Gaussian 09 GINC-KIMIK2110 CBGUSER 000150448 EM64L-G09RevD.01 2-Sep-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 308.20359999999977 0 1 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13350.inp" -scrdir="/scratch/" chk=000150448.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150448 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 20 20 21 22 22 24 24 24 16 21 17 23 18 24 23 7 8 11 9 10 15 9 25 26 10 27 28 29 30 31 32 12 33 34 13 14 16 19 17 20 35 36 37 18 18 21 38 22 39 40 23 41 42 43 44 1.3629 1.3585 1.4145 1.3905 1.3618 1.4265 1.2261 1.468 1.4679 1.4615 1.4681 1.4679 1.4616 1.5325 1.0965 1.0927 1.5325 1.0969 1.0985 1.0987 1.097 1.0968 1.0986 1.5056 1.1 1.0954 1.4051 1.3998 1.3919 1.4202 1.3948 1.4545 1.0958 1.096 1.0956 1.3926 1.3977 1.3756 1.08 1.3351 1.0817 1.0801 1.4737 1.0847 1.0954 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 7 7 8 9 9 10 5 5 5 9 9 25 5 5 5 10 10 27 6 6 6 7 7 29 6 6 6 8 8 31 5 5 5 12 12 33 11 11 13 12 12 16 12 12 17 6 6 6 35 35 36 1 1 13 2 2 14 3 3 16 13 13 21 14 14 22 1 1 19 20 20 23 2 2 4 3 3 3 42 42 43 1 2 3 5 5 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 23 24 8 11 11 10 15 15 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 13 14 14 16 19 19 17 20 20 35 36 37 36 37 37 13 18 18 14 18 18 16 17 17 21 38 38 22 39 39 19 40 40 23 41 41 4 22 22 42 43 44 43 44 44 106.9062 121.9042 117.04 110.4106 110.8056 110.8192 110.446 110.8061 110.8056 110.8603 111.3208 111.8828 108.5273 104.4356 109.5493 110.8456 109.7499 110.9345 108.2502 109.6355 107.3222 110.8792 110.8216 109.6841 109.6738 108.3881 107.2949 110.8541 109.7502 110.8977 108.3175 109.6161 107.304 111.8777 109.8983 111.5608 108.6927 111.1899 103.2403 119.8905 120.7452 119.3643 118.4907 135.7613 105.748 119.5301 121.7151 118.7548 110.533 112.2594 110.528 108.3306 106.6527 108.3394 110.2063 125.5474 124.2462 120.2324 116.7307 123.0369 122.3724 122.2959 115.3317 106.3922 128.3881 125.2023 120.4524 121.6884 117.8419 110.7473 115.5641 133.6874 121.9363 120.6927 117.3688 122.0398 116.7198 121.2404 111.4529 110.2681 108.0376 110.3613 108.3736 108.2427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 23 23 17 17 24 24 18 18 18 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 33 33 34 34 11 11 14 14 11 11 13 13 12 12 19 19 12 12 16 16 12 12 20 20 12 12 17 17 1 1 13 13 2 2 14 14 13 13 38 38 14 14 39 39 20 20 41 41 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 16 16 21 21 17 17 23 23 18 18 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 13 18 19 40 14 18 4 22 16 17 42 43 44 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 35 36 37 35 36 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 14 13 14 13 14 16 19 16 19 17 20 17 20 1 18 1 18 21 38 21 38 2 18 2 18 22 39 22 39 3 17 3 17 3 16 3 16 1 40 1 40 23 41 23 41 2 4 2 4 -0.0043 -179.9813 0.0044 -179.658 0.0259 179.9984 -179.9999 -0.0642 59.9973 -120.0433 38.5833 -84.3474 157.5399 56.7597 -64.155 172.8985 179.9263 59.0116 -63.9349 -56.8084 -176.3304 65.2411 -179.9671 60.5109 -57.9176 59.995 -60.8446 -174.7312 -177.0746 62.0858 -51.8009 56.6578 -65.3858 176.3298 179.832 57.7884 -60.496 -56.7004 -176.3115 65.3049 -179.875 60.514 -57.8696 59.5895 -61.4867 177.4294 -177.4441 61.4797 -59.6042 -56.9312 65.7801 -177.376 65.6209 -171.6677 -54.8238 -177.5917 -54.8804 61.9635 57.0298 177.4957 -65.7214 177.4474 -62.0868 54.6961 -65.7754 54.6904 171.4733 -89.9972 89.9848 31.5397 -148.4783 144.5246 -35.4934 179.993 0.0142 0.0107 -179.968 -179.9982 -0.0285 -0.0161 179.9536 -179.982 -0.0046 0.0026 179.98 179.9807 -1.4916 0.0001 178.5278 179.9864 0.0157 0.0158 -179.9549 -179.9846 -1.5303 -0.0147 178.4396 -0.0604 179.9775 179.9656 0.0035 0.0571 -179.9807 -179.9712 -0.0091 -0.0028 179.5761 -178.5905 0.9883 -0.0265 179.4134 -178.5391 0.9008 0.0654 -179.9984 -179.3923 0.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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= 17020 NPrTT= 87300 LenC2= 14670 LenP2D= 46116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.99D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00567 0.00666 0.00868 0.00880 0.00934 0.01098 0.01163 0.01432 0.01526 0.01753 0.01807 0.01821 0.01969 0.02026 0.02064 0.02077 0.02101 0.02142 0.02169 0.02196 0.02206 0.02309 0.02374 0.02627 0.02839 0.03202 0.04391 0.04617 0.04824 0.05081 0.05407 0.05510 0.05714 0.06141 0.06167 0.06570 0.07096 0.07532 0.07721 0.08873 0.08930 0.09035 0.09069 0.09102 0.09648 0.10124 0.10287 0.10705 0.12644 0.13703 0.13988 0.14454 0.15636 0.15791 0.15920 0.15999 0.16001 0.16002 0.16012 0.16032 0.16080 0.16129 0.16597 0.18764 0.20368 0.21596 0.22416 0.22692 0.23356 0.24208 0.24610 0.24991 0.24996 0.25016 0.25095 0.25314 0.27345 0.27972 0.29232 0.31533 0.32274 0.32920 0.33302 0.33746 0.33832 0.33850 0.33872 0.33973 0.34026 0.34037 0.34058 0.34078 0.34155 0.34167 0.34204 0.34224 0.34366 0.34500 0.34678 0.35007 0.35429 0.35778 0.35924 0.35993 0.36003 0.36118 0.36697 0.37543 0.38087 0.38227 0.38925 0.41389 0.42153 0.42352 0.44045 0.44924 0.45608 0.46629 0.47351 0.50705 0.50983 0.51935 0.57359 0.63198 0.91030 RFO step: Lambda=-3.80483633D-07. 1 2 3 0.00189392 0.00000306 0.00000000 0.00000141 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.67873 2.68195 2.64071 2.75342 2.61706 2.78936 2.35387 2.80704 2.80734 2.81396 2.80151 2.79859 2.78822 2.90281 2.11509 2.08722 2.90465 2.09187 2.11469 2.11739 2.09000 2.09036 2.11847 2.87350 2.11179 2.09587 2.66767 2.70097 2.70564 2.75942 2.71063 2.74620 2.08766 2.11583 2.08794 2.66390 2.70095 2.59595 2.05542 2.59982 2.06631 2.05336 2.75870 2.06545 2.08531 2.08512 2.07758 1.84159 2.13282 2.08318 1.92890 1.97021 1.94682 1.92879 1.96323 1.96301 1.92380 1.93860 1.89803 1.90089 1.91491 1.88721 1.92395 1.89813 1.94409 1.91294 1.89848 1.88574 1.92778 1.94693 1.89704 1.89834 1.90870 1.88430 1.92504 1.89875 1.94794 1.90970 1.89756 1.88416 1.98517 1.93947 1.86336 1.89991 1.91605 1.85520 2.11626 2.12935 2.03694 2.11126 2.32742 1.84450 2.11214 2.13756 2.03349 1.91387 1.97755 1.91445 1.88493 1.88510 1.88548 1.91770 2.20057 2.16491 