Gaussian 09 GINC-KIMIK2019 CBGUSER 000283578 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.2517999999997 0 1 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2971.inp" -scrdir="/scratch/" chk=000283578.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 000283578 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 16 17 19 19 20 20 21 21 23 23 24 24 25 26 28 29 29 29 30 30 30 27 50 26 27 28 11 13 16 12 14 15 17 18 22 18 26 42 22 28 43 12 31 32 17 19 20 15 18 21 33 34 35 36 23 37 24 38 22 39 25 40 25 41 27 29 30 44 45 46 47 48 49 1.3798 0.9951 1.2013 1.2157 1.202 1.4895 1.4172 1.4878 1.33 1.375 1.401 1.325 1.3488 1.3847 1.3973 1.4539 1.0323 1.4127 1.4428 1.0219 1.5145 1.1207 1.1142 1.451 1.423 1.4174 1.4347 1.4633 1.4072 1.1024 1.105 1.1028 1.0977 1.3827 1.0905 1.3895 1.0877 1.402 1.0868 1.4105 1.0943 1.4046 1.0946 1.4628 1.4945 1.5018 1.1046 1.1037 1.1003 1.0968 1.1039 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 27 11 11 13 12 15 18 18 18 26 22 22 28 5 5 5 12 12 31 6 6 11 5 5 19 6 6 15 7 7 14 5 5 5 33 33 34 7 7 12 8 8 9 13 13 23 13 13 24 15 15 22 8 8 10 19 19 25 20 20 25 23 23 24 2 2 9 1 1 3 4 4 10 26 26 26 44 44 45 28 28 28 47 47 48 1 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 50 13 16 16 14 17 22 26 42 42 28 43 43 12 31 32 31 32 32 11 17 17 19 20 20 15 18 18 14 21 21 33 34 35 34 35 35 12 36 36 9 14 14 23 37 37 24 38 38 22 39 39 10 21 21 25 40 40 25 41 41 24 27 27 9 29 29 3 25 25 10 30 30 44 45 46 45 46 46 47 48 49 48 49 49 112.0393 117.9442 112.6075 117.6105 118.1524 118.0462 119.4663 125.519 115.9679 118.4869 125.0129 115.9404 119.0144 114.1765 108.4547 108.1013 109.2567 110.6764 105.8196 118.0196 120.7731 121.2049 120.0059 121.1255 118.6772 121.7503 120.3839 117.8629 119.0258 120.9617 120.0105 109.8094 109.6563 113.2935 106.7688 108.4552 108.6394 122.2453 117.4992 120.2553 119.4882 121.0057 119.481 120.4595 119.9617 119.5593 120.3214 120.6769 119.0015 118.0539 119.3779 122.5455 116.293 123.5638 120.1224 120.4176 120.367 119.2151 120.5108 120.2489 119.2335 119.4854 118.4673 122.0367 121.5236 126.2051 112.2309 118.6576 112.467 128.8594 122.1685 125.4005 112.3394 114.3979 110.2715 112.1698 105.8843 106.8429 106.8043 113.0989 109.7225 112.0231 106.9269 108.1484 106.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 50 50 13 13 13 16 16 16 11 11 16 16 11 11 11 13 13 13 14 14 12 12 17 17 15 15 22 22 18 18 26 26 42 42 18 18 42 42 28 28 43 43 22 22 43 43 5 5 31 31 32 32 6 6 11 11 5 5 20 20 5 5 19 19 6 6 18 18 6 6 15 15 7 7 14 14 13 13 37 37 13 13 38 38 15 15 39 39 19 19 40 40 20 20 41 41 23 23 24 24 2 2 2 9 9 9 4 4 4 10 10 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 27 27 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 14 14 15 15 17 17 18 18 22 22 18 18 18 18 26 26 26 26 22 22 22 22 28 28 28 28 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 25 12 31 32 12 31 32 19 20 19 20 33 34 35 33 34 35 11 17 15 18 14 21 12 36 9 14 10 21 8 14 8 14 2 29 2 29 8 21 8 21 4 30 4 30 6 17 6 17 6 17 7 36 7 36 23 37 23 37 24 38 24 38 7 21 7 21 8 9 8 9 22 39 22 39 25 40 25 40 25 41 25 41 8 10 8 10 24 27 24 27 23 27 23 27 1 3 1 3 44 45 46 44 45 46 47 48 49 47 48 49 1.064 179.7397 69.3817 -52.686 -166.9811 -72.728 165.2043 50.9092 27.5632 -157.5303 167.7845 -17.309 -44.9667 -161.9864 76.4605 172.7872 55.7675 -65.7856 179.9252 -0.6334 0.9899 -179.653 -0.0975 179.394 0.4502 -179.7158 178.8913 0.7207 179.4588 1.1164 17.5351 -164.266 -164.3634 13.8354 25.7906 -156.3866 -152.2674 25.5555 24.7825 -156.8144 -153.1206 25.2825 24.1282 -159.1786 -158.0281 18.6652 -62.4027 118.1585 59.2242 -120.2147 175.3592 -4.0797 -0.0899 -179.9194 179.3336 -0.4959 178.177 -3.4356 3.1466 -178.466 -177.4244 2.7576 -2.4518 177.7302 -0.6364 179.8671 179.9909 0.4944 179.1242 0.9534 -1.4942 -179.665 -178.2998 0.0132 1.1868 179.4997 -0.6734 179.1125 -179.0673 0.7186 -0.7111 -179.754 179.1099 0.0671 -2.078 179.6402 179.666 1.3841 -2.522 176.3208 177.6897 -3.4676 3.2193 -175.5806 -177.7282 3.4719 164.0809 -17.4115 -17.1074 161.4002 117.6712 -1.5317 -120.4326 -60.0288 -179.2317 61.8674 114.8516 -4.4335 -122.6141 -61.7143 179.0006 60.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19709 LenP2D= 59710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.45D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00047 0.00105 0.00338 0.00453 0.00693 0.00816 0.00918 0.01044 0.01170 0.01250 0.01364 0.01387 0.01461 0.01578 0.01633 0.01736 0.01747 0.01817 0.01876 0.01918 0.01947 0.01957 0.01971 0.01990 0.02023 0.02031 0.02094 0.02110 0.02124 0.02164 0.02261 0.02285 0.02600 0.02804 0.03053 0.03485 0.03807 0.05512 0.05771 0.06372 0.06993 0.07024 0.07090 0.07297 0.07492 0.07529 0.10304 0.13406 0.15435 0.15861 0.15884 0.15927 0.15947 0.15969 0.15982 0.15996 0.16001 0.16009 0.16023 0.16030 0.16058 0.16089 0.16135 0.16171 0.16247 0.16275 0.19597 0.21732 0.22036 0.22864 0.22972 0.23228 0.23523 0.23849 0.24377 0.24616 0.24739 0.24859 0.24883 0.24959 0.24985 0.24993 0.25014 0.25060 0.25094 0.25232 0.25636 0.25919 0.27550 0.30062 0.31776 0.31926 0.32208 0.32519 0.32896 0.33115 0.33245 0.33260 0.33295 0.33388 0.33510 0.33675 0.33700 0.33763 0.33943 0.34023 0.34234 0.34309 0.34357 0.34683 0.35175 0.35302 0.36081 0.36511 0.36910 0.38461 0.38654 0.39246 0.40444 0.41171 0.42563 0.42966 0.43083 0.43452 0.44038 0.44161 0.44411 0.44718 0.44991 0.45930 0.46140 0.47359 0.48494 0.48745 0.49946 0.50782 0.53014 0.54182 0.58493 0.59281 0.86346 0.99126 1.03770 RFO step: Lambda=-3.50641164D-08. 1 2 3 0.00197453 0.00000198 0.00000000 0.00000162 0.00000016 0.00000016 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D107 D108 D109 D110 D111 D112 2.66787 1.87895 2.36788 2.37968 2.36889 2.77723 2.64065 2.78220 2.55667 2.58902 2.63367 2.54861 2.53214 2.60745 2.63725 2.68532 1.94714 2.67541 2.68094 1.93096 2.88699 2.09014 2.09031 2.71879 2.71264 2.71023 2.72489 2.75754 2.68489 2.08200 2.09403 2.09152 2.07305 2.64574 2.06512 2.65066 2.06548 2.66182 2.06534 2.68779 2.07045 2.68253 2.06713 2.78450 2.88785 2.88629 2.08717 2.07920 2.09048 2.08844 2.07977 2.08940 1.88571 2.13510 2.04812 2.09796 2.05337 2.03315 2.06808 2.27006 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0.00050 -0.00009 -0.00013 0.00016 0.00009 0.00002 0.00001 0.00000 -0.00014 0.00008 -0.00014 0.00002 0.00002 -0.00005 0.00015 0.00013 0.00034 0.00015 0.00020 -0.00004 0.00001 -0.00040 -0.00040 -0.00029 -0.00029 -0.00028 -0.00028 -0.00039 -0.00038 -0.00067 -0.00063 -0.00068 -0.00064 -0.00060 -0.00055 0.00006 0.00020 0.00002 0.00016 0.00000 0.00001 -0.00002 -0.00001 -0.00007 -0.00016 -0.00005 -0.00014 -0.00011 -0.00009 -0.00003 -0.00002 0.00021 0.00001 0.00014 -0.00006 -0.00008 -0.00001 -0.00009 -0.00002 0.00004 0.00013 0.00002 0.00011 0.00010 0.00003 0.00020 0.00012 0.00010 0.00010 0.00003 0.00003 0.00002 0.00012 -0.00007 0.00003 -0.00009 -0.00020 -0.00001 -0.00012 0.00065 0.00069 0.00076 0.00080 0.00218 0.00204 0.00221 0.00213 0.00199 0.00216 -0.00029 -0.00032 -0.00033 -0.00029 -0.00032 -0.00034 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00006 -0.00004 0.00002 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00012 0.00010 0.00001 0.00006 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00000 0.00002 0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 0.00005 0.00003 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00006 -0.00014 0.00017 -0.00004 -0.00002 -0.00002 0.00018 -0.00010 0.00001 0.00030 -0.00016 -0.00015 -0.00011 0.00006 0.00003 -0.00009 0.00002 0.00010 -0.00003 0.00002 0.00001 -0.00007 0.00000 0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00021 -0.00019 0.00016 -0.00018 0.00002 0.00000 0.00003 -0.00003 0.00009 0.00003 -0.00012 -0.00005 -0.00004 0.00009 -0.00003 -0.00006 0.00009 0.00001 -0.00008 0.00007 0.00006 -0.00002 -0.00005 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00007 0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00004 -0.00009 0.00014 -0.00001 -0.00001 -0.00004 0.00007 -0.00017 0.00007 0.00001 -0.00001 0.00001 -0.00002 -0.00007 0.00022 0.00019 0.00123 0.00138 0.00121 -0.00040 -0.00025 -0.00042 -0.00195 -0.00189 -0.00029 -0.00023 0.00438 0.00406 0.00402 0.00279 0.00247 0.00244 -0.00018 -0.00014 0.00028 0.00018 0.00001 0.00004 0.00013 -0.00012 0.00007 -0.00034 0.00011 0.00008 -0.00210 -0.00172 -0.00055 -0.00017 0.00048 0.00041 -0.00114 -0.00121 -0.00134 -0.00131 -0.00158 -0.00156 -0.00009 -0.00017 0.00016 0.00008 -0.00056 -0.00060 -0.00063 -0.00066 -0.00055 -0.00059 -0.00006 0.00020 -0.00003 0.00024 0.00013 0.00017 0.00007 0.00012 -0.00024 -0.00055 -0.00019 -0.00050 -0.00021 -0.00024 -0.00012 -0.00015 0.00046 0.00009 0.00038 0.00000 -0.00011 0.00001 -0.00008 0.00004 0.00007 0.00009 0.00002 0.00005 0.00017 0.00004 0.00048 0.00035 0.00013 0.00010 0.00001 -0.00002 -0.00009 0.00016 -0.00011 0.00013 -0.00003 -0.00029 0.00010 -0.00016 0.00084 0.00081 0.00110 0.00107 0.00268 0.00264 0.00286 0.00275 0.00271 0.00293 -0.00002 -0.00009 -0.00001 0.00006 -0.00001 0.00007 2.66786 1.87894 2.36789 2.37968 2.36884 2.77729 2.64061 2.78222 2.55667 2.58907 2.63369 2.54859 2.53213 2.60747 2.63724 2.68528 1.94715 2.67529 2.68104 1.93097 2.88705 2.09011 2.09030 2.71880 2.71265 2.71019 2.72485 2.75756 2.68488 2.08201 2.09406 2.09147 2.07305 2.64576 2.06512 2.65067 2.06551 2.66186 2.06536 2.68779 2.07045 2.68257 2.06713 2.78455 2.88788 2.88630 2.08717 2.07924 2.09046 2.08844 2.07979 2.08942 1.88574 2.13516 2.04798 2.09814 2.05333 2.03313 2.06806 2.27024 1.96019 2.05063 2.20400 2.03320 2.04324 1.99652 1.90535 1.90036 1.90808 1.89861 1.84920 2.05947 2.09643 2.12724 2.13105 2.09974 2.05238 2.13487 2.08471 2.06354 2.08972 2.11927 2.07387 1.90815 1.95114 1.94583 1.88522 1.87994 1.89124 2.15884 2.03042 2.09392 2.14459 2.13064 2.00793 2.10887 2.10165 2.07188 2.11241 2.09923 2.07151 2.05618 2.08727 2.13895 2.02258 2.17345 2.08645 2.11484 2.10170 2.06659 2.11091 2.09497 2.07730 2.06683 2.07377 2.14254 2.16602 2.15308 1.96402 2.10917 1.96941 2.20461 2.15260 2.15099 1.97960 1.97847 1.90112 1.90618 1.90921 1.88256 1.88408 1.97979 1.90465 1.89931 1.90935 1.88453 1.88384 0.00207 -3.14144 1.60965 -0.53433 -2.54563 -1.46570 2.67350 0.66220 -0.08398 3.05313 2.98952 -0.15656 0.06526 -2.02130 2.14194 -3.01156 1.18506 -0.93489 -3.12820 0.00314 0.00520 3.13534 0.00658 3.12058 0.00167 -3.13655 -3.14036 -0.00708 3.13218 0.03121 0.16306 -2.97076 -3.05147 0.09790 0.09639 -3.03340 -2.96914 0.18426 0.65792 -2.52214 -2.56591 0.53721 0.20469 -2.93602 -2.85424 0.28823 -0.81381 2.33823 1.32870 -1.80245 -2.94267 0.20937 -0.00692 3.13118 3.12401 -0.02108 3.11814 -0.06655 -0.01908 3.07941 -3.12512 0.00712 0.01218 -3.13877 -0.01047 -3.12519 -3.14074 0.02773 3.13096 -0.01834 -0.02162 3.11226 -3.12068 -0.02069 -0.00644 3.09355 0.01407 -3.13872 -3.08514 0.04525 -0.00009 3.13774 -3.13248 0.00536 -0.02419 -3.12377 -3.12286 0.06074 -0.00151 3.13043 -3.13212 -0.00018 -0.00547 -3.13701 3.13984 0.00830 3.13266 -0.01097 -0.01902 3.12053 2.59544 0.46560 -1.58831 -0.55785 -2.68770 1.54158 2.65940 0.52591 -1.52580 -0.48307 -2.61656 1.61491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.007593 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467953e-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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 16 17 19 19 20 20 21 21 23 23 24 24 25 26 28 29 29 29 30 30 30 27 50 26 27 28 11 13 16 12 14 15 17 18 22 18 26 42 22 28 43 12 31 32 17 19 20 15 18 21 33 34 35 36 23 37 24 38 22 39 25 40 25 41 27 29 30 44 45 46 47 48 49 1.4118 0.9943 1.253 1.2593 1.2536 1.4696 1.3974 1.4723 1.3529 1.3701 1.3937 1.3487 1.34 1.3798 1.3956 1.421 1.0304 1.4158 1.4187 1.0218 1.5277 1.1061 1.1061 1.4387 1.4355 1.4342 1.4419 1.4592 1.4208 1.1017 1.1081 1.1068 1.097 1.4001 1.0928 1.4027 1.093 1.4086 1.0929 1.4223 1.0956 1.4195 1.0939 1.4735 1.5282 1.5274 1.1045 1.1003 1.1062 1.1052 1.1006 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 27 11 11 13 12 15 18 18 18 26 22 22 28 5 5 5 12 12 31 6 6 11 5 5 19 6 6 15 7 7 14 5 5 5 33 33 34 7 7 12 8 8 9 13 13 23 13 13 24 15 15 22 8 8 10 19 19 25 20 20 25 23 23 24 2 2 9 1 1 3 4 4 10 26 26 26 44 44 45 28 28 28 47 47 48 1 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 50 13 16 16 14 17 22 26 42 42 28 43 43 12 31 32 31 32 32 11 17 17 19 20 20 15 18 18 14 21 21 33 34 35 34 35 35 12 36 36 9 14 14 23 37 37 24 38 38 22 39 39 10 21 21 25 40 40 25 41 41 24 27 27 9 29 29 3 25 25 10 30 30 44 45 46 45 46 46 47 48 49 48 49 49 108.043 122.3325 117.3485 120.2044 117.6494 116.4908 118.4924 130.0651 112.316 117.492 126.2631 116.5029 117.078 114.398 109.1653 108.8805 109.3297 108.7811 105.9456 118.001 120.1151 121.8812 122.1045 120.3067 117.5883 122.3185 119.4452 118.2332 119.7315 121.4266 118.8234 109.3298 111.7803 111.4989 108.0057 107.7229 108.3589 123.6919 116.333 119.9748 122.8708 122.0751 115.0526 120.8318 120.4182 118.705 121.0338 120.2804 118.6838 117.8098 119.5958 122.5489 115.8819 124.5306 119.5472 121.172 120.4159 118.4091 120.9469 120.0308 119.022 118.4189 118.82 122.7585 124.1014 123.366 112.5288 120.8438 112.8401 126.3161 123.3319 123.2403 113.4278 113.3495 108.9269 109.2167 109.392 107.8584 107.9597 113.4296 109.128 108.8228 109.397 107.9771 107.