Gaussian 09 GINC-KIMIK2074 CBGUSER 000263148 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3743.inp" -scrdir="/scratch/" chk=000263148.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263148 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 14 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 2 10 11 3 4 5 7 8 18 6 19 20 12 13 9 21 22 23 24 25 26 27 28 14 29 30 31 32 33 34 35 36 15 37 16 38 39 40 41 17 42 17 43 44 1.5252 1.4959 1.495 1.5763 1.5573 1.5369 1.5324 1.5334 1.126 1.531 1.11 1.1125 1.4044 1.4054 1.5356 1.1125 1.1071 1.0952 1.0949 1.1011 1.0989 1.0954 1.0939 1.5273 1.1076 1.1073 1.1009 1.1017 1.1034 1.1034 1.1021 1.1008 1.3977 1.0903 1.3971 1.0905 1.0959 1.0955 1.0961 1.3973 1.0885 1.3976 1.0884 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 6 6 19 2 2 12 4 4 4 9 9 21 3 3 3 23 23 24 3 3 3 26 26 27 6 6 6 14 14 29 1 1 1 31 31 32 1 1 1 34 34 35 5 5 15 5 5 16 9 9 9 39 39 40 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 3 4 5 4 5 5 7 8 18 8 18 18 6 19 20 19 20 20 12 13 13 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 39 40 41 40 41 41 17 42 42 17 43 43 16 44 44 113.4772 114.0518 107.975 107.1703 105.5402 109.336 110.7544 111.3218 112.4115 113.7856 112.0996 106.7711 109.878 106.8259 107.0706 116.0562 108.05 109.159 109.5431 108.8726 104.5408 121.0211 120.7789 118.0875 111.2598 109.861 110.7522 109.5709 109.9083 105.3175 112.5516 110.7109 111.601 107.6546 106.9592 107.0955 111.1031 111.95 111.1205 107.0136 107.899 107.5435 111.6209 109.8954 109.9807 109.7047 109.6326 105.8428 114.6256 108.3532 109.9646 108.4632 108.1363 107.0283 110.1429 108.1765 114.6771 106.9544 108.2739 108.332 120.9906 120.1689 118.8404 121.0292 120.068 118.9024 111.6116 111.2085 111.5763 107.4252 107.3338 107.4573 120.2917 119.744 119.9643 120.249 119.7899 119.9611 119.3432 120.3375 120.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 2 2 2 19 19 19 20 20 20 2 2 13 13 2 2 12 12 4 4 4 21 21 21 22 22 22 6 6 6 29 29 29 30 30 30 5 5 37 37 5 5 38 38 12 12 42 42 13 13 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 4 5 3 4 5 31 32 33 31 32 33 34 35 36 34 35 36 7 8 18 7 8 18 7 8 18 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 21 22 9 21 22 9 21 22 15 37 15 37 16 38 16 38 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15 44 -179.0984 -61.0064 60.1219 56.6871 174.7791 -64.0926 -68.6645 170.0626 53.3971 58.785 -62.488 -179.1534 -51.9814 -168.5552 70.4362 -179.0986 64.3276 -56.681 -173.8725 60.6761 -56.2776 71.4846 -53.9668 -170.9206 -54.3597 -179.811 63.2352 177.6918 -58.8742 54.2528 -66.6464 56.7875 169.9145 58.5856 -177.9805 -64.8534 -90.91 85.1599 150.8731 -33.057 25.9519 -157.9782 46.0235 166.5597 -74.2497 172.6464 -66.8173 52.3733 -71.5397 48.9966 168.1872 -50.0494 69.5333 -170.1973 -177.6162 -58.0335 62.2359 66.7245 -173.6928 -53.4234 -169.5155 68.9703 -46.9572 67.8319 -53.6824 -169.6098 -45.9274 -167.4416 76.6309 177.2436 -2.8888 1.0707 -179.0617 -177.2158 3.0342 -1.0333 179.2168 -178.4382 -56.4901 59.6461 -56.755 65.1931 -178.6707 58.5183 -179.5335 -63.3974 60.5056 -179.5451 -59.5788 -61.5525 58.3968 178.3631 -177.3782 -57.4289 62.5374 -0.4797 179.5768 179.6509 -0.2926 0.4036 -179.6442 -179.8436 0.1086 -0.1782 179.9107 179.7651 -0.146 0.2157 -179.8732 -179.7365 0.1746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 11547 LenP2D= 37626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.44D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00294 0.00323 0.00324 0.00338 0.00405 0.00426 0.00504 0.00544 0.01036 0.01276 0.01658 0.01829 0.02034 0.02091 0.02105 0.02122 0.02123 0.02124 0.02125 0.02282 0.02990 0.03446 0.03484 0.03591 0.04650 0.04796 0.04807 0.04995 0.05220 0.05310 0.05464 0.05477 0.05557 0.05571 0.05648 0.05914 0.06535 0.06648 0.07231 0.07349 0.07354 0.08219 0.08398 0.08931 0.09435 0.12054 0.12249 0.13006 0.15650 0.15786 0.15876 0.15967 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16020 0.16042 0.16073 0.16122 0.16170 0.17157 0.18120 0.18822 0.19263 0.20767 0.21750 0.21991 0.22002 0.22631 0.23590 0.25600 0.26541 0.27237 0.28532 0.28918 0.29179 0.29388 0.29660 0.29744 0.30809 0.31802 0.31857 0.32236 0.32566 0.32747 0.32849 0.32863 0.32947 0.33074 0.33129 0.33238 0.33360 0.33459 0.33517 0.33705 0.33784 0.34005 0.34132 0.34157 0.34190 0.34230 0.34345 0.34496 0.34740 0.34875 0.34944 0.34996 0.35116 0.37547 0.40497 0.41352 0.41586 0.42877 0.45130 0.45342 0.46067 0.46299 RFO step: Lambda=-1.46481906D-06. 1 2 3 0.00172830 0.00000163 0.00000000 0.00000127 0.00000019 0.00000019 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 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 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 2.91325 2.80558 2.80208 2.99452 2.95471 2.94243 2.93198 2.92448 2.09138 2.92716 2.08822 2.08751 2.68866 2.69196 2.92354 2.09115 2.09208 2.08506 2.09150 2.08163 2.08600 2.09010 2.09074 2.91670 2.09693 2.09820 2.10890 2.08784 2.08008 2.08193 2.08834 2.10897 2.67013 2.06874 2.66733 2.06886 2.09108 2.08932 2.09081 2.66913 2.07177 2.67075 2.07162 2.07059 2.02432 2.04126 1.90701 1.87040 1.84939 1.89242 1.93746 1.94918 1.95941 2.02306 1.95679 1.85550 1.92720 1.83099 1.85656 2.06756 1.86667 1.90181 1.91922 1.85877 1.83697 2.12801 2.11329 2.03691 1.94871 1.93104 1.92678 1.89041 1.90429 1.86004 1.95905 1.90281 1.96097 1.88149 1.88592 1.86991 1.93404 1.94439 1.92456 1.88760 1.89975 1.87168 1.97184 1.90782 1.90409 1.91338 1.91040 1.85247 1.98775 1.88666 1.94535 1.87986 1.89360 1.86566 1.94568 1.88516 1.99220 1.86505 1.89306 1.87731 2.12538 2.09562 2.06212 2.12697 2.09218 2.06388 1.93681 1.94736 1.93648 1.88099 1.87714 1.88226 2.10237 2.08584 2.09497 2.10090 2.08632 2.09596 2.07383 2.10456 2.10479 -3.03822 -0.96835 1.13845 0.95384 3.02372 -1.15267 -1.09341 3.10146 1.05607 1.25915 -0.82916 -2.87456 -1.01658 -3.06051 1.13582 2.92261 0.87868 -1.20817 -2.98365 1.06489 -0.95702 1.28763 -0.94702 -2.96893 -0.91353 3.13500 1.11310 -3.12809 -0.94927 1.02818 -1.10316 1.07566 3.05310 1.09231 -3.01206 -1.03461 -1.60373 1.42733 2.62250 -0.62962 0.43343 -2.81869 0.80000 2.88335 -1.32973 3.04915 -1.15069 0.91943 -1.24036 0.84299 2.91310 -0.81657 1.28591 -2.92114 -3.10107 -0.99860 1.07754 1.20470 -2.97601 -0.89988 -2.76516 1.41114 -0.64356 1.36513 -0.74177 -2.79647 -0.61662 -2.72351 1.50498 3.04214 -0.11251 0.00649 3.13502 -3.04178 0.11928 -0.00517 -3.12730 -3.07784 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-0.00020 -0.00018 -0.00018 -0.00018 -0.00018 -0.00019 -0.00018 0.00012 0.00017 0.00024 0.00002 0.00007 0.00015 0.00008 0.00013 0.00021 0.00023 0.00027 0.00029 0.00033 0.00003 0.00000 0.00024 0.00020 0.00006 -0.00008 0.00002 -0.00012 -0.00019 -0.00005 -0.00015 -0.00002 -0.00003 -0.00013 -0.00001 0.00058 0.00006 -0.00030 0.00008 -0.00002 -0.00007 0.00006 0.00000 0.00003 -0.00005 -0.00009 -0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00007 0.00004 -0.00005 0.00000 0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00000 0.00007 0.00000 0.00000 -0.00016 0.00024 -0.00072 0.00035 -0.00007 -0.00034 0.00065 0.00052 -0.00110 0.00040 0.00019 -0.00019 0.00000 -0.00020 -0.00031 0.00033 0.00001 -0.00035 0.00018 -0.00030 0.00010 -0.00061 0.00038 0.00026 0.00012 -0.00021 0.00019 -0.00014 0.00004 0.00000 0.00011 0.00007 0.00001 -0.00007 -0.00008 -0.00005 -0.00012 0.00015 -0.00001 0.00018 -0.00016 -0.00003 -0.00008 -0.00001 0.00003 -0.00003 0.00010 -0.00001 -0.00015 -0.00010 0.00015 0.00002 0.00010 -0.00002 0.00014 -0.00006 -0.00014 0.00002 -0.00008 0.00014 -0.00010 -0.00016 0.00026 -0.00018 0.00007 0.00011 0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00007 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00005 0.00035 0.00125 -0.00027 0.00139 0.00229 0.00077 0.00247 0.00260 0.00260 0.00192 0.00206 0.00206 0.00016 0.00009 0.00005 0.00092 0.00085 0.00081 0.00077 0.00023 0.00061 0.00031 -0.00023 0.00015 0.00086 0.00032 0.00070 0.00061 0.00111 0.00107 0.00132 0.00182 0.00177 0.00167 0.00217 0.00212 -0.00010 0.00034 -0.00062 -0.00018 -0.00104 -0.00060 0.00014 0.00016 0.00015 0.00076 0.00078 0.00077 0.00029 0.00032 0.00031 0.00046 0.00070 0.00075 -0.00025 0.00000 0.00004 0.00015 0.00040 0.00044 0.00033 0.00058 0.00059 -0.00010 0.00014 0.00016 -0.00015 0.00010 0.00011 0.00010 0.00014 -0.00033 -0.00029 -0.00006 -0.00031 0.00030 0.00006 0.00027 0.00018 0.00018 -0.00001 -0.00010 -0.00010 -0.00007 -0.00017 -0.00017 -0.00003 0.00000 0.00001 0.00006 0.00008 0.00010 0.00004 0.00006 0.00007 0.00014 0.00014 0.00010 0.00010 -0.00007 -0.00010 0.00017 0.00014 0.00011 -0.00006 0.00011 -0.00006 -0.00014 0.00002 -0.00011 0.00006 2.91322 2.80545 2.80207 2.99510 2.95477 2.94213 2.93206 2.92446 2.09131 2.92723 2.08822 2.08753 2.68861 2.69187 2.92351 2.09115 2.09206 2.08502 2.09151 2.08159 2.08601 2.09014 2.09071 2.91670 2.09692 2.09821 2.10890 2.08788 2.08009 2.08185 2.08838 2.10892 2.67013 2.06883 2.66735 2.06887 2.09108 2.08931 2.09080 2.66920 2.07177 2.67082 2.07162 2.07059 2.02416 2.04150 1.90629 1.87075 1.84932 1.89207 1.93811 1.94969 1.95831 2.02346 1.95698 1.85531 1.92720 1.83079 1.85625 2.06789 1.86668 1.90146 1.91940 1.85847 1.83708 2.12741 2.11367 2.03718 1.94883 1.93083 1.92697 1.89027 1.90432 1.86004 1.95916 1.90288 1.96098 1.88142 1.88584 1.86987 1.93392 1.94455 1.92455 1.88778 1.89959 1.87165 1.97176 1.90781 1.90412 1.91335 1.91050 1.85246 1.98760 1.88656 1.94550 1.87988 1.89370 1.86564 1.94582 1.88510 1.99205 1.86507 1.89297 1.87745 2.12528 2.09546 2.06237 2.12679 2.09224 2.06400 1.93685 1.94739 1.93643 1.88098 1.87711 1.88228 2.10230 2.08587 2.09501 2.10091 2.08631 2.09596 2.07390 2.10454 2.10475 -3.03787 -0.96710 1.13818 0.95524 3.02600 -1.15190 -1.09094 3.10407 1.05867 1.26107 -0.82710 -2.87250 -1.01642 -3.06042 1.13587 2.92353 0.87953 -1.20736 -2.98288 1.06512 -0.95640 1.28794 -0.94725 -2.96877 -0.91267 3.13533 1.11380 -3.12747 -0.94815 1.02924 -1.10184 1.07747 3.05487 1.09398 -3.00989 -1.03249 -1.60384 1.42767 2.62188 -0.62980 0.43239 -2.81929 0.80014 2.88351 -1.32957 3.04991 -1.14991 0.92020 -1.24007 0.84330 2.91341 -0.81611 1.28661 -2.92039 -3.10131 -0.99860 1.07758 1.20485 -2.97562 -0.89943 -2.76482 1.41171 -0.64297 1.36503 -0.74162 -2.79630 -0.61676 -2.72341 1.50509 3.04224 -0.11237 0.00616 3.13474 -3.04184 0.11897 -0.00487 -3.12725 -3.07757 -0.94212 1.07648 -0.94741 1.18804 -3.07654 1.07072 -3.07702 -1.05841 1.05496 -3.13023 -1.03087 -1.07739 1.02061 3.11997 -3.10268 -1.00469 1.09468 -0.00405 3.13424 -3.13286 0.00543 0.00145 -3.13554 3.12412 -0.01286 0.00035 3.13897 -3.13793 0.00070 0.00092 -3.13770 3.13788 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000057 0.005279 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611497e-06 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 2 10 11 3 4 5 7 8 18 6 19 20 12 13 9 21 22 23 24 25 26 27 28 14 29 30 31 32 33 34 35 36 15 37 16 38 39 40 41 17 42 17 43 44 1.5416 1.4846 1.4828 1.5846 1.5636 1.5571 1.5515 1.5476 1.1067 1.549 1.105 1.1047 1.4228 1.4245 1.5471 1.1066 1.1071 1.1034 1.1068 1.1016 1.1039 1.106 1.1064 1.5435 1.1096 1.1103 1.116 1.1048 1.1007 1.1017 1.1051 1.116 1.413 1.0947 1.4115 1.0948 1.1065 1.1056 1.1064 1.4124 1.0963 1.4133 1.0963 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 = 0.0001|-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 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 2 2 10 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 6 6 19 2 2 12 4 4 4 9 9 21 3 3 3 23 23 24 3 3 3 26 26 27 6 6 6 14 14 29 1 1 1 31 31 32 1 1 1 34 34 35 5 5 15 5 5 16 9 9 9 39 39 40 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 3 4 5 4 5 5 7 8 18 8 18 18 6 19 20 19 20 20 12 13 13 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 39 40 41 40 41 41 17 42 42 17 43 43 16 44 44 115.9851 116.9555 109.2638 107.166 105.9623 108.4275 111.008 111.6795 112.2658 115.9129 112.1158 106.3123 110.4205 104.9081 106.3729 118.4623 106.9523 108.9656 109.9633 106.4997 105.2509 121.9261 121.0825 116.7066 111.6528 110.6404 110.3964 108.3126 109.1076 106.5725 112.2455 109.023 112.3555 107.8013 108.055 107.1382 110.8121 111.4056 110.2693 108.1517 108.8476 107.2394 112.9783 109.3101 109.096 109.6286 109.458 106.1387 113.8899 108.0974 111.4604 107.7078 108.4954 106.8945 111.4793 108.0118 114.1445 106.8597 108.4642 107.562 121.7752 120.0702 118.1505 121.8664 119.8729 118.2516 110.9713 111.5753 110.9519 107.773 107.552 107.8457 120.457 119.5097 120.033 120.3725 119.5375 120.0895 118.8215 120.5825 120.5958 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 2 2 2 19 19 19 20 20 20 2 2 13 13 2 2 12 12 4 4 4 21 21 21 22 22 22 6 6 6 29 29 29 30 30 30 5 5 37 37 5 5 38 38 12 12 42 42 13 13 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 4 5 3 4 5 31 32 33 31 32 33 34 35 36 34 35 36 7 8 18 7 8 18 7 8 18 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 21 22 9 21 22 9 21 22 15 37 15 37 16 38 16 38 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15 -174.0774 -55.4823 65.2283 54.6511 173.2462 -66.0432 -62.6476 177.7007 60.5083 72.144 -47.5076 -164.7001 -58.2459 -175.3546 65.0775 167.4534 50.3447 -69.2232 -170.9504 61.0137 -54.833 73.7757 -54.2602 -170.1069 -52.3416 179.6224 63.7757 -179.2261 -54.389 58.9103 -63.2065 61.6306 174.9299 62.5848 -172.5781 -59.2788 -91.8872 81.7801 150.2583 -36.0744 24.8335 -161.4992 45.8366 165.2036 -76.1877 174.7036 -65.9294 52.6793 -71.0673 48.2997 166.9084 -46.7858 73.677 -167.3692 -177.6781 -57.2153 61.7386 69.0242 -170.513 -51.5591 -158.4318 80.8521 -36.8735 78.216 -42.5001 -160.2257 -35.3296 -156.0456 86.2288 174.3019 -6.4464 0.3719 179.6236 -174.2809 6.8341 -0.2962 -179.1813 -176.3473 -53.9897 61.6679 -54.282 68.0756 -176.2668 61.3517 -176.2907 -60.6331 60.4461 -179.3489 -59.065 -61.7331 58.4718 178.7557 -177.7725 -57.5675 62.7164 -0.2397 179.5709 -179.5052 0.3054 0.0868 -179.6471 178.9892 -0.7447 0.0137 179.8531 -179.796 0.0435 0.061 -179.7784 179.7934 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525222 0.000000 2.496091 1.576286 0.000000 2.454455 1.557337 2.578713 0.000000 2.498105 1.536866 2.570668 2.571432 0.000000 3.879618 2.619899 3.198802 1.531002 3.130787 0.000000 3.891915 2.604083 1.532377 3.214272 3.042382 3.080337 0.000000 2.981956 2.579664 1.533396 3.003714 3.935875 3.717395 2.509461 0.000000 4.966886 3.953022 4.639289 2.531224 4.458200 1.535630 4.540643 4.882052 0.000000 1.495854 2.526206 3.869447 2.929402 2.986653 4.346985 5.117767 4.366604 5.124153 0.000000 1.495008 2.533774 2.938169 3.834871 3.037160 5.132323 4.334188 3.519046 6.356941 2.419274 0.000000 3.350142 2.561026 3.836977 2.924484 1.404379 3.233155 4.134462 5.085552 4.212361 3.228316 4.082842 0.000000 3.295383 2.558870 2.940496 3.856855 1.405433 4.292000 3.202688 4.438327 5.708111 3.949344 3.195555 2.409584 0.000000 6.333401 5.147585 5.609617 3.891382 5.442208 2.533579 5.114137 5.905372 1.527265 6.561067 7.647572 5.125191 6.536388 0.000000 4.553647 3.850509 4.967200 4.307112 2.438707 4.414037 5.070490 6.332266 5.292912 4.311738 5.008640 1.397715 2.786170 5.973284 0.000000 4.513028 3.848936 4.311542 4.988022 2.439527 5.240496 4.343676 5.824391 6.547718 4.875224 4.314665 2.787196 1.397067 7.222234 2.412408 0.000000 5.038618 4.361490 5.165240 5.175960 2.825624 5.296597 5.163121 6.649968 6.375749 5.034007 5.112378 2.424066 2.423325 6.977686 1.397256 1.397647 0.000000 2.659105 2.185611 1.126016 3.521553 2.805976 4.241164 2.148261 2.152421 5.708412 4.076885 2.473185 4.199918 2.681992 6.675279 5.156224 4.015853 5.089244 0.000000 2.646787 2.174553 2.762821 1.110017 3.509386 2.170963 3.560432 2.571708 2.839008 3.252565 4.029032 4.000043 4.692042 4.224549 5.392635 5.924515 6.222630 3.732720 0.000000 2.625503 2.190917 3.533065 1.112487 2.854126 2.164129 4.246406 3.967357 2.655476 2.475528 4.072981 2.754864 4.244255 4.114640 4.092765 5.213995 5.159779 4.339421 1.757795 0.000000 4.285997 2.953850 2.944426 2.176886 3.617130 1.112468 2.485510 3.285734 2.177210 5.048796 5.399920 4.025816 4.547036 2.754767 5.158170 5.575169 5.840675 4.028797 2.468231 3.082282 0.000000 4.185259 2.801803 3.460507 2.184182 2.725744 1.107059 3.103814 4.347953 2.177503 4.569269 5.283855 2.605282 3.769782 2.771836 3.575117 4.496375 4.421127 4.352999 3.092153 2.624594 1.764609 0.000000 4.174177 2.788549 2.198848 3.492378 2.629501 3.195994 1.095204 3.480698 4.673909 5.223807 4.549468 3.586725 2.584708 5.131116 4.296045 3.502667 4.266626 2.585574 4.119197 4.376397 2.831745 2.828853 0.000000 4.652764 3.540125 2.175689 4.238210 3.965569 4.105860 1.094876 2.814935 5.507298 5.987761 4.847242 5.131022 3.833342 5.964114 5.969720 4.898322 5.876485 2.409244 4.440849 5.291889 3.366536 4.144646 1.767924 0.000000 4.351993 2.991600 2.191545 3.038383 3.579106 2.506643 1.101082 2.715177 3.797257 5.465051 5.072868 4.426363 4.035624 4.220536 5.435970 5.122708 5.739335 3.081240 3.280841 4.103810 1.628144 2.719366 1.765037 1.766328 0.000000 2.563265 2.760818 2.184590 3.206166 4.208268 4.266102 3.476090 1.098947 5.308870 3.878634 3.052186 5.311685 4.774235 6.506320 6.593171 6.167498 6.963116 2.538396 2.617637 3.952056 4.055779 4.948264 4.342814 3.823737 3.734854 0.000000 3.510592 2.925433 2.192446 2.758930 4.319588 3.221101 2.762127 1.095368 4.159931 4.704208 4.360946 5.270291 5.041781 5.126190 6.575409 6.393316 7.062821 3.087565 2.116045 3.748682 2.687256 4.045780 3.749070 3.183835 2.509840 1.764071 0.000000 3.905375 3.530555 2.181012 4.056606 4.740509 4.597970 2.782737 1.093921 5.768542 5.347393 4.139021 5.976972 4.995371 6.645111 7.145789 6.346379 7.309997 2.447434 3.624546 5.049914 3.981717 5.170903 3.821036 2.645438 3.059986 1.772933 1.766031 0.000000 5.076134 4.269031 4.835672 2.751218 5.082312 2.177748 4.909065 4.728088 1.107608 5.274217 6.510623 4.998468 6.354416 2.167963 6.187818 7.328104 7.261802 5.934867 2.607916 2.901753 2.547453 3.094874 5.261444 5.800719 4.116137 5.048556 3.863361 5.594308 0.000000 5.015225 4.181974 5.177153 2.777554 4.502939 2.178644 5.250720 5.533098 1.107347 4.845475 6.436280 3.955323 5.831312 2.166842 4.950914 6.549354 6.180884 6.171202 3.227478 2.439515 3.097047 2.538694 5.258341 6.284476 4.655004 5.809111 4.918653 6.505648 1.767111 0.000000 2.195906 2.916308 4.324729 3.493153 2.779832 4.718040 5.421759 5.110068 5.537358 1.100917 2.717626 2.759187 3.587712 6.876307 3.569873 4.243256 4.243017 4.405157 4.069211 2.973550 5.493871 4.684854 5.307676 6.305885 5.858497 4.745540 5.506143 6.054338 5.874650 5.151303 0.000000 2.118784 3.454974 4.609722 3.834133 4.020490 5.313070 5.980664 4.866828 5.995517 1.101736 2.655342 4.298158 4.843707 7.478085 5.297929 5.749295 5.953655 4.700588 3.917622 3.368685 5.967109 5.626975 6.178879 6.771090 6.349332 4.159525 5.250812 5.782226 6.003324 5.695705 1.787203 0.000000 2.140602 2.730196 4.171316 2.501878 3.287312 3.839128 5.273940 4.549431 4.334297 1.103398 3.390332 3.230766 4.495180 5.807211 4.405297 5.402095 5.372048 4.638833 2.802782 1.724878 4.667262 4.169651 5.401408 6.234300 5.402079 4.140864 4.627359 5.610767 4.436815 3.941421 1.784869 1.772937 0.000000 2.142140 2.732904 2.494985 4.121796 3.346288 5.265883 3.834123 3.001449 6.601584 3.391905 1.103433 4.607524 3.249526 7.792230 5.527411 4.457116 5.472551 1.738037 4.221966 4.617637 5.305767 5.440571 4.174824 4.130170 4.672311 2.680432 4.001082 3.377645 6.729103 6.854347 3.738706 3.668486 4.250220 0.000000 2.116060 3.456732 3.848903 4.556939 4.064975 5.966105 5.314914 4.101796 7.071379 2.668714 1.102128 4.983141 4.260963 8.440528 5.894854 5.297059 