2.12493 2.01310 2.14515 2.25098 2.03624 1.99597 1.87392 2.21765 2.19162 2.12894 2.05190 2.10165 1.94706 2.00202 2.33411 2.13713 2.12875 2.01729 2.04200 2.00894 2.23223 1.93786 1.93794 1.81746 1.91368 1.92772 1.92767 0.00098 3.14014 -0.00102 3.14035 0.00566 -3.13049 3.13198 -0.01318 0.02955 -3.11623 1.04883 -1.08504 3.12350 1.00457 -1.10393 3.10445 -3.08471 1.08998 -0.98483 -1.00746 -3.10507 1.10174 3.06871 0.97109 -1.10529 1.07554 -1.07576 -3.09162 -3.02342 1.10846 -0.90739 1.00963 -1.10388 3.10368 -3.06358 1.10609 -0.96953 -1.01084 -3.10553 1.10050 3.06225 0.96756 -1.10960 1.00991 -1.09739 3.07737 -3.08178 1.09410 -1.01432 -1.00352 1.13863 -3.09055 1.12741 -3.01362 -0.95961 -3.09321 -0.95105 1.10295 1.00836 3.09643 -1.13279 3.09703 -1.09808 0.95588 -1.12791 0.96016 3.01412 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2.09036 2.11846 2.87329 2.11184 2.09586 2.66765 2.70084 2.70566 2.75935 2.71052 2.74616 2.08768 2.11582 2.08796 2.66391 2.70102 2.59593 2.05544 2.59975 2.06633 2.05335 2.75879 2.06546 2.08532 2.08505 2.07757 1.84165 2.13280 2.08297 1.92890 1.97006 1.94668 1.92881 1.96328 1.96304 1.92373 1.93858 1.89805 1.90088 1.91484 1.88736 1.92395 1.89821 1.94410 1.91285 1.89847 1.88574 1.92786 1.94694 1.89711 1.89831 1.90856 1.88430 1.92511 1.89882 1.94797 1.90959 1.89750 1.88416 1.98479 1.93985 1.86310 1.90014 1.91607 1.85522 2.11648 2.12909 2.03698 2.11122 2.32738 1.84458 2.11218 2.13742 2.03358 1.91390 1.97757 1.91450 1.88491 1.88501 1.88548 1.91766 2.20062 2.16490 2.12490 2.01314 2.14513 2.25093 2.03630 1.99595 1.87389 2.21764 2.19166 2.12889 2.05207 2.10154 1.94700 2.00183 2.33436 2.13714 2.12872 2.01730 2.04205 2.00893 2.23221 1.93767 1.93794 1.81742 1.91384 1.92773 1.92771 0.00102 3.14035 -0.00077 3.14048 0.00566 -3.13077 3.13157 -0.01320 0.02549 -3.11974 1.05245 -1.08148 3.12702 1.00463 -1.10379 3.10440 -3.08495 1.08981 -0.98519 -1.00754 -3.10509 1.10165 3.06894 0.97138 -1.10506 1.07578 -1.07584 -3.09177 -3.02342 1.10815 -0.90778 1.00949 -1.10406 3.10346 -3.06363 1.10601 -0.96966 -1.01066 -3.10530 1.10067 3.06233 0.96769 -1.10952 1.00975 -1.09756 3.07716 -3.08185 1.09402 -1.01445 -1.00350 1.13871 -3.09057 1.12735 -3.01362 -0.95972 -3.09313 -0.95092 1.10299 1.00831 3.09644 -1.13288 3.09702 -1.09803 0.95583 -1.12797 0.96016 3.01402 -2.11122 1.06964 0.06192 -3.04040 2.08618 -1.01615 -3.10500 0.04072 -0.00069 -3.13816 3.10096 -0.03999 -0.00306 3.13917 -3.13937 0.00443 -0.00089 -3.14028 3.13832 -0.00259 0.00040 -3.14050 -3.13249 0.00355 0.00850 -3.13866 3.12599 -0.05530 -0.01499 3.08692 -0.00491 3.14026 3.13412 -0.00390 -0.00216 3.13633 -3.13852 -0.00003 0.00023 -3.14094 3.14115 -0.00001 0.00733 3.14122 -3.09347 0.04043 0.00675 -3.13843 -3.12760 0.01041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000030 0.007260 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.269511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 20 20 21 22 22 24 24 24 16 21 17 23 18 24 23 7 8 11 9 10 15 9 25 26 10 27 28 29 30 31 32 12 33 34 13 14 16 19 17 20 35 36 37 18 18 21 38 22 39 40 23 41 42 43 44 1.4175 1.4192 1.3974 1.457 1.3849 1.4761 1.2456 1.4854 1.4856 1.4891 1.4825 1.481 1.4755 1.5361 1.1193 1.1045 1.5371 1.107 1.119 1.1205 1.106 1.1062 1.121 1.5206 1.1175 1.1091 1.4117 1.4293 1.4318 1.4602 1.4344 1.4532 1.1047 1.1196 1.1049 1.4097 1.4293 1.3737 1.0877 1.3758 1.0934 1.0866 1.4598 1.093 1.1035 1.1034 1.0994 -DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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|-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 16 17 18 7 7 8 9 9 10 5 5 5 9 9 25 5 5 5 10 10 27 6 6 6 7 7 29 6 6 6 8 8 31 5 5 5 12 12 33 11 11 13 12 12 16 12 12 17 6 6 6 35 35 36 1 1 13 2 2 14 3 3 16 13 13 21 14 14 22 1 1 19 20 20 23 2 2 4 3 3 3 42 42 43 1 2 3 5 5 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 23 24 8 11 11 10 15 15 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 13 14 14 16 19 19 17 20 20 35 36 37 36 37 37 13 18 18 14 18 18 16 17 17 21 38 38 22 39 39 19 40 40 23 41 41 4 22 22 42 43 44 43 44 44 105.5156 122.2014 119.3572 110.518 112.8847 111.5446 110.5118 112.4848 112.4723 110.2255 111.0738 108.749 108.9129 109.7164 108.1291 110.2342 108.7551 111.3883 109.6033 108.7749 108.0448 110.4535 111.5508 108.6924 108.7666 109.3602 107.9625 110.2969 108.7901 111.6088 109.4179 108.7221 107.9545 113.7418 111.1237 106.7624 108.8567 109.7818 106.295 121.2526 122.0029 116.7079 120.9664 133.3512 105.6822 121.0168 122.473 116.5102 109.6568 113.3053 109.6898 107.9983 108.0082 108.0302 109.8764 126.0835 124.04 121.7494 115.342 122.9079 128.9715 116.6677 114.3604 107.3676 127.0619 125.5705 121.9793 117.5652 120.4154 111.5582 114.707 133.7348 122.4483 121.9684 115.5819 116.9982 115.104 127.8974 111.0312 111.0356 104.133 109.6458 110.4501 110.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 23 23 17 17 24 24 18 18 18 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 33 33 34 34 11 11 14 14 11 11 13 13 12 12 19 19 12 12 16 16 12 12 20 20 12 12 17 17 1 1 13 13 2 2 14 14 13 13 38 38 14 14 39 39 20 20 41 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 16 16 21 21 17 17 23 23 18 18 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 13 18 19 40 14 18 4 22 16 17 42 43 44 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 35 36 37 35 36 37 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 14 13 14 13 14 16 19 16 19 17 20 17 20 1 18 1 18 21 38 21 38 2 18 2 18 22 39 22 39 3 17 3 17 3 16 3 16 1 40 1 40 23 41 23 41 2 4 2 0.0563 179.9166 -0.0585 179.9288 0.3244 -179.3641 179.4491 -0.7554 1.6928 -178.5468 60.0933 -62.1681 178.9633 57.5576 -63.2504 177.8716 -176.7406 62.4515 -56.4265 -57.723 -177.9075 63.1248 175.824 55.6395 -63.3282 61.6238 -61.6368 -177.1367 -173.2292 63.5102 -51.9897 57.8477 -63.2476 177.8278 -175.5301 63.3746 -55.55 -57.9167 -177.9337 63.0539 175.4541 55.4371 -63.5753 57.8636 -62.8757 176.3205 -176.5731 62.6875 -58.1163 -57.4977 65.2389 -177.0753 64.5958 -172.6676 -54.9818 -177.2277 -54.4911 63.1947 57.7749 177.4126 -64.9041 177.4469 -62.9154 54.7679 -64.6247 55.013 172.6963 -120.8971 61.3767 3.592 -174.1342 119.5636 -58.1626 -177.9006 2.3143 -0.059 -179.8441 177.6699 -2.2816 -0.1542 179.8943 -179.8725 0.2637 -0.0348 -179.8985 179.8071 -0.1288 -0.0015 -179.9374 -179.4754 0.1893 0.4789 -179.8564 179.11 -3.1838 -0.8436 176.8627 -0.3014 179.9337 179.5401 -0.2249 -0.1096 179.6859 -179.7941 0.0013 0.0377 -179.9463 179.9748 -0.0092 0.4054 179.9622 -177.2367 2.3201 0.3929 -179.838 -179.