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 50 50 13 13 13 16 16 16 11 11 16 16 11 11 11 13 13 13 14 14 12 12 17 17 15 15 22 22 18 18 26 26 42 42 18 18 42 42 28 28 43 43 22 22 43 43 5 5 31 31 32 32 6 6 11 11 5 5 20 20 5 5 19 19 6 6 18 18 6 6 15 15 7 7 14 14 13 13 37 37 13 13 38 38 15 15 39 39 19 19 40 40 20 20 41 41 23 23 24 24 2 2 2 9 9 9 4 4 4 10 10 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 27 27 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 14 14 15 15 17 17 18 18 22 22 18 18 18 18 26 26 26 26 22 22 22 22 28 28 28 28 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 3 25 12 31 32 12 31 32 19 20 19 20 33 34 35 33 34 35 11 17 15 18 14 21 12 36 9 14 10 21 8 14 8 14 2 29 2 29 8 21 8 21 4 30 4 30 6 17 6 17 6 17 7 36 7 36 23 37 23 37 24 38 24 38 7 21 7 21 8 9 8 9 22 39 22 39 25 40 25 40 25 41 25 41 8 10 8 10 24 27 24 27 23 27 23 27 1 3 1 3 44 45 46 44 45 46 47 48 49 47 48 0.1057 -180.0024 92.1558 -30.6937 -145.9232 -83.9555 153.1951 37.9655 -4.6997 175.0398 171.3034 -8.9571 3.4882 -116.0446 122.4936 -172.7099 67.7573 -53.7046 -179.2225 0.1878 0.2821 179.631 0.3766 178.7938 0.0883 -179.704 -179.9333 -0.3865 179.4544 1.7836 9.463 -170.1131 -174.805 5.6189 5.4948 -173.825 -170.0539 10.6263 37.7726 -144.433 -146.9252 30.8692 11.7334 -168.2117 -163.5449 16.5101 -46.5956 134.0051 76.1647 -103.2346 -168.5709 12.0298 -0.3931 179.392 178.9938 -1.2211 178.6488 -3.8233 -1.0974 176.4305 -179.0424 0.4394 0.7086 -179.8096 -0.5876 -179.0459 -179.944 1.5976 179.3642 -1.056 -1.2604 178.3194 -178.7954 -1.1861 -0.3642 177.245 0.8026 -179.8404 -176.767 2.59 -0.0153 179.7772 -179.5052 0.2873 -1.3934 -178.9846 -178.9272 3.4817 -0.0814 179.3515 -179.451 -0.0181 -0.3117 -179.7209 179.8937 0.4845 179.4403 -0.6748 -1.1528 178.7321 148.554 26.5252 -91.1675 -32.1204 -154.1492 88.1581 152.3734 30.1376 -87.4217 -27.6815 -149.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 388.2517999999997 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057702 0.000000 2.233974 5.447856 0.000000 9.391960 4.207049 8.565343 0.000000 6.391739 7.531036 6.497365 9.001542 0.000000 6.878805 4.973520 6.210602 6.364669 3.050535 0.000000 9.522018 6.583333 8.974284 6.454694 4.769688 2.838557 0.000000 8.060747 2.867926 7.031849 2.857615 6.579891 3.691710 4.231787 0.000000 5.920418 2.320207 4.752414 4.669096 5.268882 2.846661 4.913513 2.372175 0.000000 10.294841 4.685929 9.343531 2.317936 8.429894 5.570298 4.881404 2.376111 4.747127 0.000000 7.411871 7.233610 7.117548 8.740748 1.489463 2.440369 3.807424 6.116294 5.088462 7.825524 0.000000 7.673971 6.270280 7.204090 7.378892 2.521924 1.330023 2.431613 4.768617 4.176249 6.339493 1.514542 0.000000 5.005701 6.741151 5.104012 8.569254 1.417244 3.072696 5.418364 6.238229 4.536374 8.319745 2.491083 3.154785 0.000000 7.520231 4.312240 6.734074 5.123766 4.330901 1.374994 2.443668 2.448277 2.471079 4.196203 3.706300 2.320618 4.304056 0.000000 8.861682 5.271796 8.157543 5.154904 5.077205 2.454581 1.400991 2.831029 3.759581 3.709167 4.272366 2.757952 5.363974 1.434666 0.000000 7.012627 8.381044 7.462512 9.212753 1.487840 3.822804 4.858621 7.053133 6.063603 8.663939 2.477089 3.140090 2.485312 4.866965 5.337878 0.000000 8.999644 6.977676 8.560242 7.406720 3.640279 2.418525 1.325009 4.980624 5.054243 6.029918 2.583894 1.451026 4.487096 2.721423 2.337531 3.805404 0.000000 7.104815 2.935809 6.107212 4.068107 5.324028 2.463178 3.764897 1.348822 1.397292 3.620439 4.902633 3.667613 4.936874 1.463315 2.482311 5.931759 4.183472 0.000000 4.779462 5.955251 4.299966 8.433340 2.459780 3.009472 5.707317 5.958338 3.971064 8.189452 2.892414 3.419741 1.422980 4.214101 5.456998 3.791541 4.868829 4.617034 0.000000 4.148128 7.139151 4.820694 8.708923 2.468640 4.067235 6.310735 6.718931 4.988198 8.788684 3.776823 4.283493 1.417358 5.091524 6.154370 2.866776 5.499374 5.511105 2.443249 0.000000 9.666610 5.206384 8.883229 4.213582 6.436646 3.727267 2.443645 2.455497 4.220646 2.439062 5.678592 4.164062 6.627926 2.461278 1.407178 6.620918 3.632732 2.823391 6.668552 7.300084 0.000000 9.263638 4.144050 8.347132 2.931886 7.035445 4.158817 3.703322 1.384683 3.640206 1.412661 6.422535 4.946537 6.949389 2.784219 2.408604 7.331117 4.745249 2.360962 6.831760 7.492975 1.401984 0.000000 3.645912 5.536681 2.931138 8.378302 3.724939 3.901531 6.721753 6.124365 3.857251 8.468285 4.259120 4.603929 2.435518 4.864883 6.237061 4.914952 6.040107 4.860012 1.382747 2.805361 7.294682 7.199974 0.000000 2.760945 6.796998 3.643579 8.667603 3.734822 4.771614 7.250784 6.875836 4.903598 9.060118 4.905663 5.283507 2.434813 5.650476 6.865448 4.251779 6.567094 5.724296 2.802638 1.389541 7.887013 7.840730 2.431653 0.000000 2.363525 5.975220 2.418558 8.470535 4.234981 4.693641 7.424857 6.566307 4.337641 8.880219 5.108535 5.415686 2.818299 5.534236 6.888387 5.111249 6.797989 5.398293 2.424159 2.426037 7.865854 7.678554 1.410528 1.404628 0.000000 5.942784 1.201267 4.460014 4.569530 6.565167 4.269282 6.246873 2.928090 1.453937 5.101926 6.438699 5.597145 5.674544 3.833968 5.006271 7.410582 6.468299 2.535142 4.934605 5.985015 5.202286 4.307450 4.455671 5.600065 4.805137 0.000000 1.379766 5.977199 1.215726 8.692301 5.695815 5.849204 8.593820 7.093549 4.828768 9.406377 6.515769 6.718553 4.278880 6.504067 7.898201 6.540037 8.083673 6.073520 3.744356 3.776304 8.727003 8.329152 2.469104 2.508535 1.462826 4.864862 0.000000 10.261702 4.549517 9.312459 1.201958 9.277155 6.473395 6.167619 2.901394 5.069871 1.442766 8.829582 7.392037 8.984165 5.139597 4.918149 9.514361 7.244943 4.237937 8.811713 9.286658 3.764132 2.532981 8.884258 9.366832 9.139593 5.073546 9.461605 0.000000 4.711586 2.407769 3.184241 5.560285 6.761830 5.043982 7.343829 4.276108 2.447768 6.437667 6.924430 6.338241 5.632059 4.903334 6.189320 7.620753 7.390402 3.755760 4.867693 5.674392 6.511043 5.657139 4.015065 4.963769 4.040755 1.494478 3.721240 6.259930 0.000000 11.613600 5.518456 10.559930 2.406547 10.702061 7.830088 7.323314 4.250670 6.399763 2.446246 10.171425 8.712965 10.432711 6.479861 6.144719 10.956831 8.472683 5.599171 10.199198 10.771698 4.879673 3.774695 10.249966 10.830526 10.544322 6.242189 10.799396 1.501804 7.427240 0.000000 7.335150 7.071056 6.797786 9.085658 2.128681 2.742548 4.441893 6.339892 5.087750 8.172119 1.120701 2.160875 2.715859 4.039638 4.762218 3.417311 3.305959 5.080179 2.579568 4.124111 6.136852 6.770549 3.906120 5.059425 4.984930 6.314961 6.321549 9.152210 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9.529656 