Gaussian 09 GINC-KIMIK2131 CBGUSER 000005523 EM64L-G09RevD.01 14-Apr-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 238.17669999999987 0 1 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11464.inp" -scrdir="/scratch/" chk=000005523.chk nprocshared=8 mem=31GB #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 000005523 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 5 31 16 19 10 14 15 5 6 10 20 7 11 8 21 22 9 23 24 9 25 26 27 28 29 30 12 13 16 32 17 33 34 35 36 37 38 39 18 18 40 41 42 43 44 1.4358 0.9721 1.3609 1.427 1.4427 1.4695 1.4693 1.5622 1.5415 1.5357 1.0918 1.5487 1.5358 1.5245 1.0958 1.0978 1.5287 1.0979 1.0982 1.5225 1.0969 1.096 1.0967 1.0958 1.0963 1.0973 1.3915 1.3915 1.3948 1.0865 1.3948 1.0828 1.0936 1.0961 1.0973 1.0958 1.0957 1.096 1.3948 1.395 1.0862 1.0846 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 10 10 14 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 4 4 29 5 5 12 11 11 16 11 11 17 3 3 3 34 34 35 3 3 3 37 37 38 2 2 12 13 13 18 16 16 17 2 2 2 42 42 43 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 31 19 14 15 15 6 10 20 10 20 20 4 7 11 7 11 11 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 29 30 29 30 30 12 13 13 16 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 18 18 18 40 40 17 41 41 42 43 44 43 44 44 108.8663 117.0726 111.167 111.1846 109.6777 112.1627 112.6483 106.9055 108.8407 104.4689 111.5263 108.5648 107.2764 108.8318 111.0547 112.0574 108.9169 112.0621 111.5158 109.8907 107.6261 108.9386 106.6159 113.3929 110.0444 109.8746 108.0885 108.4335 106.772 111.7383 109.5146 109.5525 109.5543 109.493 106.865 111.4703 109.6367 109.5495 109.5623 109.675 106.835 109.8086 110.7296 109.0668 111.2366 109.2629 106.6565 119.7719 119.7453 120.4828 119.7548 121.5531 118.685 119.7616 123.5471 116.6573 112.5038 112.3908 110.1862 109.5448 104.3892 107.4072 110.468 110.6042 112.0417 106.5606 108.4286 108.5514 120.0033 119.9918 120.0049 119.9978 119.9835 120.017 119.9981 123.8575 116.1442 107.1639 111.5536 111.5464 106.9709 106.9651 112.2858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 19 19 16 16 16 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 1 1 1 4 4 4 11 11 11 1 1 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 32 32 11 11 33 33 2 2 12 12 13 13 40 40 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 16 16 19 19 19 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 11 12 18 42 43 44 4 29 30 4 29 30 34 35 36 34 35 36 37 38 39 37 38 39 1 7 11 1 7 11 1 7 11 8 21 22 8 21 22 8 21 22 3 29 30 3 29 30 3 29 30 9 23 24 9 23 24 9 23 24 12 13 12 13 12 13 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 16 32 16 32 17 33 17 33 2 18 2 18 18 40 18 40 17 41 17 41 16 41 16 41 -73.3113 166.6 48.9035 -179.91 -0.0061 179.9675 63.1945 -63.2704 -60.0004 63.2273 -179.7031 177.4974 -59.2749 57.7947 74.5406 -49.6763 -169.4251 -162.0907 73.6925 -46.0563 -58.3315 -176.0646 62.676 178.3101 60.577 -60.6824 -67.754 49.9552 172.0152 55.4621 173.1713 -64.7687 178.3064 -63.9844 58.0756 -53.1331 -173.862 68.1355 -178.4659 60.8052 -57.1972 62.2955 -58.4334 -176.4359 176.0243 53.0951 -64.3928 -58.9268 178.144 60.6561 55.8059 -67.1233 175.3888 67.7269 -53.4669 -170.7581 -50.7628 -171.9565 70.7522 -174.6322 64.174 -53.1173 26.6557 -153.3446 146.7309 -33.2694 -89.9964 90.0033 55.8434 -65.7301 177.3655 178.7995 57.226 -59.6784 -65.9719 172.4545 55.5502 53.8347 -67.6554 175.4077 176.1214 54.6313 -62.3056 -68.4839 170.0259 53.089 -55.6799 65.8534 -177.18 65.8708 -172.5959 -55.6293 -177.2364 -55.7031 61.2635 179.9921 0.9815 -0.0076 -179.0183 179.994 -2.2005 -0.0063 177.7992 179.9234 0.0195 -1.0376 179.0584 0.0084 179.5333 -177.9452 1.5797 -179.9213 0.1943 -0.0174 -179.9018 0.0034 179.8965 -179.5213 0.3718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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= 13530 NPrTT= 67635 LenC2= 12243 LenP2D= 39172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.77D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00171 0.00332 0.00488 0.00510 0.00601 0.00674 0.00762 0.00902 0.01330 0.01457 0.01889 0.02064 0.02133 0.02154 0.02160 0.02164 0.02170 0.02176 0.02196 0.02201 0.02276 0.02464 0.03497 0.03761 0.04228 0.04437 0.04626 0.04719 0.04849 0.04954 0.05129 0.05579 0.05715 0.05922 0.06628 0.06988 0.07091 0.07115 0.07436 0.07485 0.07996 0.08104 0.08160 0.08359 0.08433 0.08766 0.09527 0.10025 0.10135 0.10696 0.12031 0.12779 0.13452 0.15049 0.15207 0.15429 0.15977 0.15999 0.16000 0.16002 0.16003 0.16008 0.16015 0.16047 0.16070 0.16116 0.16275 0.16341 0.17321 0.17484 0.17781 0.18735 0.20249 0.22015 0.22900 0.23523 0.24123 0.24302 0.26482 0.26771 0.27403 0.28372 0.29184 0.29288 0.29536 0.30247 0.31517 0.32436 0.33877 0.33909 0.33925 0.33960 0.33994 0.34014 0.34039 0.34082 0.34117 0.34133 0.34146 0.34166 0.34173 0.34207 0.34213 0.34237 0.34427 0.34432 0.34773 0.34839 0.35253 0.35300 0.35640 0.35871 0.36055 0.36336 0.38889 0.40929 0.41728 0.42787 0.43523 0.46038 0.46776 0.47348 0.48706 0.52650 0.55664 RFO step: Lambda=-4.50490213D-08. 