Gaussian 09 GINC-KIMIK2105 CBGUSER 000145907 EM64L-G09RevD.01 21-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 303.1839031999998 0 1 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30175.inp" -scrdir="/scratch/" chk=000145907.chk nprocshared=8 mem=21GB #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 000145907 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 19 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 23 23 23 17 19 22 40 22 9 10 13 11 12 32 8 14 20 23 36 11 24 25 12 26 27 28 29 30 31 15 17 15 16 33 18 19 18 34 21 21 35 22 37 38 39 1.3407 1.2246 1.3499 0.981 1.2182 1.467 1.4692 1.3996 1.462 1.4622 1.0196 1.3938 1.4206 1.3785 1.4535 1.0193 1.5284 1.0971 1.0975 1.5282 1.098 1.095 1.0955 1.0974 1.0973 1.0954 1.3977 1.3924 1.405 1.4129 1.0864 1.3998 1.4885 1.3929 1.0862 1.4853 1.3368 1.0867 1.4638 1.095 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 22 9 9 10 11 11 12 8 8 14 7 7 23 5 5 5 11 11 24 5 5 5 12 12 26 6 6 6 9 9 28 6 6 6 10 10 30 5 5 15 7 7 15 13 13 14 14 14 18 1 1 13 16 16 17 2 2 16 7 7 21 19 19 20 3 3 4 8 8 8 37 37 38 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 40 10 13 13 12 32 32 14 20 20 23 36 36 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 15 17 17 15 16 16 14 33 33 18 19 19 13 18 18 17 34 34 16 21 21 21 35 35 20 22 22 4 21 21 37 38 39 38 39 39 112.0683 115.6965 119.7186 118.0575 110.1068 109.2608 109.2516 119.9075 119.7526 120.3399 107.5833 110.2123 110.071 110.5168 110.7558 109.9053 108.0831 109.3991 108.122 110.4959 108.9308 112.3179 109.9591 108.2107 106.8512 111.4513 109.0902 109.8623 109.1909 110.1447 106.9882 111.3964 109.9406 109.0144 110.1601 109.1806 107.0382 119.738 119.9535 120.3085 122.8952 119.1673 117.9374 120.8643 119.8042 119.3173 121.1077 119.6991 119.1933 120.5032 119.4732 120.0236 119.7586 121.3773 118.8641 121.3661 121.4207 117.2131 125.1708 113.6091 121.2194 118.4098 123.3716 118.2186 125.8009 109.638 124.5611 109.0022 112.4406 112.2142 106.8939 107.2786 108.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 40 40 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 32 32 32 11 11 11 32 32 32 14 14 20 20 8 8 20 20 8 8 14 14 7 7 7 36 36 36 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 15 15 7 7 16 16 7 7 15 15 14 14 19 19 14 14 18 18 1 1 13 13 2 2 16 16 7 7 35 35 19 19 20 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 14 14 14 14 20 20 20 20 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 4 21 11 24 25 11 24 25 12 26 27 12 26 27 15 17 15 17 9 28 29 9 28 29 10 30 31 10 30 31 23 36 23 36 15 16 15 16 21 35 21 35 37 38 39 37 38 39 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 14 33 14 33 1 18 1 18 13 33 13 33 18 19 18 19 17 34 17 34 2 21 2 21 16 34 16 34 20 22 20 22 19 22 19 22 3 4 3 4 -0.0126 179.9792 -49.1717 -168.9234 71.6707 159.6995 39.9478 -79.458 49.2246 -71.6701 170.1613 -159.1464 79.9589 -38.2097 30.461 -149.5377 -119.9988 60.0025 -59.5268 179.8277 62.8425 -179.5171 59.8374 -57.1478 59.5606 -62.8454 -179.8915 179.5565 57.1505 -59.8956 -91.6589 148.3212 88.2959 -31.724 -0.0571 179.9651 179.9884 0.0106 -179.9829 0.3072 -0.0284 -179.7382 178.9405 60.5971 -62.3769 -60.95 -179.2934 57.7326 53.3411 173.9275 -68.8656 174.6894 -64.7242 52.4827 -67.8023 52.7841 169.9911 -53.3967 68.8828 -173.8468 66.8838 -170.8367 -53.5664 -176.7473 -54.4678 62.8025 -179.9984 1.3817 0.0003 -178.6196 -0.0644 -179.9972 179.9368 0.0041 -179.9837 -1.3572 -0.0057 178.6209 179.9857 0.0072 0.0068 -179.9717 -0.0026 -179.9769 179.976 0.0017 -179.9236 -0.0097 0.0975 -179.9886 -179.9364 0.0386 -0.0029 179.972 179.9082 -0.0785 -0.0056 -179.9923 0.0251 -179.9875 179.7143 -0.2983 -30.005 149.9869 150.0082 -29.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12536 LenP2D= 39691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.26D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00562 0.00733 0.00951 0.01049 0.01061 0.01147 0.01361 0.01548 0.01626 0.01643 0.01735 0.01779 0.01857 0.02028 0.02099 0.02108 0.02115 0.02139 0.02171 0.02195 0.02378 0.02465 0.02658 0.02822 0.02915 0.04274 0.04410 0.04801 0.04941 0.05541 0.05642 0.05817 0.06254 0.06356 0.07153 0.07357 0.07828 0.08616 0.08779 0.08989 0.09030 0.09144 0.09551 0.11920 0.12389 0.12649 0.14787 0.15826 0.15901 0.16018 0.16067 0.16070 0.16151 0.16203 0.16574 0.21938 0.22324 0.22664 0.23057 0.23253 0.23512 0.24085 0.24591 0.24981 0.24991 0.25011 0.25031 0.25279 0.25406 0.28166 0.28471 0.29623 0.31890 0.32852 0.33364 0.33900 0.33925 0.33971 0.33992 0.34012 0.34063 0.34133 0.34192 0.34204 0.34222 0.34258 0.34501 0.35193 0.35229 0.35256 0.36156 0.36353 0.37490 0.39136 0.39584 0.41388 0.41874 0.42546 0.43940 0.44146 0.44516 0.44841 0.45812 0.46432 0.47581 0.49498 0.51254 0.51950 0.55357 0.56099 0.56566 0.90307 0.95189 RFO step: Lambda=-2.45140823D-07. 1 2 3 0.00132647 0.00000102 0.00000000 0.00000079 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D99 D100 D101 D102 D103 D104 D105 D106 2.67934 2.40634 2.62628 1.88484 2.39347 2.79826 2.81892 2.65013 2.78935 2.79511 1.94115 2.70731 2.68643 2.59327 2.80497 1.94494 2.91484 2.08558 2.10388 2.90630 2.10162 2.07488 2.08859 2.11334 2.11101 2.08767 2.68780 2.71875 2.66842 2.69530 2.06160 2.68225 2.82300 2.61968 2.06863 2.80240 2.63368 2.07062 2.80342 2.08515 2.08333 2.09966 1.87807 1.97314 2.07976 2.10530 1.94258 1.97157 1.97407 2.06855 2.10440 2.11012 1.98401 1.91102 1.98918 1.92347 1.90341 1.93762 1.89758 1.90378 1.89736 1.93085 1.90205 1.91488 1.89556 1.91969 1.90036 1.91298 1.90927 1.96788 1.89870 1.88424 1.88946 1.90137 1.96925 1.90710 1.89258 1.90090 1.89162 2.13286 2.13512 2.01425 2.10493 2.04997 2.12807 2.11669 2.11631 2.04926 2.04479 2.15859 2.07980 2.07260 2.05057 2.15939 2.10253 2.06442 2.11586 2.10698 2.19057 1.98563 2.16852 2.04041 2.07423 2.09339 2.20400 1.98579 2.11142 2.00557 2.16619 1.88064 1.90617 1.98970 1.89049 1.90012 1.89452 -0.00140 3.13998 -0.93784 -3.01962 1.17343 2.71644 0.63466 -1.45548 0.94693 -1.13598 3.06800 -2.71569 1.48458 -0.59462 0.19931 -2.89311 -2.39015 0.80062 -1.06241 3.14037 1.03696 2.97783 0.89742 -1.20599 1.06074 -1.04204 3.13561 -2.98084 1.19957 -0.90597 -1.85506 2.18116 1.27008 -0.97688 -0.03698 3.12631 3.12111 0.00122 -3.13816 0.01141 -0.01340 3.13616 -3.13395 1.09926 -1.02301 -0.92749 -2.97746 1.18346 0.97614 3.06304 -1.17345 3.06146 -1.13483 0.91188 -1.15525 0.93165 2.97835 -0.97932 1.17001 -3.05806 1.10750 -3.02635 -0.97123 -3.09755 -0.94822 1.10690 -3.09961 0.08924 -0.00401 -3.09835 0.02258 3.12536 -3.07296 0.02983 3.13951 -0.04759 -0.02477 3.07131 -3.13529 0.00259 0.02831 -3.11700 -0.00317 3.10941 -3.14122 -0.02864 -3.13910 0.00443 -0.00130 -3.14095 3.07661 -0.03511 -0.02663 -3.13835 3.12814 -0.00870 -0.01550 3.13084 0.02100 -3.12477 -3.12870 0.00871 -0.01102 3.13035 3.13507 -0.00674 0.00003 -0.00005 -0.00003 -0.00002 -0.00016 0.00004 