9.231117 9.134914 0.000000 13.994988 6.364104 13.311621 2.631757 11.327323 8.616057 8.102875 5.090716 7.236034 3.336279 10.977598 9.516590 11.540665 7.290993 6.963739 11.641014 9.260801 6.405775 11.345344 12.220783 5.681531 4.633187 11.850422 12.681376 12.519312 7.211533 13.215502 2.155393 8.593384 1.100569 11.410406 11.600013 11.471692 12.727500 11.126048 10.162655 10.934217 12.548795 5.722644 11.888191 13.323440 8.191412 3.506176 9.399349 8.909127 8.680484 1.800144 0.000000 13.437818 5.528783 12.486257 2.950769 11.013527 8.162019 7.838820 4.545063 6.631859 2.983820 10.566161 9.125244 11.119960 6.848309 6.628715 11.546696 8.955520 5.869983 10.713107 11.899077 5.397646 4.236055 11.134889 12.269223 11.918946 6.497547 12.538760 2.155237 7.923714 1.105665 10.834699 11.263078 11.444658 12.638929 11.134806 9.900010 10.208518 12.371897 5.572645 11.023229 12.985812 7.627585 3.091899 8.701637 8.111262 8.219061 1.788333 1.784205 0.000000 0.994296 8.394821 2.369259 12.026284 7.403081 8.463812 11.314611 10.151049 7.763414 12.510917 8.450989 9.105847 6.028894 9.369009 10.782151 8.049017 10.543364 9.077143 5.686444 5.182906 11.736137 11.395271 4.443680 3.780566 3.249201 7.431221 1.962468 12.719118 5.974133 14.034422 8.194071 9.305047 9.128219 7.969386 7.835136 11.159192 6.588234 5.803225 12.792342 4.593537 3.395910 7.091180 13.356441 5.285939 5.958487 5.872707 14.781361 14.507711 13.897213 0.000000 0.2294357 0.0837090 0.0653338 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= 325 326 327 327 327 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19126 LenP2D= 57708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.45D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 322 322 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1401.21066705321 -1401.15901310387 0.051653949346 -1398.62831670176 2.530696402109 -1401.43721618341 -2.808899481652 -1401.70594763902 -0.268731455606 -1401.75166296465 -0.045715325638 -1401.77203989138 -0.020376926732 -1401.77409415545 -0.002054264070 -1401.77431058664 -0.000216431190 -1401.77437260098 -0.000062014339 -1401.77439051601 -0.000017915025 -1401.77441194827 -0.000021432261 -1401.77443884769 -0.000026899419 -1401.77444772024 -0.000008872552 -1401.77431151323 0.000136207012 -1401.77432202646 -0.000010513237 -1401.77431956032 0.000002466140 -1401.77432240962 -0.000002849295 -1401.77432243344 -0.000000023824 -1401.77432243581 -0.000000002364 -1401.77432243604 -0.000000000232 -1401.77432243603 0.000000000007 -1401.77432243605 -0.000000000023 -1401.77432244 23 1.396242231874e+03 -8.968502970336e+03 3.322218052339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.44096917e-02 2.46993595e+00 -5.10142304e-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 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017879779 -0.001097670 -0.027011229 0.061797924 -0.027032339 0.034432862 0.023838734 -0.037532308 0.055448763 -0.048021844 -0.043198320 -0.038082237 0.012919917 -0.000546442 -0.009370163 0.007675090 -0.019903673 -0.000149984 0.020144439 -0.001769659 -0.003397444 0.002252140 0.004708192 -0.000299480 -0.000971878 0.004233541 -0.002890740 -0.005006641 -0.003316080 0.003664088 -0.012396374 0.004611237 0.013625763 -0.000312616 0.023768482 -0.000630357 -0.003502855 0.016079897 0.004838808 -0.005734232 -0.009294768 0.001522743 -0.005749272 0.008404009 0.001802089 -0.010947224 0.001054160 0.003250690 -0.015840816 -0.004011473 0.002720725 0.003942509 0.001366409 -0.001793561 0.001388789 0.006526613 0.004259157 0.000623908 0.006158887 -0.003771488 0.004498954 0.002582671 -0.000878962 -0.004862354 -0.009430687 0.000485857 0.002056763 -0.006674353 0.007403832 -0.004612836 -0.006596463 -0.008576242 -0.001798604 -0.006577352 0.002546568 -0.052449626 0.036924697 -0.029326963 -0.016147060 0.025339777 -0.035113797 0.037349553 0.051668604 0.032425341 -0.011433924 -0.017529781 -0.000114983 0.012743809 -0.015819473 0.003430230 0.003220241 0.004843639 -0.008745401 0.001121334 -0.006080680 -0.001471127 0.000601767 0.000001173 0.002275540 0.001823641 0.001367595 0.000702927 0.003390032 -0.002697676 -0.001962362 -0.000106685 -0.000272551 -0.000030645 -0.000140640 -0.002134751 0.000452868 0.000341771 0.000598999 -0.002753008 0.003010015 0.003017208 -0.001648054 -0.000142085 -0.000821251 0.000551853 0.000549431 -0.000091475 0.000791932 0.004234403 -0.000505906 0.000134694 0.001611185 -0.002085926 0.000217265 0.000589051 0.003298162 -0.000127551 0.002539787 0.001895120 0.001040713 0.000453646 0.003297307 -0.003361745 0.002568827 0.006071357 -0.002110992 -0.002166191 0.001725624 -0.001331337 -0.000681752 0.002710422 0.003424113 0.003617629 0.002767278 0.003500428 0.061797924 0.015189770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1401.80022596908 -1401.80025483270 -0.000028863626 -1401.80025445997 0.000000372732 -1401.80025497524 -0.000000515269 -1401.80025501886 -0.000000043627 -1401.80025503049 -0.000000011622 -1401.80025503112 -0.000000000634 -1401.80025503123 -0.000000000114 -1401.80025503124 -0.000000000006 -1401.80025503 9 1.395357253597e+03 -8.797364451608e+03 3.236820568692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.85913 0.98135 0.85304 1.14686 1.23594 0.98482 0.27529 0.35880 0.35196 1.13253 0.85917 0.97393 0.85776 1.14414 1.15515 1.07609 0.42140 0.35834 0.28844 1.13255 0.85914 0.98013 0.85516 1.21854 1.13001 1.02051 0.35756 0.35655 0.28078 1.15908 0.83119 0.80752 0.71490 1.11901 1.02043 0.95459 0.31535 0.13917 0.06579 1.15971 0.83028 0.88073 0.77726 1.04917 1.06040 0.82639 0.06468 0.09487 0.27967 1.15983 0.83019 0.89374 0.78100 1.05266 1.03782 0.80650 0.05992 0.10867 0.27361 1.15968 0.83031 0.88646 0.74657 0.92759 1.15297 0.86552 -0.14223 0.22859 0.26664 1.15916 0.83104 0.82664 0.75557 0.99845 0.98010 1.14086 0.17540 0.08962 0.46808 1.15917 0.83108 0.82515 0.74353 0.96846 1.05260 1.09454 0.15806 0.26302 0.35300 1.17425 0.81413 0.72553 0.74487 0.85619 0.92015 0.88505 0.09984 0.21220 0.17351 1.17441 0.81406 0.76992 0.36579 0.92312 0.86695 0.77101 -0.11775 -0.04364 0.21730 1.17444 0.81409 0.77078 0.30999 0.81983 0.81817 0.92146 0.04276 -0.02085 -0.10153 1.17426 0.81386 0.75688 0.41322 0.87177 0.92740 0.81512 0.07748 0.05540 0.22074 1.17437 0.81397 0.77015 0.33682 0.94515 0.86307 0.77744 -0.12848 0.01222 0.21251 1.17424 0.81437 0.73333 0.71784 0.95763 0.92255 0.81133 0.21889 0.20779 0.10672 1.17441 0.81408 0.76883 0.51893 0.87457 0.96398 0.74976 0.17228 0.21348 0.21850 1.17434 0.81393 0.77338 0.29849 0.87964 0.89401 0.79314 -0.01932 0.14201 