1 2 3 0.00150681 0.00000192 0.00000000 0.00000115 0.00000020 0.00000020 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 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 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 2.80993 1.87404 2.65628 2.76657 2.80692 2.79092 2.79105 2.96464 2.92393 2.93116 2.09596 2.93733 2.91631 2.91768 2.08902 2.09526 2.91776 2.08976 2.09386 2.92129 2.09947 2.09237 2.09039 2.09311 2.11649 2.09627 2.66578 2.69055 2.67776 2.06717 2.66130 2.06969 2.08535 2.11710 2.08783 2.08727 2.08873 2.11733 2.67439 2.67394 2.07143 2.06724 2.07870 2.09352 2.09317 1.89141 2.05116 1.97134 1.96327 1.94670 1.93898 1.95918 1.85958 1.93262 1.87592 1.89360 1.90758 1.82191 1.92327 1.93013 1.97058 1.90463 1.95709 1.88859 1.89520 1.94551 1.89903 1.87612 1.97199 1.88103 1.88442 1.93374 1.91929 1.86974 1.92623 1.91365 1.92243 1.91177 1.92482 1.86391 1.93921 1.89983 1.90764 1.90820 1.93265 1.87491 1.96795 1.93880 1.86554 1.92275 1.89255 1.87227 2.09608 2.11564 2.07055 2.10818 2.10243 2.07235 2.09963 2.10295 2.08060 1.92835 1.97230 1.91093 1.88265 1.87837 1.88845 1.91541 1.91271 1.98263 1.88359 1.88614 1.88055 2.00520 2.17249 2.10549 2.11585 2.08836 2.07897 2.06649 2.12291 2.09378 1.83474 1.94417 1.94482 1.91359 1.91380 1.91128 -1.11663 3.10141 1.05846 3.13963 0.00051 -3.13891 1.07303 -1.06708 -1.32697 0.84109 2.87824 2.73344 -1.38168 0.65546 1.01606 -1.09512 3.08186 -3.03566 1.13635 -0.96985 -1.00208 -3.06757 1.11133 3.04531 0.97981 -1.12447 -1.07622 0.92006 3.05976 1.09838 3.09466 -1.04882 -3.11435 -1.11808 1.02163 -0.97519 -3.12804 1.12376 3.11846 0.96562 -1.06577 1.05291 -1.09994 -3.13133 2.93088 0.75402 -1.29010 -1.17420 2.93213 0.88801 0.88058 -1.29628 2.94279 1.12376 -1.01863 -3.03293 -0.92592 -3.06831 1.20058 -3.10365 1.03715 -0.97715 0.24775 -2.94037 2.38621 -0.80192 -1.74309 1.35197 0.99851 -1.10893 3.12800 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-0.00002 -0.00025 -0.00010 -0.00004 -0.00007 -0.00008 0.00009 0.00011 -0.00001 0.00013 0.00003 0.00007 -0.00003 -0.00019 0.00001 -0.00001 0.00006 -0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00007 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00013 -0.00004 0.00003 0.00011 -0.00004 0.00003 0.00001 0.00002 0.00007 -0.00009 -0.00003 -0.00005 0.00008 -0.00012 0.00002 -0.00007 -0.00007 0.00015 0.00010 -0.00006 -0.00003 -0.00003 0.00005 -0.00001 0.00010 0.00002 0.00003 -0.00005 0.00005 -0.00001 -0.00004 0.00000 -0.00006 0.00006 0.00008 0.00003 0.00005 0.00003 0.00002 -0.00020 -0.00014 -0.00018 -0.00024 0.00028 0.00040 -0.00021 -0.00031 -0.00011 0.00197 0.00193 0.00198 0.00234 0.00230 0.00235 0.00008 0.00025 0.00015 -0.00037 -0.00020 -0.00030 -0.00006 -0.00006 -0.00015 0.00026 0.00026 0.00018 0.00007 0.00017 0.00002 0.00011 0.00020 0.00006 0.00001 0.00010 -0.00004 -0.00007 -0.00017 -0.00014 -0.00002 -0.00011 -0.00008 -0.00013 -0.00022 -0.00019 0.00084 0.00086 0.00073 0.00080 0.00082 0.00069 0.00098 0.00101 0.00087 0.00004 0.00006 0.00002 -0.00011 -0.00009 -0.00013 0.00014 0.00017 0.00012 -0.00004 -0.00008 0.00004 0.00000 -0.00012 -0.00016 -0.00003 -0.00009 -0.00005 0.00007 0.00002 0.00005 0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 0.00008 0.00010 0.00013 0.00010 0.00011 0.00014 0.00015 0.00016 0.00019 0.00008 0.00016 0.00011 0.00020 -0.00008 -0.00010 -0.00012 -0.00014 0.00009 -0.00002 0.00001 -0.00011 0.00004 0.00003 0.00006 0.00005 -0.00019 -0.00022 -0.00006 -0.00009 0.00005 0.00008 0.00006 0.00009 2.80967 1.87404 2.65614 2.76643 2.80698 2.79106 2.79119 2.96470 2.92392 2.93115 2.09598 2.93727 2.91638 2.91774 2.08903 2.09525 2.91781 2.08978 2.09385 2.92127 2.09947 2.09238 2.09038 2.09312 2.11655 2.09630 2.66577 2.69053 2.67781 2.06718 2.66127 2.06971 2.08534 2.11712 2.08781 2.08727 2.08872 2.11734 2.67441 2.67393 2.07144 2.06724 2.07868 2.09356 2.09321 1.89152 2.05121 1.97132 1.96302 1.94660 1.93893 1.95911 1.85951 1.93271 1.87603 1.89359 1.90770 1.82194 1.92334 1.93010 1.97039 1.90464 1.95707 1.88865 1.89515 1.94556 1.89901 1.87609 1.97197 1.88102 1.88449 1.93374 1.91925 1.86975 1.92625 1.91364 1.92237 1.91182 1.92483 1.86393 1.93923 1.89982 1.90759 1.90821 1.93265 1.87493 1.96800 1.93878 1.86540 1.92271 1.89259 1.87239 2.09604 2.11567 2.07056 2.10820 2.10249 2.07226 2.09961 2.10290 2.08068 1.92822 1.97233 1.91086 1.88258 1.87852 1.88855 1.91534 1.91268 1.98260 1.88364 1.88613 1.88065 2.00522 2.17252 2.10544 2.11590 2.08835 2.07893 2.06649 2.12285 2.09384 1.83483 1.94421 1.94487 1.91362 1.91382 1.91108 -1.11677 3.10123 1.05822 3.13991 0.00091 -3.13912 1.07272 -1.06719 -1.32500 0.84303 2.88022 2.73578 -1.37938 0.65782 1.01613 -1.09487 3.08201 -3.03603 1.13615 -0.97015 -1.00214 -3.06763 1.11119 3.04557 