6.037413 3.394119 4.569967 4.668502 6.256273 6.219109 5.615320 5.774041 6.002602 3.377532 4.924388 4.663653 7.103743 7.095639 3.080127 2.427440 3.668509 1.772433 0.000000 2.195694 2.940133 3.492744 4.330266 2.857312 5.503500 4.676635 4.385312 6.763275 2.701785 1.100825 3.779585 2.711216 7.987827 4.437230 3.569714 4.356655 2.916112 4.753559 4.460592 5.856047 5.438319 4.638829 5.203119 5.501531 4.070711 5.216807 4.978234 7.071484 6.749330 2.534293 3.032766 3.733378 1.786376 1.785970 0.000000 3.462675 2.770347 4.197458 2.552265 2.167982 2.854396 4.562284 5.213446 3.500411 3.080162 4.500504 1.090330 3.405349 4.525347 2.147713 3.877332 3.403098 4.757919 3.594676 2.056968 3.844817 2.417344 4.179364 5.629663 4.628009 5.370064 5.208758 6.201343 4.257745 3.045865 2.790557 4.130832 2.718094 5.113771 5.284348 4.380754 0.000000 3.366286 2.764673 2.590747 4.222306 2.167998 4.733278 2.922182 4.013575 6.230433 4.331558 2.946222 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1.106373 5.964617 5.321759 4.127246 6.040863 5.055873 6.827007 7.231461 6.427825 7.408772 2.421692 3.710292 5.111339 4.081770 5.040660 3.842768 2.633393 3.098436 1.797682 1.781201 0.000000 5.081929 4.302624 5.016331 2.752190 5.052619 2.181764 5.225970 4.995477 1.109646 5.118885 6.535631 4.870758 6.403046 2.182709 6.072180 7.362372 7.230954 6.071675 2.737137 2.724242 2.548342 3.091821 5.542032 6.182188 4.540941 5.210134 4.214898 5.944407 0.000000 5.025594 4.133914 5.180752 2.810595 4.325756 2.179487 5.299639 5.656663 1.110322 4.839696 6.425554 3.700498 5.671492 2.181008 4.679122 6.358751 5.949472 6.125152 3.393944 2.392947 3.082684 2.506764 5.260357 6.372168 4.798142 5.902712 5.126523 6.660032 1.774560 0.000000 2.188968 2.912894 4.356900 3.398831 2.829640 4.696054 5.493828 5.112373 5.344290 1.115984 2.830045 2.795083 3.670655 6.783144 3.620505 4.333776 4.323302 4.469214 3.885515 2.846388 5.532309 4.786864 5.405431 6.367191 5.940351 4.711658 5.525851 6.063895 5.540422 4.894838 0.000000 2.108060 3.492569 4.618809 3.917658 4.062648 5.436453 6.041119 4.870081 6.085031 1.104838 2.538703 4.405175 4.818012 7.609980 5.368520 5.712005 5.963658 4.659397 3.902478 3.540275 6.068256 5.817281 6.250118 6.773670 6.479640 4.121293 5.344433 5.752364 5.975561 5.826455 1.793361 0.000000 2.147455 2.853075 4.235490 2.599232 3.531017 4.009271 5.445851 4.510145 4.413304 1.100731 3.379811 3.577038 4.707482 5.950819 4.750552 5.652864 5.682217 4.677546 2.675727 1.941623 4.759596 4.504361 5.646067 6.357536 5.619309 3.992540 4.646291 5.564969 4.285003 4.112893 1.798998 1.771756 0.000000 2.146811 2.852864 2.629609 4.203908 3.534458 5.417381 3.991822 3.027541 6.739002 3.386119 1.101708 4.799866 3.462040 7.991799 5.732638 4.664847 5.688048 1.908266 4.222646 4.706124 5.562953 5.560833 4.355477 4.227680 4.831044 2.649875 4.056336 3.360314 6.864286 6.921773 3.872284 3.518286 4.228623 0.000000 2.105543 3.498386 3.951107 4.575067 4.094195 6.031456 5.425926 4.208987 7.095806 2.558300 1.105100 5.002660 4.279363 8.517406 5.886754 5.282197 6.018404 3.509782 4.532630 4.691803 6.402055 6.279834 5.707216 5.851945 6.139468 3.479009 5.060957 4.759770 7.096066 7.069404 3.075640 2.180033 3.511517 1.772351 0.000000 2.190427 2.950526 3.469152 4.355639 2.887182 5.587710 4.655976 4.358737 6.786707 2.808797 1.116019 3.858056 2.672693 8.084607 4.503545 3.536366 4.380034 2.870743 4.719178 4.512061 6.046120 5.517847 4.617394 5.125970 5.517988 4.048631 5.236708 4.906807 7.067017 6.688622 2.770769 3.007048 3.860772 1.799465 1.791932 0.000000 3.552164 2.822462 4.240446 2.591039 2.187146 2.932513 4.633090 5.278334 3.360821 3.269555 4.619598 1.094732 3.427558 4.497986 2.157423 3.904347 3.429669 4.791290 3.612634 2.037080 3.988591 2.621152 4.259935 5.707016 4.728794 5.412854 5.299718 6.269250 4.032879 2.752105 2.816413 4.332413 3.129061 5.304636 5.338466 4.505612 0.000000 3.372755 2.803377 2.658668 4.273015 2.186643 4.869074 2.981634 4.088111 6.295671 4.401612 3.006839 3.426042 1.094794 7.232038 3.902313 2.157262 3.429364 2.047513 4.915585 4.788886 5.135247 4.417653 2.550872 3.337279 3.996366 4.437179 4.864900 4.430710 6.870725 6.378250 4.256216 5.062530 5.157875 2.881262 4.058642 2.535211 4.350196 0.000000 6.711611 5.491363 5.700173 4.260081 5.972628 2.848431 5.181517 5.811149 2.197548 7.099008 8.009306 5.862761 7.061107 1.106550 6.837165 7.892717 7.802339 6.776632 4.460304 4.628129 2.578098 3.213853 5.387008 5.959436 4.194180 6.441702 4.923693 6.480308 2.546289 3.107818 7.393931 8.066674 6.473407 8.104135 8.785798 8.425332 5.278382 7.453953 0.000000 7.208683 6.134742 6.744183 4.760751 6.421075 3.540781 6.429541 6.979818 2.204463 7.234261 8.602136 5.924495 7.635809 1.105619 6.755064 8.302137 7.918310 7.797625 5.070960 4.709156 3.786177 3.834343 6.472653 7.344188 5.578716 7.434170 6.160580 7.803575 2.533946 2.525949 7.388013 8.194310 6.465753 8.908985 9.298212 8.939748 5.118645 8.231989 1.787103 0.000000 6.660750 5.349294 5.833612 4.290999 5.357152 2.837293 5.241075 6.380743 2.197195 6.894136 7.909779 4.919534 6.388609 1.106408 5.620838 6.948091 6.614797 6.811842 4.887433 4.436032 3.099141 2.639219 5.079128 6.141841 4.457842 7.007641 5.717948 7.134195 3.108684 2.550131 6.915468 7.951625 6.357146 8.142351 8.755943 8.098757 4.367351 6.986393 1.785222 1.787815 0.000000 5.408246 4.777783 6.000450 4.978031 3.461681 5.082482 6.117924 7.314210 5.434743 5.039205 6.012849 2.173593 3.904213 6.173562 1.096335 3.430350 2.178764 6.254807 6.034918 4.497055 6.061354 4.374026 5.360530 7.066633 6.389774 7.512951 7.488195 8.178603 6.272747 4.692099 4.146907 5.934334 5.186623 6.726836 6.728284 5.448264 2.469506 4.998608 7.043630 6.690296 5.667446 0.000000 5.290539 4.767710 5.013583 6.027463 3.463050 6.400685 4.992907 6.510965 7.608555 5.833338 4.882657 3.906231 2.172495 8.379799 3.430514 1.096254 2.180074 4.516933 6.894441 6.244029 6.873991 5.640567 4.143760 5.347949 5.875304 6.845000 7.190260 6.876075 8.384043 7.424087 5.227363 6.481371 6.607473 5.041871 5.762634 3.974349 5.000576 2.470202 8.796037 9.292528 7.867954 4.343665 0.000000 6.108033 5.526855 6.322978 6.322186 3.973863 6.509591 6.286411 7.828980 7.293735 6.115316 6.144669 3.447682 3.446313 7.966047 2.184121 2.185035 1.095710 6.182159 7.357639 6.163214 7.268684 5.646102 5.339600 6.952772 6.877660 8.110460 8.272956 8.452618 8.173671 6.788554 5.208944 6.870595 6.648561 6.654910 6.929209 5.262281 4.332531 4.332938 8.647889 8.671186 7.335045 2.518640 2.520610 0.000000 0.4889809 0.3800237 