0.17876 1.17431 0.81409 0.74774 0.52079 0.86913 0.88348 0.88558 0.18765 0.11165 0.12597 1.17430 0.81408 0.74385 0.54900 0.83927 0.89543 0.90497 0.16055 0.10852 0.16813 1.17426 0.81406 0.74198 0.57628 0.92180 0.91141 0.81975 0.17581 0.08737 0.25042 1.17440 0.81417 0.77511 0.27961 0.83252 0.91728 0.79616 -0.15205 0.08421 0.21022 1.17440 0.81394 0.75130 0.59249 0.80715 0.88174 0.91482 0.15504 0.15282 0.17079 1.17441 0.81395 0.75315 0.58415 0.82341 0.87385 0.90441 0.19135 0.09350 0.13047 1.17428 0.81403 0.74953 0.43116 0.85978 0.86822 0.90745 0.09937 0.00566 -0.16746 1.17461 0.81416 0.79635 0.25472 0.90659 0.82479 0.72710 0.03553 0.10460 0.15439 1.17464 0.81385 0.80451 0.24008 0.77101 0.87611 0.79409 0.15754 0.15521 0.11881 1.17461 0.81418 0.79697 0.24404 0.88703 0.78032 0.78984 0.06317 0.12539 0.09499 1.17418 0.81427 0.72429 0.73502 0.87108 0.93737 0.93309 0.15056 0.22295 0.23002 1.17419 0.81432 0.72691 0.71369 0.86915 0.92729 0.94145 0.15194 0.21002 0.24713 0.51030 0.23457 0.51330 0.23648 0.51315 0.25451 0.51054 0.25011 0.50998 0.24187 0.51500 0.23510 0.51690 0.24515 0.51750 0.24068 0.50875 0.22609 0.51064 0.21666 0.51202 0.21691 0.47925 0.15269 0.49424 0.19414 0.50820 0.24494 0.50458 0.23377 0.50241 0.24415 0.50975 0.27996 0.50476 0.23554 0.50176 0.23486 0.47360 0.14604 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 43 44 45 46 47 48 49 50 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.449910 -0.179752 -0.266942 -0.190947 -0.127039 -0.023158 -0.003943 0.077901 -0.424920 -0.448592 -0.605713 0.258811 0.450853 -0.126119 0.222778 -0.664702 -0.468830 0.071601 -0.320388 -0.358107 -0.473146 0.268387 -0.414496 -0.342658 0.257987 0.207178 0.094148 0.229462 -0.792816 -0.776080 0.255135 0.250228 0.232337 0.239358 0.248146 0.249894 0.237948 0.241826 0.265158 0.272699 0.271072 0.368055 0.311613 0.246857 0.261645 0.253447 0.210293 0.259700 0.263378 0.380367 0.00000 2.11646234e-02 3.24917095e+00 -1.35611656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0538 8.2586 -0.3447 8.2659 -155.3402 -174.0024 -175.9793 3.3170 23.6782 1.1764 13.1004 -5.5617 -7.5386 3.3170 23.6782 1.1764 326.0004 42.9746 3.8208 -102.9765 17.2436 8.1334 -16.5175 23.0948 -30.3276 -36.6582 -12237.7572 -4970.3381 -827.9400 54.0893 628.0770 -173.4362 126.3825 84.5477 38.5795 -3225.5388 -2755.7477 -1036.0099 72.5700 173.7299 -154.1368 0 -1401.800255 5.03E-9 1.416E-5 9.7398158,-4.1350163,-5.6047995,2.4661157,17.6041517,0.8746438 C01 [X(C20H20N6O4)] 0.0211646 3.249171 -0.1356117 @ 0.000012061 -0.000011475 0.000003461 0.000010109 -0.000002471 0.000012234 -0.000001102 0.000011451 0.000018850 -0.000005368 0.000003125 0.000005029 -0.000008145 -0.000046918 -0.000018480 -0.000042332 0.000019571 0.000024860 -0.000015644 0.000015389 -0.000008779 0.000001352 -0.000006075 0.000013904 0.000002717 0.000011896 0.000044900 -0.000007999 0.000010146 -0.000010234 -0.000019476 0.000055184 0.000014906 0.000011346 -0.000034784 -0.000011327 -0.000010903 -0.000018416 -0.000010704 0.000048908 -0.000001865 -0.000009515 -0.000020152 -0.000020934 -0.000006890 -0.000013464 0.000019435 -0.000010500 0.000029339 0.000013353 -0.000026646 -0.000007285 0.000012362 -0.000045958 0.000011144 0.000010681 0.000007957 0.000006678 -0.000000542 0.000003054 0.000009206 -0.000002034 -0.000004080 0.000005421 0.000004680 0.000010467 0.000006389 -0.000007720 0.000003290 -0.000015589 -0.000000258 0.000001286 0.000011249 0.000007699 -0.000002340 -0.000000479 -0.000008072 -0.000011498 -0.000014318 -0.000021026 0.000017836 0.000011250 -0.000023621 -0.000004228 0.000011403 0.000011720 -0.000002089 -0.000004107 0.000023410 0.000000924 0.000008585 -0.000008315 -0.000015426 -0.000000361 -0.000004390 -0.000013192 0.000012643 -0.000011086 -0.000011422 0.000000635 -0.000005088 -0.000005850 -0.000001596 -0.000004057 0.000001807 -0.000006727 -0.000000369 -0.000005478 -0.000000440 0.000009621 -0.000002516 -0.000007567 0.000002486 0.000002188 -0.000003500 0.000007570 -0.000010879 -0.000004093 0.000003734 0.000006652 0.000003774 -0.000011991 0.000006885 0.000001302 0.000001128 -0.000005792 -0.000003044 0.000006820 -0.000003164 -0.000003850 -0.000000681 0.000009270 -0.000000809 -0.000002169 0.000014004 -0.000002282 -0.000006147 0.000015129 0.000003201 0.000001070 -0.000000293 0.000002054 -0.000005349 0.000002158 0.000001131 -0.000000748 0.000004086 -0.000001266 0.000004070 0.000012145 388.2517999999997 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000283578 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H20N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.2517999999997 0 1 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30445.inp" -scrdir="/scratch/" chk=000283578-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283578 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000140 0.000034 0.090247 0.024420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.705670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2763.3863776247 340 800 340 107 107 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 50 50 50 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 0 0 0 0 0 0 0 0 388.2517999999997 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.998088 0.000000 2.324184 7.041064 0.000000 11.468444 4.264313 10.940468 0.000000 6.449248 7.269459 6.546781 8.921198 0.000000 7.640676 5.034776 7.102097 6.355236 2.948537 0.000000 10.472023 6.762820 9.911855 6.427604 4.876328 2.866094 0.000000 9.525410 2.959523 8.753577 2.940226 6.481184 3.675823 4.249668 0.000000 7.132386 2.363457 6.400108 4.824298 4.966583 2.724716 4.860970 2.402698 0.000000 11.889643 4.810585 11.092870 2.353411 8.396998 5.555946 4.893536 2.369322 4.771993 0.000000 7.543589 7.311481 7.258287 8.747891 1.469647 2.470858 3.849094 6.132203 4.984666 7.846816 0.000000 8.230996 6.375921 7.790544 7.376023 2.519661 1.352930 2.457954 4.778834 4.077541 6.351287 1.527727 0.000000 5.089088 6.786650 5.170621 9.052813 1.397370 3.349393 5.810566 6.592993 4.665991 8.731661 2.511814 3.400719 0.000000 8.598346 4.430361 7.961045 5.132970 4.264704 1.370053 2.452518 2.449787 2.408661 4.188244 3.726700 2.329767 4.656177 0.000000 9.993071 5.449500 9.353772 5.155017 5.097032 2.463456 1.393681 2.856227 3.726759 3.723163 4.296416 2.768876 5.761961 1.441949 0.000000 7.060378 8.073552 7.560784 9.224706 1.472280 3.829920 5.284428 7.098066 5.784606 8.861172 2.513069 3.312828 2.488026 4.962003 5.615310 0.000000 9.666771 7.111237 9.199150 7.380142 3.732942 2.419420 1.348663 4.984478 4.954496 6.043859 2.593382 1.438721 4.783249 2.710759 