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00001 0.00005 0.00007 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00005 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00006 -0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00004 0.00008 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 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-0.00024 -0.00021 0.00026 0.00037 0.00026 0.00037 -0.00064 -0.00062 -0.00060 -0.00165 -0.00163 -0.00161 0.00002 -0.00004 -0.00010 -0.00012 -0.00018 -0.00024 -0.00016 -0.00022 -0.00028 -0.00024 -0.00015 -0.00023 -0.00022 -0.00013 -0.00021 -0.00010 -0.00001 -0.00009 0.00012 -0.00002 0.00006 -0.00007 0.00004 -0.00011 0.00009 -0.00006 0.00002 0.00015 0.00000 0.00013 -0.00009 0.00011 -0.00007 0.00014 0.00007 0.00003 -0.00013 -0.00017 -0.00013 -0.00005 0.00008 0.00016 -0.00015 -0.00011 0.00000 0.00003 0.00016 0.00004 0.00007 -0.00005 -0.00018 -0.00008 -0.00030 -0.00019 0.00127 0.00134 0.00116 0.00122 0.00006 0.00001 0.00002 -0.00004 -0.00015 0.00019 0.00035 0.00006 0.00017 0.00014 0.00005 0.00038 -0.00004 -0.00003 0.00030 0.00015 -0.00014 0.00001 -0.00002 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00011 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00005 -0.00007 0.00004 -0.00004 -0.00001 0.00012 -0.00028 -0.00018 -0.00029 -0.00042 -0.00030 -0.00024 -0.00011 0.00009 0.00001 -0.00047 -0.00043 -0.00062 0.00010 -0.00007 -0.00011 -0.00014 0.00020 0.00002 0.00000 -0.00015 -0.00013 0.00013 0.00003 0.00012 0.00013 -0.00006 -0.00010 -0.00001 0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00006 -0.00001 -0.00005 0.00014 -0.00011 -0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00024 -0.00021 0.00001 -0.00006 0.00005 -0.00001 -0.00010 0.00011 -0.00008 0.00007 0.00001 0.00019 -0.00030 0.00011 0.00006 -0.00006 0.00000 -0.00013 -0.00022 0.00034 0.00010 -0.00027 0.00017 0.00008 -0.00009 -0.00004 -0.00003 0.00000 0.00007 0.00043 0.00038 0.00011 0.00027 0.00036 0.00160 0.00176 0.00184 -0.00001 -0.00009 -0.00007 -0.00149 -0.00156 -0.00154 -0.00075 -0.00068 0.00085 0.00092 -0.00015 -0.00018 -0.00005 0.00078 0.00075 0.00089 0.00027 0.00018 0.00030 -0.00070 -0.00079 -0.00067 0.00144 0.00302 0.00136 0.00294 -0.00038 -0.00039 -0.00030 -0.00031 0.00030 0.00037 0.00021 0.00029 -0.00075 -0.00071 -0.00071 -0.00231 -0.00227 -0.00227 0.00022 0.00022 0.00022 0.00010 0.00010 0.00011 0.00016 0.00016 0.00017 -0.00043 -0.00042 -0.00045 -0.00053 -0.00051 -0.00055 -0.00028 -0.00027 -0.00031 -0.00004 -0.00011 -0.00011 -0.00018 0.00016 0.00007 0.00022 0.00013 0.00004 0.00012 0.00005 0.00013 0.00001 0.00014 0.00000 0.00013 0.00001 -0.00001 -0.00010 -0.00013 -0.00017 0.00013 -0.00004 0.00025 -0.00018 -0.00015 -0.00009 -0.00006 0.00008 -0.00009 -0.00023 -0.00040 0.00008 0.00022 0.00000 0.00015 0.00178 0.00172 0.00162 0.00156 2.67941 2.40634 2.62629 1.88481 2.39332 2.79845 2.81927 2.65018 2.78951 2.79524 1.94120 2.70769 2.68638 2.59324 2.80527 1.94509 2.91470 2.08560 2.10386 2.90619 2.10160 2.07488 2.08859 2.11334 2.11102 2.08767 2.68775 2.71869 2.66853 2.69527 2.06159 2.68225 2.82297 2.61970 2.06861 2.80240 2.63367 2.07067 2.80335 2.08519 2.08328 2.09965 1.87819 1.97286 2.07958 2.10501 1.94216 1.97127 1.97383 2.06844 2.10449 2.11013 1.98354 1.91059 1.98856 1.92357 1.90334 1.93751 1.89744 1.90399 1.89738 1.93085 1.90191 1.91475 1.89569 1.91971 1.90048 1.91311 1.90921 1.96778 1.89870 1.88431 1.88944 1.90145 1.96919 1.90708 1.89264 1.90090 1.89156 2.13300 2.13501 2.01422 2.10490 2.04997 2.12810 2.11666 2.11656 2.04905 2.04480 2.15853 2.07985 2.07259 2.05047 2.15950 2.10245 2.06449 2.11587 2.10717 2.19027 1.98574 2.16858 2.04035 2.07423 2.09326 2.20379 1.98613 2.11152 2.00530 2.16636 1.88072 1.90609 1.98966 1.89046 1.90012 1.89459 -0.00096 3.14036 -0.93773 -3.01935 1.17379 2.71804 0.63641 -1.45363 0.94692 -1.13607 3.06793 -2.71718 1.48302 -0.59616 0.19857 -2.89378 -2.38930 0.80154 -1.06257 3.14018 1.03691 2.97861 0.89817 -1.20510 1.06101 -1.04186 3.13591 -2.98154 1.19878 -0.90664 -1.85363 2.18418 1.27144 -0.97394 -0.03737 3.12592 3.12081 0.00091 -3.13786 0.01178 -0.01319 3.13645 -3.13470 1.09855 -1.02372 -0.92980 -2.97973 1.18119 0.97636 3.06326 -1.17322 3.06156 -1.13472 0.91198 -1.15508 0.93181 2.97852 -0.97975 1.16959 -3.05851 1.10698 -3.02686 -0.97178 -3.09783 -0.94849 1.10659 -3.09965 0.08913 -0.00412 -3.09853 0.02274 3.12543 -3.07273 0.02996 3.13955 -0.04747 -0.02473 3.07144 -3.13527 0.00272 0.02832 -3.11687 -0.00316 3.10940 -3.14133 -0.02877 -3.13927 0.00456 -0.00134 -3.14069 3.07644 -0.03526 -0.02672 -3.13841 3.12822 -0.00879 -0.01573 3.13044 0.02108 -3.12455 -3.12870 0.00885 -0.00924 3.13207 3.13669 -0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.008493 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.400459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 23 23 23 17 19 22 40 22 9 10 13 11 12 32 8 14 20 23 36 11 24 25 12 26 27 28 29 30 31 15 17 15 16 33 18 19 18 34 21 21 35 22 37 38 39 1.4178 1.2734 1.3898 0.9974 1.2666 1.4808 1.4917 1.4024 1.4761 1.4791 1.0272 1.4326 1.4216 1.3723 1.4843 1.0292 1.5425 1.1036 1.1133 1.5379 1.1121 1.098 1.1052 1.1183 1.1171 1.1047 1.4223 1.4387 1.4121 1.4263 1.0909 1.4194 1.4939 1.3863 1.0947 1.483 1.3937 1.0957 1.4835 1.1034 1.1024 1.1111 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 22 9 9 10 11 11 12 8 8 14 7 7 23 5 5 5 11 11 24 5 5 5 12 12 26 6 6 6 9 9 28 6 6 6 10 10 30 5 5 15 7 7 15 13 13 14 14 14 18 1 1 13 16 16 17 2 2 16 7 7 21 19 19 20 3 3 4 8 8 8 37 37 38 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 40 10 13 13 12 32 32 14 20 20 23 36 36 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 15 17 17 15 16 16 14 33 33 18 19 19 13 18 18 17 34 34 16 21 21 21 35 35 20 22 22 4 21 21 37 38 39 38 39 39 107.6055 113.0525 119.1612 120.6246 111.3015 112.9628 113.1059 118.5192 120.5731 120.9008 113.6753 109.4933 113.9719 110.207 109.0573 111.0172 108.7235 109.0788 108.7108 110.6294 108.9796 109.7144 108.6075 109.9899 108.8827 109.6056 109.3932 112.7511 108.7877 107.9591 108.258 108.9402 112.8298 109.2686 108.4369 108.9137 108.3817 122.204 122.3334 115.4078 120.6037 117.4544 121.9297 121.2775 121.2559 117.414 117.1577 123.6782 119.1638 118.7514 117.4889 123.7242 120.4663 118.2827 121.2296 120.7209 125.5105 113.7685 124.2469 116.907 118.8446 119.9423 126.28 113.7772 120.9754 114.911 124.1136 107.7529 109.2158 114.0015 108.3169 108.8688 108.5479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D99 D100 D101 D102 D103 D104 D105 40 40 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 32 32 32 11 11 11 32 32 32 14 14 20 20 8 8 20 20 8 8 14 14 7 7 7 36 36 36 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 15 15 7 7 16 16 7 7 15 15 14 14 19 19 14 14 18 18 1 1 13 13 2 2 16 16 7 7 35 35 19 19 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 22 22 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 