0.2979965 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= 219 220 220 221 221 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 11504 LenP2D= 37373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.242052772998 -679.382889760222 -0.140836987224 -679.648569196236 -0.265679436015 -679.646973483631 0.001595712605 -679.651733782433 -0.004760298802 -679.652157038487 -0.000423256054 -679.652174705446 -0.000017666960 -679.652002275428 0.000172430019 -679.652003269251 -0.000000993824 -679.652003219144 0.000000050107 -679.652003757881 -0.000000538737 -679.652003782658 -0.000000024777 -679.652003783087 -0.000000000430 -679.652003783159 -0.000000000072 -679.652003783175 -0.000000000015 -679.652003783 15 6.764796991243e+02 -4.216646577878e+03 1.540531547530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23991954e-01 8.11572597e-02 -5.87955293e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 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 1 1 1 1 1 1 1 -0.014597463 0.002603729 -0.004729323 0.005339510 -0.005192480 -0.000570357 -0.006795583 -0.002371558 0.000840093 -0.000611708 -0.003791493 -0.001943376 0.009545700 -0.007481126 0.000162293 0.004846477 -0.000297137 0.001599464 0.003166629 0.003773657 0.005378333 -0.002565255 -0.005671901 -0.005268464 -0.000399663 -0.000401675 0.000263284 0.009922929 -0.009368660 -0.000709863 0.009911660 -0.009240471 -0.001351739 0.003400713 0.002912856 -0.005890310 -0.003637039 -0.004983718 0.004254757 0.004405936 0.002803462 -0.001788024 0.001103245 0.006954653 -0.006725968 -0.007242492 -0.002038766 0.006038658 -0.006655884 0.007918203 0.001198252 0.012651943 0.005382357 -0.000398648 -0.003291258 0.001947971 0.000247613 0.003570173 0.001726827 0.006902738 0.003172865 0.004362778 -0.009386857 0.000675774 0.000583039 -0.000741879 -0.003139574 0.004184906 0.000803679 -0.001354804 -0.004632596 0.006005853 -0.002062006 -0.002917634 0.004406577 -0.001585338 -0.001587366 -0.002986642 0.006136105 0.002700390 0.000555734 0.000012030 -0.003257918 0.007485690 0.000174797 -0.001477900 -0.000051636 -0.001520280 0.000608438 -0.001155295 -0.006302597 0.004689129 0.001556731 -0.001550515 -0.002070501 -0.000865667 -0.003916180 -0.002548178 -0.001927290 -0.002157966 -0.001512275 -0.003930888 -0.000951946 -0.000937265 -0.002387012 -0.005400775 0.006046740 -0.000562582 0.002102116 0.000783431 -0.001403207 -0.000287392 -0.000847233 0.002266129 0.002125189 -0.003383988 0.005553443 0.005636350 0.002960463 -0.003206746 -0.004547826 0.004738385 0.001483542 0.000425413 0.004266681 -0.003192372 -0.003940427 -0.000448832 0.003582756 -0.003811583 0.004512577 0.000588528 0.014597463 0.004396210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.662358810020 -679.662467871885 -0.000109061865 -679.662467611104 0.000000260781 -679.662621689808 -0.000154078704 -679.662622886302 -0.000001196494 -679.662622597463 0.000000288840 -679.662623104522 -0.000000507059 -679.662623107699 -0.000000003177 -679.662623108515 -0.000000000816 -679.662623108586 -0.000000000072 -679.662623108600 -0.000000000014 -679.662623109 11 6.758574635243e+02 -4.182581861998e+03 1.523897553345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 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 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 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15944 0.83083 0.82657 0.79264 1.04686 1.05221 0.88630 0.23483 0.25289 0.05770 1.17450 0.81377 0.72349 0.62258 0.85345 0.81870 0.83640 -0.01571 -0.08341 -0.04600 1.17434 0.81406 0.72129 0.58373 0.89804 0.86094 0.84602 0.07346 0.04715 0.05770 1.17426 0.81409 0.71746 0.69464 0.86242 0.91258 0.89183 0.13487 0.18594 0.16645 1.17442 0.81388 0.74909 0.45037 0.86848 0.87141 0.83224 -0.05344 -0.11559 -0.01469 1.17428 0.81419 0.72235 0.63038 0.88765 0.88763 0.88440 0.09718 0.13303 0.11345 1.17424 0.81425 0.72134 0.72008 0.92278 0.90859 0.87804 0.23285 0.18830 0.17629 1.17424 0.81427 0.72159 0.71654 0.89251 0.88712 0.92688 0.19922 0.19602 0.23588 1.17431 0.81423 0.72289 0.62295 0.88103 0.88821 0.87862 0.11919 0.12950 0.15218 1.17427 0.81431 0.73135 0.70927 0.94595 0.93349 0.80128 0.21920 0.21229 0.10323 1.17427 0.81431 0.73090 0.71219 0.83841 0.90291 0.93974 0.14353 0.19019 0.21594 1.17437 0.81398 0.75037 0.55988 0.88785 0.88682 0.84350 0.17139 0.07702 0.23704 1.17437 0.81399 0.75070 0.55001 0.87266 0.89959 0.84721 0.09371 0.16648 0.22438 1.17426 0.81436 0.72468 0.68522 0.89847 0.89860 0.90266 0.19680 0.19885 0.20456 1.17441 0.81410 0.75241 0.54303 0.86968 0.89767 0.83949 0.04387 0.17164 0.16269 1.17440 0.81410 0.75205 0.54495 0.88385 0.88271 0.84129 0.18281 0.02395 0.17857 1.17441 0.81416 0.75378 0.54033 0.87897 0.89358 0.83335 0.12964 0.11677 0.11329 0.52250 0.29595 0.51472 0.23519 0.51913 0.29638 0.51690 0.29439 0.51435 0.26890 0.51145 0.24539 0.51149 0.28388 0.51534 0.26332 0.50795 0.23902 0.51258 0.27625 0.51125 0.28459 0.51439 0.28333 0.51443 0.29535 0.50946 0.26956 0.51337 0.27618 0.51735 0.25033 0.51702 0.25557 0.51316 0.27142 0.51005 0.26330 0.51943 0.24292 0.51968 0.24404 0.51080 0.27911 0.51146 0.27376 0.51077 0.27665 0.51690 0.26040 0.51701 0.25864 0.51620 0.25622 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 N 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 H H H H H H H -0.140259 0.302228 -0.076752 -0.554533 0.423841 -0.344535 -0.736750 -0.764269 -0.383111 -0.644638 -0.662396 -0.402213 -0.393086 -0.698440 -0.268982 -0.278683 -0.248274 0.181552 0.250093 0.184499 0.188715 0.216747 0.243167 0.204633 0.221343 0.253032 0.211167 0.204159 0.202281 0.190217 0.220979 0.210441 0.232321 0.227403 0.215417 0.226653 0.237655 0.236280 0.210091 0.214787 0.212581 0.222703 0.224349 0.227586 0.00000 -1.72954630e-01 2.49433061e-03 -1.06181484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4396 0.0063 -0.2699 0.5159 -104.7693 -106.3277 -105.4087 0.8690 -2.3968 -3.0151 0.7326 -0.8258 0.0932 0.8690 -2.3968 -3.0151 -37.7269 19.5455 -11.8959 -29.8121 6.3867 8.2050 -13.7009 -4.4829 -8.7687 -3.5300 -2944.6899 -2087.8111 -1112.6953 -98.6113 -45.8088 -61.2963 15.6421 0.7741 42.7738 -812.8150 -671.5265 -521.3346 26.3695 11.8720 -1.2073 0 -679.6626231 8.224E-9 3.425E-5 0.5446825,-0.6139776,0.0692952,0.6460982,-1.7819402,-2.2416736 C01 [X(C16H27N1)] -0.1729546 0.0024943 -0.1061815 @ 0.000031549 0.000099945 0.000020386 -0.000044655 -0.000099146 -0.000061781 0.000041453 -0.000053963 0.000084890 -0.000047295 0.000098780 0.000021578 -0.000062548 -0.000042820 -0.000070622 0.000026588 0.000050880 -0.000076835 -0.000009038 -0.000020994 0.000056329 -0.000006456 -0.000008528 0.000057347 -0.000002668 0.000012616 -0.000002507 -0.000043634 -0.000026497 0.000094500 -0.000017362 -0.000006215 -0.000090779 0.000069769 -0.000031695 -0.000045114 0.000047457 -0.000023642 0.000019929 0.000013825 -0.000002987 -0.000006292 0.000017459 0.000025548 -0.000032190 -0.000016401 0.000003388 0.000012361 -0.000031718 0.000015100 -0.000005788 0.000069181 0.000020123 0.000015649 -0.000022287 -0.000006953 -0.000015747 -0.000034086 0.000076069 0.000019477 0.000003250 0.000011752 -0.000055926 0.000024099 0.000005440 0.000012670 0.000020168 -0.000001780 0.000016272 0.000003125 0.000009452 0.000024572 -0.000051389 -0.000006976 0.000024030 -0.000023020 -0.000006495 0.000020420 0.000030410 -0.000005173 0.000027045 -0.000003165 -0.000003163 -0.000002186 -0.000001187 -0.000005443 0.000004048 -0.000003469 -0.000013794 -0.000012674 -0.000008680 0.000015016 0.000029789 -0.000024799 -0.000033568 0.000005359 -0.000007345 -0.000025031 -0.000005912 -0.000030589 0.000023969 -0.000031511 0.000013964 -0.000019864 -0.000018714 0.000023223 0.000013489 0.000016087 0.000064034 -0.000048027 -0.000024480 -0.000012569 0.000000697 -0.000001625 0.000009080 0.000001061 0.000002089 0.000007640 -0.000000813 -0.000005337 -0.000006831 -0.000001497 -0.000005439 0.000000836 0.000002085 -0.000013456 -0.000002117 0.000002349 0.000003278 -0.000003800 0.000007307 -0.000003191 206.1778999999999 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000263148 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1305.inp" -scrdir="/scratch/" chk=000263148-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 000263148 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 14 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000597 0.000139 0.077314 0.026090 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.694801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.1642315103 224 516 224 65 65 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 44 44 44 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 0 206.1778999999999 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541624 0.000000 2.515885 1.584634 0.000000 2.479336 1.563567 2.594666 0.000000 2.513688 1.557067 2.599711 2.591166 0.000000 3.939202 2.674437 3.234620 1.548988 3.238223 0.000000 3.944966 2.658417 1.551536 3.303069 3.102788 3.202481 0.000000 3.009084 2.598562 1.547566 3.030218 3.977318 3.722853 2.545144 0.000000 5.005328 3.980133 4.730011 2.561490 4.439657 1.547068 4.724940 5.028317 0.000000 1.484649 2.566394 3.894548 2.939829 3.084905 4.417394 5.203313 4.350794 5.107047 0.000000 1.482798 2.578313 2.985629 3.865547 3.108988 5.217270 4.398212 3.537893 6.405964 2.419806 0.000000 3.396417 2.606115 3.885184 2.966739 1.422779 3.365898 4.219731 5.149751 4.143611 3.373862 4.173257 0.000000 3.293133 2.596920 3.005830 3.905541 1.424525 4.447214 3.290965 4.509426 5.743983 4.026689 3.249156 2.423908 0.000000 6.414166 5.228879 5.729258 3.947126 5.529289 2.576820 5.337499 6.032087 1.543453 6.610341 7.755422 5.185040 6.693183 0.000000 4.588827 3.910248 5.041228 4.372009 2.477504 4.598935 5.190382 6.418427 5.248569 4.448863 5.090964 1.412970 2.807961 6.086227 0.000000 4.511616 3.903663 4.396574 5.058184 2.478835 5.443347 4.465717 5.914494 6.590059 4.962855 4.361673 2.810069 1.411487 7.417961 2.432509 0.000000 5.059590 4.431450 5.260138 5.258355 2.878160 5.517403 5.304267 6.752981 6.389618 5.151827 5.180933 2.452497 2.450917 7.159790 1.412446 1.413301 0.000000 2.649587 2.172792 1.106711 3.513597 2.822732 4.269719 2.124992 2.141344 5.765748 4.089505 2.517882 4.234544 2.736989 6.778876 5.215576 4.089183 5.169425 0.000000 2.612368 2.161810 2.800196 1.105038 3.513367 2.188443 3.695603 2.628548 2.961737 3.135401 3.991716 4.019077 4.729260 4.330481 5.431535 5.977347 6.281724 3.728445 0.000000 2.682411 2.188082 3.544277 1.104661 2.818271 2.142797 4.302175 4.017759 2.574221 2.535853 4.123083 2.721979 4.229352 4.081552 4.071183 5.204363 5.152518 4.329653 1.756013 0.000000 4.395684 3.116782 3.131959 2.198259 3.892654 1.106590 2.848748 3.331709 2.166510 5.119863 5.572853 4.287082 4.924131 2.759772 5.501118 6.012685 6.269542 4.221715 2.435285 3.045332 0.000000 4.239258 2.804727 3.349753 2.195517 2.826283 1.107082 2.997173 4.219260 2.177234 4.738892 5.358062 2.831429 3.884789 2.828131 3.872402 4.701144 4.706672 4.254897 3.087033 2.666464 1.774549 0.000000 4.227117 2.851501 2.218301 3.599270 2.696775 3.378212 1.103365 3.520233 4.851393 5.341523 4.617493 3.683390 2.666302 5.386829 4.429848 3.626175 4.417518 2.560922 4.257269 4.434801 3.284826 2.811503 0.000000 4.668629 3.577011 2.179829 4.322020 4.022314 4.241031 1.106777 2.823803 5.736417 6.034953 4.861848 5.220312 3.917235 6.246396 6.099161 5.025314 6.027639 2.361484 4.569439 5.347735 3.731518 4.058739 1.785788 0.000000 4.449129 3.076958 2.218288 3.178625 3.660465 2.653803 1.101553 2.766258 4.059254 5.589708 5.162863 4.539874 4.133846 4.484937 5.582491 5.256764 5.900618 3.064331 3.490204 4.211944 2.016250 2.588056 1.784439 1.776767 0.000000 2.565745 2.752911 2.197139 3.185703 4.227148 4.229655 3.511844 1.103865 5.391689 3.805768 3.052007 5.347476 4.822871 6.569925 6.643713 6.226743 7.029299 2.545212 2.588466 3.974888 4.026008 4.828199 4.379143 3.833821 3.788714 0.000000 3.593138 2.976094 2.206278 2.826930 4.382508 3.212268 2.786756 1.106031 4.352842 4.742115 4.419727 5.361104 5.129596 5.251890 6.689413 6.504118 7.191604 3.076820 2.258893 3.848707 2.624107 3.897503 3.789883 3.186203 2.551507 1.789562 0.000000 3.915796 3.548764 2.192108 4.101150 4.777603 4.632766 2.806070 1.106373 5.964617 5.321759 4.127247 6.040863 5.055874 6.827007 7.231461 6.427825 7.408773 2.421692 3.710292 5.111340 4.081770 5.040661 3.842769 2.633394 3.098436 1.797681 1.781201 0.000000 5.081929 4.302625 5.016331 2.752190 5.052619 2.181764 5.225970 4.995478 1.109647 5.118885 6.535631 4.870758 6.403046 2.182709 6.072180 7.362373 7.230955 6.071675 2.737137 2.724242 2.548342 3.091821 5.542032 6.182189 4.540942 5.210134 4.214898 5.944407 0.000000 5.025594 4.133914 5.180752 2.810594 4.325755 2.179486 5.299638 5.656663 1.110321 4.839696 6.425554 3.700498 5.671492 2.181008 4.679121 6.358751 5.949473 6.125151 3.393943 2.392947 3.082684 2.506763 5.260356 6.372168 4.798142 5.902711 5.126523 6.660032 1.774560 0.000000 2.188968 2.912893 4.356900 3.398831 2.829639 4.696053 5.493827 5.112373 