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838179 0.000000 2.914437 2.763853 0.000000 7.126856 2.290374 4.885413 0.000000 5.423162 5.612008 6.404369 6.911897 0.000000 7.272789 8.160719 8.665085 9.383058 2.891107 0.000000 4.861573 6.080819 6.291053 7.660728 1.468014 2.471373 0.000000 6.741847 6.899711 7.839265 7.975255 1.467915 2.470825 2.410991 0.000000 6.061411 7.098835 7.385354 8.492804 2.470994 1.468134 1.532494 2.857005 0.000000 7.652644 7.811157 8.741720 8.776689 2.470683 1.467935 2.857158 1.532479 2.411623 0.000000 4.776169 4.961794 5.714501 6.394211 1.461490 4.245647 2.411466 2.411581 3.774302 3.774205 0.000000 3.568653 3.711678 4.208918 5.477437 2.458183 5.170737 2.896437 3.759904 4.305984 4.928224 1.505603 0.000000 2.259484 4.190620 3.705815 6.272810 3.299679 5.575883 3.117606 4.604968 4.546091 5.670523 2.519834 1.405077 0.000000 4.108614 2.435788 3.702970 4.077846 3.306851 6.050007 3.937947 4.578113 5.146099 5.650562 2.526047 1.399752 2.421238 0.000000 8.443343 9.233208 9.758552 10.329636 4.245041 1.461569 3.774642 3.774247 2.411636 2.411464 5.653275 6.504382 6.886674 7.276372 0.000000 1.362886 3.643718 2.413497 5.905091 4.516221 6.716726 4.251695 5.898234 5.533131 6.879609 3.787185 2.403627 1.391892 2.755419 7.934866 0.000000 3.656838 1.414510 2.417072 3.576916 4.530238 7.111522 4.877570 5.885546 6.029945 6.870502 3.801309 2.414393 2.776233 1.394788 8.272392 2.357682 0.000000 2.450263 2.394366 1.361850 4.684722 5.081474 7.454298 5.061028 6.501165 6.246689 7.461234 4.352665 2.847074 2.461394 2.454522 8.615712 1.392633 1.397708 0.000000 2.249806 5.567057 4.637015 7.687072 3.784205 5.506377 3.192590 4.878406 4.553096 5.860244 3.188427 2.617353 1.420206 3.814821 6.802763 2.242180 4.159099 3.591621 0.000000 5.563112 2.807221 4.867739 3.561846 3.525807 6.231690 4.545610 4.505860 5.556190 5.522935 2.934629 2.493095 3.768632 1.454518 7.378260 4.209086 2.452133 3.761227 5.095950 0.000000 1.358484 5.828245 4.228187 8.078127 5.052802 6.612793 4.322644 6.210831 5.529152 7.104081 4.482163 3.635125 2.238711 4.573416 7.808534 2.186267 4.508042 3.537137 1.375570 5.977946 0.000000 6.349443 2.438837 5.028250 2.355668 4.776904 7.349135 5.754446 5.710216 6.643411 6.604230 4.269708 3.701759 4.843275 2.422078 8.389158 4.992475 2.803067 4.199651 6.231927 1.335083 6.965830 0.000000 6.085503 1.390519 4.153230 1.226101 5.764946 8.314294 6.497852 6.880650 7.411558 7.748559 5.199884 4.251343 5.075429 2.851796 9.332725 4.809000 2.452225 3.690095 6.493983 2.456744 6.954892 1.473659 0.000000 3.081545 3.808925 1.426510 5.801246 6.939561 8.840072 6.557329 8.404216 7.454573 9.121513 6.486846 5.020003 4.330694 4.670989 9.798475 3.016419 3.480694 2.378216 5.021138 5.858196 4.377577 6.037076 5.149247 0.000000 4.799425 6.741571 6.668166 8.449459 2.127866 2.750474 1.096473 2.714517 2.149109 3.284760 2.676728 3.268559 3.194628 4.524378 4.090597 4.415744 5.438147 5.446854 2.814277 5.251995 3.982162 6.524376 7.252312 6.943578 0.000000 4.036476 5.402928 5.365668 7.136105 2.131849 3.364848 1.092699 3.374627 2.092231 3.817495 2.722198 2.592743 2.551056 3.509539 4.500489 3.442543 4.192615 4.216373 2.777161 4.354063 3.691566 5.468175 5.984695 5.521774 1.788313 0.000000 7.340299 6.874860 8.150059 7.683580 2.108585 3.402230 3.364328 1.096892 3.837139 2.145812 2.665278 4.047524 5.113585 4.629915 4.551528 6.368241 6.004854 6.807944 5.573328 4.238950 6.920238 5.350721 6.656337 8.848133 3.725515 4.212501 0.000000 6.788355 7.520874 8.217165 8.741858 2.124564 2.768424 2.718712 1.098500 3.296952 2.164850 2.663387 4.085105 4.722679 5.112325 4.109725 6.092715 6.398914 6.870279 4.721144 5.203599 6.073251 6.471580 7.606598 8.798666 2.561486 3.745063 1.768446 0.000000 6.327761 6.735698 7.239391 7.952865 2.769298 2.123524 2.165515 3.297955 1.098718 2.719143 4.110263 4.463043 4.847383 5.023534 2.660753 5.675670 5.829718 6.165800 5.115355 5.294080 6.015711 6.228373 6.953295 7.260503 3.057094 2.379124 4.089265 3.999726 0.000000 6.008672 7.650526 7.574504 9.191906 3.403631 2.108034 2.147695 3.837129 1.097003 3.364351 4.553316 4.906881 4.848473 5.812966 2.664216 5.713125 6.537020 6.536937 4.609670 6.402226 5.389088 7.476499 8.109292 7.463989 2.424231 2.407168 4.867371 4.088078 1.768400 0.000000 8.605488 8.774312 9.767703 9.643607 3.402628 2.108532 3.837386 2.146614 3.364724 1.096795 4.552397 5.836370 6.594112 6.576686 2.665083 7.855079 7.847359 8.466342 6.702286 6.350966 7.977801 7.414829 8.638871 10.186378 4.075578 4.850449 2.466833 2.440330 3.726797 4.195069 0.000000 7.952240 7.526269 8.698053 8.272689 2.767586 2.124216 3.297085 2.164689 2.719484 1.098617 4.108528 5.100528 5.975153 5.568794 2.662316 7.069322 6.745399 7.463771 6.374465 5.255132 7.572341 6.182156 7.332087 9.060372 3.988215 4.062127 2.439114 3.068217 2.565739 3.727178 1.768256 0.000000 4.749611 5.755649 6.152167 7.312463 2.107179 4.421089 2.669620 2.679903 4.086530 4.093415 1.099976 2.130338 2.636512 3.360654 5.880386 3.998255 4.504856 4.816615 2.841852 3.916974 4.193441 5.241317 6.108568 6.912789 2.463498 3.101749 3.056963 2.459874 4.664534 4.723456 4.733161 4.669477 0.000000 5.597848 5.030781 6.198602 6.146296 2.124249 4.850913 3.375741 2.623638 4.589360 4.067748 1.095382 2.158461 3.364897 2.709052 6.216148 4.512342 4.069581 4.859667 4.141182 2.625527 5.401784 3.897392 5.016677 7.122244 3.665353 3.746447 2.406686 2.923911 4.829629 5.470734 4.697374 4.301815 1.720970 0.000000 8.439571 9.686783 9.931174 10.929050 4.870057 2.111956 4.090306 4.578671 2.667450 3.369499 6.227530 6.945481 7.122309 7.787503 1.095768 8.093356 8.674905 8.857438 6.876144 8.054987 7.745821 9.080984 9.915271 