0.98007 -1.12429 -1.07614 0.92022 3.05978 1.09850 3.09486 -1.04877 -3.11434 -1.11798 1.02158 -0.97527 -3.12820 1.12362 3.11844 0.96550 -1.06585 1.05278 -1.10016 -3.13151 2.93171 0.75488 -1.28938 -1.17340 2.93295 0.88870 0.88156 -1.29527 2.94366 1.12380 -1.01857 -3.03291 -0.92603 -3.06840 1.20045 -3.10350 1.03732 -0.97703 0.24771 -2.94045 2.38625 -0.80192 -1.74321 1.35181 0.99848 -1.10901 3.12794 3.11908 1.01159 -1.03464 -1.09817 3.07753 1.03130 0.96071 -1.14155 3.09867 3.07344 0.97118 -1.07179 -1.14610 3.03483 0.99186 -0.97549 1.12179 -3.09889 1.13308 -3.05281 -0.99031 -3.10351 -1.00622 1.05628 3.11663 -0.00175 0.02041 -3.09797 -3.10977 0.03230 -0.01409 3.12798 3.13265 -0.01144 -0.03176 3.10734 -0.00136 -3.14013 3.13976 0.00100 3.13467 -0.00203 -0.00418 -3.14088 0.01051 -3.13589 -3.13389 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.008601 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.542446e-08 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 5 31 16 19 10 14 15 5 6 10 20 7 11 8 21 22 9 23 24 9 25 26 27 28 29 30 12 13 16 32 17 33 34 35 36 37 38 39 18 18 40 41 42 43 44 1.4869 0.9917 1.4056 1.464 1.4854 1.4769 1.477 1.5688 1.5473 1.5511 1.1091 1.5544 1.5432 1.544 1.1055 1.1088 1.544 1.1059 1.108 1.5459 1.111 1.1072 1.1062 1.1076 1.12 1.1093 1.4107 1.4238 1.417 1.0939 1.4083 1.0952 1.1035 1.1203 1.1048 1.1045 1.1053 1.1204 1.4152 1.415 1.0962 1.0939 1.1 1.1078 1.1077 -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 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 5 16 10 10 14 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 4 4 29 5 5 12 11 11 16 11 11 17 3 3 3 34 34 35 3 3 3 37 37 38 2 2 12 13 13 18 16 16 17 2 2 2 42 42 43 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 31 19 14 15 15 6 10 20 10 20 20 4 7 11 7 11 11 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 29 30 29 30 30 12 13 13 16 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 18 18 18 40 40 17 41 41 42 43 44 43 44 44 108.3697 117.5231 112.9497 112.487 111.5379 111.0951 112.2529 106.5463 110.7308 107.4824 108.4951 109.296 104.3879 110.1953 110.5884 112.9059 109.1273 112.1328 108.208 108.5871 111.4695 108.8063 107.4938 112.9868 107.7749 107.9695 110.795 109.9672 107.128 110.3651 109.6443 110.1473 109.5366 110.2838 106.7944 111.1087 108.8521 109.2997 109.3316 110.7325 107.4246 112.7555 111.0851 106.8873 110.1656 108.4353 107.2733 120.0967 121.2172 118.6337 120.7896 120.4603 118.7372 120.3002 120.4903 119.2096 110.4861 113.0047 109.4882 107.8679 107.6227 108.2 109.7447 109.5903 113.5964 107.9216 108.0681 107.7478 114.8894 124.4746 120.6359 121.2293 119.6544 119.1161 118.401 121.6338 119.9645 105.123 111.3929 111.43 109.6409 109.6528 109.5083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 19 19 16 16 16 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 1 1 1 4 4 4 11 11 11 1 1 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 32 32 11 11 33 33 2 2 12 12 13 13 40 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 5 5 5 16 16 19 19 19 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 11 12 18 42 43 44 4 29 30 4 29 30 34 35 36 34 35 36 37 38 39 37 38 39 1 7 11 1 7 11 1 7 11 8 21 22 8 21 22 8 21 22 3 29 30 3 29 30 3 29 30 9 23 24 9 23 24 9 23 24 12 13 12 13 12 13 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 16 32 16 32 17 33 17 33 2 18 2 18 18 40 18 40 17 41 17 41 16 41 16 -63.9782 177.6975 60.6455 179.8876 0.0294 -179.8462 61.4802 -61.139 -76.0296 48.1912 164.911 156.6147 -79.1646 37.5553 58.2157 -62.7456 176.5778 -173.9304 65.1083 -55.5683 -57.4147 -175.7588 63.6747 174.4833 56.1391 -64.4274 -61.6628 52.7153 175.3113 62.9328 177.3109 -60.0931 -178.4393 -64.0611 58.5348 -55.8745 -179.2233 64.3866 178.6747 55.3259 -61.0642 60.3272 -63.0217 -179.4117 167.9268 43.202 -73.9176 -67.2765 167.9987 50.8791 50.4536 -74.2712 168.6092 64.3866 -58.3632 -173.774 -53.0514 -175.8012 68.788 -177.8259 59.4243 -55.9865 14.1952 -168.4709 136.7198 -45.9464 -99.8718 77.4621 57.2104 -63.5369 179.2209 178.7063 57.959 -59.2832 -62.9232 176.3295 59.0873 55.0446 -65.4044 177.5412 176.0964 55.6474 -61.4069 -65.6643 173.8867 56.8324 -55.8965 64.2686 -177.5605 64.9152 -174.9197 -56.7488 -177.8264 -57.6613 60.5096 178.5652 -0.1098 1.163 -177.512 -178.1721 1.8563 -0.8002 179.2282 179.4821 -0.6538 -1.8204 178.0437 -0.08 -179.9177 179.8919 0.0543 179.6142 -0.1036 -0.2362 -179.9541 0.5991 -179.6782 -179.