000012527 0.000024863 -0.000002521 -0.000004228 -0.000011559 -0.000000945 0.000004986 -0.000011705 -0.000004405 -0.000013196 0.000005673 0.000004480 -0.000000929 -0.000006085 0.000009718 -0.000005973 0.000005055 -0.000002401 -0.000002505 0.000027792 0.000060648 0.000015046 -0.000005302 -0.000000851 0.000007703 -0.000002707 0.000004122 -0.000001205 -0.000007398 0.000001860 0.000002631 -0.000001761 0.000001115 -0.000001712 0.000002131 0.000002159 0.000002225 0.000000440 0.000003997 -0.000000305 0.000002610 0.000000191 0.000005004 0.000000480 0.000003459 -0.000003172 -0.000007930 -0.000014217 0.000003276 0.000010968 -0.000010653 0.000007580 0.000010842 -0.000023354 0.000007181 0.000001431 0.000000087 -0.000003761 -0.000006765 -0.000012741 -0.000003264 -0.000006093 -0.000008180 -0.000009243 0.000001568 0.000007695 -0.000003626 0.000002276 0.000001068 0.000001483 0.000000899 0.000002570 -0.000007040 0.000001986 0.000003072 -0.000004013 312.19229999999976 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242815 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19729.inp" -scrdir="/scratch/" chk=000242815-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 000242815 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000016 0.115890 0.026686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.824985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.8819747234 276 648 276 87 87 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899767 0.000000 2.878385 4.957310 0.000000 7.886148 7.110146 6.626088 0.000000 8.866938 8.788243 6.879386 2.397834 0.000000 10.090419 9.332254 8.597543 2.244321 2.373159 0.000000 6.513610 6.070807 5.153541 1.473290 2.750771 3.584079 0.000000 1.411936 2.491552 2.468135 6.481313 7.554298 8.693732 5.125100 0.000000 2.452049 1.404408 3.757911 6.049237 7.534506 8.293180 4.875270 1.423808 0.000000 2.476003 3.772782 1.413372 5.734381 6.440994 7.852881 4.284494 1.429850 2.459918 0.000000 4.255239 3.712216 3.723419 3.667336 5.084985 5.903031 2.415918 2.843958 2.462318 2.442402 0.000000 3.739252 2.397964 4.230551 4.728428 6.416330 6.962666 3.682871 2.451632 1.412764 2.817728 1.418051 0.000000 3.758447 4.247811 2.418953 4.339668 5.109309 6.449945 2.883256 2.466166 2.846802 1.403133 1.422126 2.455238 0.000000 5.723692 4.875264 4.946471 2.260671 4.049182 4.504243 1.316361 4.312815 3.789013 3.801797 1.469523 2.481162 2.527857 0.000000 11.408965 10.746063 9.748088 3.641248 3.037582 1.423166 4.899378 10.024368 9.684175 9.108864 7.269731 8.369036 7.713102 5.899503 0.000000 1.486850 3.870328 3.104609 8.519273 9.347607 10.670906 7.133381 2.433479 3.483226 3.108758 5.025050 4.655690 4.382084 6.447970 11.952578 0.000000 2.963622 1.480678 5.425807 8.263108 9.851052 10.481385 7.186143 3.088399 2.466673 4.447916 4.823044 3.596362 5.163368 6.035698 11.884609 4.110407 0.000000 3.108272 5.465722 1.481935 7.596211 7.756862 9.532413 6.142696 3.107362 4.418075 2.440260 4.700890 5.061782 3.484944 5.931773 10.651906 3.578463 5.550544 0.000000 12.500632 11.588326 11.009589 4.619658 4.432477 2.428300 6.007120 11.098812 10.627436 10.280874 8.284866 9.261958 8.877849 6.852006 1.420892 13.074335 12.743706 11.926954 0.000000 11.789610 11.455574 9.835158 4.418150 2.962928 2.496808 5.417238 10.449215 10.291634 9.388055 7.832642 9.058113 8.034041 6.584318 