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5.342650 7.284632 2.163242 8.102540 1.092990 2.168806 7.494052 6.732866 5.446215 5.402273 6.713203 5.188564 6.840618 6.800076 5.154055 6.162175 4.811174 8.118914 6.911359 8.107997 7.759849 2.508357 9.187650 0.000000 2.627676 4.640429 2.136720 6.711796 7.516783 9.596434 7.175605 8.953105 8.273351 9.850974 6.781403 5.336515 4.366977 5.208095 10.726025 2.998950 4.118317 2.790312 4.803276 6.492894 3.951949 6.837002 6.076152 1.103497 7.380516 6.163554 9.354973 9.204774 8.233766 8.308243 10.884912 9.899021 6.962889 7.437371 10.728670 10.863975 11.667111 5.859166 7.358365 4.344897 7.901047 0.000000 2.617492 4.661847 2.136698 6.728293 7.802312 10.236472 7.776701 9.163723 9.039114 10.253772 6.789183 5.356815 4.378877 5.233627 11.486594 3.006914 4.141506 2.804424 4.807007 6.522879 3.945125 6.864126 6.097379 1.103397 7.969319 6.881076 9.377357 9.398609 9.015682 9.255916 11.233911 10.296115 6.940917 7.224388 11.631703 11.641020 12.350236 5.863895 7.401737 4.330754 7.930537 1.803860 0.000000 3.971978 4.483625 2.044494 6.220502 8.538912 10.791867 8.410342 9.981583 9.474655 10.889475 7.749235 6.237528 5.482594 5.773241 11.908282 4.057300 4.438006 3.322654 6.145091 6.880455 5.378967 6.915113 5.864741 1.099407 8.761727 7.404464 10.234452 10.357415 9.276023 9.622978 11.934184 10.791700 8.080940 8.218214 12.004256 11.923698 12.856544 7.230700 7.875601 5.811570 7.920416 1.809464 1.809348 0.000000 0.3300844 0.1531564 0.1163040 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= 266 268 268 269 269 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 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= 17020 NPrTT= 87300 LenC2= 14540 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.43540305854 -1106.32358765718 0.111815401356 -1106.62414322069 -0.300555563512 -1106.71837619215 -0.094232971455 -1106.79242332150 -0.074047129351 -1106.80098451591 -0.008561194410 -1106.80320581129 -0.002221295385 -1106.80352988009 -0.000324068800 -1106.80355305696 -0.000023176865 -1106.80355570043 -0.000002643470 -1106.80341153147 0.000144168954 -1106.80341192360 -0.000000392125 -1106.80341185130 0.000000072297 -1106.80341210051 -0.000000249205 -1106.80341214161 -0.000000041103 -1106.80341214280 -0.000000001190 -1106.80341214296 -0.000000000160 -1106.80341214292 0.000000000041 -1106.80341214 18 1.103297348611e+03 -6.773873298625e+03 2.467955356473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61862929e+00 -1.37058848e+00 -1.94948511e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040520796 -0.019316384 0.019310642 -0.008052296 -0.023144604 0.005312697 -0.024571472 0.016053813 -0.012863176 -0.034074730 0.012868675 0.014609373 -0.002288265 0.008305144 0.006397853 0.005660477 -0.005067721 -0.002365385 0.009906577 0.007184279 0.021706114 0.004104689 0.007898789 0.007473177 0.000954705 -0.004347425 -0.009740933 -0.001213756 -0.004436497 -0.010356912 -0.007212063 -0.005333595 -0.006640730 0.017616693 -0.000287650 -0.012257745 0.002777621 0.023837781 -0.005219436 0.020762604 0.009273984 -0.011050332 0.008084707 -0.006823260 -0.003668035 -0.012416689 0.015395033 0.005020209 -0.027485447 0.013501818 0.009337819 0.002785564 -0.004399905 0.002278625 0.015445310 -0.021575771 -0.009235860 0.014603506 -0.019216011 -0.003619360 0.030085421 -0.014729825 -0.013626689 -0.019804459 0.012822610 0.008088621 0.032930043 0.016918150 -0.015484055 -0.002593058 -0.014531346 0.017299511 0.003636087 -0.009738361 -0.007697959 -0.008789244 -0.001077718 -0.003454097 -0.003400155 0.005380439 -0.002883170 0.006534369 -0.008719066 -0.008107205 -0.006962565 0.008702079 0.008318762 0.002879569 -0.005324838 0.002178538 0.006421172 0.000546922 -0.001793717 -0.006058271 0.010305722 0.007138878 0.003727740 -0.011551288 -0.008201127 0.001244609 0.008592474 0.001721418 -0.000350765 -0.005484428 0.003047696 -0.002908723 0.009891686 0.010878565 0.004617507 0.003069513 -0.003352982 0.003825033 -0.000091856 -0.001592008 0.008509209 -0.003054666 -0.003073678 0.001906113 -0.004118759 -0.000654290 -0.004381006 0.006032227 0.001493422 0.005809519 0.001427838 0.004894505 0.003921796 -0.008211360 0.000451624 -0.005666878 0.002573359 -0.000019165 0.040520796 0.011534681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.83596588258 -1106.83640124623 -0.000435363653 -1106.83640004751 0.000001198727 -1106.83640337918 -0.000003331674 -1106.83659502177 -0.000191642588 -1106.83659295557 0.000002066198 -1106.83659571034 -0.000002754764 -1106.83659569779 0.000000012549 -1106.83659576058 -0.000000062797 -1106.83659576420 -0.000000003612 -1106.83659576473 -0.000000000530 -1106.83659576470 0.000000000021 -1106.83659576476 -0.000000000059 -1106.83659576 13 1.101642979199e+03 -6.697489228347e+03 2.431102116614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842855 -18.814139 -18.804287 -18.749558 -14.002257 -13.992602 -10.024228 -9.989237 -9.984740 -9.981920 -9.976137 -9.951161 -9.940059 -9.936372 -9.936092 -9.933537 -9.932605 -9.927683 -9.926696 -9.923819 -9.923368 -9.921681 -9.920767 -9.913467 -1.029875 -1.008035 -0.979999 -0.938212 -0.866565 -0.830209 -0.803215 -0.754939 -0.745027 -0.708037 -0.695453 -0.694367 -0.672532 -0.645784 -0.614129 -0.606162 -0.592169 -0.584383 -0.568428 -0.559731 -0.532480 -0.508602 -0.501483 -0.492161 -0.477801 -0.455016 -0.452116 -0.437206 -0.434832 -0.430067 -0.419869 -0.417004 -0.410244 -0.402812 -0.402073 -0.400848 -0.398059 -0.392007 -0.386086 -0.380256 -0.367109 -0.361782 -0.358750 -0.357053 -0.344932 -0.342741 -0.338554 -0.330356 -0.320934 -0.312858 -0.309958 -0.301689 -0.296978 -0.296203 -0.292115 -0.283254 -0.278916 -0.245847 -0.223281 -0.211437 -0.187982 -0.179370 -0.167481 -0.097743 -0.062423 -0.030920 -0.007256 0.009022 0.043871 0.058500 0.063980 0.067939 0.073650 0.087952 0.090335 0.096002 0.100595 0.105207 0.108357 0.110717 0.114357 0.114885 0.125963 0.131070 0.132389 0.140670 0.143514 0.144734 0.156090 0.162278 0.165048 0.165315 0.171926 0.175020 0.175960 0.181932 0.183297 0.188967 0.191751 0.193706 0.198561 