Gaussian 09 GINC-KIMIK2023 CBGUSER 000045600 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15864.inp" -scrdir="/scratch/" chk=000045600.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045600 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 R46 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 20 17 20 7 8 32 12 13 33 5 6 7 21 8 22 23 9 24 25 26 27 28 29 10 30 31 11 12 13 14 15 16 17 19 34 35 36 18 37 18 38 39 40 41 42 43 44 1.3647 1.425 1.4609 1.4626 1.021 1.3691 1.3766 1.0108 1.5273 1.519 1.5206 1.0997 1.5254 1.0944 1.0955 1.5296 1.0964 1.0979 1.0964 1.0942 1.0945 1.0957 1.5073 1.0988 1.0903 1.4059 1.3593 1.3965 1.4091 1.4757 1.3995 1.3996 1.498 1.0951 1.0947 1.0948 1.3978 1.0848 1.3934 1.0877 1.0936 1.0937 1.0916 1.0947 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 8 12 12 13 5 5 5 6 6 7 4 4 4 8 8 22 4 4 4 9 9 24 2 2 2 4 4 26 2 2 2 5 5 28 6 6 6 10 10 30 9 9 11 10 10 13 3 3 10 3 3 11 11 11 17 12 12 12 34 34 35 13 13 18 1 1 14 16 16 17 14 14 14 39 39 40 1 1 1 42 42 43 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 32 32 13 33 33 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 11 12 12 13 14 14 10 15 15 11 16 16 17 19 19 34 35 36 35 36 36 18 37 37 14 18 18 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.9511 105.6765 108.4902 108.4473 110.1784 125.1934 124.6282 113.566 103.3616 108.5271 113.2993 109.0753 108.7549 104.9095 112.4262 110.6819 109.3882 111.3818 108.0717 111.4644 110.3414 108.9623 110.4948 109.5904 105.8175 102.0639 110.2392 111.5806 112.2672 112.277 108.3556 105.676 111.2567 109.8324 111.9406 110.4393 107.7104 111.7565 108.6217 112.1276 108.5243 110.9651 104.5037 125.7645 124.5863 109.6492 106.1243 135.1046 118.7712 106.9349 120.9982 132.0668 107.1132 130.2216 122.6652 119.1904 122.0637 118.7459 111.9135 110.3877 110.6831 107.8872 107.6203 108.2104 117.5416 121.4605 120.9979 120.479 118.7319 120.7891 121.0426 118.947 120.0104 110.2928 113.6503 110.4309 105.4304 110.5267 106.3427 111.3177 110.1281 108.2668 109.8466 108.6133 108.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 20 20 17 17 17 8 8 8 32 32 32 7 7 7 32 32 32 13 13 33 33 12 12 33 33 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 30 30 31 31 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 3 3 3 10 10 10 3 3 11 11 11 11 19 19 11 11 11 17 17 17 13 13 37 37 1 1 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 14 18 42 43 44 4 26 27 4 26 27 5 28 29 5 28 29 10 15 10 15 11 16 11 16 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 10 30 31 11 12 11 12 11 12 13 14 13 14 3 15 3 15 3 16 3 16 17 19 17 19 34 35 36 34 35 36 18 37 18 37 1 18 1 18 39 40 41 39 40 41 17 38 17 38 16 38 16 38 -89.9928 90.0149 53.7099 -68.3745 173.025 43.0296 -76.4283 163.1224 -73.0995 167.4425 46.9933 -30.2781 -151.9855 88.8516 85.8802 -35.8272 -154.9901 0.0011 -179.9466 179.9639 0.0161 0.0047 179.9898 -179.9583 0.0268 143.4273 24.6423 -96.3219 20.2567 -98.5283 140.5075 -95.0921 146.1229 25.1587 61.835 -61.3267 -177.0971 179.374 56.2122 -59.5581 -59.3389 177.4993 61.7289 -38.4617 79.5577 -158.0659 -161.8086 -43.7892 78.5872 76.7243 -165.2563 -42.8799 5.2587 126.5241 -113.4683 126.0705 -112.6641 7.3435 -114.5263 6.7391 126.7467 178.6962 58.9968 -55.9834 -58.2296 -177.929 67.0908 57.9955 -61.7038 -176.684 90.007 -89.9713 -150.2363 29.7854 -35.9536 144.068 -179.9717 0.0046 0.0094 179.9856 179.9748 -0.0856 -0.0065 179.9331 -0.0084 -179.9949 -179.9893 0.0242 -179.9865 0.0496 -0.0126 -179.9764 -8.3762 111.8022 -128.4179 171.6912 -68.1305 51.6495 179.9936 -0.0034 -0.0233 179.9796 -179.9909 0.0013 -0.0259 179.9663 61.4322 179.5716 -61.0262 -118.5318 -0.3923 119.0099 0.0112 179.9601 -179.9918 -0.0428 179.9917 0.0432 -0.0006 -179.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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= 14196 NPrTT= 71368 LenC2= 12577 LenP2D= 40007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.59D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00152 0.00379 0.00393 0.00423 0.00523 0.00693 0.00735 0.01303 0.01521 0.01558 0.01809 0.01918 0.02027 0.02036 0.02091 0.02117 0.02155 0.02242 0.02284 0.02390 0.02483 0.02597 0.02840 0.03557 0.03913 0.04124 0.04275 0.04525 0.04834 0.04921 0.05277 0.05474 0.05732 0.05896 0.06243 0.06318 0.07176 0.07221 0.07245 0.07264 0.07419 0.08582 0.08670 0.08848 0.09019 0.09554 0.10069 0.10155 0.10724 0.11400 0.12481 0.12873 0.13669 0.15598 0.15834 0.15932 0.15969 0.15998 0.16005 0.16012 0.16023 0.16088 0.16145 0.16475 0.16548 0.19676 0.21514 0.21857 0.22288 0.22531 0.22836 0.24043 0.24574 0.24874 0.25043 0.25159 0.25239 0.27929 0.28603 0.29334 0.29915 0.30082 0.30976 0.31761 0.32517 0.33258 0.33745 0.33877 0.33977 0.34026 0.34125 0.34187 0.34194 0.34220 0.34245 0.34282 0.34291 0.34301 0.34329 0.34409 0.34439 0.34507 0.34567 0.34668 0.34772 0.34933 0.35092 0.35180 0.35420 0.35621 0.35997 0.39989 0.41041 0.42270 0.43770 0.44127 0.45244 0.45796 0.45872 0.46532 0.47538 0.49532 0.51350 0.52227 0.54062 RFO step: Lambda=-1.09206263D-07. 1 2 0.00120269 0.00000075 0.00000059 0.00000024 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 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 D113 D114 D115 D116 D117 D118 D119 D120 2.68356 2.75647 2.81287 2.82950 1.94823 2.65481 2.64384 1.92250 2.95483 2.91577 2.94941 2.10047 2.97617 2.09177 2.08671 2.94012 2.09675 2.09696 2.09584 2.08669 2.08713 2.09018 2.86197 2.09652 2.08649 2.76657 2.65087 2.72615 2.70020 2.84045 2.65702 2.68533 2.86753 2.09381 2.09296 2.08260 2.66099 2.07025 2.69441 2.06634 2.09235 2.07889 2.08791 2.09492 2.09492 2.08027 2.05550 1.83261 1.92689 1.93295 1.91293 2.18149 2.18861 2.00364 1.78959 1.89772 1.98825 1.89600 1.88262 1.83771 1.92183 1.95047 1.92586 1.95536 1.87338 1.98484 1.90846 1.91332 1.90805 1.89300 1.85140 1.85406 1.90272 1.93247 1.91027 1.98090 1.88245 1.87572 1.92191 1.90107 1.97131 1.91764 1.87553 1.98563 1.88492 1.90118 1.91331 1.92691 1.84625 2.24972 