1.419880 12.266291 12.557758 10.684510 2.458767 0.000000 13.816055 12.981929 12.200843 5.962659 5.434698 3.728577 7.304291 12.421516 11.997823 11.547221 9.628535 10.643224 10.147793 8.213060 2.453224 14.362867 14.130222 13.095158 1.409345 2.836814 0.000000 13.181036 12.864132 11.160362 5.805810 4.325309 3.766811 6.828780 11.848744 11.703168 10.765535 9.244075 10.466789 9.423134 7.991007 2.441594 13.637077 13.963878 11.983060 2.815511 1.411599 2.439383 0.000000 14.138835 13.580160 12.278445 6.471085 5.400597 4.259162 7.667146 12.773406 12.498931 11.775862 10.066120 11.198335 10.400719 8.723151 2.837350 14.632098 14.706155 13.129808 2.449283 2.462323 1.414487 1.413670 0.000000 8.904830 8.420866 7.260891 1.446403 1.242100 1.385148 2.418906 7.529251 7.276373 6.591356 4.827070 6.023881 5.196201 3.548211 2.517661 9.461573 9.541724 8.191431 3.752946 3.036186 4.961485 4.443429 5.249231 0.000000 4.603192 2.571879 5.325540 4.774618 6.756832 6.927940 4.021715 3.430975 2.154201 3.912650 2.196021 1.095148 3.457343 2.710210 8.350588 5.522340 3.790775 6.124640 9.099393 9.188992 10.502799 10.578987 11.185247 6.172677 0.000000 4.636386 5.341073 2.632334 4.050915 4.325188 5.966373 2.596847 3.452503 3.940098 2.163660 2.192345 3.451349 1.093363 2.774089 7.125275 5.116351 6.232084 3.677886 8.377960 7.286107 9.578070 8.645416 9.705759 4.630010 4.372354 0.000000 6.293096 4.924301 5.898271 2.399087 4.608666 4.493339 2.114413 4.908690 4.089559 4.654899 2.213300 2.678666 3.500791 1.101566 5.916087 7.068710 6.118412 6.851454 6.671823 6.805986 8.071636 8.180199 8.748869 3.837686 2.440026 3.863301 0.000000 2.070733 4.486350 3.887687 9.584660 10.384889 11.742779 8.189885 3.326967 4.327305 4.062737 6.050668 5.599680 5.395675 7.492919 13.022886 1.100503 4.405556 4.025628 14.151991 13.317788 15.439802 14.685013 15.696595 10.523769 6.421007 6.110566 8.094145 0.000000 2.138755 4.637008 2.427194 8.259978 8.824851 10.328832 6.837608 2.709800 3.956105 2.838284 4.977514 4.922208 4.079446 6.342169 11.547108 1.103920 5.004912 3.062491 12.732009 11.747175 13.972793 13.088574 14.146152 9.065767 5.891399 4.612962 7.095062 1.812996 0.000000 2.131589 3.635481 3.784072 8.426229 9.420746 10.573728 7.120146 2.735036 3.423470 3.521226 5.004941 4.515810 4.588147 6.353759 11.876216 1.105179 4.132529 4.516652 12.934597 12.271684 14.240449 13.645732 14.578600 9.434041 5.258878 5.377885 6.867125 1.808686 1.813702 0.000000 12.400332 11.244501 11.145449 4.563195 4.931051 2.638794 6.023179 10.990318 10.386935 10.297155 8.148130 8.990323 8.901417 6.683166 2.186232 13.015129 12.410115 12.084865 1.097771 3.453060 2.175892 3.913282 3.442780 4.022410 8.703772 8.527844 6.331205 14.092683 12.760487 12.815980 0.000000 11.099414 11.001375 8.993143 4.193348 2.248144 2.745869 4.933159 9.798358 9.770116 8.656753 7.313248 8.614775 7.346107 6.187832 2.179292 11.538885 12.070352 9.813579 3.446986 1.091893 3.928693 2.185102 3.454305 2.746967 8.868912 6.514306 6.578660 12.571424 10.961277 11.604737 4.353401 0.000000 3.852896 2.058862 6.446657 9.008788 10.727594 11.205358 8.017824 4.075025 3.338711 5.464711 5.680569 4.356374 6.140067 6.806227 12.621214 4.798456 1.100479 6.600557 13.407157 13.367789 14.806648 14.771215 15.452785 10.339506 4.336672 7.223824 6.755681 4.977175 5.782606 4.657917 13.003103 12.931707 