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945289 0.000000 4.266088 7.513145 0.000000 2.435216 6.120927 2.437526 0.000000 1.435809 4.919663 3.836974 1.562202 0.000000 3.030478 7.440740 2.879127 1.541506 2.575579 0.000000 2.404285 5.561057 5.001555 2.564589 1.548651 2.960128 0.000000 3.598223 7.836610 4.302109 2.542801 2.990873 1.524525 2.521641 0.000000 3.009443 6.988032 5.205028 2.981181 2.571972 2.522213 1.528676 1.522516 0.000000 2.913696 6.204530 1.442728 1.535713 2.578089 2.502728 3.938127 3.876447 4.384377 0.000000 2.417395 3.653263 4.398498 2.569267 1.535797 3.935700 2.509809 4.369744 3.896041 3.125611 0.000000 2.758451 2.386630 5.485118 3.794071 2.533259 5.067063 3.324375 5.469656 4.727213 4.118574 1.391534 0.000000 3.670823 4.150544 4.331183 2.922811 2.532850 4.388966 3.324037 4.836731 4.659218 3.373193 1.391453 2.415979 0.000000 5.095878 7.780838 1.469538 2.864353 4.277013 3.457459 5.246842 4.578388 5.567999 2.402525 4.587328 5.819113 4.085504 0.000000 5.160830 8.006010 1.469336 3.760383 4.980146 4.212633 6.291946 5.693823 6.542439 2.402610 5.351891 6.238007 5.274482 2.402634 0.000000 4.130340 1.360887 6.348216 4.918064 3.817581 6.303322 4.539616 6.719217 6.011515 5.080655 2.410084 1.394840 2.789658 6.509417 6.958086 0.000000 4.788011 3.658319 5.382441 4.281895 3.817298 5.772273 4.539448 6.214894 5.958248 4.497490 2.410052 2.789736 1.394787 5.020001 6.108990 2.415958 0.000000 4.971670 2.386430 6.304112 5.114445 4.318728 6.599579 5.038506 7.035830 6.535783 5.238820 2.782931 2.415932 2.415970 6.167825 6.900567 1.394769 1.394965 0.000000 6.316827 1.427012 8.493817 7.273701 6.176759 8.668696 6.805196 9.077216 8.278062 7.278542 4.787296 3.670932 4.965266 8.621184 8.892066 2.378247 4.102999 2.708283 0.000000 3.353648 6.371330 2.684436 1.091801 2.150459 2.099832 2.791056 2.724418 3.307865 2.186525 2.752963 4.125310 2.605668 2.503548 4.079315 5.070901 3.935117 4.994825 7.401627 0.000000 4.038796 8.299368 2.553797 2.194525 3.532673 1.095762 3.949613 2.129917 3.449829 2.767046 4.745711 5.953314 4.962501 2.998240 3.860500 7.111618 6.305447 7.261827 9.467113 2.437198 0.000000 2.784197 7.567234 3.203208 2.175550 2.884124 1.097832 3.378543 2.148443 2.803405 2.713888 4.323086 5.245620 5.018280 4.139801 4.294520 6.553615 6.373027 7.035591 8.864114 3.024624 1.758952 0.000000 2.605528 5.124458 5.928021 3.513967 2.183830 3.938563 1.097865 3.454936 2.141103 4.740665 2.781925 3.135271 3.783378 6.241768 7.135862 4.306017 4.798626 5.014082 6.396848 3.812768 4.974656 4.170935 0.000000 3.355092 5.764258 5.240138 2.892385 2.181915 3.406484 1.098206 2.816140 2.145832 4.328276 2.689279 3.651989 3.056768 5.174496 6.593770 4.647002 4.195541 4.871208 6.867775 2.683297 4.220962 4.082095 1.762724 0.000000 4.317398 8.066428 4.486661 2.827793 3.389569 2.155157 2.808646 1.096936 2.153900 4.222236 4.525334 5.743354 4.695667 4.401281 5.942484 6.867498 6.018824 6.984563 9.210967 2.560880 2.435414 3.053870 3.802196 2.659449 0.000000 4.365253 8.828593 4.906975 3.486849 3.987440 2.154949 3.466848 1.096008 2.152427 4.654270 5.422866 6.467321 5.927154 5.263474 6.224525 7.752880 7.308363 8.117965 10.101432 3.721183 2.451640 2.446113 4.272945 3.804746 1.761276 0.000000 2.757324 7.093330 5.475984 3.399959 2.877755 2.810669 2.160178 2.153821 1.096693 4.576975 4.280382 4.895627 5.263160 6.092416 6.687588 6.253034 6.544803 6.966691 8.456373 3.999459 3.788108 2.646691 2.432525 3.051203 3.057510 2.453403 0.000000 3.996291 7.568941 6.185345 3.969458 3.509134 3.467186 2.158421 2.154611 1.095827 5.427131 4.661834 5.428349 5.335126 6.412554 7.561541 6.635847 6.559901 7.128718 8.818625 4.111855 4.266550 3.798386 2.480830 2.426706 2.455650 2.490379 1.760593 0.000000 3.184915 5.458413 2.098341 2.186314 2.788642 3.472838 4.264930 4.712229 5.024656 1.096304 2.754438 3.607012 2.825994 2.690660 2.659093 4.341960 3.718457 4.388672 6.420115 2.591080 3.787696 3.724395 4.944350 4.558408 4.955220 5.588232 5.260748 6.036006 0.000000 2.612180 6.315981 2.078433 2.162035 2.847299 2.731093 4.218692 4.143464 4.515795 1.097314 3.564427 4.293887 4.135483 3.351631 2.622420 5.350560 5.224125 5.749341 7.474554 3.079658 3.108526 2.480967 4.885606 4.839228 4.729017 4.782828 4.440192 5.606655 1.759436 0.000000 0.972097 4.651088 4.048873 2.703366 1.977164 3.507479 3.250211 4.350998 3.937958 2.649203 2.499048 2.654699 3.679510 4.985792 4.705738 3.896796 4.655684 4.743249 5.979395 3.643201 4.386209 3.205771 3.448157 4.092320 5.030317 5.117680 3.689802 4.947726 2.712646 2.196600 0.000000 2.447804 2.606682 5.919501 4.156686 2.753022 5.213417 3.412211 5.565967 4.647795 4.487744 2.167729 1.086467 3.409152 6.460609 6.639727 2.140279 3.875915 3.391397 4.024931 4.692832 6.188382 5.187824 2.991965 3.996370 6.014065 6.466413 4.583561 5.342546 4.134803 4.410408 2.387686 0.000000 4.093900 5.231455 3.880545 2.651627 2.785673 4.003834 3.435757 4.427929 4.552517 3.225833 2.184901 3.417920 1.082790 3.347442 4.955976 3.870733 2.114954 3.373245 6.003214 1.968631 4.391944 4.810263 4.138161 2.985883 4.102360 5.496170 5.294136 5.195278 2.880424 4.170695 4.194037 4.336245 0.000000 5.081524 7.980755 2.141394 2.663960 4.088486 3.036378 4.760613 3.872088 4.958782 2.812405 4.552312 5.892116 4.040650 1.093556 3.357516 6.660979 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2.546249 1.784453 0.000000 3.210990 5.182129 