2.16633 1.86667 1.86470 2.33622 2.08224 1.90479 2.10031 2.27806 1.87569 2.26388 2.14361 2.04460 2.14723 2.09133 1.95444 1.95110 1.92937 1.87477 1.87332 1.87708 2.05418 2.12536 2.10364 2.01187 2.13106 2.14024 2.10149 2.07878 2.10291 1.94345 1.92664 1.94381 1.87935 1.87469 1.89356 1.94995 1.94900 1.83540 1.90732 1.91082 1.90983 -3.11979 0.02514 1.05909 -1.08309 3.13044 0.64659 -1.41029 2.80467 -1.43746 2.78885 0.72062 -0.42720 -2.58106 1.64954 1.65279 -0.50107 -2.55365 0.00185 3.13636 3.12545 -0.02323 -0.00286 3.13505 -3.12637 0.01154 2.48838 0.41242 -1.66794 0.32287 -1.75308 2.44974 -1.66738 2.53986 0.45949 1.14873 -0.98938 -3.01222 -3.07833 1.06674 -0.95610 -0.97963 -3.11774 1.14260 -0.60085 1.45102 -2.72836 -2.77654 -0.72468 1.37913 1.40044 -2.83088 -0.72707 0.05098 2.17428 -2.01510 2.12424 -2.03564 0.05816 -2.07272 0.05058 2.14439 3.10025 0.97210 -1.02526 -1.04460 3.11043 1.11307 0.96676 -1.16139 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0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00017 -0.00047 -0.00038 -0.00026 -0.00004 0.00007 -0.00002 0.00007 -0.00006 -0.00003 0.00027 -0.00004 -0.00023 -0.00009 0.00002 0.00003 -0.00005 0.00011 -0.00002 0.00004 -0.00001 -0.00007 0.00008 -0.00001 -0.00002 -0.00009 -0.00028 0.00007 0.00002 0.00018 0.00009 0.00009 0.00002 -0.00030 0.00024 -0.00006 -0.00002 0.00018 0.00002 0.00009 -0.00005 -0.00026 0.00003 -0.00022 0.00022 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00006 0.00006 -0.00010 -0.00001 0.00011 -0.00008 0.00012 -0.00001 -0.00004 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00009 -0.00004 0.00013 -0.00002 -0.00005 0.00008 0.00036 -0.00006 -0.00029 -0.00017 0.00003 0.00014 -0.00009 -0.00008 -0.00001 0.00008 0.00008 0.00002 0.00011 -0.00001 -0.00002 0.00000 0.00003 0.00092 0.00110 0.00112 0.00170 0.00188 0.00190 -0.00098 -0.00135 -0.00116 -0.00184 -0.00221 -0.00203 -0.00043 -0.00049 0.00047 0.00040 0.00053 0.00032 -0.00036 -0.00058 0.00024 0.00034 0.00033 -0.00009 0.00001 0.00000 0.00021 0.00031 0.00030 -0.00085 -0.00097 -0.00090 -0.00068 -0.00080 -0.00073 -0.00083 -0.00095 -0.00088 -0.00057 -0.00095 -0.00070 -0.00077 -0.00115 -0.00090 -0.00073 -0.00110 -0.00085 0.00070 0.00095 0.00104 0.00065 0.00089 0.00099 0.00067 0.00091 0.00101 0.00017 0.00010 0.00002 0.00024 0.00017 0.00009 0.00025 0.00018 0.00010 0.00162 0.00042 0.00173 0.00053 0.00157 0.00037 -0.00086 -0.00107 0.00018 -0.00003 0.00111 0.00118 0.00014 0.00021 -0.00044 -0.00024 -0.00026 -0.00006 0.00000 -0.00067 -0.00023 -0.00091 0.00030 0.00028 0.00037 0.00022 0.00020 0.00029 0.00046 0.00058 0.00022 0.00033 0.00026 0.00038 0.00091 0.00103 0.00129 0.00127 0.00122 0.00060 0.00058 0.00053 -0.00007 0.00020 -0.00019 0.00008 -0.00010 -0.00038 -0.00023 -0.00051 2.68381 2.75660 2.81314 2.82961 1.94836 2.65491 2.64387 1.92251 2.95481 2.91579 2.94943 2.10054 2.97617 2.09180 2.08671 2.94002 2.09676 2.09697 2.09585 2.08666 2.08711 2.09020 2.86206 2.09654 2.08650 2.76651 2.65085 2.72622 2.70026 2.84043 2.65703 2.68532 2.86752 2.09383 2.09296 2.08261 2.66102 2.07025 2.69437 2.06636 2.09235 2.07892 2.08794 2.09490 2.09488 2.08028 2.05533 1.83214 1.92651 1.93269 1.91290 2.18156 2.18859 2.00371 1.78952 1.89769 1.98851 1.89596 1.88239 1.83762 1.92185 1.95049 1.92581 1.95547 1.87336 1.98488 1.90844 1.91325 1.90813 1.89298 1.85138 1.85397 1.90244 1.93253 1.91029 1.98108 1.88255 1.87581 1.92193 1.90077 1.97155 1.91758 1.87551 1.98582 1.88494 1.90127 1.91326 1.92665 1.84628 2.24950 2.16655 1.86669 1.86470 2.33623 2.08223 1.90479 2.10035 2.27801 1.87569 2.26382 2.14366 2.04450 2.14721 2.09144 1.95437 1.95122 1.92936 1.87473 1.87331 1.87710 2.05413 2.12537 2.10368 2.01179 2.13102 2.14037 2.10147 2.07873 2.10299 1.94381 1.92659 1.94351 1.87917 1.87471 1.89370 1.94986 1.94893 1.83539 1.90740 1.91091 1.90985 -3.11968 0.02513 1.05907 -1.08308 3.13047 0.64751 -1.40920 2.80579 -1.43576 2.79072 0.72252 -0.42818 -2.58241 1.64838 1.65095 -0.50328 -2.55568 0.00142 3.13587 3.12592 -0.02282 -0.00233 3.13537 -3.12673 0.01096 2.48862 0.41276 -1.66761 0.32278 -1.75307 2.44975 -1.66717 2.54016 0.45979 1.14788 -0.99035 -3.01312 -3.07902 1.06594 -0.95683 -0.98047 -3.11869 1.14172 -0.60142 1.45007 -2.72906 -2.77732 -0.72583 1.37823 1.39971 -2.83198 -0.72793 0.05168 2.17523 -2.01406 2.12489 -2.03475 0.05915 -2.07205 0.05149 2.14540 3.10042 0.97221 -1.02524 -1.04437 3.11061 1.11316 0.96701 -1.16121 3.12453 1.55389 -1.55156 -2.61684 0.56090 -0.58979 2.58795 -3.11177 0.03838 -0.00146 -3.13449 3.11224 -0.02124 0.00006 -3.13342 0.00231 -3.13572 3.13683 -0.00120 3.13140 -0.00296 -0.00080 -3.13516 -1.19576 0.90901 2.99957 1.93695 -2.24147 -0.15091 -3.13618 0.00481 0.00099 -3.14120 -3.13532 0.00304 -0.00071 3.13765 1.21131 -2.98540 -0.88084 -1.92287 0.16361 2.26816 0.00122 3.14027 -3.13978 -0.00073 3.13480 -0.00422 -0.00334 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.006338 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.674706e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 20 17 20 7 8 32 12 13 33 5 6 7 21 8 22 23 9 24 25 26 27 28 29 10 30 31 11 12 13 14 15 16 17 19 34 35 36 18 37 18 38 39 40 41 42 43 44 1.4201 1.4587 1.4885 1.4973 1.031 1.4049 1.3991 1.0173 1.5636 1.543 1.5608 1.1115 1.5749 1.1069 1.1042 1.5558 1.1096 1.1097 1.1091 1.1042 1.1045 1.1061 1.5145 1.1094 1.1041 1.464 1.4028 1.4426 1.4289 1.5031 1.406 1.421 1.5174 1.108 1.1075 1.1021 1.4081 1.0955 1.4258 1.0935 1.1072 1.1001 1.1049 1.1086 1.1086 1.1008 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 8 12 12 13 5 5 5 6 6 7 4 4 4 8 8 22 4 4 4 9 9 24 2 2 2 4 4 26 2 2 2 5 5 28 6 6 6 10 10 30 9 9 11 10 10 13 3 3 10 3 3 11 11 11 17 12 12 12 34 34 35 13 13 18 1 1 14 16 16 17 14 14 14 39 39 40 1 1 1 42 42 43 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 32 32 13 33 33 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 11 12 12 13 14 14 10 15 15 11 16 16 17 19 19 34 35 36 35 36 36 18 37 37 14 18 18 