0.000000 3.500540 2.130300 5.615336 8.084430 9.663065 10.257714 7.056892 3.430243 2.780098 4.615751 4.816871 3.667735 5.204149 5.935194 11.642379 4.838862 1.107079 5.574995 12.486163 12.317516 13.859976 13.709162 14.436862 9.343044 3.809219 6.227538 5.993753 5.152140 5.621011 5.011736 12.154322 11.846267 1.806472 0.000000 2.256042 2.138521 4.956874 8.744662 10.129999 10.981308 7.547647 2.857086 2.770708 4.223439 5.153968 4.102855 5.197111 6.497515 12.365125 3.352762 1.101766 4.939714 13.308024 12.937088 14.677410 14.344472 15.168244 9.946973 4.530276 6.220039 6.741819 3.470597 4.289504 3.562477 13.047798 12.370190 1.813892 1.811521 0.000000 3.894321 6.451685 2.065983 8.317848 8.220005 10.150825 6.869611 4.060371 5.425126 3.330732 5.620949 6.069292 4.310668 6.793576 11.195375 4.028004 6.518923 1.100426 12.516634 11.105945 13.629137 12.356151 13.564340 8.781794 7.147864 4.314235 7.764180 4.328390 3.319332 5.001391 12.749040 10.175393 7.537609 6.597497 5.819010 0.000000 2.442157 4.963813 2.142393 8.198701 8.602786 10.234006 6.752170 2.851711 4.143993 2.730654 4.996102 5.046904 3.977888 6.343392 11.416993 3.074572 4.813005 1.104863 12.644802 11.544119 13.858930 12.870210 13.971651 8.928968 6.055017 4.417096 7.156354 3.326335 2.864398 4.097605 12.726531 10.715954 5.822060 4.875568 4.080170 1.812279 0.000000 3.789479 5.743025 2.130647 7.216508 7.304059 9.077168 5.818853 3.525906 4.637231 2.745804 4.603163 5.077724 3.454963 5.693171 10.161732 4.519217 5.798825 1.106257 11.433048 10.175155 12.577885 11.454964 12.596776 7.753238 6.094648 3.531713 6.612543 5.001667 4.086821 5.405874 11.611758 9.311855 6.886349 5.615272 5.325196 1.805929 1.812325 0.000000 10.076958 9.030395 8.858323 2.244411 3.218456 1.022491 3.713810 8.667319 8.106056 7.974998 5.827423 6.724384 6.582753 4.367219 2.098233 10.704282 10.200002 9.814338 2.566326 3.391292 3.972192 4.539602 4.784691 2.043967 6.534110 6.259856 4.109307 11.777277 10.461311 10.537759 2.327751 3.755117 10.848423 9.976510 10.786857 10.512712 10.428265 9.382569 0.000000 14.665377 13.677113 13.160335 6.780819 6.467298 4.596500 8.176192 13.261925 12.758805 12.449282 10.440766 11.379991 11.046366 8.998074 3.442442 15.231720 14.831886 14.064894 2.169153 3.932357 1.095569 3.436357 2.182130 5.901063 11.155990 10.530344 8.753072 16.312453 14.883423 15.069593 2.495613 5.024221 15.459264 14.553779 15.430616 14.630994 14.797317 13.547106 4.656155 0.000000 13.590013 13.483060 11.402553 6.538777 4.752140 4.655654 7.413249 12.298542 12.267245 11.137244 9.807763 11.090199 9.842077 8.639895 3.430457 13.998624 14.554261 12.176632 3.911303 2.165059 3.434107 1.095803 2.177421 5.117726 11.288959 8.983767 8.935998 15.025348 13.380535 14.060851 5.009075 2.504061 15.404491 14.302724 14.868173 12.460734 13.115901 11.643593 5.506846 4.345486 0.000000 15.202105 14.674112 13.286897 7.564536 6.415013 5.354078 8.746699 13.843165 13.587380 12.823742 11.150405 12.291025 11.456400 9.814735 3.932356 15.680140 15.796382 14.120937 3.442298 3.452871 2.182821 2.183262 1.095010 6.327824 12.279652 10.735245 9.842955 16.741905 15.170932 15.633568 4.347808 4.358352 16.546061 15.519314 16.252810 14.521958 14.983554 13.576974 5.860223 2.519316 2.514019 0.000000 