2.158158 2.204103 2.719479 3.514317 4.207984 4.754533 5.016158 1.119996 2.639000 3.344361 2.979219 2.668108 2.904523 4.147405 3.856983 4.378278 6.278719 2.617609 3.798331 3.736780 4.833305 4.465741 4.999459 5.653545 5.219505 6.038952 0.000000 2.806769 6.231806 2.096213 2.173636 2.932431 2.698213 4.303776 4.163866 4.589460 1.109297 3.639623 4.271518 4.378236 3.383022 2.514168 5.377969 5.458644 5.905494 7.491708 3.076275 2.934524 2.467901 4.988128 4.864976 4.728195 4.806610 4.509286 5.691091 1.795201 0.000000 0.991697 4.701276 4.117572 2.688513 2.030742 3.351488 3.280516 4.250615 3.860043 2.675501 2.662038 2.764718 3.959737 5.093327 4.716638 4.077319 4.957651 5.026338 6.118595 3.678039 4.184644 2.925153 3.495122 4.139431 4.975303 4.992031 3.530501 4.888929 2.711849 2.254636 0.000000 2.396831 2.554394 5.748150 4.096147 2.767037 5.138672 3.594008 5.633774 4.770586 4.293269 2.179715 1.093898 3.437206 6.282374 6.465937 2.166807 3.903730 3.440189 4.015469 4.687949 6.063631 4.993762 3.212957 4.220119 6.124468 6.533614 4.626391 5.525733 3.781588 4.287334 2.346900 0.000000 4.223433 5.315507 4.121202 2.834227 2.804884 4.170080 3.282575 4.479246 4.487494 3.477098 2.192967 3.436896 1.095235 3.652606 5.439546 3.913664 2.165242 3.443014 6.200482 2.125937 4.609489 4.954028 3.884409 2.702964 4.119310 5.568454 5.243059 5.082842 3.165072 4.453983 4.446260 4.354816 0.000000 5.207508 7.414957 2.130669 2.846412 4.082583 3.699074 4.901456 4.563953 5.426450 2.722989 4.218833 5.458220 3.658635 1.103520 3.400880 6.109167 4.574308 5.746007 8.336614 2.132481 3.383127 4.556995 5.857999 4.580201 4.186279 5.381646 6.083281 6.200707 2.954671 3.766287 5.145949 6.154094 2.900984 0.000000 5.582110 6.953713 2.174760 3.691114 4.709263 4.781925 5.892038 5.927550 6.615116 2.803914 4.473342 5.383917 3.958593 1.120321 2.791910 5.792052 4.502283 5.411175 7.728489 3.358650 4.531381 5.364631 6.696675 5.729639 5.757417 6.765839 7.093901 7.509763 2.534398 3.706141 5.212002 6.085698 3.610635 1.797645 0.000000 6.350077 8.575281 2.119102 4.100355 5.486265 4.664778 6.464157 5.764047 6.816829 3.417413 5.676324 6.767937 5.228766 1.104832 2.656159 7.373133 5.994325 7.039625 9.443522 3.693458 4.023133 5.330585 7.433452 6.273240 5.500174 6.387737 7.335949 7.655328 3.711517 4.199291 6.087080 7.377104 4.602962 1.782311 1.802490 0.000000 5.057271 8.131706 2.122180 3.968385 5.114563 4.084676 6.393714 5.615325 6.454815 2.697273 5.729832 6.383106 6.162131 3.396201 1.104535 7.309653 7.116068 7.652721 9.252161 4.544616 3.662630 3.906121 7.189047 6.820633 6.051750 6.002352 6.399697 7.515333 3.304898 2.283627 4.462550 6.458857 6.037300 4.230363 3.813525 3.647272 0.000000 6.288189 8.945933 2.120813 4.603624 5.962754 4.846274 7.169806 6.269511 7.310236 3.413771 6.390447 7.220843 6.431246 2.662403 1.105311 7.977565 7.271801 8.010819 9.925091 4.775522 4.160132 5.032801 8.073886 7.340872 6.409454 6.693993 7.490746 8.298404 3.884751 3.551237 5.781819 7.532465 6.094081 3.651845 3.114335 2.395668 1.786914 0.000000 5.520358 7.468381 2.182120 4.318165 5.333580 4.994440 6.759916 6.491228 7.197116 2.811738 5.458587 6.019436 5.609693 2.795188 1.120444 6.638415 6.270908 6.763213 8.384731 4.651841 4.679833 5.048541 7.497008 7.020938 6.741202 7.104302 7.290317 8.255260 2.820485 2.863697 4.824003 6.309727 5.566181 3.823383 2.681540 3.103190 1.800847 1.797812 0.000000 5.920291 4.656445 5.904357 5.102297 4.754851 6.560440 5.280153 6.917878 6.699591 5.302848 3.447315 3.906591 2.170811 5.169436 6.941483 3.423928 1.096152 2.170981 4.960161 4.543237 6.995342 7.223213 5.483668 4.715904 6.564472 8.018117 7.366458 7.205784 4.539802 6.212121 5.955142 4.999796 2.485125 4.662838 4.601178 6.030913 7.668143 7.581081 6.696744 0.000000 6.170522 2.793904 7.199133 6.295952 5.497032 7.791623 6.160669 8.248011 7.688937 6.279784 3.954162 3.460499 3.446036 6.806805 7.971206 2.196258 2.178333 1.093935 2.590166 6.129987 8.413774 8.161598 5.975946 5.943536 8.171743 9.342596 8.077888 8.242381 5.303116 6.888510 6.048548 4.352279 4.335965 6.559570 6.084987 7.768395 8.524482 8.791968 7.488894 2.494758 0.000000 6.861337 2.047830 9.188561 8.138262 6.979882 9.433841 7.677027 9.950587 9.053769 7.973578 5.726926 4.426615 6.107611 9.301616 9.644044 3.330409 5.364799 3.958965 1.099999 8.433453 10.241700 9.383015 7.108107 7.931921 10.241297 10.923602 9.010204 9.634689 7.035405 8.097140 6.591158 4.478792 7.192804 9.275644 8.626496 10.334977 9.850020 10.642381 9.043649 6.056317 3.684082 0.000000 6.732991 2.133973 8.195157 7.475042 6.565093 8.910924 7.434906 9.552338 8.885603 7.160810 5.145468 4.095185 5.190016 8.094590 8.639242 2.780050 4.232423 2.875988 1.107841 7.617975 9.584241 9.008180 7.094606 7.530362 9.712948 10.588206 9.000777 9.542376 6.115399 7.457888 6.381109 4.523134 6.213880 8.106270 7.298084 9.068420 9.016756 9.553454 7.966215 4.762300 2.386862 1.804585 0.000000 6.805396 