14 14 14 14 20 20 20 20 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 4 21 11 24 25 11 24 25 12 26 27 12 26 27 15 17 15 17 9 28 29 9 28 29 10 30 31 10 30 31 23 36 23 36 15 16 15 16 21 35 21 35 37 38 39 37 38 39 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 14 33 14 33 1 18 1 18 13 33 13 33 18 19 18 19 17 34 17 34 2 21 2 21 16 34 16 34 20 22 20 22 19 22 19 22 3 4 3 -0.0801 179.9077 -53.7342 -173.0115 67.2328 155.6404 36.3632 -83.3926 54.2552 -65.0868 175.7834 -155.5976 85.0603 -34.0694 11.4197 -165.7629 -136.9453 45.872 -60.8719 179.9297 59.4132 170.6169 51.4185 -69.098 60.7758 -59.7046 179.6571 -170.7896 68.73 -51.9083 -106.2873 124.9712 72.7705 -55.971 -2.1189 179.1242 178.8265 0.0697 -179.8031 0.6536 -0.7679 179.6887 -179.5623 62.9831 -58.614 -53.1413 -170.5959 67.807 55.9286 175.4991 -67.2335 175.4087 -65.0207 52.2466 -66.1908 53.3797 170.6471 -56.111 67.0366 -175.2139 63.4553 -173.3971 -55.6476 -177.4766 -54.329 63.4205 -177.5945 5.1131 -0.2298 -177.5222 1.2935 179.0699 -176.0674 1.709 179.8805 -2.7268 -1.4193 175.9734 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.1839031999998 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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 H 1S|2S|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 1.13092 0.86136 1.02343 0.90977 1.30544 1.25237 1.38843 0.41219 0.38747 0.48975 1.13244 0.85923 0.97080 0.84514 1.31547 1.09703 0.99344 0.40906 0.22689 0.34738 1.13233 0.85935 0.95763 0.87255 1.09582 1.12998 1.24372 0.27963 0.31681 0.48053 1.13245 0.85924 0.97092 0.83979 1.21520 1.14480 1.04952 0.33396 0.33004 0.36457 1.15907 0.83114 0.80461 0.74579 0.95181 1.02542 1.12398 0.09876 0.15077 0.30478 1.15937 0.83097 0.83934 0.75274 0.93536 1.00221 1.11243 0.13047 0.18158 0.32341 1.15909 0.83109 0.82119 0.70802 0.99120 0.92476 1.18060 0.09996 0.06422 0.39966 1.15940 0.83087 0.85093 0.76812 1.21167 0.81418 1.00378 0.38641 0.06278 0.17198 1.17427 0.81420 0.73485 0.60948 0.89729 0.81881 0.94118 0.08338 0.11533 0.17696 1.17427 0.81417 0.73345 0.62277 0.86101 0.93575 0.86112 0.06391 0.16997 0.13351 1.17427 0.81417 0.73083 0.63256 0.86121 0.93386 0.86385 0.10811 0.18666 0.14311 1.17427 0.81421 0.73304 0.61478 0.88989 0.82438 0.94500 0.13424 0.09587 0.21385 1.17429 0.81391 0.76125 0.31962 0.86124 0.93662 0.82100 -0.13306 -0.07298 0.19615 1.17430 0.81376 0.75833 0.33040 0.90336 0.87352 0.82423 -0.09296 -0.10917 0.17675 1.17422 0.81395 0.74147 0.55349 0.90632 0.95011 0.81475 0.06456 0.18850 0.26035 1.17424 0.81375 0.74618 0.47028 0.92112 0.90269 0.82500 -0.08813 -0.16973 0.22840 1.17432 0.81381 0.77423 0.26167 0.87396 0.81938 0.86520 0.04792 -0.00385 0.18586 1.17428 0.81398 0.74666 0.59557 0.91169 0.96506 0.77503 0.14279 0.22776 0.22496 1.17444 0.81366 0.77983 0.32623 0.92107 0.87651 0.74166 0.03833 0.09811 0.17367 1.17432 0.81384 0.76132 0.47096 0.84034 0.99224 0.79137 0.14431 0.16744 0.21380 1.17418 0.81386 0.74484 0.43388 0.90139 0.92193 0.85278 -0.05251 -0.13800 0.22790 1.17447 0.81384 0.80322 0.19246 0.93631 0.81119 0.76024 0.16912 0.09286 0.16187 1.17421 0.81434 0.73478 0.68957 0.96161 0.92576 0.82475 0.22889 0.19704 0.10055 0.51662 0.26008 0.51875 0.27154 0.51737 0.25973 0.51587 0.24602 0.51950 0.25958 0.51976 0.28176 0.51937 0.27643 0.51938 0.26070 0.51384 0.21653 0.51426 0.19844 0.50693 0.18965 0.51591 0.21543 0.50707 0.19739 0.51453 0.25060 0.51408 0.22631 0.51742 0.24897 0.48074 0.14164 -4.3863 -5.3945 -0.4640 6.9681 -127.2211 -128.0519 -133.6063 -6.3928 -11.9907 -4.3936 2.4054 1.5746 -3.9799 -6.3928 -11.9907 -4.3936 -101.9955 -45.6918 -0.9954 19.6017 61.2373 -10.7716 17.2577 7.9245 -4.0114 26.3696 -8443.1636 -1960.8254 -339.3205 365.8286 -449.5014 -119.6037 15.5755 -0.6432 25.3734 -1937.1895 -1640.2863 -397.9976 -77.7275 -40.6651 -20.5271 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 0 303.1839031999998 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059445 0.000000 7.742982 2.793869 0.000000 8.611013 4.367482 2.312472 0.000000 2.871475 6.516048 8.719129 8.840172 0.000000 5.045918 9.354237 11.575402 11.580704 2.863227 0.000000 5.611031 4.182625 4.857880 4.132670 4.934169 7.533724 0.000000 6.443555 5.615175 6.088176 4.945297 5.115274 7.365032 1.432646 0.000000 4.327056 7.546461 9.481837 9.263704 1.480774 2.466954 5.164499 4.931051 0.000000 2.896623 7.232032 9.605791 9.914345 1.491708 2.455552 6.140830 6.384677 2.479469 0.000000 5.027952 8.837852 10.887645 10.724928 2.479872 1.476059 6.644255 6.363951 1.542466 2.894248 0.000000 3.886788 8.571491 10.990019 11.279499 2.491393 1.479107 7.415216 7.528496 2.909757 1.537946 2.439825 0.000000 2.458154 5.146194 7.318033 7.512748 1.402386 4.264050 3.769737 4.247027 2.486588 2.514598 3.754745 3.773967 0.000000 4.190216 3.717748 5.211264 5.079237 3.761996 6.523071 1.421596 2.453204 4.298685 4.910218 5.757538 6.218810 2.470306 0.000000 3.720267 4.889183 6.610691 6.439991 2.473000 5.140939 2.461458 2.825200 2.893985 3.725849 4.374044 4.955085 1.422325 1.412067 0.000000 3.710733 2.407634 4.421834 4.920054 4.306993 7.168965 2.434108 3.742703 5.198358 5.231906 6.559547 6.583312 2.905010 1.426293 2.481651 0.000000 1.417847 4.225657 6.720328 7.351543 2.488927 5.202174 4.195654 5.054245 3.816920 3.089945 4.886795 4.351008 1.438699 2.774286 2.418434 2.435518 0.000000 2.397191 2.839756 5.390497 6.232461 3.770648 6.558936 3.717945 4.881496 4.966313 4.432945 6.151873 5.734570 2.491226 2.428389 2.821924 1.419388 1.386273 0.000000 4.906932 1.273378 2.947153 3.803822 5.800107 8.662269 2.910161 4.342661 6.665657 6.681447 8.036243 8.045902 4.398314 2.574687 3.869019 1.493869 3.790870 2.512541 0.000000 6.401420 3.681351 3.653982 2.765077 6.164423 8.846707 1.372299 2.436321 6.506225 7.311968 7.977530 8.634620 4.900703 2.430612 3.717610 2.785324 5.025825 4.204057 2.490927 0.000000 6.179872 2.452428 2.422617 2.431578 6.572788 9.386538 2.445031 3.743758 7.182123 7.594674 8.624536 8.962485 5.201328 2.887514 4.298942 2.493308 4.928391 3.806436 1.482964 1.393685 0.000000 7.535737 3.104554 1.389765 1.266570 8.056107 10.868036 3.721500 4.832015 8.645567 9.060031 10.090272 10.438448 6.682332 4.358558 5.766636 3.917635 6.344675 5.140073 2.646427 2.410464 1.483507 0.000000 7.224652 6.347132 6.599304 5.263075 5.817175 7.891896 2.442030 1.484326 5.437435 7.217585 6.693743 8.182849 5.062976 3.419180 3.719195 4.616228 5.887535 5.732705 5.110470 3.118858 4.402623 5.316359 0.000000 4.691119 7.305101 9.052129 8.686544 2.116112 3.412501 4.610126 4.271188 1.103644 3.419994 2.165672 3.876638 2.627431 3.913478 2.614597 4.943663 3.970746 4.931916 6.342698 5.946525 6.715678 8.144140 4.547082 0.000000 4.964810 7.889031 9.678535 9.314935 2.148187 2.761747 5.204065 4.805337 1.113325 2.816414 2.177461 3.372797 2.976230 4.495953 3.120012 5.514413 4.354161 5.420457 6.943481 6.561481 7.339092 8.774482 5.470087 1.801622 