0.202950 0.208486 0.216259 0.222656 0.227012 0.230412 0.233769 0.240450 0.247134 0.254925 0.258247 0.263391 0.269622 0.271572 0.278550 0.282700 0.288244 0.299202 0.306797 0.307212 0.310029 0.315432 0.318031 0.324664 0.329724 0.337086 0.340849 0.346577 0.349900 0.353522 0.361596 0.363680 0.370976 0.375163 0.380581 0.384644 0.389627 0.395494 0.397170 0.403592 0.410349 0.413859 0.422570 0.428799 0.442967 0.449939 0.455479 0.455639 0.477939 0.483077 0.489523 0.497348 0.500817 0.512108 0.522671 0.543474 0.558537 0.567676 0.587333 0.593361 0.605199 0.608303 0.628962 0.632400 0.640064 0.658278 0.677013 0.689172 0.709158 0.743652 0.750387 0.759122 0.769637 0.770519 0.793133 0.808275 0.810163 0.822889 0.838053 0.847732 0.854663 0.870229 0.882644 0.886215 0.896171 0.906369 0.911531 0.923083 0.932902 0.946162 0.949559 0.963794 0.970908 0.977920 0.991836 1.000474 1.029372 1.032944 1.038782 1.040868 1.062465 1.067434 1.071003 1.085345 1.095005 1.127695 1.140028 1.149281 1.153921 1.160315 1.162647 1.173771 1.192246 1.207196 1.218944 1.228002 1.231518 1.267069 1.283949 1.295843 1.352183 1.391569 1.404466 1.457105 1.504919 1.524169 1.589352 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85925 0.95453 0.90488 1.18054 1.02181 1.21517 0.34057 0.21959 0.41692 1.13239 0.85924 0.95484 0.89660 1.21037 1.00182 1.20706 0.36969 0.16101 0.41841 1.13233 0.85934 0.94773 0.89834 1.05907 1.11132 1.25855 0.25666 0.26219 0.42665 1.13254 0.85912 0.97992 0.85399 1.16073 1.16855 1.04149 0.33082 0.32783 0.34483 1.15944 0.83083 0.83287 0.76151 0.94001 1.11602 0.94373 0.11940 0.28441 0.10001 1.15941 0.83091 0.83439 0.73097 0.94278 1.12051 0.94529 0.09369 0.30134 0.10550 1.17432 0.81414 0.73136 0.63525 0.92829 0.86701 0.84138 0.13073 0.14011 0.08309 1.17433 0.81416 0.73197 0.62604 0.82950 0.92182 0.88181 0.06520 0.17653 0.12740 1.17433 0.81416 0.73170 0.63331 0.82806 0.92138 0.88221 0.07660 0.19032 0.13621 1.17434 0.81416 0.73140 0.63349 0.91953 0.86946 0.84185 0.16123 0.15441 0.08032 1.17429 0.81407 0.72579 0.68943 0.84244 0.93349 0.87240 0.05933 0.29528 0.13681 1.17430 0.81379 0.74398 0.42386 0.88078 0.90139 0.82071 -0.07117 -0.16167 0.12272 1.17429 0.81382 0.74804 0.49143 0.87630 0.92639 0.82970 -0.05114 -0.07121 0.16871 1.17426 0.81381 0.74407 0.49931 0.87986 0.91872 0.83770 -0.15149 -0.10556 0.10721 1.17430 0.81433 0.73525 0.68246 0.86645 0.91652 0.89262 0.14907 0.20346 0.17920 1.17432 0.81380 0.75747 0.38681 0.92310 0.75225 0.89439 0.09115 -0.00089 0.19438 1.17434 0.81377 0.75983 0.39719 0.88150 0.82892 0.84218 0.12536 0.01865 0.16981 1.17430 0.81389 0.76119 0.33416 0.79481 0.93586 0.84578 0.03369 0.13190 0.17304 1.17430 0.81407 0.74613 0.53590 0.92028 0.88293 0.84150 0.19381 0.03482 0.24415 1.17443 0.81389 0.76190 0.55459 0.92949 0.90940 0.75819 0.17326 -0.01991 0.20485 1.17449 0.81403 0.77478 0.47851 0.77759 0.94819 0.80613 0.08359 0.13036 0.19350 1.17433 0.81410 0.75072 0.54021 0.86412 0.95611 0.81169 0.06570 0.15600 0.20125 1.17462 0.81391 0.80152 0.25497 0.88765 0.76557 0.79475 0.14462 0.09833 0.15199 1.17436 0.81427 0.75186 0.68790 0.91630 0.73907 0.97555 0.17338 0.07927 0.19623 0.50970 0.29990 0.51466 0.25982 0.51555 0.28112 0.50976 0.29828 0.50873 0.30041 0.51503 0.27503 0.51510 0.27649 0.50894 0.30654 0.51476 0.27125 0.51321 0.25417 0.51303 0.26298 0.50876 0.30126 0.51304 0.26444 0.51014 0.22615 0.51006 0.19518 0.51023 0.22280 0.50929 0.24279 0.51197 0.25545 0.51191 0.25397 0.51269 0.24401 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245663 -0.211453 -0.212179 -0.199826 -0.088230 -0.064792 -0.345696 -0.348756 -0.388285 -0.380189 -0.543330 0.351308 0.093652 0.282122 -0.613653 0.013216 -0.011547 0.001369 -0.387903 -0.260093 -0.181159 -0.334227 0.112087 -0.508193 0.190406 0.225523 0.203325 0.191963 0.190851 0.209944 0.208415 0.184524 0.213984 0.232624 0.223988 0.189979 0.222519 0.263707 0.294760 0.266975 0.247923 0.232582 0.234118 0.243306 0.00000 1.99190643e+00 -1.92466315e+00 -1.05558453e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0629 -4.8920 -2.6830 7.5342 -146.0289 -135.7767 -139.8657 27.1417 5.6965 -7.4004 -5.4719 4.7804 0.6914 27.1417 5.6965 -7.4004 -43.0503 -87.9221 -58.1447 9.1885 -62.1717 -26.8306 1.0176 -14.1827 -56.4388 37.7541 -7591.8109 -3305.8334 -1005.8327 12.3891 199.7871 -293.9476 -301.7652 124.8046 -314.7670 -1953.4876 -1419.0607 -772.8943 -248.7487 90.7679 -135.4131 0 -1106.8365958 5.739E-9 3.796E-5 -4.0681882,3.5541233,0.5140648,20.1791608,4.2351936,-5.5020526 C01 [X(C18H20N2O4)] 1.9919064 -1.9246632 -1.0555845 @ 0.000013221 0.000185243 0.000029385 -0.000019213 0.000030949 0.000013091 0.000021743 -0.000036470 0.000063083 0.000043886 -0.000046155 -0.000048622 -0.000098010 0.000029195 0.000024124 0.000011026 0.000016435 0.000022057 -0.000037845 -0.000024326 -0.000031306 -0.000010277 0.000022166 -0.000001605 0.000050266 0.000019749 -0.000018910 -0.000003934 -0.000040084 0.000021989 0.000012423 -0.000009376 0.000045082 0.000035842 0.000048829 -0.000011815 0.000049961 -0.000028197 -0.000045144 0.000004954 -0.000006119 -0.000008357 -0.000029523 -0.000013933 -0.000019055 -0.000127405 -0.000167886 0.000031253 0.000064935 -0.000000783 -0.000069887 -0.000035769 0.000084645 -0.000010195 0.000029760 0.000025093 0.000039240 0.000019462 -0.000065802 0.000039681 -0.000011610 -0.000017636 -0.000027629 0.000041380 -0.000000381 -0.000043602 -0.000058377 0.000033585 0.000102408 0.000005051 -0.000013891 -0.000051694 0.000006404 -0.000004286 -0.000007555 -0.000006647 0.000009950 0.000014215 0.000008699 0.000015072 0.000000408 0.000009646 -0.000023454 -0.000014578 -0.000009202 0.000008364 0.000008103 -0.000013171 -0.000025036 -0.000000608 -0.000000800 -0.000003406 -0.000021767 -0.000004041 0.000018099 0.000004217 -0.000006113 -0.000039900 -0.000036504 0.000016358 0.000019012 0.000013159 0.000008321 -0.000011327 0.000005791 -0.000002654 0.000007243 0.000007490 0.000014941 -0.000005863 -0.000001680 0.000001436 -0.000008607 -0.000013207 0.000012663 0.000031074 -0.000004854 -0.000007648 0.000002596 -0.000006254 0.000000973 0.000012045 