2.331963 4.201387 0.000000 8.399835 3.023642 7.676854 4.116657 5.197361 2.443766 3.768416 1.339951 1.395572 3.600439 4.913755 3.670045 5.261345 1.459228 2.489845 5.908966 4.169112 0.000000 4.862484 6.162195 4.313439 8.931429 2.478974 3.307099 5.942638 6.288933 4.228103 8.500425 2.948119 3.609427 1.435465 4.532279 5.739238 3.817310 5.024526 4.963890 0.000000 4.194410 7.302184 4.893768 9.646986 2.456052 4.526888 7.013248 7.439157 5.378278 9.632625 3.819701 4.684281 1.434190 5.734064 6.892979 2.868697 6.028605 6.148113 2.454450 0.000000 10.994336 5.386543 10.291478 4.190311 6.461590 3.734716 2.454764 2.468062 4.210938 2.440353 5.714980 4.187344 7.054261 2.464396 1.420784 6.913977 3.652263 2.817747 6.969299 8.116980 0.000000 10.726839 4.280619 9.970481 2.954897 6.991619 4.141803 3.714165 1.379801 3.644277 1.415765 6.439627 4.954283 7.345573 2.773183 2.422819 7.503124 4.752242 2.337368 7.141532 8.290653 1.408575 0.000000 3.717089 6.137688 2.914161 9.421517 3.751885 4.436962 7.184714 6.892637 4.617639 9.199941 4.346660 4.940934 2.465933 5.510311 6.821970 4.950698 6.356792 5.630560 1.400067 2.818167 7.941637 7.913093 0.000000 2.791774 7.270202 3.714989 10.093526 3.740761 5.402408 8.088141 7.946758 5.680279 10.245958 4.979537 5.770186 2.469539 6.527829 7.811254 4.269779 7.173981 6.689276 2.823034 1.402671 8.958352 8.955190 2.441278 0.000000 2.404002 6.718952 2.440241 10.001549 4.269213 5.388371 8.187517 7.713703 5.350803 10.063277 5.216015 5.901173 2.872069 6.452683 7.802939 5.158748 7.339379 6.475912 2.458584 2.455694 8.901095 8.801979 1.422315 1.419536 0.000000 6.949403 1.253029 6.101595 4.881014 6.100678 4.111201 6.226149 3.043184 1.421009 5.261122 6.252615 5.459404 5.555148 3.786387 5.021413 6.926986 6.365428 2.553388 4.969132 6.051208 5.277773 4.417120 4.971710 6.042692 5.538377 0.000000 1.411775 7.119207 1.259271 10.738801 5.742208 6.658925 9.495785 8.586187 6.186025 10.953741 6.648096 7.276373 4.344937 7.613732 9.007201 6.604382 8.712127 7.437518 3.789287 3.820572 10.015685 9.771862 2.492937 2.539660 1.473494 6.055616 0.000000 12.150831 4.730119 11.446796 1.253564 9.216219 6.467384 6.126469 2.961140 5.204039 1.418691 8.842883 7.390680 9.437599 5.141947 4.902007 9.605526 7.215914 4.274289 9.232226 10.185941 3.713528 2.528466 9.800719 10.694464 10.529131 5.388669 11.311454 0.000000 5.554541 2.451880 4.808859 6.218583 6.019966 4.729386 7.236810 4.513844 2.453298 6.768263 6.458075 6.002252 5.168858 4.802309 6.169732 6.852758 7.130983 3.816916 4.553289 5.374293 6.626445 5.876076 4.183665 5.054672 4.460898 1.528184 4.752286 6.843097 0.000000 13.511692 5.809278 12.703557 2.450159 10.688856 7.884367 7.329735 4.351412 6.589455 2.463444 10.244568 8.769761 10.909217 6.538765 6.179650 11.103214 8.498068 5.688492 10.636071 11.682189 4.878289 3.820763 11.167034 12.157508 11.928432 6.638770 12.649820 1.527359 8.089144 0.000000 7.342244 7.385377 6.790728 9.224377 2.109624 2.883738 4.389194 6.451057 5.169796 8.225507 1.106056 2.162392 2.649738 4.131945 4.771457 3.396503 3.194972 5.216377 2.596041 4.038875 6.162633 6.827612 3.920766 4.993602 4.969587 6.336396 6.321642 9.258661 6.469846 10.613127 0.000000 8.379180 8.331666 8.202314 9.453518 2.106069 3.364763 4.005864 6.926055 5.993687 8.441665 1.106146 2.155375 3.341715 4.479978 4.762678 2.630070 2.660062 5.783312 3.932755 4.501341 6.168696 7.063918 5.311245 5.747067 6.107692 7.300828 7.550539 9.495871 7.544751 10.873347 1.766110 0.000000 8.142734 8.465888 8.539298 9.174493 2.110753 3.899966 4.714247 7.106434 6.138001 8.638043 2.527132 3.111945 3.388427 4.891641 5.263706 1.101744 3.637799 6.010010 4.578730 3.952866 6.547419 7.307832 5.824912 5.352847 6.172917 7.392933 7.633293 9.462361 7.519668 10.927178 3.551367 2.282190 0.000000 6.978914 9.000115 7.696305 10.290548 2.146209 4.860417 6.299799 8.176982 6.748061 9.968090 3.238653 4.290122 2.875096 6.042009 6.699385 1.108111 5.151185 6.966514 4.257376 2.898565 8.011611 8.608439 5.254361 4.240298 5.273242 7.817641 6.666490 10.699762 7.588325 12.201707 3.944753 3.172135 1.787879 0.000000 6.853210 7.626660 7.520251 8.650111 2.141717 3.906634 5.504572 6.762490 5.440526 8.549654 3.275188 3.715775 2.776255 4.881977 5.622102 1.106787 4.618951 5.631537 4.107487 2.826993 6.804662 7.243402 5.091697 4.136018 5.128506 6.499167 6.512547 9.152735 6.393526 10.670423 4.178053 3.571710 1.783597 1.795959 0.000000 10.259562 8.200972 9.859021 8.371788 4.033176 3.406221 2.082041 6.056716 6.022770 6.963946 2.815258 2.202372 5.234066 3.807672 3.318400 4.343113 1.097011 5.266106 5.585901 6.459902 4.531059 5.732303 6.964427 7.681802 7.924564 7.432926 9.333729 8.168286 8.135251 9.405604 3.395953 2.432573 3.600243 5.147677 4.934264 0.000000 5.823684 5.982176 4.953480 8.641484 2.742961 2.832491 5.279578 5.844160 4.019055 7.951322 2.625984 3.079596 2.200747 4.003253 5.111397 4.197380 4.407428 4.551987 1.092813 3.454444 6.342722 6.593148 2.150385 3.914671 3.436663 4.880983 4.642511 8.799945 4.754615 10.151527 2.037462 3.635728 4.742357 4.769076 4.597996 4.988966 0.000000 4.811670 7.987429 5.838584 9.964968 2.703260 5.028286 7.270586 7.931741 6.024932 10.029379 4.168823 5.048724 2.198273 6.194872 7.244549 2.512666 6.272484 6.682656 3.454603 1.093004 8.462320 8.701108 3.910961 2.152642 3.434737 6.754001 4.690251 10.552721 6.132366 12.070896 4.595905 4.654575 3.602254 2.306096 2.327859 6.610719 4.375789 0.000000 12.034602 6.394831 11.343252 4.663591 7.209346 4.632314 2.697921 3.457780 5.303586 2.713350 6.366408 4.857868 7.926447 3.456934 2.178746 7.565841 4.032553 3.910030 7.899556 9.012634 1.092931 2.198890 8.932099 9.923151 9.909009 6.352463 11.057109 4.007835 7.715555 4.943548 6.840854 6.666719 7.066187 8.645000 7.503849 4.720750 7.237662 9.299213 0.000000 4.061949 5.987613 2.583383 9.561516 4.645859 4.875475 7.553920 6.987752 4.762549 9.267452 4.999728 5.459971 3.461192 5.812868 7.114335 5.934266 6.817328 5.804665 2.171132 3.913671 8.150572 8.040571 1.095635 3.428342 2.169377 4.935716 2.673996 9.870817 4.159898 11.158429 4.409253 5.980214 6.742448 6.280568 6.102613 7.460317 2.480045 5.006351 9.149520 0.000000 2.428614 7.927941 4.020518 10.710391 4.621572 6.368619 9.022912 8.750241 6.488812 11.042511 5.946641 6.743083 3.459499 7.447262 8.729602 4.898271 8.121630 7.537502 3.916889 2.167910 9.840357 9.787368 3.431411 1.093878 2.172170 6.733251 2.762046 11.398658 5.625943 12.864691 6.025149 6.646638 5.999105 4.719703 4.640827 8.610199 5.008355 2.474766 10.805528 4.327905 0.000000 6.390728 3.245916 5.755211 5.742692 4.025541 2.193341 4.781384 3.260749 