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.7712 105.001 110.4028 110.7499 109.6029 124.9903 125.398 114.8001 102.5358 108.7314 113.9181 108.6329 107.8662 105.293 110.1125 111.7536 110.3434 112.0339 107.3369 113.7232 109.3464 109.6251 109.3234 108.4607 106.0775 106.2298 109.0178 110.7222 109.4504 113.4974 107.8566 107.4706 110.1174 108.9233 112.9477 109.8726 107.4597 113.7684 107.998 108.9295 109.6247 110.404 105.7825 128.8992 124.1218 106.9521 106.8392 133.8556 119.3034 109.1363 120.3389 130.5234 107.4692 129.7107 122.8197 117.147 123.027 119.8244 111.9814 111.7899 110.5449 107.4162 107.3333 107.5486 117.6961 121.7742 120.5298 115.2719 122.1008 122.627 120.4066 119.1053 120.4879 111.3516 110.3885 111.3719 107.6787 107.4116 108.4931 111.7237 111.6697 105.1606 109.2814 109.482 109.425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 20 20 17 17 17 8 8 8 32 32 32 7 7 7 32 32 32 13 13 33 33 12 12 33 33 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 30 30 31 31 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 3 3 3 10 10 10 3 3 11 11 11 11 19 19 11 11 11 17 17 17 13 13 37 37 1 1 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 14 18 42 43 44 4 26 27 4 26 27 5 28 29 5 28 29 10 15 10 15 11 16 11 16 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 10 30 31 11 12 11 12 11 12 13 14 13 14 3 15 3 15 3 16 3 16 17 19 17 19 34 35 36 34 35 36 18 37 18 37 1 18 1 18 39 40 41 39 40 41 17 38 17 38 16 38 16 -178.751 1.4401 60.6815 -62.0562 179.361 37.0468 -80.8037 160.6957 -82.3603 159.7892 41.2886 -24.4767 -147.8841 94.5116 94.6981 -28.7093 -146.3136 0.106 179.7002 179.075 -1.3308 -0.164 179.6252 -179.1278 0.6614 142.5735 23.6302 -95.5657 18.4993 -100.4441 140.36 -95.5337 145.523 26.3271 65.8174 -56.6872 -172.5877 -176.3755 61.1199 -54.7806 -56.1289 -178.6334 65.4661 -34.426 83.1371 -156.3234 -159.0843 -41.5212 79.0183 80.2392 -162.1977 -41.6582 2.9208 124.5771 -115.4566 121.7097 -116.6339 3.3324 -118.7582 2.8982 122.8645 177.6315 55.6975 -58.743 -59.8513 178.2147 63.7742 55.3912 -66.5428 179.0167 88.9384 -88.9219 -150.0326 32.1071 -33.8825 148.2572 -178.2424 2.2602 -0.0941 -179.5915 178.2548 -1.2845 -0.0044 -179.5438 0.1574 -179.6497 179.7418 -0.0653 179.4159 -0.1314 -0.0325 -179.5798 -68.5294 52.0664 171.8413 110.9664 -128.4379 -8.663 -179.7164 0.2425 0.0443 -179.9967 -179.6553 0.1524 -0.0929 179.7149 69.3289 -171.1237 -50.5383 -110.2068 9.3406 129.9261 0.0738 179.913 -179.8856 -0.0465 179.617 -0.2199 -0.1778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.697015 0.000000 5.485021 8.135827 0.000000 7.136030 2.318379 5.880801 0.000000 6.795718 2.381591 6.619977 1.527344 0.000000 6.119278 3.696385 4.442672 1.518994 2.548577 0.000000 7.953153 1.460893 6.910372 1.520567 2.391299 2.539020 0.000000 7.873054 1.462639 8.016375 2.420466 1.525436 3.714076 2.329860 0.000000 5.628751 4.810343 3.651955 2.519426 3.055757 1.529619 3.890494 4.514895 0.000000 4.985924 6.138291 2.192302 3.860878 4.450299 2.514097 5.052744 5.884552 1.507251 0.000000 3.676045 6.922537 2.230849 4.781309 5.101660 3.421433 5.869705 6.498885 2.593299 1.405871 0.000000 5.917093 7.000770 1.369101 4.714316 5.551724 3.371581 5.815349 6.945270 2.538768 1.359265 2.260361 0.000000 4.128321 8.123911 1.376619 5.943098 6.426035 4.494565 6.966048 7.814946 3.705501 2.239906 1.396498 2.251615 0.000000 2.399816 7.008912 3.557502 5.112380 5.063308 3.946058 6.117026 6.361219 3.292904 2.601643 1.409064 3.655135 2.414514 0.000000 7.385965 7.156308 2.476556 4.955074 6.017263 3.850017 5.981188 7.322412 3.206885 2.591007 3.716284 1.475737 3.649587 5.089637 0.000000 3.661548 9.247435 2.518268 7.153529 7.514560 5.712726 8.105718 8.861015 4.990904 3.585722 2.453230 3.621641 1.399463 2.830602 4.957607 0.000000 1.364747 8.267659 4.121290 6.461348 6.366378 5.271911 7.371741 7.589297 4.671226 3.799421 2.422399 4.612475 2.763822 1.399603 6.087670 2.429813 0.000000 2.373229 9.286632 3.722790 7.351803 7.462410 6.014245 8.260779 8.735441 5.359447 4.173095 2.800251 4.597092 2.391940 2.428338 6.031437 1.397800 1.393360 0.000000 2.815626 6.069070 4.770348 4.451261 4.018291 3.660800 5.422395 5.213058 3.199074 3.212215 2.543756 4.510565 3.806865 1.498038 5.798781 4.327958 2.493929 3.785443 0.000000 1.425027 8.691958 6.260793 7.387920 7.062886 6.427532 7.952721 7.937701 6.265762 5.718743 4.477017 6.665195 4.940249 3.235633 8.108356 4.457703 2.378259 3.208084 3.413055 0.000000 7.922307 2.681825 6.076527 1.099707 2.146986 2.146751 2.144005 2.946619 2.746279 4.137490 5.262581 4.788694 6.339787 5.774024 4.735743 7.638292 7.160024 7.971543 5.209707 8.297756 0.000000 5.797741 3.158697 6.329063 2.192257 1.094444 2.629642 2.988119 2.152487 3.008516 4.187685 4.547754 5.431070 5.919527 4.260528 6.151637 6.874745 5.484836 6.663161 3.074831 6.023121 3.020953 0.000000 7.090237 3.098223 6.765732 2.171362 1.095509 3.108293 3.272993 2.178445 3.133700 4.586500 5.307738 5.651526 6.624588 5.318699 6.042912 7.745302 6.641787 7.726373 4.285984 7.540904 2.308111 1.772515 0.000000 5.417846 3.931669 4.556569 2.160379 2.817714 1.096387 2.769139 3.835748 2.171668 2.759003 3.227117 3.749271 4.333735 3.465737 4.501746 5.378104 4.682614 5.498630 3.133160 5.545452 3.062224 2.518519 3.582563 0.000000 6.772362 4.117783 4.261688 2.143968 3.481915 1.097913 2.774093 4.470032 2.161325 2.743863 3.781959 3.168089 4.581870 4.558059 3.350799 5.839812 5.805285 6.343264 4.545301 7.038254 2.476279 3.684163 4.027808 1.750341 0.000000 7.459457 2.108200 6.892307 2.185791 2.816132 2.714344 1.096402 2.712649 4.168586 5.127840 5.723446 5.953988 6.798664 5.824350 6.310691 7.814865 6.965075 7.864803 5.139428 7.288208 3.065884 3.034685 3.855912 2.496860 2.967265 0.000000 8.722356 2.123095 7.057669 2.184264 3.355825 2.974036 1.094249 3.295775 4.342003 5.397369 6.343053 5.929600 7.299478 6.778719 5.858408 8.488600 8.031008 8.793065 6.260186 8.724670 2.409081 4.015978 4.103540 3.349777 2.796126 1.776262 0.000000 8.568036 2.120888 