C17H18N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:17,18,16,23,21,22,19,20,12,13,14,11,15,9,10,8,24,7,6,5,2,3,1,4/E:(1,2)(5,6)(7,8)(9,10)(14,15)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:42OOOOO1NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1;s2s8;s3s8;;s9s11;s10s11;s7s11;s6;s1;s2;s3;s15;s15;s19;s20;s21s22;s4s5s6;s12;s13;s14;s16;s16;s16;s19;s20;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6813117 0.0640687 0.0595110 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= 16290 NPrTT= 83994 LenC2= 11600 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.45D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 252 253 253 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.33228337561 -1142.12016513680 0.212118238810 -1142.55729202635 -0.437126889551 -1142.58028839270 -0.022996366353 -1142.68219501969 -0.101906626987 -1142.70529911555 -0.023104095860 -1142.70713390624 -0.001834790693 -1142.70736517466 -0.000231268421 -1142.70743925127 -0.000074076601 -1142.70743110228 0.000008148985 -1142.70742435208 0.000006750199 -1142.70743201923 -0.000007667152 -1142.70743214200 -0.000000122769 -1142.70743222065 -0.000000078651 -1142.70743222574 -0.000000005088 -1142.70743222617 -0.000000000428 -1142.70743222624 -0.000000000070 -1142.70743222628 -0.000000000042 -1142.70743223 18 1.137364890788e+03 -6.355559297976e+03 2.232605000239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272136. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 9.79D+02 1.87D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.70D+02 4.14D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.11D+00 1.28D-01. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.27D-04 2.16D-03. 98 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 9.26D-08 2.81D-05. 14 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.30D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.48D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.479 -3.224 225.047 1.684 -1.907 106.687 685.341 -11.654 471.974 0.922 -6.029 162.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3418.800S 2018-01-16T16:33:18.000+01:00 -18.82884 -18.79475 -18.78713 -18.78588 -18.75641 -14.06136 -14.05214 -10.05280 -9.97352 -9.97208 -9.97039 -9.96075 -9.95164 -9.94831 -9.94431 -9.94104 -9.93413 -9.91705 -9.91298 -9.91117 -9.91027 -9.90736 -9.90417 -9.90207 -1.02397 -0.97765 -0.95966 -0.95533 -0.94907 -0.88221 -0.82199 -0.78325 -0.77031 -0.70253 -0.69525 -0.68173 -0.67809 -0.65141 -0.62749 -0.62342 -0.59917 -0.57401 -0.56195 -0.55000 -0.52479 -0.51299 -0.50207 -0.48235 -0.47469 -0.45868 -0.45466 -0.44071 -0.43256 -0.42301 -0.41843 -0.41655 -0.41273 -0.40650 -0.40204 -0.39739 -0.39105 -0.38889 -0.38696 -0.37894 -0.37604 -0.36584 -0.36326 -0.35898 -0.34700 -0.34114 -0.32674 -0.32154 -0.31084 -0.30675 -0.30528 -0.29562 -0.27660 -0.26425 -0.25805 -0.24528 -0.23534 -0.23389 -0.22859 -0.22788 -0.21032 -0.20145 -0.19507 -0.09024 -0.04451 -0.04199 -0.03995 -0.00915 0.00040 0.00534 0.02051 0.04769 0.05363 0.05836 0.08330 0.08827 0.10047 0.10323 0.10808 0.11102 0.11274 0.12112 0.12797 0.13131 0.13662 0.14220 0.15173 0.15572 0.15590 0.16585 0.16979 0.17024 0.17255 0.17769 0.18189 0.18696 0.19395 0.19608 0.20177 0.21401 0.21763 0.22263 0.22619 0.23502 0.24367 0.24970 0.25473 0.25864 0.26299 0.26561 0.27093 0.27651 0.28056 0.28509 0.28989 0.29167 0.29523 0.30156 0.30868 0.31186 0.31586 0.32591 