5.344289 1.115985 2.830044 2.795082 3.670654 6.783144 3.620505 4.333776 4.323302 4.469214 3.885514 2.846387 5.532309 4.786863 5.405431 6.367191 5.940350 4.711658 5.525851 6.063895 5.540421 4.894837 0.000000 2.108060 3.492568 4.618810 3.917659 4.062648 5.436452 6.041118 4.870081 6.085030 1.104838 2.538703 4.405174 4.818012 7.609980 5.368520 5.712005 5.963659 4.659397 3.902477 3.540275 6.068256 5.817281 6.250118 6.773670 6.479640 4.121293 5.344433 5.752364 5.975561 5.826454 1.793361 0.000000 2.147455 2.853074 4.235491 2.599232 3.531017 4.009271 5.445851 4.510146 4.413304 1.100731 3.379811 3.577037 4.707483 5.950819 4.750552 5.652863 5.682217 4.677546 2.675727 1.941623 4.759596 4.504362 5.646067 6.357537 5.619309 3.992540 4.646291 5.564970 4.285004 4.112893 1.798998 1.771755 0.000000 2.146811 2.852863 2.629609 4.203908 3.534458 5.417380 3.991822 3.027541 6.739001 3.386118 1.101708 4.799865 3.462040 7.991799 5.732638 4.664847 5.688047 1.908267 4.222646 4.706124 5.562953 5.560833 4.355476 4.227680 4.831043 2.649875 4.056336 3.360315 6.864286 6.921772 3.872283 3.518286 4.228623 0.000000 2.105543 3.498385 3.951107 4.575067 4.094195 6.031455 5.425926 4.208987 7.095805 2.558299 1.105099 5.002659 4.279362 8.517405 5.886754 5.282196 6.018404 3.509782 4.532629 4.691803 6.402055 6.279834 5.707215 5.851945 6.139467 3.479009 5.060956 4.759770 7.096066 7.069403 3.075640 2.180033 3.511517 1.772350 0.000000 2.190428 2.950526 3.469153 4.355639 2.887182 5.587710 4.655976 4.358737 6.786706 2.808797 1.116020 3.858056 2.672693 8.084608 4.503545 3.536366 4.380034 2.870743 4.719178 4.512061 6.046120 5.517847 4.617394 5.125970 5.517988 4.048632 5.236708 4.906808 7.067018 6.688622 2.770769 3.007049 3.860772 1.799465 1.791932 0.000000 3.552164 2.822462 4.240446 2.591039 2.187145 2.932513 4.633089 5.278335 3.360820 3.269556 4.619598 1.094732 3.427558 4.497986 2.157422 3.904347 3.429669 4.791290 3.612634 2.037080 3.988591 2.621151 4.259934 5.707016 4.728793 5.412854 5.299718 6.269250 4.032879 2.752105 2.816413 4.332413 3.129061 5.304635 5.338465 4.505612 0.000000 3.372756 2.803377 2.658669 4.273015 2.186644 4.869074 2.981634 4.088111 6.295671 4.401612 3.006839 3.426043 1.094794 7.232039 3.902314 2.157262 3.429365 2.047513 4.915585 4.788886 5.135247 4.417654 2.550872 3.337279 3.996365 4.437179 4.864901 4.430710 6.870725 6.378250 4.256216 5.062530 5.157876 2.881262 4.058642 2.535211 4.350196 0.000000 6.711611 5.491363 5.700172 4.260081 5.972628 2.848432 5.181516 5.811149 2.197549 7.099008 8.009306 5.862761 7.061108 1.106550 6.837165 7.892718 7.802340 6.776631 4.460305 4.628129 2.578098 3.213853 5.387008 5.959437 4.194181 6.441702 4.923693 6.480308 2.546289 3.107818 7.393930 8.066674 6.473408 8.104135 8.785798 8.425332 5.278382 7.453954 0.000000 7.208683 6.134743 6.744183 4.760751 6.421074 3.540782 6.429541 6.979819 2.204464 7.234262 8.602136 5.924495 7.635809 1.105619 6.755063 8.302137 7.918310 7.797624 5.070961 4.709156 3.786177 3.834343 6.472653 7.344188 5.578716 7.434170 6.160581 7.803575 2.533947 2.525949 7.388012 8.194310 6.465753 8.908984 9.298212 8.939748 5.118645 8.231989 1.787103 0.000000 6.660750 5.349295 5.833612 4.290999 5.357152 2.837293 5.241074 6.380743 2.197195 6.894136 7.909779 4.919534 6.388610 1.106408 5.620838 6.948092 6.614797 6.811842 4.887434 4.436031 3.099141 2.639219 5.079128 6.141841 4.457842 7.007640 5.717948 7.134195 3.108685 2.550131 6.915468 7.951625 6.357147 8.142351 8.755943 8.098757 4.367350 6.986393 1.785222 1.787814 0.000000 5.408246 4.777783 6.000450 4.978031 3.461680 5.082482 6.117923 7.314210 5.434743 5.039205 6.012848 2.173593 3.904212 6.173562 1.096335 3.430350 2.178764 6.254807 6.034918 4.497055 6.061355 4.374026 5.360530 7.066634 6.389773 7.512951 7.488195 8.178603 6.272747 4.692099 4.146906 5.934334 5.186622 6.726835 6.728283 5.448263 2.469506 4.998609 7.043630 6.690295 5.667446 0.000000 5.290540 4.767709 5.013583 6.027463 3.463050 6.400684 4.992907 6.510965 7.608554 5.833337 4.882656 3.906231 2.172494 8.379799 3.430514 1.096254 2.180073 4.516933 6.894441 6.244029 6.873991 5.640566 4.143760 5.347949 5.875304 6.845000 7.190260 6.876075 8.384043 7.424086 5.227363 6.481371 6.607473 5.041870 5.762633 3.974348 5.000575 2.470202 8.796037 9.292528 7.867954 4.343665 0.000000 6.108034 5.526855 6.322979 6.322186 3.973864 6.509591 6.286412 7.828980 7.293735 6.115317 6.144669 3.447683 3.446313 7.966048 2.184121 2.185035 1.095710 6.182160 7.357639 6.163214 7.268685 5.646102 5.339600 6.952772 6.877660 8.110461 8.272957 8.452619 8.173672 6.788555 5.208944 6.870595 6.648561 6.654910 6.929209 5.262282 4.332531 4.332939 8.647889 8.671186 7.335045 2.518640 2.520610 0.000000 C16H27N 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 0 206.1778999999999 AuxInfo=1/0/N:14,7,8,10,11,9,6,17,15,16,12,13,4,3,5,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,15.3/rA:44NCCCC3CCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s3;s3;s6;s1;s1;s5;s5;s9;s12;s13;s15s16;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4889809 0.3800238 0.2979965 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= 12246 NPrTT= 60469 LenC2= 11504 LenP2D= 37373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 220 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.268452187153 -679.402805095834 -0.134352908681 -679.659898910685 -0.257093814851 -679.659097844579 0.000801066106 -679.662245720330 -0.003147875751 -679.662596116323 -0.000350395993 -679.662615463522 -0.000019347199 -679.662595730676 0.000019732846 -679.662596072064 -0.000000341387 -679.662596453434 -0.000000381370 -679.662596675782 -0.000000222348 -679.662596687868 -0.000000012087 -679.662596689400 -0.000000001531 -679.662596689513 -0.000000000113 -679.662596689549 -0.000000000036 -679.662596690 15 6.758575922440e+02 -4.182582185355e+03 1.523897764911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 402653184 MDV= 84948351 LenX= 84948351 LenY= 84897734 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240466. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.84D+02 6.69D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.38D+01 1.42D+00. 132 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.69D-01 4.42D-02. 132 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.58D-05 4.84D-04. 