8.790224 3.226374 2.184653 4.590429 3.260942 1.094546 5.186180 6.621206 7.266501 7.677739 8.604971 7.105432 7.991579 9.663604 8.336507 9.517975 5.887662 8.706356 3.473420 2.860749 2.336879 4.821167 5.357286 3.767530 4.103529 0.000000 7.558413 2.104113 8.352621 3.119975 2.166764 4.159141 2.819856 1.095695 5.024958 6.260535 6.666987 7.402530 7.995343 6.328685 7.937479 8.916663 7.436401 8.643211 5.090984 7.458034 3.861130 2.275218 2.944894 3.986389 4.952707 2.776051 3.842793 1.768682 0.000000 6.602456 4.983906 3.971626 2.738971 3.398749 2.149554 4.163152 4.806678 1.098831 2.128760 3.409141 2.687020 4.324086 4.254481 2.867488 5.674264 5.604874 6.191007 4.193186 7.319762 2.505974 3.649792 3.221723 3.066561 2.487844 4.680838 4.448990 5.332533 5.505691 0.000000 5.233849 4.851229 4.299132 2.766160 2.708945 2.187417 4.196153 4.230935 1.090276 2.153245 2.801897 3.355145 4.081273 3.082366 4.146735 5.223869 4.461471 5.351925 2.617608 5.946801 3.073890 2.477813 2.597154 2.582433 3.082952 4.452477 4.852616 4.783251 4.677907 1.730955 0.000000 9.395631 1.021004 8.417688 2.594623 2.778750 4.071040 2.030453 2.031466 5.037386 6.434227 7.364491 7.193171 8.536643 7.575920 7.166689 9.737589 8.891747 9.871992 6.682522 9.497673 2.518938 3.748980 3.186056 4.535594 4.397097 2.936529 2.326503 2.267163 2.909362 4.986763 5.114307 0.000000 6.219431 8.993621 1.010828 6.749845 7.569997 5.320365 7.728412 8.951073 4.581699 3.167458 3.205039 2.119300 2.120924 4.473299 2.746994 2.864523 4.861074 4.219009 5.748608 6.979847 6.880315 7.317556 7.706140 5.460542 5.005944 7.718532 7.779713 9.727984 9.307937 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5.724282 1.808188 0.000000 2.044359 10.683621 7.462943 9.200118 8.781613 8.205929 9.999461 9.798264 7.748388 7.094575 5.727510 7.994551 6.065248 4.443607 9.495470 5.340612 3.343246 3.935007 4.614597 1.100830 10.013597 7.724919 9.040990 7.414682 8.829072 9.406697 10.815849 10.493530 9.360785 8.728116 7.263510 11.528834 8.124745 9.977489 9.991587 9.887715 6.014671 3.609472 5.174845 3.799500 5.416219 1.804103 1.803472 0.000000 0.4753330 0.1778432 0.1354631 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= 240 241 241 241 241 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 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 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= 14196 NPrTT= 71368 LenC2= 12359 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.18D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.346392540497 -845.468151530892 -0.121758990396 -845.710932647093 -0.242781116201 -845.726466783261 -0.015534136168 -845.754494690480 -0.028027907219 -845.755720340388 -0.001225649908 -845.755776598499 -0.000056258111 -845.755793724626 -0.000017126127 -845.755490586568 0.000303138058 -845.755490899779 -0.000000313212 -845.755491169900 -0.000000270121 -845.755491308176 -0.000000138276 -845.755491321378 -0.000000013202 -845.755491322025 -0.000000000646 -845.755491322146 -0.000000000122 -845.755491322192 -0.000000000045 -845.755491322 16 8.431805418918e+02 -5.106058173734e+03 1.848358780730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58957938e-02 -1.37575353e+00 -2.69953625e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009552871 0.030386610 0.028706062 -0.031321416 0.007883403 -0.014360637 0.030111990 -0.018646874 -0.010555975 0.020123413 -0.004939948 -0.006223538 0.010738488 0.003619216 0.016363457 -0.003097019 -0.002727964 0.004998021 -0.005050386 -0.006612876 -0.000927065 -0.006019865 0.011179157 0.004322688 0.008595131 -0.014558631 -0.002246823 -0.053153734 0.022199916 0.022418152 0.007310746 0.021553113 0.001784069 0.000303044 -0.017276546 -0.004662254 0.028839725 -0.005668808 -0.007991033 -0.008259239 0.015878498 0.004425875 -0.006194484 -0.004762099 0.001174109 0.004504742 -0.002471446 -0.001002470 -0.012119496 -0.023955429 -0.004789092 0.021657615 -0.014032310 -0.008226556 -0.002018644 0.006659960 0.002760205 0.000422757 0.008721351 -0.010176980 -0.003170792 -0.006048405 0.001353027 0.008546952 0.000500593 0.000099456 0.002555841 0.000283093 0.006305710 0.002938409 0.006463112 -0.002690812 0.002208709 -0.006510420 -0.004135722 0.004325680 0.004329981 -0.003611960 -0.003765529 -0.003134690 -0.004924323 -0.006391678 0.002307095 0.002093019 -0.000114287 0.006386884 -0.003221337 -0.005089807 -0.005921595 0.002245806 -0.000821695 0.007659434 0.001322681 -0.009797418 -0.005020386 0.000651921 0.003221012 -0.005043509 -0.001641810 0.003095259 -0.004516231 -0.002058806 -0.004103604 -0.004669261 0.005985683 -0.006451069 -0.001701332 -0.002239065 0.006355136 -0.003822162 -0.001883378 0.004103951 0.004346482 0.000239130 -0.007151072 -0.002108925 0.004744713 0.007209881 0.003650098 -0.000633991 -0.010324898 -0.002033529 -0.001817516 -0.008054738 -0.001443190 -0.006019933 0.004532517 -0.001245696 -0.009660354 0.001217002 0.004864266 0.003707647 0.053153734 0.010723710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.787691583236 -845.787724636583 -0.000033053348 -845.788018529727 -0.000293893144 -845.788017800257 0.000000729470 -845.788019204226 -0.000001403969 -845.788019252340 -0.000000048114 -845.788019317288 -0.000000064949 -845.788019319492 -0.000000002204 -845.788019319696 -0.000000000204 -845.788019319751 -0.000000000055 -845.788019319735 0.000000000016 -845.788019320 11 8.414396421847e+02 -5.014638843828e+03 1.803846297761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773043 -14.027333 -13.969640 -9.940617 -9.939445 -9.929016 -9.921621 -9.907249 -9.905618 -9.901733 -9.896551 -9.895436 -9.892394 -9.891317 -9.890796 -9.888633 -9.886183 -9.884637 -9.883075 -9.871145 -0.946826 -0.884948 -0.822409 -0.755173 -0.727100 -0.700883 -0.681674 -0.679938 -0.651092 -0.639256 -0.632422 -0.610468 -0.590431 -0.559135 -0.530698 -0.529083 -0.519978 -0.494314 -0.485484 -0.460451 -0.448265 -0.446091 -0.423126 -0.411371 -0.401728 -0.398914 -0.387742 -0.386463 -0.371993 -0.370468 -0.365289 -0.361964 -0.361628 -0.357098 -0.344660 -0.338490 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13232 0.85939 0.94190 0.90311 1.10588 1.02501 1.30081 0.29402 0.25574 0.46910 1.15947 0.83088 0.84658 0.74901 0.98687 0.96768 1.05736 0.23306 0.15654 0.25235 1.15911 0.83114 0.82261 0.73887 0.99715 0.98343 1.14765 0.17288 0.16404 0.44060 1.17438 0.81408 0.72679 0.54800 0.86781 0.87468 0.85857 0.04131 0.07510 0.06679 1.17433 0.81418 0.72454 0.63178 0.87543 0.86485 0.90866 0.13527 0.11694 0.22785 1.17433 0.81412 0.72520 0.64709 0.85536 0.91690 0.87342 0.06670 0.25672 0.13888 1.17437 0.81416 0.73180 0.64449 0.82265 0.90359 0.89466 0.15144 0.24623 0.13417 1.17437 0.81423 0.73180 0.63537 0.86444 0.87867 0.87223 0.14295 0.15509 0.19123 1.17424 0.81410 0.71601 0.71629 0.86455 0.92975 0.88347 0.09666 0.20431 0.15508 1.17428 0.81388 0.73707 0.43434 0.89016 0.87833 0.84504 -0.13489 -0.08371 0.19438 1.17430 0.81377 0.74437 0.50355 0.88431 0.91776 0.81996 -0.03930 -0.04022 0.20836 1.17437 0.81401 0.75300 0.37228 0.79582 0.93722 0.82867 -0.01730 -0.01003 0.20407 1.17429 0.81394 0.75752 0.28899 0.94202 0.81132 0.85223 -0.06971 0.00506 0.17725 1.17432 0.81382 0.74501 0.44774 0.88323 0.90443 0.80905 -0.03190 -0.11755 0.19851 1.17416 0.81433 0.72093 0.71278 0.92570 0.88871 0.92727 0.23241 0.19154 0.22277 1.17430 0.81414 0.74057 0.54753 0.90552 0.91823 0.81528 0.10449 0.13107 0.25027 1.17443 0.81386 0.76600 0.37561 0.94170 0.74218 0.84907 -0.02369 0.00370 0.19649 1.17430 0.81413 0.74284 0.54335 0.90821 0.90895 0.82150 0.14464 0.03504 0.27858 1.17417 0.81425 0.71974 0.74440 0.89786 0.92675 0.91214 0.20943 0.24338 0.22165 1.17435 0.81431 0.74756 0.68208 0.77112 0.91800 0.94506 0.09622 0.20555 0.18340 0.51798 0.27020 0.51529 0.26139 0.51626 0.26261 0.51336 0.27531 0.51422 0.27649 0.51512 0.27367 0.51708 0.25021 0.51729 0.26724 0.51690 0.26208 0.51458 0.29331 0.51730 0.24548 0.50870 0.24087 0.49549 0.20926 0.50754 0.25285 0.50813 0.26184 0.50969 0.24493 0.51581 0.25978 0.51673 0.24868 0.50903 0.26686 0.50774 0.21514 0.51197 0.26510 0.51201 0.27266 0.51221 0.27302 0.51367 0.24825 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287271 -0.239793 -0.457473 -0.047504 -0.473825 -0.468717 -0.517555 -0.460374 -0.554460 0.251107 0.013133 0.147894 0.247101 0.173358 -0.810600 -0.401402 0.160655 -0.371538 -0.863781 -0.537647 0.211819 0.223319 0.221137 0.211338 0.209287 0.211213 0.232710 0.215467 0.221021 0.192106 0.237219 0.250434 0.295248 0.239615 0.230030 0.245381 0.224411 0.234585 0.224108 0.277119 0.222936 0.215334 0.214769 0.238086 0.00000 7.84386664e-01 -1.19045310e+00 2.06275630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9937 -3.0258 0.5243 3.6613 -114.9879 -104.2602 -124.7977 7.0650 -14.2945 2.0350 -0.3060 10.4218 -10.1158 7.0650 -14.2945 2.0350 206.8980 -50.9216 27.1628 70.2846 -28.0659 44.3286 19.2298 -6.7358 -5.3053 -11.5263 -7535.4112 -2505.4777 -420.4582 208.4058 -367.5250 -199.6691 -2.4881 140.6932 4.9468 -1472.7695 -1365.0455 -535.4030 58.9715 -4.5751 -66.4764 0 -845.7880193 4.677E-9 2.739E-5 -0.2274843,7.7483351,-7.5208508,5.2526364,-10.6276451,1.5129423 C01 [X(C17H24N2O1)] 0.7843867 -1.1904531 0.2062756 @ -0.000050639 0.000084401 0.000034792 -0.000111139 0.000066350 -0.000056499 0.000050399 -0.000021717 0.000050858 0.000031563 0.000021469 -0.000026817 -0.000013262 -0.000003224 0.000011008 -0.000000345 -0.000007580 0.000034849 0.000049544 -0.000068164 0.000001533 0.000040571 -0.000010806 0.000052766 -0.000017184 0.000009243 0.000001510 -0.000015562 -0.000018055 -0.000039426 -0.000000939 -0.000013770 0.000040879 -0.000007393 0.000006575 -0.000012374 -0.000012035 0.000011092 -0.000033992 0.000000680 0.000072789 0.000005146 -0.000000043 0.000007601 0.000002212 0.000014306 -0.000009209 -0.000005386 -0.000001462 -0.000140855 -0.000028109 -0.000007067 0.000018107 -0.000001347 0.000004931 -0.000000033 0.000016199 0.000076512 0.000018191 -0.000020461 -0.000013806 -0.000011790 0.000003669 0.000005469 0.000008319 -0.000000401 0.000005337 -0.000003544 -0.000002289 -0.000000692 0.000000597 -0.000005497 -0.000003540 -0.000000549 0.000002012 -0.000001221 0.000022072 0.000006917 -0.000001426 0.000013763 -0.000006122 -0.000006190 0.000009158 -0.000013807 0.000003583 -0.000003606 -0.000017682 0.000007755 0.000001259 -0.000000985 0.000008493 0.000014045 -0.000002830 0.000009010 -0.000034538 0.000037530 -0.000000403 -0.000000281 -0.000016700 0.000000621 0.000000683 -0.000005505 -0.000002503 -0.000004876 -0.000001618 -0.000001089 0.000000327 -0.000002267 -0.000002371 -0.000000440 -0.000005280 0.000010229 -0.000001427 -0.000002968 -0.000017162 0.000008170 -0.000001730 0.000011264 -0.000002788 0.000007614 -0.000008014 -0.000024732 -0.000011627 -0.000011626 -0.000011185 0.000008087 -0.000016003 0.000000568 -0.000001805 -0.000007152 -0.000001610 0.000005944 248.19469999999984 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000045600 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17254.inp" -scrdir="/scratch/" chk=000045600-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045600 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000375 0.000090 0.122013 0.026073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.442964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.5648830421 248 576 248 74 74 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 0 248.19469999999984 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.055434 0.000000 5.577401 8.375220 0.000000 7.355303 2.439315 6.030719 0.000000 7.088934 2.477543 6.872184 1.563629 0.000000 6.273455 3.817089 4.568383 1.542962 2.617180 0.000000 8.260219 1.488506 7.065209 1.560763 2.437276 2.601812 0.000000 8.253247 1.497308 8.287682 2.494866 1.574922 3.813961 2.368827 0.000000 5.737992 5.014386 3.744296 2.594801 3.219710 1.555842 3.996264 4.711912 0.000000 5.051485 6.338814 2.287687 3.949218 4.621846 2.571714 5.171382 