0.000000 3.681072 7.572444 9.814735 10.010565 2.130993 2.716775 6.235035 6.375120 2.770547 1.112130 3.313725 2.166478 2.989543 5.120056 3.945141 5.549001 3.680905 4.900801 6.963237 7.415286 7.774211 9.215938 7.346285 3.784621 2.648140 0.000000 2.110646 6.729477 9.255939 9.815430 2.129732 3.410945 6.311261 6.783838 3.420075 1.097980 3.875729 2.173791 2.663914 4.975154 4.012910 4.989883 2.681253 3.964212 6.356513 7.352517 7.431810 8.860923 7.674719 4.228973 3.814553 1.797989 0.000000 6.094208 9.643801 11.531740 11.170475 3.425294 2.117474 7.060712 6.561705 2.167681 3.886859 1.105234 3.394907 4.605566 6.353062 4.977242 7.305614 5.843016 7.048122 8.756776 8.418359 9.201511 10.639920 6.764904 2.517594 2.450839 4.115971 4.917227 0.000000 4.893120 8.764852 10.872164 10.808642 2.769975 2.169373 6.837844 6.663686 2.166478 3.316974 1.118332 2.738357 3.912056 5.901929 4.610614 6.587089 4.867356 6.105058 8.030995 8.116444 8.681738 10.133776 6.833432 2.426365 3.084746 4.011711 4.105167 1.801857 0.000000 3.644947 8.486765 10.984294 11.390770 2.785422 2.172060 7.629675 7.840132 3.333730 2.167922 2.742102 1.117101 3.936147 6.379266 5.196099 6.616544 4.304775 5.666709 8.045673 8.799086 9.038746 10.502257 8.369175 4.096642 4.062971 3.081904 2.459654 3.753036 2.565585 0.000000 4.420237 9.217084 11.696582 12.075908 3.437039 2.118177 8.279855 8.425383 3.899646 2.164996 3.392772 1.104747 4.630222 7.062628 5.840898 7.340464 5.056066 6.409119 8.770200 9.470988 9.741866 11.203607 9.167494 4.919791 4.176590 2.454906 2.520143 4.220452 3.750191 1.801867 0.000000 5.873039 10.323048 12.569654 12.572048 3.854149 1.027211 8.512783 8.294113 3.383895 3.375380 2.101660 2.106040 5.256165 7.518715 6.134540 8.159047 6.144648 7.513516 9.651571 9.833012 10.383603 11.865222 8.741692 4.229442 3.657625 3.619952 4.234874 2.405458 2.568080 2.570830 2.410919 0.000000 4.639396 5.828034 7.277082 6.781714 2.749127 4.988968 2.650903 2.416333 2.586827 4.033530 4.091717 5.116593 2.196223 2.145376 1.090950 3.444398 3.430700 3.910708 4.717900 4.018862 4.880707 6.286243 3.248614 2.161903 2.575586 4.098293 4.566292 4.473346 4.475347 5.476230 6.024577 5.947456 0.000000 2.628314 2.488096 5.256386 6.485914 4.654462 7.333346 4.593798 5.851723 5.939303 5.121695 7.027521 6.359917 3.482079 3.418854 3.916485 2.164574 2.166476 1.094670 2.687890 4.840334 4.147429 5.293504 6.668047 5.947052 6.428527 5.628019 4.462267 7.975741 6.908710 6.196241 6.938241 8.250669 5.005222 0.000000 7.471211 4.588264 3.932996 2.361161 7.041501 9.620466 2.108261 2.609515 7.223475 8.224900 8.687901 9.521540 5.846290 3.402527 4.569058 3.880473 6.082817 5.298657 3.482502 1.095725 2.148586 2.551644 3.030508 6.595057 7.199249 8.270799 8.338438 9.022325 8.858383 9.721391 10.373112 10.591713 4.669638 5.926318 0.000000 7.145355 6.045022 6.227941 4.869464 5.794921 7.945310 2.023817 1.029216 5.579717 6.952781 7.029380 8.145047 4.957107 3.149132 3.557994 4.345971 5.752260 5.529296 4.787334 2.678706 4.015005 4.924681 2.122233 5.022679 5.271909 6.794130 7.361739 7.168021 7.441849 8.557709 8.977463 8.876639 3.093348 6.466263 2.573640 0.000000 7.966137 7.405348 7.602324 6.109374 6.226964 7.984568 3.365185 2.102268 5.600000 7.597693 6.757986 8.462337 5.671318 4.298963 4.354876 5.588857 6.660426 6.648603 6.154223 4.084349 5.421816 6.281989 1.103415 4.708952 5.501578 7.641606 8.180005 6.651194 6.983716 8.723356 9.437329 8.775404 3.645224 7.629791 3.858941 2.411624 0.000000 6.683054 6.265514 6.843491 5.792421 5.298470 7.345614 2.726282 2.120324 4.924869 6.762493 6.072440 7.615222 4.613190 3.303292 3.425744 4.440809 5.430560 5.386747 5.090337 3.538768 4.637213 5.671394 1.102449 3.938969 5.165533 7.042422 7.215144 6.189165 6.064000 7.682991 8.649267 8.161078 3.049919 6.317861 3.699504 3.005264 1.788160 0.000000 7.871114 6.279867 6.101835 4.563873 6.750079 8.938698 2.769933 2.186190 6.478327 8.152184 7.735465 9.159981 5.872821 3.937701 4.534133 4.918744 6.518286 6.152744 5.095787 2.935950 4.153324 4.797494 1.111093 5.577835 6.549234 8.310339 8.524576 7.834138 7.808898 9.292393 10.147201 9.795310 4.226151 6.983074 2.562942 2.595557 1.801397 1.797000 0.000000 8.738286 3.759428 0.997417 2.347210 9.686041 12.537078 5.635834 6.772205 10.408102 10.586597 11.824569 11.975314 8.287142 6.119697 7.528047 5.400399 7.715761 6.387909 3.936225 4.348402 3.261559 1.940313 7.201828 9.947272 10.579376 10.773996 10.246484 12.439354 11.812072 11.975002 12.684380 13.532881 8.141076 6.236733 4.414579 6.830528 8.163536 7.514437 6.591943 0.000000 0.5451664 0.1275339 0.1054429 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= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12427 LenP2D= 39232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.42144502868 -1123.81412785606 0.607317172618 -1124.47230387041 -0.658176014344 -1124.81199000289 -0.339686132482 -1124.81387350295 -0.001883500066 -1124.85895206366 -0.045078560708 -1124.86107867289 -0.002126609226 -1124.86143440073 -0.000355727842 -1124.86147249368 -0.000038092945 -1124.86147799163 -0.000005497953 -1124.86152693446 -0.000048942833 -1124.86152285160 0.000004082857 -1124.86152766359 -0.000004811991 -1124.86152769943 -0.000000035838 -1124.86152775957 -0.000000060135 -1124.86152777002 -0.000000010452 -1124.86152777023 -0.000000000210 -1124.86152777029 -0.000000000063 -1124.86152777029 0.000000000006 -1124.86152777 19 1.121273084152e+03 -6.525007177612e+03 2.331921807272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72570169e+00 -2.12234343e+00 -1.82567964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 8 8 8 7 7 7 7 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 -0.032952560 0.035988498 0.008274967 0.015395233 0.067764201 0.015465156 0.009613388 0.025218429 -0.013434673 0.044293660 -0.042866603 0.013076255 -0.003490622 0.008693706 0.013399017 0.000023859 -0.007526206 -0.009511903 0.007186358 0.038245244 -0.007044960 -0.016054504 -0.008660710 0.000134664 -0.002728763 0.002139208 -0.004241331 -0.008746644 0.000366325 0.002067426 -0.001538487 -0.006680837 0.001909307 -0.002609813 0.005312262 -0.007458126 -0.024190099 -0.021129676 -0.004446037 -0.007051858 -0.005352663 -0.000276907 0.011677476 -0.015066703 0.000507486 0.026282073 -0.006609892 -0.000849435 0.050279509 -0.011990348 -0.006692301 -0.014331646 0.005593977 -0.000333539 -0.008206812 -0.039685964 -0.009694230 -0.016444001 -0.043578819 -0.003366267 -0.011224722 0.031515869 0.004283959 -0.042364000 0.019928788 -0.004204530 -0.005629624 -0.024454299 0.013331827 0.005435132 0.001059212 0.002803270 -0.001781695 -0.010150320 -0.006902563 -0.002047988 -0.005256700 -0.009510086 0.004841449 0.003412901 0.003289847 -0.000806714 -0.007124922 0.000491093 0.005060875 0.006351761 0.013082023 0.004378028 0.011061512 0.009268285 -0.002675949 0.002245783 -0.006110450 -0.010397596 -0.003556388 -0.002574519 -0.001058613 -0.003546679 -0.002356913 0.007128785 0.003320342 0.001170981 0.006745672 -0.004609241 0.000231810 0.002307527 -0.000969251 -0.011871821 -0.002858430 -0.006378632 -0.001163423 -0.002460889 0.004826942 -0.000224408 0.008185975 0.000968415 0.007933445 0.012817028 0.001181478 0.001547605 0.067764201 0.015796329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.89917925066 -1124.89929181620 -0.000112565545 -1124.89928924072 0.000002575480 -1124.89929285327 -0.000003612549 -1124.89936892393 -0.000076070663 -1124.89936787717 0.000001046759 -1124.89936932302 -0.000001445846 -1124.89936935945 -0.000000036428 -1124.89936941486 -0.000000055416 -1124.89936941912 -0.000000004261 -1124.89936941923 -0.000000000106 -1124.89936941925 -0.000000000023 -1124.89936941929 -0.000000000034 -1124.89936942 13 1.119695447480e+03 -6.460403178526e+03 2.300678278952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.277389 -18.796304 -18.749266 -18.720472 -14.106527 -14.062276 -14.033159 -13.992928 -10.028751 -9.991216 -9.974612 -9.972986 -9.971571 -9.971032 -9.949794 -9.941423 -9.935135 -9.933189 -9.930050 -9.928242 -9.922651 -9.917842 -9.916922 -1.104334 -1.004685 -0.971305 -0.919408 -0.916590 -0.886508 -0.833557 -0.826997 -0.784957 -0.736110 -0.709245 -0.707032 -0.694264 -0.649551 -0.640560 -0.617072 -0.599487 -0.585296 -0.561736 -0.553274 -0.530454 -0.520922 -0.504267 -0.488837 -0.473614 -0.468143 -0.453426 -0.436823 -0.436586 -0.423108 -0.420926 -0.417838 -0.411339 -0.408444 -0.401077 -0.398464 -0.394073 -0.391787 -0.380109 -0.375105 -0.369403 -0.367304 -0.359509 -0.354726 -0.335125 -0.325192 -0.324628 -0.323584 -0.320567 -0.317277 -0.312655 -0.301807 -0.266187 -0.257777 -0.239881 -0.233570 -0.223787 -0.202000 -0.186650 -0.180134 -0.179027 -0.088092 -0.073180 -0.033764 -0.012366 0.024530 0.031867 0.047214 0.053817 0.058814 0.061153 0.076870 0.081061 0.088623 0.096404 0.104301 0.108752 0.115721 0.122913 0.125026 0.134523 0.135760 0.137832 0.143909 0.150679 0.154581 0.161792 0.164999 0.169104 0.174787 0.182837 0.185449 0.188493 0.193342 0.200057 0.204341 0.206068 0.209210 0.216584 0.227192 0.233326 0.240538 0.247209 0.247533 0.258766 0.271012 0.280020 0.285444 0.289899 0.293526 0.301628 0.303949 0.310891 0.313325 0.318694 0.326833 0.329848 0.340475 0.349595 0.351281 0.352666 0.358352 0.361577 0.369421 0.375011 0.381312 0.390001 0.393904 0.405922 0.410109 0.414965 0.422918 0.436552 0.438694 0.456966 0.460754 0.461850 0.468182 0.474295 0.483672 0.487531 0.501368 0.518355 0.524929 0.541882 0.543515 0.550920 0.565926 0.573485 0.585899 0.598436 0.613566 0.615860 0.636318 0.649129 0.656677 0.663523 0.676607 0.698931 0.706039 0.712180 0.734005 0.758670 0.771262 0.792451 0.797618 0.813716 0.832463 0.832806 0.837331 0.853348 0.869436 0.879890 0.883499 0.887650 0.901693 0.910888 0.926044 0.937140 0.946102 0.952209 0.964404 0.974724 0.997440 1.003052 1.014919 1.019812 1.041301 1.049274 1.060061 1.072859 1.075438 1.077433 1.102356 1.103512 1.114793 1.123200 1.144946 1.149283 1.158864 1.175527 1.201171 1.206096 1.222567 1.225221 1.276212 1.318857 1.359532 1.374225 1.427222 1.437778 1.468871 1.493241 1.578294 1.611794 1.721558 1.753912 1.947751 22.258975 22.440923 22.499093 22.511198 22.521897 22.551702 22.568657 22.588153 22.612979 22.639751 22.655238 22.687889 22.719698 22.730806 22.786232 31.417111 31.478689 31.481684 31.562798 41.484060 41.558583 41.586913 52.993016 37.167749 29.115568 29.117538 29.117295 22.045884 22.050079 22.047152 22.049527 15.956847 15.955938 15.955216 15.953004 15.953612 15.955705 15.958016 15.957569 15.958225 15.957353 15.958383 15.952854 15.951987 15.952658 15.952646 3.670104 2.495199 1.940740 2.756429 2.653246 1.763056 1.775955 1.845780 1.676481 1.772925 1.504432 1.723959 1.749256 1.587052 1.666643 1.729268 1.535513 1.647329 1.867437 1.645517 1.569530 1.474928 1.309100 2.135744 1.373524 1.428920 1.647995 1.606392 1.598524 1.286273 1.572323 1.177296 1.321872 1.471996 1.832365 1.939019 1.501649 1.477382 1.229971 1.417209 1.610508 1.827650 1.657962 1.516935 2.131028 1.815933 1.897078 1.338165 2.120314 1.548285 1.597863 2.086684 1.693440 2.055351 1.684064 1.786665 2.441704 1.802580 1.734290 2.396470 1.685615 1.780587 1.878051 1.761054 2.039419 1.872134 2.378461 1.700962 1.560593 1.923064 1.738850 1.423122 1.329839 1.324953 1.410865 1.504874 1.557187 1.401266 1.518048 1.426440 1.089227 1.189349 1.574463 1.715718 1.631447 1.479336 1.658839 2.074995 1.819535 1.478474 1.567525 1.657976 1.552709 1.300322 1.598305 1.763428 1.497447 1.675272 2.000875 1.664913 1.400702 1.454191 1.230929 1.916820 1.864945 1.623264 1.439075 1.534915 1.964258 1.546500 1.875246 1.814653 1.951052 1.779331 1.828333 1.798997 1.805481 1.689436 1.705298 1.941700 1.976965 2.219584 1.788001 2.122541 1.722232 1.835789 2.015541 2.590165 1.993712 2.459318 1.886695 1.964213 2.357749 1.955510 2.237860 2.420520 2.333578 2.274514 1.822264 2.088076 1.985489 2.191747 2.243779 2.123340 2.583942 2.108339 2.014259 2.392847 2.135689 2.544803 2.201071 2.681027 3.319865 2.665827 2.402783 2.217587 2.408954 2.418263 2.345027 2.279850 2.345957 2.527038 2.478634 2.430659 2.561672 2.651592 2.671778 2.620916 2.500594 2.635179 2.732027 2.372823 2.920152 2.745093 2.779199 3.019383 3.064201 2.947639 3.011289 2.874764 2.774850 2.951321 2.856679 2.765219 2.885075 2.819672 2.877037 2.695368 2.671064 2.840144 2.783756 2.639971 2.696193 2.834868 2.872624 2.646082 2.787876 2.904749 3.018830 2.983378 3.009472 3.032763 2.911363 3.039225 2.970097 2.948264 3.016508 2.877244 3.692903 3.188572 3.395803 3.187194 3.684980 4.333810 4.881663 5.201789 5.148390 6.413342 57.410754 57.408468 57.407888 57.393115 57.404754 57.411524 57.407242 57.398811 57.384942 57.403381 57.392164 57.400600 57.385236 57.402918 57.384279 80.079181 80.071185 80.064810 80.069737 105.852952 105.841402 105.843462 135.434268 1.119695447480D+03 PT5363.600S 2017-07-21T10:23:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O O N N N N 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 -0.161110 -0.196898 -0.368360 -0.240493 -0.196126 -0.267884 -0.179784 -0.260116 -0.365748 -0.369932 -0.448622 -0.439532 0.321962 0.347471 -0.467711 0.176192 0.187489 -0.577797 0.056474 -0.369938 0.119764 0.084422 -0.651509 0.223297 0.209706 0.222894 0.238105 0.220921 0.198482 0.204203 0.219915 0.269627 0.287307 0.303424 0.268660 0.295541 0.234864 0.259617 0.233604 0.377622 0.00000 -14.06228 -14.03316 -13.99293 -10.02875 -9.99122 -9.97461 -9.97299 -9.97157 -9.97103 -9.94979 -9.94142 -9.93513 -9.93319 -9.93005 -9.92824 -9.92265 -9.91784 -9.91692 -1.10433 -1.00468 -0.97130 -0.91941 -0.91659 -0.88651 -0.83356 -0.82700 -0.78496 -0.73611 -0.70924 -0.70703 -0.69426 -0.64955 -0.64056 -0.61707 -0.59949 -0.58530 -0.56174 -0.55327 -0.53045 -0.52092 -0.50427 -0.48884 -0.47361 -0.46814 -0.45343 -0.43682 -0.43659 -0.42311 -0.42093 -0.41784 -0.41134 -0.40844 -0.40108 -0.39846 -0.39407 -0.39179 -0.38011 -0.37511 -0.36940 -0.36730 -0.35951 -0.35473 -0.33512 -0.32519 -0.32463 -0.32358 -0.32057 -0.31728 -0.31266 -0.30181 -0.26619 -0.25778 -0.23988 -0.23357 -0.22379 -0.20200 -0.18665 -0.18013 -0.17903 -0.08809 -0.07318 -0.03376 -0.01237 0.02453 0.03187 0.04721 0.05382 0.05881 0.06115 0.07687 0.08106 0.08862 0.09640 0.10430 0.10875 0.11572 0.12291 0.12503 0.13452 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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 1 F 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 N 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 N 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 H 1S|2S|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 1.13098 0.86133 1.02444 0.92158 1.29694 1.22833 1.39140 0.43645 0.40843 0.50591 1.13254 0.85915 0.97535 0.86519 1.31603 1.05608 0.99302 0.42995 0.23576 0.36382 1.13241 0.85928 0.96054 0.89514 1.04247 1.13278 1.25966 0.24407 0.34975 0.50461 1.13252 0.85920 0.97153 0.86008 1.21002 1.12187 1.04648 0.37309 0.32102 0.39711 1.15917 0.83107 0.81232 0.74887 0.94042 0.97541 1.15447 0.09006 0.09922 0.35932 1.15935 0.83107 0.83281 0.74942 0.93304 0.94321 1.17044 0.13996 0.12557 0.41311 1.15916 0.83105 0.82451 0.71997 0.99089 0.90900 1.17133 0.07327 0.07611 0.40961 1.15942 0.83096 0.84398 0.76318 1.25420 0.80017 0.95492 0.47804 0.08525 0.13946 1.17431 0.81419 0.73383 0.62398 0.90289 0.79440 0.94219 0.07337 0.10226 0.19256 1.17431 0.81416 0.73338 0.63548 0.84460 0.91989 0.87503 0.04910 0.16527 0.14739 1.17432 0.81421 0.72970 0.64491 0.84335 0.90832 0.88048 0.08977 0.16505 0.17391 1.17432 0.81425 0.73214 0.62581 0.88788 0.80967 0.93576 0.13309 0.08342 0.21821 1.17435 0.81399 0.76096 0.34820 0.85481 0.92189 0.80705 -0.11378 -0.11386 0.21003 1.17435 0.81374 0.75956 0.36392 0.90043 0.86560 0.81735 -0.09758 -0.10634 0.19376 1.17423 0.81399 0.73835 0.57201 0.89244 0.94549 0.82214 0.07889 0.17588 0.27517 1.17428 0.81380 0.74536 0.48770 0.91546 0.89411 0.81953 -0.08985 -0.18650 0.25067 1.17446 0.81383 0.77035 0.35853 0.85808 0.77163 0.87232 0.02605 -0.03650 0.20370 1.17431 0.81398 0.74760 0.59907 0.90783 0.96919 0.76311 0.15658 0.21264 0.22436 1.17451 0.81373 0.77659 0.34484 0.90865 0.87024 0.72855 0.05929 0.07337 0.18226 1.17439 0.81389 0.76348 0.51822 0.84493 0.98882 0.75325 0.12521 0.16996 0.20056 1.17426 0.81393 0.74182 0.48571 0.88174 0.90320 0.84861 -0.06174 -0.16873 0.26558 1.17461 0.81385 0.80258 0.24969 0.91500 0.79874 0.73282 0.15429 0.07484 0.18022 1.17429 0.81441 0.73595 0.68983 0.95260 0.90327 0.82189 0.21760 0.17773 0.11314 0.51525 0.26717 0.51046 0.27167 0.51083 0.26995 0.51221 0.23710 0.51493 0.26923 0.51046 0.29561 0.51049 0.28740 0.51466 0.26870 0.50565 0.22017 0.50925 0.18949 0.50100 0.19400 0.50505 0.19588 0.49903 0.19527 0.50959 0.25898 0.51108 0.23534 0.51080 0.26028 0.47471 0.14892 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 F O O O N N N N 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 -0.205779 -0.226908 -0.380706 -0.292920 -0.170329 -0.297969 -0.164889 -0.309567 -0.353993 -0.358603 -0.424024 -0.414568 0.336356 0.315205 -0.488579 0.175446 0.187542 -0.568681 0.067973 -0.352705 0.115630 0.103363 -0.600703 0.217581 0.217879 0.219226 0.250695 0.215835 0.193935 0.202110 0.216647 0.274179 0.301260 0.304994 0.299070 0.305698 0.231427 0.253582 0.228926 0.376362 0.00000 -2.29129708e+00 -2.76343115e+00 1.11572755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8239 -7.0239 0.2836 9.1287 -127.8124 -130.1611 -133.2930 -6.1791 -3.5312 -3.9377 2.6097 0.2611 -2.8708 -6.1791 -3.5312 -3.9377 -134.3524 -75.7264 11.5211 -6.1375 35.1084 31.6403 19.8903 1.1939 2.8779 14.9425 -8530.5570 -2119.7507 -286.6283 412.7316 -170.2783 -112.4257 67.4082 -20.0657 80.6455 -2087.7478 -1704.9733 -405.5756 -71.0254 -14.7474 -12.5826 0 -1124.8993694 5.343E-9 4.962E-5 1.9402783,0.1941265,-2.1344049,-4.5940177,-2.6253469,-2.927618 C01 [X(C15H17F1N4O3)] -2.2912971 -2.7634311 0.1115728 @ -0.000002406 0.000038137 0.000008361 0.000035003 -0.000065579 -0.000012267 -0.000021131 -0.000022117 0.000013113 -0.000092818 0.000125781 -0.000001178 0.000120965 0.000036620 0.000080002 -0.000049933 -0.000009385 -0.000007219 0.000054135 0.000069132 0.000027355 -0.000179390 -0.000031018 -0.000028313 -0.000093669 -0.000052126 -0.000012116 -0.000139429 0.000053635 -0.000065458 0.000050723 0.000049312 -0.000069726 0.000062407 -0.000075625 -0.000035650 -0.000013973 0.000037396 -0.000012350 0.000025794 -0.000022875 0.000001993 -0.000047348 -0.000001887 -0.000029095 -0.000021419 0.000010938 -0.000002630 -0.000042340 -0.000111409 -0.000012740 0.000107491 0.000001275 -0.000005641 -0.000080713 0.000115526 0.000026673 -0.000050218 0.000104923 -0.000001564 0.000097160 -0.000078524 -0.000005428 0.000130634 -0.000111237 0.000017980 0.000025098 0.000031125 0.000037791 0.000001162 0.000004603 0.000024942 0.000030758 -0.000001893 -0.000007681 0.000018318 -0.000016194 -0.000005497 0.000011961 -0.000000253 0.000010780 0.000002862 -0.000012734 0.000007029 -0.000004522 0.000002108 0.000036864 -0.000006769 0.000026099 0.000025139 -0.000004507 0.000020428 0.000004594 0.000005998 -0.000001474 0.000003158 0.000019572 -0.000013442 0.000018840 -0.000030562 0.000007035 0.000001459 0.000009458 -0.000028171 -0.000014838 0.000087105 -0.000040857 -0.000019439 -0.000013773 -0.000026337 0.000005960 0.000005151 -0.000000405 -0.000000533 0.000014776 -0.000023089 0.000007952 -0.000021611 0.000012559 -0.000010621 303.1839031999998 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000145907 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H17FN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1839031999998 0 1 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19114.inp" -scrdir="/scratch/" chk=000145907-Freq.chk nprocshared=8 mem=21GB #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 000145907 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 19 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000054 0.023944 0.008773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.563522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1915.1300762565 264 620 264 84 84 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 40 40 40 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 0 303.1839031999998 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059445 0.000000 7.742982 2.793869 0.000000 8.611013 4.367482 2.312472 0.000000 2.871474 6.516048 8.719129 8.840172 0.000000 5.045918 9.354237 11.575402 11.580704 2.863227 0.000000 5.611031 4.182625 4.857880 4.132670 4.934169 7.533724 0.000000 6.443555 5.615175 6.088176 4.945297 5.115275 7.365031 1.432646 0.000000 4.327056 7.546462 9.481837 9.263704 1.480775 2.466953 5.164499 4.931051 0.000000 2.896623 7.232033 9.605792 9.914345 1.491708 