0.000001151 0.000002362 -0.000009416 0.000037425 0.000012549 -0.000004202 -0.000022670 -0.000016023 -0.000012809 -0.000005855 308.20359999999977 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000150448 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5886.inp" -scrdir="/scratch/" chk=000150448-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000150448 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000071 0.066227 0.025894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.9075534235 280 656 280 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 308.20359999999977 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900238 0.000000 3.116315 2.649079 0.000000 7.207140 2.307023 4.726890 0.000000 5.886943 5.493190 6.605738 6.697620 0.000000 8.168525 7.802329 8.963261 8.664572 2.895612 0.000000 5.697702 5.850081 6.620981 7.204541 1.485420 2.479712 0.000000 7.166911 6.827758 8.040863 7.822944 1.485581 2.476908 2.441380 0.000000 7.072216 6.666074 7.702733 7.664172 2.478661 1.482497 1.536101 2.880798 0.000000 8.299349 7.535041 8.949006 8.244410 2.479729 1.480951 2.883247 1.537076 2.435082 0.000000 4.880352 5.053844 5.847266 6.562676 1.489084 4.301537 2.478745 2.459480 3.826866 3.815365 0.000000 3.666001 3.777513 4.327650 5.598812 2.520484 5.270851 3.029252 3.830442 4.409722 4.992964 1.520591 0.000000 2.332251 4.200179 3.823769 6.328884 3.624990 6.145843 3.730791 4.888062 5.196776 6.079733 2.555846 1.411671 0.000000 4.194162 2.473809 3.737930 4.170315 3.166175 5.789020 3.733977 4.504957 4.819889 5.436809 2.580440 1.429291 2.418544 0.000000 9.479569 8.829828 10.110515 9.454787 4.293309 1.475462 3.810139 3.808236 2.459238 2.457773 5.739740 6.640983 7.526599 7.015860 0.000000 1.417524 3.646065 2.522055 5.936726 4.840888 7.287728 4.826926 6.196543 6.176176 7.294361 3.874829 2.474410 1.431764 2.791180 8.593741 0.000000 3.744716 1.397402 2.395314 3.593315 4.519273 7.000285 4.836948 5.909082 5.874399 6.781419 3.897186 2.492639 2.803068 1.434402 8.162944 2.385826 0.000000 2.519991 2.388584 1.384887 4.693103 5.272463 7.724101 5.357345 6.692805 6.532195 7.662500 4.467522 2.947524 2.509329 2.515557 8.937915 1.409676 1.429282 0.000000 2.309560 5.615855 4.818194 7.781315 4.281590 6.503782 4.185014 5.316999 5.687307 6.564485 3.212158 2.637268 1.460225 3.848508 7.907426 2.304874 4.225965 3.669686 0.000000 5.647077 2.820627 4.844338 3.657365 3.144281 5.521494 3.989000 4.244380 4.726886 4.942244 3.016469 2.526878 3.778067 1.453225 6.605676 4.241110 2.455655 3.798554 5.142384 0.000000 1.419229 5.899708 4.465034 8.178860 5.557659 7.700663 5.324543 6.663087 6.766326 7.861789 4.516778 3.677805 2.284054 4.629439 9.056473 2.258294 4.596521 3.631407 1.373717 6.038209 0.000000 6.463535 2.461500 4.978063 2.432405 4.414609 6.495536 5.157533 5.433108 5.670286 5.919310 4.391732 3.785206 4.892072 2.474326 7.403689 5.050830 2.824568 4.251496 6.319970 1.375763 7.069192 0.000000 6.219743 1.457047 4.100390 1.245614 5.521189 7.642390 6.057322 6.693506 6.639754 7.221348 5.327899 4.357892 5.143187 2.928684 8.542591 4.883740 2.499152 3.759443 6.602114 2.485764 7.088278 1.459841 0.000000 2.882199 4.123412 1.476066 6.137766 7.616553 9.906816 7.483675 9.043672 8.624715 10.004775 6.777167 5.283667 4.432882 4.983370 11.075145 3.001385 3.759569 2.470024 5.047086 6.210020 4.295650 6.438759 5.571308 0.000000 5.654773 6.650790 7.082872 8.177085 2.157504 2.762288 1.119258 2.742213 2.174142 3.315789 2.780880 3.455604 3.836549 4.454083 4.100416 5.022517 5.509255 5.804799 3.880565 4.906749 5.023073 6.146033 6.999571 7.773907 0.000000 4.920041 5.066978 5.665610 6.572786 2.116863 3.432915 1.104511 3.393093 2.173551 3.872509 2.691284 2.631938 3.158224 3.180600 4.622923 4.026377 4.052160 4.469868 3.783993 3.681431 4.750214 4.764982 5.440069 6.506335 1.800558 0.000000 7.540450 6.861844 8.249865 7.697590 2.118918 3.431878 3.395338 1.106968 3.873065 2.174788 2.661274 4.052607 5.216036 4.592448 4.622487 6.503376 6.026822 6.912225 5.736079 4.145683 7.091248 5.267549 6.603511 9.320374 3.752458 4.218123 0.000000 7.207154 7.571922 8.494323 8.757446 2.161424 2.757401 2.745819 1.119047 3.313060 2.173034 2.768490 4.215250 5.026971 5.154397 4.095230 6.417201 6.521690 7.120280 5.141578 5.130532 6.495212 6.393710 7.587955 9.362505 2.571143 3.754581 1.801409 0.000000 7.306086 6.136944 7.467658 6.869259 2.763732 2.161851 2.173136 3.319210 1.120477 2.744308 4.122850 4.506451 5.439000 4.573009 2.777535 6.269487 5.553267 6.380055 6.175393 4.241983 7.206944 4.974527 5.937848 8.511349 3.095098 2.464643 4.118715 4.025197 0.000000 7.241293 7.205336 7.991687 8.285384 3.431451 2.114695 2.170065 3.870350 1.105978 3.387599 4.638869 5.060656 5.621804 5.510283 2.665731 6.493706 6.406137 6.900431 5.967767 5.577139 6.913496 6.470555 7.296239 8.788681 2.464654 2.523612 4.912207 4.108554 1.800832 0.000000 9.223270 8.558175 9.987543 9.196893 3.433147 2.114745 3.874702 2.171805 3.388948 1.106168 4.622768 5.924122 6.987853 6.426466 2.664856 8.259644 7.802694 8.681012 7.363050 5.890065 8.690575 6.843919 8.194793 11.031921 4.114363 4.913255 2.523160 2.464457 3.754653 4.212178 0.000000 8.560718 7.118284 8.812804 7.543566 2.761585 2.161658 3.317956 2.173826 2.743448 1.121045 4.108213 5.106401 6.330677 5.250631 2.778684 7.429402 6.552749 7.591458 7.033304 4.490409 8.297544 5.269026 6.613844 9.979102 4.024871 4.113979 2.466265 3.094470 2.575998 3.753873 1.801355 0.000000 4.768113 5.914083 6.312308 7.579976 2.160001 4.546694 2.775300 2.766177 4.202054 4.197847 1.117512 2.158577 2.619383 3.478977 6.022052 4.047850 4.648274 4.935655 2.720682 4.106166 4.092359 5.479074 6.337106 7.044954 2.609019 3.087894 3.074385 2.605267 4.742681 4.873961 4.868593 4.735893 0.000000 5.543333 5.235740 6.279549 6.521343 2.097632 4.831094 3.405784 2.602588 4.576002 4.016292 1.109089 2.164210 3.270568 2.874780 6.221166 4.490467 4.219921 4.939117 3.964715 2.979681 5.234400 4.279031 5.328840 7.287373 3.753752 3.702569 2.318031 3.007250 4.759307 5.499530 4.682573 4.187190 1.781693 0.000000 9.577636 9.231004 10.311650 9.960602 