2.134289 8.904423 7.704820 6.556024 9.074132 7.064060 9.430786 8.550760 7.751930 5.146421 4.093043 5.185448 8.788997 9.583056 2.778109 4.224379 2.871342 1.107658 7.777738 9.867443 9.226763 6.527482 7.080694 9.539976 10.465737 8.717650 9.024020 6.815249 8.105415 6.707244 4.509483 6.207908 8.584536 8.125219 9.815226 9.936129 10.522663 9.070318 4.751034 2.381725 1.804567 1.809360 0.000000 0.4962211 0.2320907 0.1887008 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= 234 234 234 234 234 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 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= 13530 NPrTT= 67635 LenC2= 12199 LenP2D= 38875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.00D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.344904325889 -828.462007909451 -0.117103583562 -828.724969973722 -0.262962064271 -828.733574558141 -0.008604584419 -828.741045361223 -0.007470803082 -828.742003048390 -0.000957687167 -828.742056701170 -0.000053652780 -828.742061476466 -0.000004775296 -828.741752160955 0.000309315511 -828.741753045916 -0.000000884961 -828.741752864535 0.000000181381 -828.741753209456 -0.000000344921 -828.741753215687 -0.000000006230 -828.741753216193 -0.000000000507 -828.741753216286 -0.000000000093 -828.741753216266 0.000000000020 -828.741753216 16 8.257338372527e+02 -5.001840112988e+03 1.811741654305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.67263448e-01 -1.12081260e+00 6.43746476e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005163489 0.025473485 -0.018922726 0.007117755 0.019308978 -0.028614188 -0.017290761 -0.016647088 0.004816832 -0.005720030 0.010341536 -0.005761070 0.000446089 -0.005527499 0.016827685 -0.000683903 0.006259102 -0.000756158 -0.002169063 0.004428722 -0.002433582 -0.002512351 0.003223426 -0.001073825 -0.001075023 0.002105814 -0.002061093 0.005070712 0.015465696 0.002225417 -0.022419760 0.007318698 -0.004771653 0.005229336 0.007743868 -0.011648067 0.003783960 -0.009925724 0.018785332 -0.014648211 -0.003969254 0.003079386 -0.008919861 0.004246667 -0.003515397 -0.001341388 -0.010017065 0.013957729 -0.002016271 -0.000073560 0.003026052 0.001506647 -0.014653100 0.018302655 0.019034778 -0.000110947 -0.006740586 0.003741739 -0.005215380 0.007211719 -0.000850020 -0.009167758 -0.000637213 0.000603107 0.000327438 -0.006907840 0.007538249 -0.001388045 -0.002676564 0.002340406 -0.004648321 0.005232412 0.000022044 -0.001268025 0.009181024 -0.007172891 0.003041911 -0.000232884 -0.000093567 0.000791006 -0.006703977 0.001392060 0.007145873 0.003815525 0.015553737 -0.006360500 0.003143281 -0.003063103 0.002508265 -0.006492462 0.004271835 -0.012423477 -0.008963982 -0.001881853 0.003489036 -0.004038586 -0.008720974 0.000882109 0.000148777 0.001620702 0.007289367 0.002105056 0.013119169 -0.004054179 0.004794622 -0.003521330 -0.005135004 -0.002021668 0.001040294 0.002923386 -0.005853422 -0.004188011 -0.002990126 0.003166416 0.011444131 -0.009933609 0.000077027 0.000819886 -0.004023881 0.004989579 0.006926577 -0.000498846 -0.002236478 0.000825486 0.003733996 -0.005353425 -0.000864458 -0.008056668 0.004523447 0.000867617 -0.001960323 0.009006872 0.028614188 0.008197729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.763138808586 -828.763259178716 -0.000120370130 -828.763258736663 0.000000442053 -828.763219452877 0.000039283786 -828.763220028599 -0.000000575722 -828.763219910743 0.000000117856 -828.763220192912 -0.000000282169 -828.763220201326 -0.000000008414 -828.763220201634 -0.000000000308 -828.763220201657 -0.000000000023 -828.763220201678 -0.000000000021 -828.763220202 11 8.244776214419e+02 -4.952220132612e+03 1.787769789358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 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 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 -18.789900 -18.751648 -13.986175 -9.961819 -9.955152 -9.950006 -9.913127 -9.910993 -9.907404 -9.907218 -9.906760 -9.903849 -9.897224 -9.894963 -9.894676 -9.882830 -9.877294 -9.875318 -9.871565 -0.965148 -0.921640 -0.831492 -0.774932 -0.739820 -0.690056 -0.683577 -0.680018 -0.644206 -0.632846 -0.629096 -0.611201 -0.555737 -0.547735 -0.537308 -0.516101 -0.505344 -0.488060 -0.476509 -0.440072 -0.430499 -0.423516 -0.417905 -0.411653 -0.411033 -0.409989 -0.388345 -0.380157 -0.377626 -0.372958 -0.366309 -0.361043 -0.343808 -0.339491 -0.336716 -0.331710 -0.323856 -0.322352 -0.317922 -0.314813 -0.307823 -0.301366 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85939 0.94285 0.94147 1.34689 1.11194 0.97478 0.53621 0.36026 0.26087 1.13234 0.85935 0.94552 0.90312 0.98066 1.26582 1.18144 0.16445 0.44350 0.39641 1.15939 0.83093 0.83122 0.73829 1.12848 0.98287 0.89768 0.31902 0.16173 0.03568 1.17433 0.81396 0.72097 0.59778 0.85964 0.85701 0.89903 0.01019 0.03267 0.15188 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0.90185 0.80010 0.90190 -0.02081 0.21857 0.15127 1.17431 0.81412 0.74420 0.55230 0.92532 0.83422 0.87970 0.13116 0.24309 0.09248 1.17435 0.81432 0.74822 0.68578 0.74838 0.92354 0.96301 0.09499 0.17065 0.21368 0.51795 0.29034 0.51154 0.25959 0.51188 0.29303 0.51259 0.25876 0.51430 0.27206 0.51393 0.30199 0.51512 0.28385 0.51170 0.26329 0.51493 0.29176 0.51118 0.26795 0.51608 0.29133 0.48951 0.17699 0.50844 0.20180 0.51735 0.25954 0.51578 0.26227 0.50815 0.30056 0.51328 0.26676 0.51405 0.25863 0.51329 0.26705 0.50908 0.30335 0.51661 0.26266 0.51565 0.24237 0.51309 0.24238 0.51180 0.26936 0.51172 0.26787 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.467010 -0.272597 -0.085290 -0.117457 0.166975 -0.417925 -0.486947 -0.409709 -0.392658 -0.429051 0.418106 -0.566089 -0.414836 -0.621498 -0.621213 0.345785 -0.236227 -0.390902 -0.536912 0.191707 0.228871 0.195089 0.228656 0.213634 0.184075 0.201025 0.225017 0.193309 0.220874 0.192592 0.333500 0.289760 0.223104 0.221951 0.191281 0.219960 0.227320 0.219664 0.187574 0.220732 0.241984 0.244529 0.218838 0.220407 0.00000 6.44360430e-01 -1.10320569e+00 4.91027314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6378 -2.8041 1.2481 3.4789 -103.2994 -116.1728 -113.0314 -3.7952 1.8982 2.0004 7.5351 -5.3383 -2.1969 -3.7952 1.8982 2.0004 167.6050 1.3129 -12.8322 -0.9382 -31.0929 -2.3066 2.7542 -9.0574 2.7026 -5.2913 -4529.4673 -2230.7677 -795.7669 -107.0628 -50.1727 83.4418 1.9604 -21.6229 -23.3162 -1190.1866 -997.3641 -524.9930 -7.6593 -12.7319 9.2336 0 -828.7632202 6.676E-9 2.27E-5 5.6021728,-3.9688612,-1.6333116,-2.8216705,1.4112309,1.4872844 C01 [X(C16H25N1O2)] 0.6443604 -1.1032057 0.4910273 @ -0.000006701 -0.000013419 0.000074773 -0.000001603 -0.000002010 0.000066175 -0.000035902 0.000040784 -0.000003550 -0.000005323 0.000000733 0.000012767 -0.000014134 0.000049877 -0.000102337 -0.000003413 -0.000013371 -0.000012669 0.000004333 -0.000017554 0.000005540 -0.000000118 0.000010573 0.000004970 -0.000030274 -0.000008615 -0.000014332 0.000034760 0.000001504 -0.000017812 -0.000008262 -0.000031003 0.000036364 -0.000015696 0.000011106 0.000005566 0.000020593 -0.000003998 0.000010420 -0.000002980 -0.000042241 0.000048207 0.000010598 -0.000044168 -0.000033430 0.000061818 0.000008004 -0.000049371 -0.000010991 0.000027519 -0.000028399 -0.000013463 0.000006781 0.000044804 -0.000046195 0.000059280 -0.000045871 0.000001598 -0.000016085 0.000007165 -0.000003071 -0.000018328 -0.000007478 0.000005955 -0.000004966 -0.000004686 -0.000004212 0.000001061 -0.000001505 -0.000014218 0.000002460 -0.000002095 -0.000010941 -0.000011025 -0.000009044 -0.000012230 -0.000014765 -0.000012938 -0.000008213 -0.000006870 -0.000002944 -0.000010377 -0.000002907 0.000000407 0.000017559 -0.000011021 0.000004650 -0.000009530 -0.000003289 -0.000006972 0.000002552 -0.000003082 -0.000006092 0.000005537 0.000009579 0.000002344 -0.000013880 0.000007577 -0.000003573 0.000022820 0.000005167 -0.000019136 0.000017512 0.000002127 0.000004758 0.000005975 -0.000001583 -0.000020475 0.000017754 -0.000006963 -0.000002313 0.000012895 -0.000005193 -0.000002268 0.000017328 -0.000009194 -0.000010953 -0.000001595 0.000005958 0.000008850 0.000007128 0.000012580 -0.000003318 0.000000711 0.000016634 0.000020488 0.000010204 0.000004922 0.000032581 0.000005692 0.000007426 0.000032728 238.17669999999987 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005523 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000005523-Freq.chk nprocshared=8 mem=31GB #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 000005523 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000045 0.063421 0.017162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.019933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.2095245013 240 556 240 72 72 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 0 238.17669999999987 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911011 0.000000 4.459194 7.332290 0.000000 2.492774 6.110127 2.528740 0.000000 1.486949 4.935362 3.907826 1.568819 0.000000 2.996548 7.402327 3.096073 1.547276 2.569549 0.000000 2.403269 5.685156 5.091258 2.567541 1.554367 2.966062 0.000000 3.571913 7.913740 4.495136 2.564761 3.015733 1.543970 2.548122 0.000000 2.951210 7.071130 5.382564 3.001063 2.583502 2.536692 1.544012 1.545882 0.000000 3.034235 6.056402 1.485358 1.551101 2.590393 2.549325 3.956834 3.933212 4.439328 0.000000 2.485358 3.693435 4.383816 2.593733 1.543246 3.953274 2.523819 4.421949 3.921719 3.105969 0.000000 2.788223 2.379146 5.368420 3.785861 2.560269 5.052651 3.446475 5.550761 4.820773 4.002138 1.410671 0.000000 3.816965 4.220318 4.467257 3.079989 2.585794 4.531685 3.263387 4.928087 4.663553 3.544049 1.423776 2.437641 0.000000 5.352245 7.504042 1.476892 3.168319 4.459460 3.991141 5.518190 5.128543 6.012383 2.469465 4.581274 5.663625 4.191323 0.000000 5.278237 7.929174 1.476959 3.809879 5.045425 