2.455552 6.140830 6.384677 2.479470 0.000000 5.027952 8.837852 10.887645 10.724928 2.479873 1.476058 6.644255 6.363951 1.542466 2.894248 0.000000 3.886788 8.571491 10.990018 11.279498 2.491392 1.479107 7.415215 7.528495 2.909757 1.537945 2.439824 0.000000 2.458154 5.146194 7.318033 7.512748 1.402386 4.264050 3.769737 4.247027 2.486588 2.514598 3.754745 3.773966 0.000000 4.190217 3.717748 5.211264 5.079237 3.761997 6.523071 1.421595 2.453204 4.298685 4.910219 5.757538 6.218810 2.470307 0.000000 3.720266 4.889184 6.610691 6.439992 2.473000 5.140938 2.461459 2.825201 2.893985 3.725850 4.374044 4.955084 1.422324 1.412067 0.000000 3.710733 2.407634 4.421834 4.920054 4.306993 7.168965 2.434108 3.742704 5.198359 5.231906 6.559548 6.583311 2.905010 1.426294 2.481651 0.000000 1.417846 4.225657 6.720328 7.351543 2.488927 5.202174 4.195655 5.054246 3.816921 3.089945 4.886795 4.351007 1.438699 2.774286 2.418434 2.435518 0.000000 2.397191 2.839757 5.390497 6.232461 3.770647 6.558935 3.717944 4.881496 4.966313 4.432945 6.151873 5.734570 2.491225 2.428389 2.821923 1.419388 1.386273 0.000000 4.906932 1.273378 2.947153 3.803823 5.800107 8.662269 2.910161 4.342661 6.665657 6.681447 8.036243 8.045902 4.398314 2.574688 3.869020 1.493869 3.790871 2.512541 0.000000 6.401420 3.681351 3.653982 2.765077 6.164424 8.846707 1.372299 2.436321 6.506225 7.311968 7.977531 8.634619 4.900703 2.430612 3.717610 2.785324 5.025826 4.204056 2.490927 0.000000 6.179872 2.452428 2.422618 2.431578 6.572788 9.386537 2.445031 3.743758 7.182123 7.594674 8.624536 8.962484 5.201328 2.887513 4.298942 2.493308 4.928390 3.806436 1.482964 1.393685 0.000000 7.535736 3.104553 1.389765 1.266570 8.056107 10.868035 3.721500 4.832015 8.645567 9.060031 10.090272 10.438447 6.682332 4.358557 5.766636 3.917635 6.344675 5.140073 2.646427 2.410464 1.483507 0.000000 7.224652 6.347132 6.599304 5.263075 5.817176 7.891896 2.442030 1.484325 5.437435 7.217585 6.693744 8.182849 5.062977 3.419179 3.719195 4.616228 5.887535 5.732704 5.110470 3.118858 4.402623 5.316358 0.000000 4.691119 7.305102 9.052129 8.686544 2.116113 3.412501 4.610126 4.271188 1.103644 3.419994 2.165672 3.876638 2.627431 3.913479 2.614597 4.943663 3.970746 4.931916 6.342699 5.946525 6.715678 8.144139 4.547083 0.000000 4.964810 7.889031 9.678535 9.314935 2.148187 2.761747 5.204065 4.805337 1.113324 2.816414 2.177461 3.372797 2.976230 4.495953 3.120012 5.514413 4.354161 5.420457 6.943481 6.561481 7.339091 8.774482 5.470086 1.801622 0.000000 3.681071 7.572444 9.814735 10.010565 2.130992 2.716775 6.235035 6.375120 2.770546 1.112130 3.313724 2.166478 2.989542 5.120056 3.945140 5.549001 3.680905 4.900800 6.963237 7.415286 7.774210 9.215937 7.346284 3.784621 2.648141 0.000000 2.110646 6.729477 9.255940 9.815430 2.129732 3.410944 6.311262 6.783839 3.420075 1.097979 3.875729 2.173791 2.663914 4.975154 4.012910 4.989883 2.681253 3.964212 6.356513 7.352518 7.431810 8.860923 7.674719 4.228974 3.814554 1.797989 0.000000 6.094208 9.643801 11.531741 11.170475 3.425294 2.117474 7.060713 6.561705 2.167681 3.886859 1.105234 3.394907 4.605566 6.353062 4.977242 7.305614 5.843017 7.048122 8.756777 8.418360 9.201511 10.639920 6.764904 2.517594 2.450839 4.115972 4.917227 0.000000 4.893119 8.764853 10.872164 10.808642 2.769975 2.169373 6.837844 6.663686 2.166479 3.316974 1.118332 2.738356 3.912056 5.901929 4.610613 6.587089 4.867356 6.105057 8.030995 8.116445 8.681738 10.133775 6.833432 2.426365 3.084746 4.011711 4.105167 1.801856 0.000000 3.644947 8.486766 10.984294 11.390771 2.785422 2.172061 7.629675 7.840133 3.333731 2.167922 2.742102 1.117101 3.936148 6.379266 5.196099 6.616544 4.304775 5.666709 8.045673 8.799087 9.038745 10.502257 8.369175 4.096642 4.062972 3.081904 2.459654 3.753036 2.565585 0.000000 4.420237 9.217084 11.696582 12.075908 3.437039 2.118177 8.279854 8.425383 3.899646 2.164996 3.392772 1.104747 4.630222 7.062629 5.840898 7.340464 5.056066 6.409119 8.770200 9.470988 9.741865 11.203607 9.167494 4.919790 4.176590 2.454906 2.520142 4.220452 3.750191 1.801867 0.000000 5.873039 10.323048 12.569654 12.572047 3.854149 1.027211 8.512783 8.294113 3.383895 3.375379 2.101659 2.106040 5.256165 7.518715 6.134539 8.159047 6.144647 7.513515 9.651570 9.833012 10.383602 11.865222 8.741692 4.229442 3.657625 3.619951 4.234874 2.405458 2.568080 2.570830 2.410918 0.000000 4.639396 5.828034 7.277082 6.781714 2.749127 4.988967 2.650903 2.416333 2.586828 4.033530 4.091717 5.116593 2.196223 2.145376 1.090949 3.444398 3.430700 3.910707 4.717900 4.018862 4.880706 6.286242 3.248614 2.161904 2.575586 4.098293 4.566292 4.473347 4.475348 5.476230 6.024577 5.947456 0.000000 2.628315 2.488096 5.256386 6.485914 4.654462 7.333346 4.593798 5.851723 5.939303 5.121695 7.027522 6.359916 3.482079 3.418854 3.916484 2.164573 2.166476 1.094670 2.687890 4.840333 4.147428 5.293504 6.668046 5.947052 6.428527 5.628019 4.462267 7.975741 6.908710 6.196241 6.938241 8.250669 5.005221 0.000000 7.471212 4.588265 3.932997 2.361161 7.041501 9.620466 2.108261 2.609515 7.223476 8.224901 8.687902 9.521540 5.846291 3.402527 4.569059 3.880473 6.082818 5.298657 3.482503 1.095726 2.148587 2.551644 3.030508 6.595057 7.199249 8.270799 8.338439 9.022325 8.858384 9.721392 10.373112 10.591713 4.669638 5.926318 0.000000 7.145355 6.045023 6.227940 4.869464 5.794922 7.945310 2.023817 1.029217 5.579718 6.952782 7.029381 8.145047 4.957107 3.149132 3.557995 4.345972 5.752260 5.529296 4.787335 2.678706 4.015005 4.924681 2.122234 5.022679 5.271909 6.794130 7.361740 7.168022 7.441850 8.557710 8.977463 8.876639 3.093348 6.466263 2.573640 0.000000 7.966137 7.405349 7.602324 6.109374 6.226964 7.984568 3.365185 2.102268 5.600000 7.597694 6.757987 8.462336 5.671318 4.298963 4.354876 5.588858 6.660427 6.648603 6.154224 4.084350 5.421816 6.281989 1.103416 4.708952 5.501578 7.641606 8.180005 6.651194 6.983717 8.723357 9.437329 8.775404 3.645225 7.629791 3.858941 2.411624 0.000000 6.683054 6.265514 6.843491 5.792421 5.298470 7.345614 2.726282 2.120324 4.924869 6.762494 6.072440 7.615222 4.613191 3.303292 3.425744 4.440810 5.430561 5.386747 5.090338 3.538768 4.637213 5.671394 1.102448 3.938969 5.165532 7.042422 7.215145 6.189165 6.064000 7.682992 8.649266 8.161078 3.049919 6.317861 3.699504 3.005265 1.788160 0.000000 7.871114 6.279868 6.101835 4.563873 6.750080 8.938698 2.769933 2.186190 6.478328 8.152185 7.735466 9.159981 5.872822 3.937702 4.534134 4.918745 6.518287 6.152744 5.095788 2.935951 4.153325 4.797494 1.111093 5.577836 6.549234 8.310339 8.524577 7.834138 7.808898 9.292393 10.147202 9.795311 4.226152 6.983074 2.562942 2.595558 1.801397 1.797000 0.000000 8.738287 3.759428 0.997417 2.347210 9.686041 12.537078 5.635834 6.772205 10.408102 10.586598 11.824569 11.975314 8.287142 6.119697 7.528047 5.400399 7.715762 6.387909 3.936226 4.348402 3.261559 1.940313 7.201827 9.947272 