53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.96D-09 4.27D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.96D-13 3.09D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.79D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 586 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.496 10.638 193.840 -11.640 2.573 155.742 295.730 24.635 341.340 -44.549 13.253 272.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3934.100S Tue Mar 6 21:52:07 2018 -13.98593 -9.93762 -9.90529 -9.90205 -9.90086 -9.90076 -9.90065 -9.89998 -9.89691 -9.89684 -9.89592 -9.88637 -9.88144 -9.88111 -9.87706 -9.87091 -9.86933 -0.82658 -0.76810 -0.72735 -0.70438 -0.67721 -0.66818 -0.65182 -0.62502 -0.61251 -0.60096 -0.55491 -0.54135 -0.53701 -0.52121 -0.51094 -0.47390 -0.45251 -0.43061 -0.41651 -0.40534 -0.40164 -0.39026 -0.38647 -0.38330 -0.37013 -0.36559 -0.35799 -0.35537 -0.34419 -0.33996 -0.33406 -0.33161 -0.32416 -0.32281 -0.31390 -0.31071 -0.30113 -0.29813 -0.29097 -0.28546 -0.28228 -0.27533 -0.27442 -0.26874 -0.24597 -0.21963 -0.21594 -0.15434 -0.03375 -0.03188 0.06531 0.08133 0.08824 0.09351 0.09665 0.10300 0.10576 0.11332 0.12156 0.12485 0.12734 0.13193 0.13240 0.13713 0.14045 0.14280 0.15360 0.15377 0.15861 0.16585 0.17103 0.17230 0.17864 0.18444 0.18730 0.19095 0.19326 0.19984 0.20356 0.20667 0.21288 0.21661 0.22091 0.22231 0.23062 0.23662 0.23844 0.24574 0.25132 0.25556 0.26799 0.27107 0.27578 0.28229 0.29150 0.30125 0.30560 0.30843 0.31487 0.32429 0.33091 0.33832 0.34600 0.35187 0.35659 0.36164 0.36984 0.37311 0.37551 0.38661 0.39152 0.40076 0.40585 0.41213 0.41391 0.42587 0.43426 0.43956 0.44120 0.45536 0.47020 0.47744 0.48752 0.48843 0.50626 0.51557 0.52951 0.54405 0.54699 0.55195 0.57168 0.57977 0.59495 0.60382 0.61927 0.63181 0.65022 0.67265 0.67571 0.69611 0.71566 0.73563 0.77371 0.80353 0.86373 0.87458 0.89903 0.90333 0.91370 0.93432 0.93818 0.94880 0.95707 0.97459 0.99118 1.00353 1.02046 1.03138 1.04309 1.05418 1.06436 1.07560 1.08073 1.08684 1.09789 1.12059 1.12280 1.13149 1.15212 1.16255 1.17257 1.17647 1.18197 1.18937 1.19771 1.21032 1.22554 1.23315 1.24123 1.28363 1.30311 1.32285 1.32881 1.36068 1.39212 1.44085 1.47671 1.53638 1.56109 1.61520 22.34939 22.51919 22.55598 22.56567 22.57082 22.59033 22.61878 22.62828 22.65638 22.66915 22.68067 22.69016 22.70170 22.73875 22.74001 22.79364 31.57583 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 N 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 H H H H H H H -0.140453 0.302975 -0.076949 -0.554601 0.424029 -0.344978 -0.736898 -0.764272 -0.383000 -0.644623 -0.662311 -0.402178 -0.393402 -0.698503 -0.269009 -0.278811 -0.248225 0.181500 0.250156 0.184451 0.188838 0.216845 0.243200 0.204708 0.221438 0.252980 0.211187 0.204179 0.202283 0.190207 0.220959 0.210425 0.232321 0.227387 0.215378 0.226618 0.237616 0.236349 0.210103 0.214804 0.212598 0.222722 0.224404 0.227554 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 N C C C C C C C C C C C C C C C C -0.140453 0.302975 0.104550 -0.119994 0.424029 0.060705 -0.067552 -0.095926 0.009489 0.019082 0.007072 -0.164562 -0.157053 -0.060997 -0.046286 -0.054407 -0.020672 0.00000 1.69363206e-01 3.47072159e-02 1.06399217e-01 1.83496390e+02 1.06382245e+01 1.93840435e+02 -1.16404799e+01 2.57311126e+00 1.55742220e+02 -13.3004 -9.0779 0.0002 0.0005 0.0008 13.5623 20.4917 35.6796 60.3207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6806 35.5866 60.2704 79.8268 85.9083 95.8626 113.3138 145.9558 164.0388 181.7597 188.8110 203.2832 225.3382 227.4670 243.8920 249.4019 272.4742 288.1481 311.1160 337.6091 352.1991 373.0238 384.9806 411.7209 426.6225 450.0058 493.6941 503.4429 559.3122 603.8070 618.3974 689.9656 710.1366 737.2929 755.1025 781.5754 820.7498 850.0376 859.7587 898.3834 904.5338 921.8273 928.0634 951.3914 969.0186 969.3494 981.5675 991.0791 995.1802 1013.5494 1029.7573 1031.8197 1048.3072 1074.2967 1080.8488 1086.8707 1108.6731 1114.9827 1132.9994 1135.7635 1144.1831 1173.1759 1188.0985 1193.5485 1205.2996 1224.0180 1228.8517 1235.8125 1272.3255 1290.7410 1300.3069 1318.9096 1329.6225 1333.4231 1347.2499 1362.3205 1371.1158 1373.6099 1388.9634 1395.8706 1420.0704 1432.6889 1448.6545 1461.4311 1466.1139 1469.7919 1472.6068 1475.2937 1475.9788 1477.8785 1481.8287 1483.9871 1484.8454 1489.2639 1496.3353 1500.8723 1510.3754 1582.1890 1607.4183 2885.9609 2897.5956 2956.2167 2971.0144 2973.0574 2981.0227 2986.8569 2996.1331 3000.2470 3008.0328 3028.3307 3033.4247 3036.7554 3058.1510 3062.8330 3069.0679 3070.4177 3073.2169 3084.0145 3085.7238 3094.9693 3104.0724 3118.0770 3125.4919 3142.6650 3148.9638 3162.4039 2.3453 3.2644 3.3373 3.2923 1.6315 3.2549 2.0285 2.7521 2.1850 1.2460 1.6061 1.4653 1.0734 1.1670 2.6261 1.9484 3.0728 2.8037 2.9128 2.4140 3.1155 2.9535 2.8816 2.8578 2.6540 2.6232 2.8336 2.7731 2.8980 3.2760 6.3737 3.7368 1.6650 1.1185 2.1828 1.5365 3.0108 1.8135 1.2968 1.8392 1.9096 1.2406 1.4622 1.5540 2.3021 1.6245 1.3747 5.6476 1.3168 2.0371 2.2506 1.9447 2.4235 2.3235 1.2991 1.6359 1.9658 2.0188 2.0990 1.7721 2.1692 1.0627 2.2744 2.4429 1.2126 2.3662 2.3183 1.5970 1.3147 1.2333 1.0889 1.3900 1.2952 1.3923 1.4269 1.4051 1.2188 4.7798 1.2196 1.2039 1.1454 2.2074 1.1519 1.0712 1.0818 1.0555 1.0524 1.0739 1.0596 1.0679 1.5118 1.0775 1.1372 1.0551 1.0551 1.0615 1.0851 5.5850 5.9327 1.0540 1.0551 1.0592 1.0367 1.0357 1.0582 1.0448 1.0755 1.0993 1.0606 1.0780 1.0795 1.0988 1.1008 1.0992 1.1008 1.0994 1.0962 1.0994 1.0966 1.0965 1.0979 1.0841 1.0875 1.0915 1.0943 1.1006 0.0005 0.0024 0.0071 0.0124 0.0071 0.0176 0.0153 0.0345 0.0346 0.0243 0.0337 0.0357 0.0321 0.0356 0.0920 0.0714 0.1344 0.1372 0.1661 0.1621 0.2277 0.2421 0.2516 0.2854 0.2846 0.3130 0.4069 0.4141 0.5341 0.7037 1.4361 1.0481 0.4947 0.3582 0.7333 0.5530 1.1950 0.7720 0.5648 0.8746 0.9205 0.6211 0.7420 0.8287 1.2736 0.8993 0.7804 3.2683 0.7684 1.2330 1.4061 1.2199 1.5692 1.5800 0.8942 1.1386 1.4236 1.4787 1.5875 1.3468 1.6732 0.8617 1.8915 2.0504 1.0379 2.0887 2.0626 1.4370 1.2540 1.2105 1.0848 1.4246 1.3491 1.4585 1.5260 1.5364 1.3500 5.3136 1.3863 1.3821 1.3608 2.6695 1.4243 1.3479 1.3701 1.3434 1.3446 1.3771 1.3600 1.3742 1.9558 1.3980 1.4772 1.3787 1.3918 1.4089 1.4584 8.2374 9.0315 5.1721 5.2193 5.4540 5.3917 5.3939 5.5403 5.4917 5.6881 5.8304 5.6540 5.8245 5.8523 5.9702 6.0657 6.0754 6.1090 6.1065 6.1002 6.1608 6.1517 6.1884 6.2326 6.2102 6.2593 6.3514 6.3933 6.4854 0.6036 0.0722 0.0528 0.2037 0.0012 0.0936 0.0190 0.1072 1.0788 0.4192 0.0446 0.0799 0.2008 0.0480 0.7854 0.9572 0.2716 0.9250 0.5999 0.7478 7.2287 12.5346 12.4783 0.1483 1.0177 0.1171 0.4569 10.2954 1.9819 15.3671 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