1.030386 5.602696 4.166970 3.493185 3.641759 2.435328 3.872834 4.921478 4.593047 2.025180 3.234485 4.386543 4.660161 4.360858 3.712107 4.741374 4.461584 2.105415 5.430412 6.128187 2.540278 7.544512 4.336854 5.217951 5.371957 5.837380 4.643321 5.599008 3.124493 5.075658 5.733802 3.996714 5.604375 0.000000 12.727877 5.679368 11.851535 3.220398 8.963253 6.106951 5.021974 3.225011 5.598953 1.021822 8.274851 6.757760 9.382509 4.746522 4.030950 9.442543 6.266654 4.364999 9.127531 10.364838 2.645829 2.083179 9.884536 11.027990 10.824035 6.139968 11.743085 2.092025 7.657789 2.559763 8.620061 8.787941 9.133070 10.549196 9.213348 7.096700 8.492983 10.765272 2.545558 9.918379 11.863428 6.384063 0.000000 4.784779 3.314142 3.957770 6.986234 5.227191 4.304833 7.014185 4.935570 2.607422 7.277476 5.710353 5.467871 4.254486 4.676804 6.104228 6.171990 6.716229 3.988283 3.533521 4.494429 6.777496 6.232300 3.080498 4.137688 3.435383 2.212049 3.843684 7.531397 1.104485 8.829375 5.630336 6.807259 6.906784 6.837105 5.831556 7.653861 3.814918 5.352815 7.867885 3.093105 4.812323 2.266814 8.115880 0.000000 5.714511 2.618380 4.728404 6.698497 6.987337 5.691193 8.147180 5.178771 3.341767 7.314455 7.391727 6.960692 6.051723 5.711957 7.042254 7.880118 8.077667 4.643247 5.290817 6.213851 7.404732 6.551986 4.703860 5.711324 4.936784 2.153298 4.920844 7.297342 1.100263 8.413530 7.298494 8.491038 8.571886 8.575985 7.447828 9.085028 5.464051 7.020626 8.483696 4.463016 6.215168 3.529074 8.181212 1.799289 0.000000 5.430037 2.982401 5.144889 6.220304 6.148851 5.113308 7.599877 4.881862 2.943403 7.077701 6.777468 6.357105 5.311736 5.198360 6.545489 6.769792 7.485377 4.232067 4.967968 5.273840 6.984344 6.220844 4.619601 4.938556 4.602990 2.161469 4.885421 7.013763 1.106236 8.298653 6.933505 7.826132 7.472571 7.466829 6.155283 8.475368 5.339504 5.883170 8.057237 4.798342 5.340140 2.987597 8.027673 1.786904 1.784641 0.000000 14.226650 6.614358 13.367970 3.324879 10.996308 8.159357 7.227280 4.828003 7.176511 2.605795 10.423845 8.914765 11.324550 6.790855 6.211579 11.408349 8.475253 6.134545 11.058644 12.187353 4.825778 4.018867 11.682131 12.745841 12.523807 7.375345 13.313356 2.212814 8.867645 1.105156 10.786621 10.970852 11.137924 12.515025 11.052706 9.305465 10.494895 12.566977 4.660745 11.670943 13.501313 8.085687 2.258345 9.529656 9.231117 9.134914 0.000000 13.994988 6.364104 13.311621 2.631757 11.327323 8.616058 8.102876 5.090716 7.236035 3.336279 10.977598 9.516591 11.540665 7.290993 6.963739 11.641015 9.260801 6.405775 11.345345 12.220783 5.681531 4.633187 11.850423 12.681377 12.519313 7.211533 13.215503 2.155393 8.593384 1.100570 11.410407 11.600013 11.471693 12.727500 11.126049 10.162656 10.934218 12.548795 5.722644 11.888192 13.323440 8.191413 3.506176 9.399349 8.909128 8.680484 1.800144 0.000000 13.437818 5.528783 12.486257 2.950769 11.013526 8.162019 7.838820 4.545063 6.631858 2.983819 10.566160 9.125243 11.119960 6.848308 6.628714 11.546696 8.955520 5.869983 10.713107 11.899077 5.397646 4.236054 11.134889 12.269223 11.918945 6.497547 12.538760 2.155237 7.923714 1.105665 10.834699 11.263077 11.444658 12.638928 11.134806 9.900010 10.208518 12.371897 5.572644 11.023229 12.985812 7.627585 3.091898 8.701636 8.111262 8.219061 1.788332 1.784205 0.000000 0.994296 8.394821 2.369258 12.026284 7.403082 8.463812 11.314611 10.151048 7.763414 12.510916 8.450989 9.105848 6.028895 9.369009 10.782150 8.049018 10.543364 9.077142 5.686444 5.182907 11.736137 11.395270 4.443680 3.780566 3.249202 7.431221 1.962468 12.719118 5.974133 14.034421 8.194071 9.305047 9.128219 7.969386 7.835136 11.159193 6.588233 5.803225 12.792341 4.593536 3.395910 7.091180 13.356441 5.285939 5.958486 5.872707 14.781361 14.507711 13.897212 0.000000 C20H20N6O4 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 0 0 0 0 0 0 0 0 388.2517999999997 AuxInfo=1/0/N:30,29,16,23,24,19,20,21,17,11,28,26,25,12,13,15,22,14,18,27,7,10,9,6,8,5,4,2,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2,25.2,27.1,28.1,30.1/rA:50OO1O1O1NN2N2N2NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s5;s6;s7s14;s5;s7s12;s8s9s14;s13;s13;s15;s8s10s21;s19;s20;s23s24;s2s9;s1s3s25;s4s10;s26;s28;s11;s11;s16;s16;s16;s17;s19;s20;s21;s23;s24;s9;s10;s29;s29;s29;s30;s30;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294357 0.0837090 0.0653338 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= 24310 NPrTT= 125940 LenC2= 19126 LenP2D= 57708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.45D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 322 322 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1401.21795642213 -1401.13442958445 0.083526837679 -1398.86979309622 2.264636488229 -1401.42060384551 -2.550810749293 -1401.71946560828 -0.298861762762 -1401.76773168936 -0.048266081087 -1401.79602116889 -0.028289479527 -1401.79955016242 -0.003528993534 -1401.80018908972 -0.000638927298 -1401.80027090613 -0.000081816412 -1401.80028381711 -0.000012910979 -1401.80029604470 -0.000012227584 -1401.80030946478 -0.000013420085 -1401.80031826738 -0.000008802596 -1401.80013607606 0.000182191323 -1401.80014461453 -0.000008538476 -1401.80014096593 0.000003648604 -1401.80014511620 -0.000004150266 -1401.80014524502 -0.000000128829 -1401.80014524728 -0.000000002256 -1401.80014524742 -0.000000000140 -1401.80014524752 -0.000000000100 -1401.80014524745 0.000000000067 -1401.80014525 23 1.395357793297e+03 -8.797365448831e+03 3.236821132662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 1.32D+03 2.00D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 4.72D+02 2.73D+00. 150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 2.20D+00 1.54D-01. 150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.24D-03 2.61D-03. 124 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.92D-07 3.62D-05. 18 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 2.09D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 4.14D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 745 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.247 -20.012 360.950 7.694 0.210 179.506 663.558 -49.448 814.789 26.370 2.540 365.