10.579376 10.773996 10.246485 12.439354 11.812073 11.975003 12.684380 13.532881 8.141076 6.236733 4.414579 6.830528 8.163537 7.514438 6.591943 0.000000 C15H17FN4O3 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 0 303.1839031999998 AuxInfo=1/0/N:23,11,12,9,10,18,15,20,16,21,17,14,13,19,22,1,8,6,5,7,2,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,23.1/rA:40FO1OO1NNNNCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s6s9;s6s10;s5;s7;s13s14;s14;s1s13;s16s17;s2s16;s7;s19s20;s3s4s21;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s18;s20;s8;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5451664 0.1275339 0.1054429 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= 14878 NPrTT= 76779 LenC2= 12427 LenP2D= 39232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.46257876883 -1123.74375952375 0.718819245076 -1124.46682231357 -0.723062789817 -1124.82504737808 -0.358225064510 -1124.83958330681 -0.014535928731 -1124.89458553472 -0.055002227906 -1124.89834441864 -0.003758883924 -1124.89902737842 -0.000682959777 -1124.89914529892 -0.000117920506 -1124.89915605026 -0.000010751340 -1124.89935110046 -0.000195050201 -1124.89932799109 0.000023109372 -1124.89935201002 -0.000024018926 -1124.89935329582 -0.000001285799 -1124.89935332582 -0.000000030004 -1124.89935334834 -0.000000022524 -1124.89935334928 -0.000000000932 -1124.89935334940 -0.000000000119 -1124.89935334940 -0.000000000005 -1124.89935335 19 1.119695495414e+03 -6.460403343193e+03 2.300678418172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134309. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.55D+02 1.51D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.58D+02 3.09D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 9.55D-01 1.06D-01. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 8.29D-04 2.62D-03. 91 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-07 3.54D-05. 17 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.36D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.07D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.703 10.640 217.231 -1.801 -5.617 109.207 625.484 45.657 479.128 -7.888 -36.475 181.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3045.700S 2017-07-21T10:32:42.000+02:00 -24.27739 -18.79630 -18.74927 -18.72047 -14.10653 -14.06227 -14.03316 -13.99294 -10.02875 -9.99121 -9.97461 -9.97298 -9.97157 -9.97102 -9.94979 -9.94142 -9.93514 -9.93319 -9.93005 -9.92824 -9.92265 -9.91784 -9.91692 -1.10433 -1.00468 -0.97130 -0.91941 -0.91659 -0.88651 -0.83356 -0.82700 -0.78496 -0.73611 -0.70924 -0.70703 -0.69426 -0.64955 -0.64056 -0.61707 -0.59949 -0.58530 -0.56173 -0.55327 -0.53045 -0.52092 -0.50427 -0.48884 -0.47361 -0.46814 -0.45343 -0.43682 -0.43659 -0.42311 -0.42093 -0.41784 -0.41134 -0.40844 -0.40107 -0.39846 -0.39407 -0.39178 -0.38011 -0.37511 -0.36940 -0.36730 -0.35951 -0.35472 -0.33512 -0.32519 -0.32463 -0.32358 -0.32057 -0.31728 -0.31265 -0.30181 -0.26619 -0.25778 -0.23988 -0.23357 -0.22379 -0.20200 -0.18665 -0.18013 -0.17903 -0.08809 -0.07318 -0.03376 -0.01236 0.02453 0.03187 0.04722 0.05381 0.05882 0.06116 0.07687 0.08107 0.08863 0.09641 0.10431 0.10875 0.11573 0.12291 0.12502 0.13452 0.13576 0.13783 0.14391 0.15068 0.15458 0.16179 0.16500 0.16910 0.17479 0.18283 0.18545 0.18849 0.19334 0.20006 0.20435 0.20608 0.20921 0.21659 0.22722 0.23334 0.24059 0.24721 0.24753 0.25878 0.27101 0.28004 0.28545 0.28990 0.29353 0.30162 0.30396 0.31088 0.31335 0.31870 0.32684 0.32985 0.34049 0.34959 0.35130 0.35266 0.35835 0.36157 0.36942 0.37501 0.38132 0.39002 0.39391 0.40592 0.41011 0.41497 0.42293 0.43656 0.43870 0.45696 0.46076 0.46186 0.46819 0.47430 0.48366 0.48754 0.50137 0.51837 0.52493 0.54188 0.54351 0.55091 0.56593 0.57349 0.58590 0.59843 0.61356 0.61586 0.63631 0.64911 0.65667 0.66352 0.67661 0.69892 0.70601 0.71218 0.73400 0.75869 0.77127 0.79246 0.79762 0.81371 0.83246 0.83282 0.83733 0.85336 0.86943 0.87990 0.88350 0.88765 0.90170 0.91089 0.92605 0.93715 0.94610 0.95222 0.96441 0.97473 0.99746 1.00306 1.01495 1.01985 1.04130 1.04928 1.06011 1.07287 1.07543 1.07743 1.10237 1.10353 1.11479 1.12320 1.14495 1.14929 1.15886 1.17552 1.20118 1.20609 1.22257 1.22523 1.27621 1.31886 1.35958 1.37424 1.42723 1.43778 1.46888 1.49325 1.57830 1.61180 1.72155 1.75391 1.94775 22.25898 22.44093 22.49909 22.51120 22.52190 22.55170 22.56866 22.58816 22.61298 22.63975 22.65524 22.68789 22.71970 22.73081 22.78624 31.41711 31.47868 31.48168 31.56280 41.48406 41.55858 41.58691 52.99302 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 F O O O N N N N 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 -0.205780 -0.226912 -0.380712 -0.292926 -0.170274 -0.297954 -0.164982 -0.309542 -0.353975 -0.358814 -0.424069 -0.414470 0.336451 0.315167 -0.488597 0.175398 0.187589 -0.568565 0.067986 -0.352664 0.115642 0.103365 -0.600718 0.217568 0.217865 0.219280 0.250728 0.215837 0.193958 0.202102 0.216627 0.274181 0.301209 0.304958 0.299063 0.305692 0.231425 0.253581 0.228919 0.376363 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 F O O O N N N N C C C C C C C C C C C C C C C -0.205780 -0.226912 -0.004349 -0.292926 -0.170274 -0.023774 -0.164982 -0.003849 0.081458 0.111193 -0.014274 0.004258 0.336451 0.315167 -0.187389 0.175398 0.187589 -0.263607 0.067986 -0.053600 0.115642 0.103365 0.113207 0.00000 2.26520458e+00 2.78615610e+00 -7.16411824e-02 3.55703499e+02 1.06398331e+01 2.17230975e+02 -1.80083505e+00 -5.61673172e+00 1.09207222e+02 -6.0050 -2.9122 0.0004 0.0009 0.0009 4.0430 27.4786 37.0219 48.2746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4406 37.0183 48.2637 54.2908 61.8390 72.8949 97.3728 122.8532 155.5681 171.4837 187.7116 205.1287 223.5944 244.3718 252.9472 272.8096 287.9087 301.9665 325.3206 346.2293 367.0681 372.0499 379.8107 392.7999 441.9356 453.1581 459.8008 470.6486 502.0745 523.7312 538.9345 578.3327 595.7347 610.1400 629.0832 648.0885 683.1910 691.2247 693.2907 704.6724 723.4565 733.3301 768.3856 794.6189 826.2660 844.5873 871.7927 884.0286 922.0578 929.4583 933.5330 945.3729 981.2727 1022.6135 1047.5844 1050.6631 1064.2518 1083.7716 1097.0096 1101.3711 1113.8591 1130.3855 1148.7917 1164.8691 1168.2009 1196.8253 1201.9473 1219.8803 1243.1445 1250.7520 1255.7426 1288.4424 1320.5728 1327.2539 1330.7090 1351.6835 1365.6876 1374.0683 1379.1633 1390.6710 1395.4000 1428.9910 1441.8808 1445.8590 1456.0437 1457.5341 1461.9305 1463.8339 1468.8230 1483.3801 1496.9753 1500.8417 1536.6266 1546.1754 1581.5941 1616.0063 1632.7513 2874.1428 2889.2155 2929.5194 2945.1931 2946.5709 3042.8964 3050.7613 3058.0024 3058.7591 3106.7168 3126.4665 3145.8427 3164.2210 3187.6461 3445.5527 3465.9969 3491.2849 6.1591 9.9115 4.5843 3.8343 6.1029 3.0674 4.4489 5.6940 5.4476 4.9092 2.1741 1.9266 3.6484 3.7070 3.0179 3.6496 4.5830 3.7041 5.7350 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