0.32829 0.33013 0.33934 0.34788 0.34985 0.35627 0.35654 0.36838 0.37965 0.38195 0.38400 0.39322 0.39395 0.39848 0.40512 0.41477 0.41665 0.42160 0.42750 0.43503 0.43678 0.44453 0.45898 0.46226 0.47103 0.47264 0.47855 0.48377 0.50040 0.51382 0.51988 0.53639 0.54875 0.55911 0.57095 0.58571 0.58952 0.60401 0.60597 0.61691 0.62331 0.62592 0.63866 0.64707 0.65446 0.66710 0.68031 0.69507 0.70500 0.73475 0.75090 0.78220 0.78734 0.79781 0.80561 0.81316 0.82425 0.83421 0.85203 0.86037 0.87238 0.88356 0.89275 0.90117 0.90988 0.92144 0.92691 0.93670 0.94947 0.95782 0.96235 0.96767 0.99501 1.00926 1.01833 1.02043 1.02636 1.06217 1.06541 1.08410 1.10041 1.10464 1.11602 1.12333 1.13184 1.13689 1.14603 1.16477 1.16716 1.17168 1.17903 1.19355 1.20131 1.23924 1.27889 1.29788 1.35574 1.40154 1.42616 1.44914 1.48818 1.66203 1.70291 1.71567 1.73875 1.76665 22.26373 22.27865 22.38033 22.50955 22.51761 22.52219 22.52781 22.54136 22.55522 22.57308 22.59935 22.62979 22.65678 22.67093 22.70896 22.76768 22.77883 31.47139 31.48943 41.48786 41.52755 41.53453 41.55121 41.56835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.308584 -0.289213 -0.303324 -0.327588 -0.217910 -0.467896 0.044105 0.047394 0.254201 0.300667 0.521154 -0.554628 -0.541090 -0.341581 0.482188 -0.523701 -0.523090 -0.525673 -0.435793 -0.353577 -0.195309 -0.208701 -0.256228 0.253783 0.254420 0.298391 0.249732 0.228785 0.260840 0.233339 0.221050 0.296728 0.230870 0.215375 0.263425 0.232925 0.247810 0.226631 0.326263 0.226786 0.227574 0.229449 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 O O O O O N N C C C C C C C C C C C C C C C C C -0.308584 -0.289213 -0.303324 -0.327588 -0.217910 -0.141633 0.044105 0.047394 0.254201 0.300667 0.521154 -0.300208 -0.242699 -0.091849 0.482188 0.199263 0.186580 0.181693 -0.214743 -0.056849 0.031478 0.018873 -0.026779 0.253783 0.00000 1.06083609e+00 -1.00987962e+00 -4.04745956e-01 4.39478588e+02 -3.22377765e+00 2.25046816e+02 1.68413634e+00 -1.90739504e+00 1.06687303e+02 -7.3516 -0.0008 0.0005 0.0009 4.4007 6.4168 17.3240 20.0036 30.6799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2696 18.4351 30.6797 46.5310 62.4213 68.7290 75.0471 81.0205 87.5881 103.5426 118.9042 143.2338 151.5090 156.7697 161.9071 170.0897 187.4308 202.2788 220.0031 245.6895 248.1199 276.9044 310.4260 327.4473 336.5164 354.7381 368.9215 397.4101 408.5126 441.6220 488.8735 508.4822 518.0722 583.9350 588.8035 613.2128 628.2987 634.4709 644.4847 655.3302 685.7734 696.5644 705.4574 764.6131 767.1948 772.0423 822.2070 841.5987 865.8390 879.7126 895.7075 910.8876 914.6129 914.6980 932.2087 940.6512 965.0419 972.1731 984.7423 996.9443 1020.9528 1028.2110 1037.4151 1089.8141 1108.4798 1110.8695 1111.0857 1122.8606 1125.6920 1148.8854 1155.8665 1158.6862 1173.2102 1191.0828 1191.7979 1212.0435 1258.4874 1287.3658 1325.3854 1336.3275 1363.6000 1385.4763 1397.3495 1415.4976 1432.2202 1433.4096 1434.9627 1455.8819 1458.1965 1460.6649 1466.2516 1475.8435 1482.9832 1485.6694 1486.0965 1511.4235 1544.7121 1576.7442 1601.6347 1605.1856 1618.0016 1717.0427 2973.8957 2977.0776 2981.8668 3067.9286 3071.4207 3084.3545 3085.5026 3112.9917 3123.7843 3125.6397 3130.0360 3133.2572 3145.1726 3152.8489 3165.9070 3175.3004 3189.6363 3538.1703 5.2378 4.8445 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