6.088686 1.514493 0.000000 3.702638 7.211827 2.291350 4.958333 5.366614 3.554503 6.085800 6.805012 2.687308 1.464005 0.000000 5.990358 7.194919 1.404867 4.812825 5.743392 3.448137 5.918637 7.155369 2.577785 1.402781 2.304061 0.000000 4.202822 8.412822 1.399059 6.130284 6.714255 4.644530 7.178265 8.136174 3.817677 2.334117 1.442619 2.291257 0.000000 2.399771 7.353876 3.636335 5.330004 5.365103 4.104469 6.397780 6.724133 3.408531 2.661526 1.428882 3.718061 2.478030 0.000000 7.485264 7.288350 2.523136 5.005829 6.162337 3.896224 6.013065 7.471619 3.231018 2.639538 3.787063 1.503101 3.711416 5.179152 0.000000 3.770186 9.563088 2.539281 7.363749 7.831443 5.880060 8.349392 9.218886 5.117779 3.685311 2.501367 3.667448 1.406037 2.904746 5.023347 0.000000 1.420079 8.645883 4.162988 6.704273 6.706287 5.447481 7.683887 8.000476 4.798675 3.865340 2.431850 4.658103 2.783333 1.421017 6.160881 2.459306 0.000000 2.490293 9.656180 3.758327 7.600117 7.815353 6.205516 8.562266 9.146699 5.505733 4.272281 2.842616 4.652916 2.408365 2.497415 6.110419 1.408137 1.425820 0.000000 2.782142 6.475217 4.877778 4.712395 4.352597 3.844268 5.766251 5.626497 3.337600 3.277424 2.589946 4.600653 3.895583 1.517431 5.915532 4.421248 2.542976 3.873818 0.000000 1.458663 10.437653 6.473244 8.778580 8.526778 7.656508 9.627761 9.647461 7.131411 6.318144 4.895990 7.105106 5.074966 3.736009 8.607730 4.266921 2.464680 2.858800 4.239177 0.000000 8.111999 2.832185 6.201270 1.111521 2.190131 2.170744 2.176218 3.030025 2.799417 4.203908 5.414781 4.866967 6.499087 5.962783 4.767440 7.816287 7.369288 8.185592 5.441547 9.546664 0.000000 6.096296 3.237256 6.578354 2.204660 1.106917 2.662764 3.031160 2.217600 3.152502 4.347136 4.806179 5.612480 6.207337 4.564950 6.290146 7.198200 5.834578 7.025484 3.417830 7.517235 3.047607 0.000000 7.339963 3.231342 7.041721 2.223537 1.104242 3.187035 3.335167 2.237093 3.311262 4.768152 5.569587 5.871427 6.920796 5.593937 6.232280 8.063060 6.953692 8.064947 4.566481 8.790621 2.377556 1.781314 0.000000 5.565200 4.025724 4.710483 2.178564 2.839886 1.109554 2.856085 3.902258 2.189569 2.824489 3.361509 3.848078 4.504691 3.616708 4.581129 5.571650 4.863591 5.708252 3.282415 6.915575 3.089224 2.490352 3.601661 0.000000 6.879725 4.219483 4.334074 2.182247 3.558423 1.109666 2.811148 4.559490 2.178391 2.776726 3.864637 3.211180 4.670449 4.665337 3.378144 5.938246 5.917136 6.463595 4.690106 8.192519 2.538519 3.716128 4.138129 1.773251 0.000000 7.757592 2.126405 6.992324 2.195184 2.862232 2.721322 1.109073 2.777175 4.229050 5.198226 5.893821 6.001183 6.962730 6.075321 6.288733 8.018131 7.254810 8.136235 5.464480 9.062299 3.078539 3.071085 3.913072 2.538479 2.917365 0.000000 9.025079 2.144327 7.195641 2.242676 3.415248 3.060995 1.104227 3.334086 4.445292 5.515838 6.553294 6.023231 7.497435 7.052844 5.872933 8.714217 8.329543 9.077262 6.598231 10.371523 2.455402 4.073196 4.182690 3.477874 2.868316 1.788970 0.000000 8.993348 2.144607 9.092819 3.301042 2.248688 4.700803 3.284402 1.104461 5.408315 6.852000 7.606841 7.914491 8.962110 7.505785 8.161245 10.061622 8.791902 9.973763 6.335637 10.393243 3.553980 2.961720 2.420361 4.898465 5.459759 3.829825 4.114307 0.000000 7.971574 2.130613 8.642055 3.207944 2.210901 4.271407 2.902066 1.106075 5.227825 6.476876 6.986991 7.626214 8.336387 6.711166 8.101836 9.301496 7.878790 9.085615 5.521236 9.304638 3.955260 2.336507 2.979830 4.066687 5.048062 2.894770 3.925253 1.782216 0.000000 6.713477 5.169594 4.075304 2.788573 3.534202 2.172131 4.232802 4.973782 1.109430 2.157117 3.511279 2.744994 4.443204 4.372049 2.904979 5.803917 5.731871 6.336998 4.330663 8.092513 2.533252 3.768333 3.389926 3.090621 2.529746 4.711367 4.514859 5.523320 5.677337 0.000000 5.322637 5.061236 4.416362 2.824944 2.864446 2.180432 4.299732 4.433840 1.104125 2.163042 2.890806 3.417578 4.209258 3.183300 4.206081 5.369905 4.590230 5.511216 2.721538 6.759298 3.123241 2.614677 2.768350 2.534633 3.086914 4.516762 4.955570 5.027728 4.876476 1.765295 0.000000 9.845510 1.030961 8.782646 2.830488 2.979524 4.309447 2.085307 2.097289 5.378823 6.766471 7.776848 7.519941 8.946416 8.031017 7.429905 10.166054 9.371164 10.346614 7.189668 11.253881 2.816627 3.925882 3.453920 4.729456 4.620015 2.969148 2.347789 2.297756 2.938864 5.322277 5.467663 0.000000 6.334282 9.211608 1.017342 6.887128 7.812975 5.441179 7.862804 9.207569 4.669005 3.263894 3.275159 2.155873 2.154362 4.564363 2.786463 2.897720 4.915532 4.264165 5.864784 7.088468 6.989595 7.562392 7.976644 5.619761 5.074169 7.800018 7.892648 10.013737 9.586517 4.879072 5.387924 9.580245 0.000000 7.996958 7.402689 2.918439 5.285362 6.601079 4.172947 6.039504 7.778670 3.891181 3.313859 4.360905 2.175716 4.153149 5.744663 1.107999 5.379830 6.659960 6.521247 6.520958 9.069677 5.096752 6.753129 6.817128 4.785218 3.394387 6.242136 5.740881 8.536863 8.377928 3.670385 4.950422 7.553666 2.984147 0.000000 8.017299 8.266251 2.806990 5.972639 7.057271 4.924527 7.041669 8.406110 4.074045 3.397450 4.392048 2.172995 4.093719 5.792624 1.107549 5.288659 6.663788 6.467952 6.620936 9.066058 5.634461 7.196694 7.006256 5.622329 4.467806 7.367475 6.885580 9.028847 9.074297 3.620916 4.935115 8.344375 2.779955 1.785759 0.000000 7.847541 6.530433 3.430669 4.297854 5.469382 3.456325 5.355753 6.734402 2.839952 2.806017 4.181421 2.153262 4.439674 5.465064 1.102064 5.816920 6.611606 6.769972 5.933042 9.075845 3.880604 5.758939 5.461107 4.342170 3.012047 5.798962 5.199733 7.342286 7.465547 2.209716 3.803659 6.569051 3.836950 1.780394 1.782487 0.000000 4.665289 10.486790 2.880439 8.269271 8.832787 6.758346 9.219047 10.217803 6.008197 4.520765 3.498510 4.209615 2.190740 4.000270 5.390641 1.095529 3.455388 2.179524 5.516622 4.915267 8.669132 8.240067 9.063291 6.497997 6.691274 8.890126 9.499955 11.071918 10.323215 6.602952 6.347738 11.064996 2.848330 5.642730 5.503651 6.305758 0.000000 2.747638 10.645395 4.680241 8.647745 