4.891414 2.119922 4.091242 4.592334 2.696332 3.408934 6.289717 7.068604 7.800197 7.490655 1.104744 8.799302 8.536628 9.189079 8.081419 7.228992 9.135733 8.027884 9.055158 11.179525 4.239779 4.780914 5.513429 4.746200 3.123487 2.426264 3.663752 3.791660 6.483895 6.910272 0.000000 9.818193 8.599461 10.103609 8.967375 4.586774 2.176642 4.231677 4.229992 2.797595 2.794914 6.075112 6.858713 7.852278 7.006573 1.119650 8.825780 8.099751 8.995952 8.412732 6.414152 9.543198 7.027003 8.159600 11.159111 4.761822 4.906527 4.906140 4.757089 2.649753 3.095396 3.091525 2.649380 6.536566 6.483607 1.799574 0.000000 10.275837 9.711537 11.027256 10.297920 4.893181 2.120452 4.595446 4.091498 3.410778 2.697688 6.285641 7.349144 8.256333 7.796388 1.104892 9.407727 9.018578 9.810563 8.555932 7.336265 9.758617 8.161425 9.378838 11.995303 4.751700 5.514617 4.782265 4.235133 3.792229 3.663351 2.428182 3.129088 6.482358 6.651126 1.787727 1.800058 0.000000 3.354238 6.479317 5.884457 8.552460 4.135159 6.139871 4.050224 4.915044 5.533341 6.194806 3.135589 3.088885 2.286859 4.461281 7.558549 3.363062 5.082290 4.689257 1.087681 5.596911 2.192823 6.873886 7.337963 6.132121 3.510176 3.924099 5.366226 4.531213 6.181028 5.819967 6.877953 6.810227 2.311937 3.868177 7.739698 8.179238 8.099202 0.000000 6.244303 3.913104 5.832043 4.569336 2.471715 4.752098 3.569903 3.322293 4.199007 3.989704 2.626073 2.737511 4.132585 2.185898 5.841277 4.890365 3.439353 4.687571 5.339983 1.093445 6.411867 2.147444 3.476437 7.143676 4.488042 3.573626 3.134549 4.286099 3.776687 5.174119 4.878120 3.524500 3.737780 2.445094 6.569717 5.678915 6.475561 5.587726 0.000000 2.117554 6.898501 5.227068 9.193782 6.494846 8.476715 6.173530 7.519846 7.581742 8.711905 5.476906 4.742526 3.362233 5.715616 9.810706 3.257407 5.631769 4.568862 2.265305 7.124170 1.086590 8.150825 8.130064 4.785375 5.737105 5.638648 7.977709 7.238231 8.098463 7.634371 9.494832 9.220687 4.923743 6.187076 9.818459 10.364536 10.484285 2.759407 7.479484 0.000000 7.543649 3.437480 6.024877 2.696933 4.874178 6.654740 5.696720 5.672424 5.987821 5.962256 5.049463 4.687048 5.885858 3.476479 7.414859 6.128215 3.916873 5.342650 7.284632 2.163243 8.102540 1.092990 2.168806 7.494052 6.732865 5.446215 5.402272 6.713203 5.188564 6.840618 6.800076 5.154054 6.162174 4.811173 8.118914 6.911359 8.107997 7.759849 2.508356 9.187651 0.000000 2.627676 4.640430 2.136721 6.711796 7.516783 9.596434 7.175606 8.953106 8.273351 9.850974 6.781403 5.336515 4.366976 5.208095 10.726025 2.998950 4.118317 2.790313 4.803277 6.492895 3.951949 6.837003 6.076152 1.103497 7.380516 6.163554 9.354973 9.204775 8.233767 8.308244 10.884912 9.899021 6.962890 7.437371 10.728670 10.863975 11.667112 5.859166 7.358365 4.344897 7.901048 0.000000 2.617492 4.661848 2.136698 6.728293 7.802312 10.236472 7.776702 9.163723 9.039114 10.253772 6.789183 5.356816 4.378877 5.233627 11.486594 3.006914 4.141506 2.804424 4.807007 6.522879 3.945126 6.864127 6.097379 1.103396 7.969319 6.881077 9.377357 9.398610 9.015682 9.255916 11.233911 10.296115 6.940917 7.224388 11.631703 11.641020 12.350236 5.863895 7.401737 4.330755 7.930537 1.803860 0.000000 3.971978 4.483625 2.044494 6.220502 8.538912 10.791866 8.410343 9.981583 9.474655 10.889475 7.749235 6.237528 5.482594 5.773241 11.908282 4.057300 4.438007 3.322654 6.145091 6.880455 5.378968 6.915113 5.864741 1.099407 8.761726 7.404465 10.234452 10.357416 9.276023 9.622978 11.934184 10.791699 8.080940 8.218213 12.004256 11.923698 12.856544 7.230700 7.875601 5.811570 7.920416 1.809464 1.809347 0.000000 C18H20N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:15,24,20,22,19,9,10,7,8,21,11,14,13,12,23,16,17,18,6,5,4,3,1,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OOOO1NNCCCCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s12;s6;s1s13;s2s14;s3s16s17;s13;s14;s1s19;s20;s2s4s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300844 0.1531564 0.1163040 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= 17020 NPrTT= 87300 LenC2= 14540 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.49497745146 -1106.33441233755 0.160565113910 -1106.65372489031 -0.319312552756 -1106.69572240180 -0.041997511494 -1106.81727719864 -0.121554796845 -1106.83303437500 -0.015757176360 -1106.83569913933 -0.002664764330 -1106.83638515043 -0.000686011094 -1106.83645018587 -0.000065035445 -1106.83645885282 -0.000008666948 -1106.83653437396 -0.000075521138 -1106.83653444054 -0.000000066583 -1106.83653476585 -0.000000325305 -1106.83653491677 -0.000000150918 -1106.83653499916 -0.000000082396 -1106.83653500242 -0.000000003257 -1106.83653500261 -0.000000000194 -1106.83653500268 -0.000000000064 -1106.83653500270 -0.000000000027 -1106.83653500 19 1.101643346162e+03 -6.697489839725e+03 2.431102405137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944380. 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= 39340 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= 1.68D-14 1.00D-09 XBig12= 9.15D+02 2.20D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.63D+02 2.63D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.89D+00 9.89D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.40D-03 2.30D-03. 90 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.91D-07 7.05D-05. 13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.37D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.17D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.355 5.217 295.432 -28.166 2.189 146.570 464.275 -7.377 653.387 -93.774 12.310 252.