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11917.300S 2018-03-27T08:28:38.000+02:00 -18.79907 -18.75213 -18.74082 -18.73900 -14.04973 -14.04629 -14.04615 -14.04436 -14.03996 -14.01143 -10.02571 -10.01252 -10.00986 -10.00557 -10.00307 -9.98176 -9.97907 -9.97612 -9.97480 -9.97184 -9.96867 -9.94957 -9.92757 -9.91892 -9.91824 -9.91805 -9.91481 -9.91392 -9.90681 -9.89707 -1.00196 -0.95827 -0.95498 -0.93733 -0.92080 -0.90830 -0.89450 -0.87655 -0.85942 -0.83442 -0.78643 -0.76268 -0.72770 -0.70931 -0.70122 -0.68547 -0.68221 -0.66416 -0.64966 -0.63723 -0.61854 -0.59710 -0.57862 -0.56483 -0.55658 -0.55078 -0.52693 -0.51913 -0.51011 -0.50031 -0.48617 -0.47355 -0.46795 -0.45706 -0.44975 -0.44116 -0.43151 -0.42518 -0.41830 -0.41728 -0.41456 -0.40510 -0.40247 -0.40052 -0.39832 -0.39216 -0.38959 -0.38778 -0.38384 -0.38177 -0.37151 -0.36483 -0.36214 -0.35612 -0.35371 -0.34773 -0.34407 -0.34303 -0.33749 -0.32914 -0.32339 -0.31638 -0.30671 -0.28484 -0.28056 -0.27924 -0.27363 -0.26230 -0.23948 -0.23872 -0.23471 -0.22582 -0.22372 -0.21029 -0.20378 -0.19123 -0.18744 -0.12985 -0.08837 -0.07638 -0.06098 -0.04751 -0.03585 -0.00604 0.00845 0.01310 0.04285 0.04735 0.05506 0.05932 0.06609 0.07884 0.08823 0.09084 0.09229 0.09572 0.10274 0.10423 0.11111 0.11395 0.11846 0.12248 0.12948 0.13521 0.13859 0.14191 0.14671 0.14763 0.15052 0.15634 0.15868 0.16398 0.16874 0.16975 0.17995 0.18234 0.18822 0.19578 0.19774 0.19993 0.20450 0.20773 0.21400 0.21978 0.22723 0.23004 0.23602 0.23776 0.24497 0.24761 0.25183 0.25746 0.26101 0.26129 0.26940 0.27283 0.27671 0.27829 0.28554 0.28794 0.29185 0.29436 0.29787 0.30590 0.30695 0.30961 0.31508 0.31849 0.32799 0.33065 0.33911 0.33930 0.34215 0.35018 0.35500 0.36142 0.36414 0.36685 0.37105 0.37958 0.38510 0.38557 0.39157 0.39426 0.39871 0.40234 0.40428 0.41363 0.41631 0.42075 0.42595 0.42798 0.43622 0.44050 0.44455 0.45998 0.46213 0.46594 0.48067 0.48180 0.48742 0.49196 0.49759 0.51130 0.51404 0.51715 0.51859 0.52708 0.53947 0.54005 0.55318 0.56480 0.58054 0.58322 0.59359 0.59807 0.60538 0.61320 0.61753 0.63309 0.63426 0.64030 0.65066 0.65264 0.65864 0.66260 0.67375 0.68523 0.69304 0.69878 0.70660 0.71003 0.74439 0.74797 0.75710 0.77978 0.78103 0.79516 0.80178 0.80859 0.81677 0.82765 0.83320 0.83722 0.84477 0.84706 0.85428 0.86079 0.87879 0.89435 0.90178 0.91988 0.92253 0.93342 0.93643 0.94841 0.95871 0.96816 0.97756 0.98139 0.99350 0.99912 1.00981 1.02114 1.04541 1.04927 1.05767 1.06690 1.07510 1.07860 1.08495 1.09904 1.10767 1.11431 1.11601 1.12966 1.14931 1.15352 1.17872 1.19934 1.21458 1.23299 1.24697 1.26355 1.28231 1.31683 1.32752 1.34647 1.37042 1.41080 1.44307 1.49087 1.49971 1.52911 1.54969 1.56011 1.59263 1.64268 1.68812 1.73677 22.26698 22.30006 22.38750 22.40676 22.41500 22.48628 22.49581 22.52953 22.56859 22.57036 22.58131 22.58992 22.60095 22.62516 22.62530 22.65107 22.66448 22.71837 22.73792 22.77584 31.46169 31.50646 31.50884 31.53777 31.54017 31.56572 41.47105 41.53373 41.54654 41.55679 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 43 44 45 46 47 48 49 50 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.449915 -0.179775 -0.266937 -0.190955 -0.126939 -0.023232 -0.003982 0.077795 -0.425005 -0.448626 -0.605621 0.258868 0.450718 -0.126113 0.222717 -0.664739 -0.468855 0.071795 -0.320296 -0.358006 -0.473136 0.268487 -0.414531 -0.342677 0.258057 0.207231 0.094101 0.229473 -0.792825 -0.776072 0.255074 0.250214 0.232339 0.239355 0.248140 0.249898 0.237878 0.241795 0.265151 0.272692 0.271075 0.368065 0.311621 0.246855 0.261653 0.253445 0.210296 0.259701 0.263375 0.380373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C -0.069542 -0.179775 -0.266937 -0.190955 -0.126939 -0.023232 -0.003982 0.077795 -0.056940 -0.137005 -0.100333 0.258868 0.450718 -0.126113 0.222717 0.055094 -0.218957 0.071795 -0.082418 -0.116211 -0.207984 0.268487 -0.141840 -0.071603 0.258057 0.207231 0.094101 0.229473 -0.030872 -0.042700 0.00000 -1.76239784e-01 3.24702723e+00 4.02923455e-02 3.95247069e+02 -2.00124189e+01 3.60949885e+02 7.69384029e+00 2.10026737e-01 1.79506121e+02 -10.4464 -3.7177 -0.0002 0.0004 0.0009 3.0601 7.6301 14.2365 24.3570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8133 14.1093 24.2993 36.8969 47.8095 53.0534 61.5313 62.7285 68.5790 71.6543 75.1000 83.6356 86.6963 98.1337 115.4535 148.2332 162.8009 175.7921 180.4870 190.3028 219.7213 245.6867 263.3646 273.5384 281.5474 306.9962 319.6679 337.9256 365.5560 372.5774 418.6393 446.8966 451.6499 465.7375 472.4093 489.9285 504.8961 509.5550 526.2988 531.6172 543.9437 551.0214 560.6141 570.2358 575.9442 578.6213 614.3337 630.3884 649.8525 666.9438 681.0800 685.5161 719.3825 742.4666 753.6398 755.7018 776.6617 789.5861 809.1271 815.1838 834.5947 836.5610 855.5788 866.0260 910.5546 918.0199 942.2096 955.5954 960.4305 976.8881 982.5287 983.9169 986.2382 991.8183 1016.5313 1029.8305 1034.6688 1036.2701 1095.5259 1103.6513 1108.4097 1132.2620 1149.1469 1153.9092 1197.0374 1207.2400 1210.4048 1213.2425 1220.2752 1245.6622 1261.6154 1276.1558 1316.3493 1322.6126 1324.3367 1350.4498 1366.8663 1375.5590 1382.1696 1383.1375 1384.5286 1395.0515 1414.4657 1440.5093 1442.6283 1446.4216 1449.0945 1449.7332 1466.0991 1468.3285 1470.9574 1474.4000 1480.0915 1498.6528 1500.8443 1510.7171 1526.0652 1548.4130 1556.7028 1581.6743 1625.6864 1637.8746 1656.6815 1660.0148 2957.8925 2990.2865 2991.2618 2992.9455 3031.8692 3043.0039 3078.0009 3078.4080 3098.9559 3119.7772 3124.1267 3128.1360 3143.2426 3158.2277 3169.4702 3169.5925 3179.4167 3423.4525 3534.2077 3546.2508 5.9843 7.3157 5.1529 6.1268 5.9019 4.5820 3.9157 2.1473 3.6329 2.1631 2.5540 3.4350 1.1929 5.0409 4.6825 5.6678 5.7115 1.7852 4.3084 2.7138 5.0781 5.7623 5.8033 5.5539 5.7614 3.7615 4.4278 4.6322 4.4781 5.1338 2.9908 4.9814 4.0237 5.4848 3.6274 4.9548 2.8995 3.1206 5.3738 1.9865 2.9547 2.6745 3.9916 3.5811 3.0180 1.2303 5.9017 7.1279 7.4249 4.5254 3.5786 4.5621 5.4391 4.9102 5.1082 4.8780 5.6022 1.3035 2.6262 1.3311 1.9217 4.3358 2.6635 4.0656 2.1224 3.0012 2.1980 5.3797 2.3535 1.3509 1.3828 1.9367 2.6435 2.6937 2.7904 3.0542 1.6803 1.8621 3.9248 1.8430 1.3278 1.4429 2.2509 1.5591 2.5885 2.5489 1.5028 1.5430 2.4043 2.6146 6.6275 1.7948 1.4097 2.3175 2.7252 1.7709 4.6726 3.7372 2.3596 1.3424 1.4140 2.5075 2.9470 2.9360 2.5801 1.1703 1.1232 1.5447 1.2914 1.1115 1.0769 1.6057 1.1608 1.4057 1.7733 3.8027 2.6719 5.8936 7.0376 5.4282 6.3087 7.9841 7.0752 6.4548 1.0376 1.0377 1.0380 1.0600 1.1003 1.1018 1.0979 1.0984 1.0971 1.0916 1.0986 1.0988 1.0886 1.0872 1.0941 1.0940 1.0963 1.0765 1.0641 1.0769 0.0002 0.0009 0.0018 0.0049 0.0079 0.0076 0.0087 0.0050 0.0101 0.0065 0.0085 0.0142 0.0053 0.0286 0.0368 0.0734 0.0892 0.0325 0.0827 0.0579 0.1444 0.2049 0.2372 0.2448 0.2691 0.2089 0.2666 0.3117 0.3526 0.4199 0.3088 0.5862 0.4836 0.7010 0.4770 0.7007 0.4355 0.4774 0.8770 0.3308 0.5151 0.4784 0.7391 0.6861 0.5898 0.2427 1.3123 1.6689 1.8474 1.1860 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