8.815645 7.262539 9.566703 10.110731 6.594320 5.363090 3.936015 5.682201 3.401139 3.481414 7.110575 2.162502 2.193316 1.093460 4.736187 2.516216 9.261345 7.979272 9.074483 6.711307 7.510913 9.085777 10.092161 10.938988 9.985034 7.427243 6.565455 11.366448 5.044212 7.480936 7.409639 7.816591 2.496554 0.000000 3.437487 6.525009 5.163269 4.714821 4.182380 4.042752 5.950547 5.545688 3.246298 3.411156 2.985450 4.744672 4.311810 2.179905 5.957342 4.939058 3.219343 4.482211 1.107223 4.854278 5.283124 3.360104 4.125374 3.745424 4.978824 5.840718 6.801354 6.096956 5.569695 4.055557 2.367286 7.130178 6.151316 6.706656 6.566414 5.852568 6.015498 5.349342 0.000000 2.270028 7.038616 5.759042 5.536008 4.997178 4.775214 6.447007 6.095559 4.414385 4.336397 3.481271 5.620865 4.637079 2.162396 6.974350 4.888501 2.621644 4.045302 1.100102 3.640081 6.343128 3.957135 5.250838 4.074482 5.625940 6.031475 7.342491 6.777505 5.806119 5.411274 3.756666 7.822202 6.711201 7.542886 7.672704 7.023697 5.959854 4.712567 1.782124 0.000000 3.641535 5.448030 5.029870 3.792944 3.485716 3.011495 4.721583 4.685065 2.913139 3.180579 2.865459 4.540027 4.239693 2.178370 5.720164 4.951424 3.332671 4.571078 1.104875 5.069199 4.638840 2.531419 3.905556 2.323298 3.904804 4.372192 5.578929 5.488227 4.564571 3.963547 2.412802 6.208250 6.033273 6.216682 6.559780 5.627156 6.030042 5.477860 1.782926 1.789427 0.000000 2.133938 10.665757 6.483677 9.041601 8.928379 7.842698 9.770111 10.000441 7.459480 6.551391 5.117516 7.222925 5.116342 4.103212 8.707200 4.180562 2.788614 2.845763 4.768155 1.108582 9.848803 7.929359 9.301464 7.040717 8.259800 9.120280 10.448959 10.823829 9.628225 8.452629 7.226865 11.513953 7.018177 9.042947 9.197784 9.255444 4.697825 2.321703 5.538707 4.235603 5.448464 0.000000 2.133278 11.160731 6.493776 9.360719 9.138067 8.195825 10.322951 10.353198 7.488384 6.568489 5.134478 7.236478 5.126850 4.120943 8.721963 4.183002 2.797555 2.844813 4.786667 1.108586 10.042259 8.172580 9.300247 7.561040 8.710087 9.833391 11.038676 11.060625 10.090399 8.365643 7.119339 11.926097 7.021809 9.246374 9.051048 9.243216 4.694757 2.304813 5.233239 4.320068 5.724282 1.808188 0.000000 2.044360 10.683621 7.462944 9.200118 8.781614 8.205929 9.999461 9.798265 7.748389 7.094575 5.727511 7.994552 6.065249 4.443608 9.495470 5.340613 3.343246 3.935007 4.614598 1.100830 10.013598 7.724920 9.040991 7.414683 8.829073 9.406697 10.815850 10.493530 9.360786 8.728116 7.263510 11.528834 8.124745 9.977490 9.991587 9.887716 6.014671 3.609473 5.174845 3.799501 5.416220 1.804104 1.803472 0.000000 C17H24N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,15,20,6,9,16,18,5,8,7,14,12,4,10,13,17,11,2,3,1/CRV:6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:44ONNCCCCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s2s5;s6;s9;s10;s3s10;s3s11;s11;s12;s13;s1s14;s16s17;s14;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4753330 0.1778432 0.1354631 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= 14196 NPrTT= 71368 LenC2= 12359 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.18D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.422517551773 -845.527697163037 -0.105179611264 -845.739472477412 -0.211775314375 -845.743032574735 -0.003560097323 -845.786692326766 -0.043659752031 -845.788120573414 -0.001428246648 -845.788216449943 -0.000095876529 -845.788247290695 -0.000030840753 -845.788027157395 0.000220133301 -845.788027244269 -0.000000086874 -845.788027701890 -0.000000457621 -845.788027829853 -0.000000127963 -845.788027848601 -0.000000018748 -845.788027849543 -0.000000000942 -845.788027849671 -0.000000000128 -845.788027849701 -0.000000000030 -845.788027849699 0.000000000002 -845.788027850 17 8.414396979925e+02 -5.014639043654e+03 1.803846434770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410973. 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= 30876 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= 1.29D-14 1.00D-09 XBig12= 4.54D+02 1.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.59D+02 1.86D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.20D-01 4.67D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.89D-04 1.22D-03. 67 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.31D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 9.90D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 8.89D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.531 -20.005 235.464 15.865 6.899 129.354 404.022 -37.484 446.679 44.046 19.478 222.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.600S 2017-05-14T19:53:48.000+02:00 -18.77305 -14.02733 -13.96964 -9.94060 -9.93945 -9.92902 -9.92162 -9.90725 -9.90561 -9.90173 -9.89654 -9.89543 -9.89240 -9.89131 -9.89079 -9.88863 -9.88618 -9.88463 -9.88307 -9.87115 -0.94683 -0.88495 -0.82241 -0.75517 -0.72710 -0.70088 -0.68167 -0.67994 -0.65109 -0.63925 -0.63242 -0.61047 -0.59043 -0.55914 -0.53070 -0.52908 -0.51998 -0.49431 -0.48548 -0.46045 -0.44826 -0.44609 -0.42313 -0.41137 -0.40173 -0.39892 -0.38774 -0.38646 -0.37199 -0.37047 -0.36529 -0.36196 -0.36163 -0.35710 -0.34466 -0.33849 -0.33349 -0.33329 -0.32442 -0.31962 -0.30816 -0.30268 -0.29599 -0.29429 -0.28468 -0.27864 -0.26771 -0.26578 -0.26017 -0.24186 -0.22161 -0.17078 -0.16256 -0.15431 -0.03097 0.01146 0.03685 0.05157 0.05951 0.06296 0.07762 0.08428 0.09780 0.10005 0.10247 0.11016 0.11277 0.12209 0.12674 0.13084 0.13921 0.14176 0.14847 0.14962 0.15485 0.15527 0.16198 0.16682 0.17407 0.17554 0.17800 0.17838 0.18449 0.19037 0.19708 0.20187 0.20624 0.20687 0.21073 0.21560 0.21616 0.22956 0.23382 0.23493 0.23953 0.24769 0.25831 0.26607 0.26883 0.28107 0.28229 0.28759 0.29756 0.29868 0.30377 0.30560 0.31553 0.31689 0.32446 0.32890 0.33231 0.34206 0.34495 0.35827 0.35980 0.36116 0.37017 0.37268 0.37808 0.38268 0.39013 0.39380 0.40425 0.41035 0.41440 0.42271 0.42589 0.42893 0.43950 0.44995 0.45567 0.46249 0.46892 0.47421 0.48860 0.48909 