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3985.400S Sat Sep 2 23:47:13 2017 -18.84286 -18.81414 -18.80429 -18.74956 -14.00226 -13.99259 -10.02422 -9.98924 -9.98474 -9.98191 -9.97614 -9.95117 -9.94006 -9.93637 -9.93610 -9.93352 -9.93261 -9.92769 -9.92668 -9.92380 -9.92335 -9.92166 -9.92075 -9.91347 -1.02988 -1.00803 -0.98000 -0.93821 -0.86655 -0.83021 -0.80321 -0.75493 -0.74503 -0.70804 -0.69545 -0.69437 -0.67253 -0.64579 -0.61413 -0.60616 -0.59217 -0.58438 -0.56842 -0.55973 -0.53248 -0.50860 -0.50148 -0.49216 -0.47780 -0.45500 -0.45212 -0.43720 -0.43483 -0.43007 -0.41986 -0.41700 -0.41024 -0.40281 -0.40207 -0.40085 -0.39806 -0.39201 -0.38609 -0.38026 -0.36711 -0.36178 -0.35875 -0.35705 -0.34493 -0.34274 -0.33856 -0.33035 -0.32093 -0.31286 -0.30996 -0.30169 -0.29697 -0.29620 -0.29212 -0.28326 -0.27892 -0.24584 -0.22328 -0.21143 -0.18799 -0.17937 -0.16747 -0.09774 -0.06243 -0.03092 -0.00726 0.00902 0.04387 0.05850 0.06398 0.06795 0.07366 0.08795 0.09034 0.09599 0.10060 0.10520 0.10835 0.11072 0.11435 0.11489 0.12597 0.13107 0.13239 0.14067 0.14351 0.14474 0.15609 0.16227 0.16505 0.16532 0.17193 0.17503 0.17596 0.18193 0.18330 0.18897 0.19175 0.19372 0.19857 0.20295 0.20849 0.21627 0.22266 0.22701 0.23041 0.23378 0.24045 0.24713 0.25492 0.25824 0.26338 0.26961 0.27156 0.27858 0.28269 0.28825 0.29922 0.30679 0.30720 0.31006 0.31545 0.31803 0.32469 0.32974 0.33706 0.34087 0.34659 0.34990 0.35354 0.36161 0.36371 0.37097 0.37518 0.38058 0.38464 0.38964 0.39551 0.39719 0.40359 0.41035 0.41389 0.42259 0.42881 0.44296 0.44996 0.45552 0.45566 0.47796 0.48310 0.48956 0.49736 0.50081 0.51212 0.52270 0.54350 0.55855 0.56770 0.58735 0.59337 0.60520 0.60832 0.62897 0.63242 0.64005 0.65828 0.67704 0.68916 0.70917 0.74364 0.75038 0.75913 0.76965 0.77054 0.79313 0.80828 0.81017 0.82296 0.83806 0.84775 0.85467 0.87025 0.88264 0.88621 0.89616 0.90637 0.91154 0.92311 0.93290 0.94618 0.94956 0.96377 0.97091 0.97789 0.99184 1.00048 1.02937 1.03294 1.03878 1.04082 1.06247 1.06744 1.07100 1.08535 1.09495 1.12768 1.14001 1.14929 1.15393 1.16033 1.16265 1.17375 1.19224 1.20721 1.21896 1.22800 1.23153 1.26704 1.28394 1.29585 1.35217 1.39156 1.40446 1.45712 1.50491 1.52419 1.58937 1.67664 1.73713 1.79144 1.81088 22.26802 22.44333 22.45332 22.49849 22.51346 22.52130 22.56822 22.57578 22.57648 22.60012 22.61564 22.64282 22.65634 22.67574 22.69962 22.72323 22.73551 22.82208 31.52419 31.53537 41.49732 41.54166 41.55629 41.56211 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245654 -0.211485 -0.212163 -0.199837 -0.088196 -0.064796 -0.345696 -0.348693 -0.388179 -0.380109 -0.543342 0.351422 0.093476 0.281967 -0.613651 0.013228 -0.011534 0.001151 -0.387763 -0.259679 -0.181146 -0.334254 0.112091 -0.508239 0.190365 0.225550 0.203318 0.191897 0.190799 0.209925 0.208386 0.184478 0.214041 0.232628 0.223974 0.189968 0.222518 0.263681 0.294640 0.266969 0.247909 0.232595 0.234134 0.243308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.245654 -0.211485 -0.212163 -0.199837 -0.088196 -0.064796 0.070220 0.046522 0.012545 0.012754 -0.096673 0.351422 0.093476 0.281967 0.022809 0.013228 -0.011534 0.001151 -0.124082 0.034960 0.085823 -0.086346 0.112091 0.201798 0.00000 1.49660012e+00 -2.52252658e+00 -4.27744727e-01 2.71355234e+02 5.21651861e+00 2.95432357e+02 -2.81663876e+01 2.18883702e+00 1.46570176e+02 -9.0810 -0.0007 -0.0005 -0.0005 3.4000 6.3564 22.3293 24.2713 38.2447 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 22.2475 24.1396 38.2299 41.9020 65.7144 88.6417 108.0291 136.6637 167.5419 179.6176 194.2258 200.8030 207.8023 212.2307 213.6348 237.6712 263.9154 289.2300 292.9795 322.8899 343.4567 352.0887 355.5301 385.3451 392.9640 399.2175 415.6070 457.2770 480.8670 485.0140 529.1684 560.0963 573.1996 593.7037 617.2906 627.0385 662.3280 697.4207 702.5787 744.3537 749.9298 754.4847 771.7655 791.7105 810.3118 844.9495 848.3841 850.2233 866.6022 894.6429 919.0569 955.2984 976.0868 986.4447 998.0332 1007.5191 1012.5058 1023.3901 1045.0761 1049.1126 1070.4648 1080.4750 1090.7988 1109.1496 1113.3400 1126.2999 1134.2198 1142.0214 1144.7056 1149.6041 1168.3143 1191.0704 1193.7631 1202.7970 1246.8389 1256.2023 1278.8134 1286.3738 1298.8002 1304.4274 1323.9412 1335.7882 1345.3760 1361.5182 1364.3603 1374.5202 1390.5238 1402.1000 1424.7924 1428.9440 1440.2317 1453.0049 1454.1060 1459.5439 1462.2255 1462.7346 1464.2910 1464.4846 1473.2659 1479.2695 1480.4143 1534.4201 1580.9874 1607.5592 1616.2889 1685.0736 2843.7336 2850.6495 2864.0771 2867.3815 2871.4339 2882.6993 2983.2334 2995.6637 3019.1655 3021.3672 3028.8396 3033.1151 3046.9328 3077.1230 3098.7009 3138.2970 3158.9201 3184.8952 3224.8525 3265.9466 3.0984 4.5549 4.8000 2.8948 7.0817 3.9817 4.2768 5.3091 4.6363 2.3941 4.5469 3.6408 3.0962 1.6291 1.2808 3.8650 1.8671 3.0694 3.4456 2.1912 3.2740 7.8811 2.9446 6.0604 3.9344 2.7934 4.6007 4.8183 4.6097 3.9610 4.9123 4.4718 5.8907 3.4733 3.1936 5.2656 5.0882 6.6831 4.9438 6.7707 4.2814 1.5720 3.1590 3.7712 2.7378 2.1110 4.6683 1.7606 1.4443 6.9980 2.2927 5.3814 1.7005 2.3820 2.9818 2.2823 2.8125 2.8106 3.5251 1.6173 1.7592 1.8962 2.4601 1.2498 2.2236 1.6948 1.9286 2.3747 2.6742 2.8735 1.9762 1.1174 1.5654 1.4168 2.0576 1.6338 1.5348 1.5079 2.7812 1.3703 1.7541 1.6661 1.4077 2.7291 1.4880 1.4314 1.5309 2.8231 7.4346 1.1746 1.5816 1.0788 1.0821 1.0652 3.4899 1.0661 1.0962 1.0536 1.1001 1.0956 1.0545 5.7581 9.0231 9.5998 7.6344 10.7886 1.0706 1.0656 1.0641 1.0697 1.0674 1.0673 1.0880 1.0299 1.0733 1.0905 1.0874 1.0900 1.0888 1.1010 1.1050 1.1038 1.0887 1.0969 1.0919 1.1075 0.0009 0.0016 0.0041 0.0030 0.0180 0.0184 0.0294 0.0584 0.0767 0.0455 0.1011 0.0865 0.0788 0.0432 0.0344 0.1286 0.0766 0.1513 0.1743 0.1346 0.2276 0.5756 0.2193 0.5302 0.3580 0.2623 0.4682 0.5936 0.6280 0.5490 0.8104 0.8265 1.1403 0.7213 0.7170 1.2198 1.3151 1.9152 1.4378 2.2102 1.4187 0.5272 1.1086 1.3927 1.0592 0.8880 1.9797 0.7499 0.6391 3.3001 1.1410 2.8935 0.9546 1.3656 1.7499 1.3650 1.6988 1.7344 2.2684 1.0488 1.1877 1.3043 1.7246 0.9059 1.6239 1.2667 1.4618 1.8248 2.0646 2.2375 1.5893 0.9340 1.3144 1.2077 1.8847 1.5191 1.4788 1.4701 2.7642 1.3738 1.8115 1.7516 1.5012 2.9807 1.6320 1.5934 1.7441 3.2699 8.8922 1.4131 1.9329 1.3419 1.3481 1.3370 4.3964 1.3439 1.3848 1.3313 1.4069 1.4125 1.3616 7.9877 13.2881 14.6166 11.7507 18.0489 5.1009 5.1020 5.1429 5.1820 5.1853 5.2255 5.7048 5.4455 5.7641 5.8649 5.8776 5.9080 5.9554 6.1425 6.2511 6.4053 6.4009 6.5557 6.6906 6.9600 3.4467 0.1354 5.6668 0.2308 0.2448 1.3349 7.3222 0.1357 1.6265 1.4696 1.2727 0.4691 1.3407 0.0204 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