0.49615 0.50199 0.51790 0.52739 0.53762 0.54444 0.56740 0.57441 0.58824 0.59307 0.61051 0.61696 0.62310 0.63246 0.64993 0.67787 0.70702 0.74018 0.74318 0.76406 0.79028 0.79473 0.79534 0.82014 0.82640 0.84208 0.85002 0.85673 0.87990 0.90499 0.91718 0.94832 0.95060 0.96837 0.97845 0.98089 0.99545 1.01403 1.01915 1.02827 1.04443 1.05420 1.05566 1.06280 1.06455 1.08777 1.09204 1.11220 1.11629 1.12426 1.14120 1.14817 1.15712 1.16700 1.18035 1.20054 1.21176 1.22849 1.24612 1.28138 1.29384 1.31813 1.32565 1.33802 1.35544 1.39328 1.43710 1.46478 1.48607 1.54544 1.58186 1.81669 22.34050 22.51002 22.52527 22.53330 22.58873 22.59364 22.61145 22.63204 22.63810 22.66226 22.66754 22.69506 22.70141 22.70982 22.75312 22.79892 22.83442 31.51477 31.52760 41.58074 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287318 -0.239825 -0.457255 -0.047823 -0.473616 -0.468393 -0.517382 -0.460402 -0.554589 0.251277 0.013408 0.147515 0.246620 0.173325 -0.810505 -0.401237 0.160697 -0.371511 -0.863864 -0.537600 0.211835 0.223267 0.221106 0.211265 0.209250 0.211170 0.232694 0.215498 0.221028 0.192151 0.237239 0.250434 0.295240 0.239605 0.230014 0.245373 0.224383 0.234568 0.224131 0.277143 0.222919 0.215333 0.214766 0.238066 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 O N N C C C C C C C C C C C C C C C C C -0.287318 0.010608 -0.162015 0.164012 -0.029243 -0.047878 -0.073519 -0.023877 -0.125199 0.251277 0.013408 0.147515 0.246620 0.173325 -0.095513 -0.176854 0.160697 -0.136943 -0.139670 0.130565 0.00000 6.36544299e-01 1.26695805e+00 -2.52761094e-01 2.53531168e+02 -2.00048784e+01 2.35463972e+02 1.58647389e+01 6.89913391e+00 1.29353726e+02 -6.0845 -0.0004 0.0004 0.0007 6.4977 7.9518 22.6475 34.5948 43.7616 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 22.3770 34.2920 43.7188 62.0014 65.2385 88.6085 105.4330 107.9250 114.6430 151.7803 156.7306 177.6734 193.3175 222.7749 246.4534 264.5037 268.4816 292.2750 311.1978 341.8668 369.3672 377.7058 395.9299 442.0696 457.5574 478.0824 501.9378 527.9871 571.0091 593.3943 608.1487 621.3755 653.7770 661.7891 695.5568 711.1595 745.0487 756.9401 770.1488 777.7683 791.5013 801.8325 851.7819 896.0878 900.0007 911.7776 932.2354 966.4832 979.1595 988.6124 994.8428 996.5419 1037.4294 1039.7629 1043.7241 1053.5910 1072.1525 1086.7376 1102.3581 1112.5251 1117.0434 1131.5279 1150.9985 1161.0861 1186.7866 1195.0574 1219.3582 1226.5766 1244.6596 1247.7594 1262.6919 1275.5385 1279.6346 1288.9249 1305.5377 1310.5583 1319.6589 1325.0649 1343.9825 1348.5399 1390.5692 1392.8184 1410.1310 1418.9848 1426.1147 1442.4360 1447.0639 1459.9509 1465.4382 1466.1293 1467.4051 1469.1487 1472.5290 1474.4315 1478.4266 1484.0310 1486.8015 1492.8643 1499.1055 1575.0787 1592.8464 1634.2738 2947.9954 2948.5829 2959.8805 2963.7299 2972.7899 2975.2628 2976.3938 2986.7178 3001.7329 3013.9413 3031.0858 3031.1373 3046.6327 3051.7155 3056.2026 3062.6283 3072.7584 3092.3329 3111.6439 3113.2493 3131.8499 3167.2036 3417.6949 3607.0998 3.3563 3.0791 3.4365 3.1245 2.2923 1.1152 2.7520 3.1647 2.8319 2.8280 1.2003 2.9597 3.2263 2.1706 2.5936 1.4608 2.5809 2.3771 3.5643 3.0932 3.6219 4.3703 3.6038 2.6887 3.4138 1.1916 3.5095 3.8594 3.4506 4.7322 3.4552 3.2009 4.2341 4.6080 3.0358 1.7332 3.6074 1.6146 4.7223 1.5977 1.9577 1.7489 2.8305 2.2216 1.3416 2.3703 2.5925 1.6890 2.0701 2.6917 2.1769 1.7490 1.5119 1.4851 2.9612 2.1650 2.5517 3.6539 2.3764 1.2682 2.6098 1.7689 1.5704 1.7837 1.8089 1.3068 1.7205 1.5207 1.2299 1.7776 1.3385 1.2928 1.3902 1.3068 1.9438 1.2668 1.4052 3.7806 1.4953 1.5404 1.2713 1.9981 1.9860 1.9188 1.1389 1.3245 2.5112 1.2147 1.1632 1.0535 1.1694 1.0710 1.0876 1.1850 1.1254 1.0899 1.0600 1.4861 1.6925 6.7568 6.2452 7.2182 1.0334 1.0825 1.0599 1.0395 1.0675 1.0592 1.0482 1.0615 1.0640 1.0974 1.1016 1.0996 1.1019 1.0946 1.0947 1.1003 1.1039 1.0949 1.0985 1.0960 1.0890 1.0939 1.0753 1.0803 0.0010 0.0021 0.0039 0.0071 0.0057 0.0052 0.0180 0.0217 0.0219 0.0384 0.0174 0.0550 0.0710 0.0635 0.0928 0.0602 0.1096 0.1196 0.2034 0.2130 0.2911 0.3673 0.3329 0.3096 0.4211 0.1605 0.5210 0.6339 0.6629 0.9817 0.7529 0.7282 1.0663 1.1891 0.8653 0.5165 1.1798 0.5451 1.6503 0.5694 0.7226 0.6625 1.2100 1.0510 0.6403 1.1610 1.3275 0.9296 1.1693 1.5500 1.2694 1.0234 0.9587 0.9459 1.9006 1.4159 1.7282 2.5425 1.7015 0.9248 1.9186 1.3344 1.2258 1.4168 1.5011 1.0996 1.5072 1.3480 1.1226 1.6306 1.2574 1.2392 1.3413 1.2791 1.9520 1.2820 1.4418 3.9110 1.5913 1.6505 1.4484 2.2838 2.3268 2.2763 1.3647 1.6236 3.0981 1.5255 1.4718 1.3342 1.4835 1.3620 1.3895 1.5178 1.4493 1.4142 1.3805 1.9514 2.2410 9.8763 9.3356 11.3586 5.2915 5.5449 5.4707 5.3798 5.5585 5.5241 5.4714 5.5792 5.6485 5.8731 5.9630 5.9523 6.0260 6.0059 6.0246 6.0808 6.1408 6.1689 6.2664 6.2586 6.2935 6.4649 7.4004 8.2814 0.1595 0.5496 1.2470 5.0627 0.1745 0.0649 1.5982 0.6637 1.2567 2.6614 0.6425 4.6434 4.3646 7.6739 3.6250 0.5439 1.7810 0.0131 0.6941 0.4427 0.2522 1.3491 1.6384 2.0882 11.1461 82.6256 0.3769 1.0130 1.5062 2.0549 7.2398 12.1966 6.4430 5.7476 44.6047 149.1483 3.3603 1.4066 7.1650 54.2441 7.3904 6.1476 9.5343 3.5538 0.7970 4.8923 8.7621 1.4328 0.2386 8.2494 14.7447 1.0151 4.1160 4.4721 15.8353 0.6429 48.0006 18.6293 40.1937 0.3252 56.4429 6.0500 12.9503 17.8840 45.9544 2.9054 35.3518 13.1110 3.7702 50.7797 4.3348 0.0926 18.6540 1.2403 14.5041 6.2715 1.7454 28.5299 2.7647 1.0811 19.7849 10.0281 35.6138 59.8878 6.9847 3.1248 8.2364 1.6924 5.2883 5.9989 20.4011 9.4237 4.3036 11.2246 63.1272 3.9353 10.9136 22.4602 42.0802 4.7965 34.8090 4.5431 103.9477 11.1232 3.6236 68.3275 10.7637 47.7427 98.1442 43.2582 54.6386 30.4674 12.9544 65.1871 3.1518 24.0589 25.3980 37.3469 80.4787 17.0378 33.5015 4.4302 10.5415 18.1237 2.4319 47.6613 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 -0.02 -0.01 0.10 -0.11 0.05 0.02 0.01 0.02 0.01 0.01 -0.04 0.05 -0.01 -0.03 0.00 0.05 -0.05 0.03 0.01 -0.02 0.19 -0.14 0.14 -0.01 0.09 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