4.210016 6.347106 5.705851 6.580721 2.462894 5.455086 6.205474 5.642481 2.442173 0.000000 4.198705 1.405646 6.241387 4.958446 3.870608 6.336089 4.654924 6.831188 6.114614 5.013073 2.458531 1.417010 2.818604 6.295227 7.002884 0.000000 4.932171 3.754127 5.484622 4.436401 3.877814 5.921653 4.509722 6.326760 5.980559 4.652043 2.456364 2.810452 1.408302 5.013952 6.509423 2.431054 0.000000 5.107923 2.496149 6.304326 5.238021 4.403171 6.718684 5.107327 7.177746 6.624857 5.300952 2.860328 2.460610 2.460047 6.023844 7.150597 1.415226 1.414989 0.000000 6.354908 1.464009 8.412299 7.371345 6.271583 8.735227 6.980910 9.243854 8.421286 7.244050 4.909841 3.721588 5.130620 8.414602 8.957299 2.453788 4.299494 2.886251 0.000000 3.424723 6.422080 2.699225 1.109134 2.163899 2.157623 2.793820 2.780088 3.349016 2.174300 2.783943 4.150279 2.736888 2.801948 4.147636 5.137462 4.076372 5.123525 7.567035 0.000000 3.991030 8.223144 2.696895 2.164493 3.515310 1.105462 3.977981 2.203471 3.510368 2.726907 4.748519 5.903038 5.122231 3.575942 3.737240 7.113481 6.474541 7.373663 9.508363 2.483657 0.000000 2.661132 7.397724 3.493223 2.171882 2.827501 1.108761 3.345159 2.171848 2.787061 2.781170 4.275752 5.135068 5.119891 4.651870 4.304753 6.490693 6.470760 7.079700 8.791146 3.072019 1.785578 0.000000 2.589674 5.209894 6.002767 3.510264 2.165284 3.958604 1.105855 3.512875 2.195283 4.745259 2.724230 3.224444 3.607165 6.440690 7.185555 4.358846 4.636694 4.972983 6.497680 3.798450 5.013582 4.148708 0.000000 3.367029 5.967147 5.235369 2.853016 2.169434 3.397660 1.108021 2.841223 2.186343 4.284917 2.699351 3.805571 2.925760 5.369929 6.609009 4.798199 4.124761 4.945548 7.131398 2.627176 4.238452 4.048441 1.781111 0.000000 4.315966 8.205607 4.617423 2.839808 3.415484 2.184369 2.830245 1.110991 2.184656 4.252892 4.588577 5.855319 4.773541 4.937005 5.955406 7.012366 6.130097 7.145097 9.449478 2.598653 2.530417 3.092479 3.849126 2.672731 0.000000 4.335458 8.898371 5.145542 3.522170 4.024992 2.188026 3.510316 1.107235 2.191457 4.733144 5.483919 6.551759 6.033458 5.879466 6.222797 7.868338 7.433374 8.267878 10.258347 3.789466 2.544611 2.504435 4.358967 3.850639 1.780768 0.000000 2.633749 7.077581 5.671275 3.403708 2.861625 2.805745 2.170574 2.178429 1.106185 4.624663 4.264949 4.921886 5.255234 6.516084 6.697221 6.288407 6.541348 7.005662 8.490217 4.030436 3.820163 2.599286 2.491178 3.089661 3.094809 2.505915 0.000000 3.939700 7.705901 6.373025 4.004437 3.530610 3.505913 2.177445 2.197471 1.107624 5.492736 4.698527 5.558700 5.311654 6.891692 7.616989 6.769281 6.556676 7.219299 9.006985 4.168348 4.368993 3.806678 2.535660 2.494637 2.512726 2.546250 1.784453 0.000000 3.210991 5.182129 2.158158 2.204103 2.719478 3.514317 4.207985 4.754533 5.016158 1.119996 2.639001 3.344362 2.979219 2.668107 2.904523 4.147405 3.856983 4.378278 6.278720 2.617609 3.798330 3.736780 4.833306 4.465741 4.999459 5.653545 5.219505 6.038951 0.000000 2.806769 6.231806 2.096214 2.173636 2.932431 2.698213 4.303776 4.163866 4.589460 1.109298 3.639623 4.271518 4.378236 3.383022 2.514168 5.377969 5.458644 5.905494 7.491708 3.076276 2.934523 2.467901 4.988129 4.864976 4.728195 4.806610 4.509286 5.691090 1.795201 0.000000 0.991697 4.701276 4.117573 2.688513 2.030742 3.351487 3.280516 4.250615 3.860043 2.675501 2.662038 2.764719 3.959737 5.093328 4.716638 4.077318 4.957651 5.026338 6.118596 3.678039 4.184644 2.925153 3.495122 4.139430 4.975303 4.992030 3.530501 4.888928 2.711849 2.254636 0.000000 2.396830 2.554394 5.748151 4.096147 2.767037 5.138672 3.594008 5.633774 4.770587 4.293269 2.179715 1.093899 3.437206 6.282374 6.465937 2.166807 3.903730 3.440189 4.015469 4.687949 6.063631 4.993762 3.212958 4.220119 6.124468 6.533614 4.626391 5.525733 3.781589 4.287334 2.346900 0.000000 4.223432 5.315507 4.121202 2.834226 2.804883 4.170079 3.282574 4.479246 4.487494 3.477097 2.192966 3.436896 1.095235 3.652606 5.439545 3.913664 2.165242 3.443015 6.200482 2.125936 4.609488 4.954027 3.884409 2.702963 4.119309 5.568454 5.243059 5.082842 3.165071 4.453983 4.446260 4.354816 0.000000 5.207509 7.414958 2.130668 2.846413 4.082584 3.699075 4.901457 4.563953 5.426451 2.722988 4.218833 5.458220 3.658635 1.103521 3.400880 6.109167 4.574309 5.746007 8.336614 2.132481 3.383127 4.556995 5.857999 4.580201 4.186280 5.381646 6.083281 6.200707 2.954671 3.766287 5.145950 6.154095 2.900984 0.000000 5.582110 6.953713 2.174760 3.691114 4.709262 4.781924 5.892038 5.927550 6.615116 2.803913 4.473342 5.383917 3.958594 1.120321 2.791909 5.792051 4.502284 5.411174 7.728489 3.358650 4.531380 5.364631 6.696674 5.729638 5.757416 6.765839 7.093900 7.509762 2.534397 3.706141 5.212001 6.085698 3.610635 1.797645 0.000000 6.350077 8.575281 2.119101 4.100355 5.486264 4.664778 6.464157 5.764047 6.816829 3.417412 5.676323 6.767936 5.228766 1.104831 2.656159 7.373132 5.994324 7.039624 9.443522 3.693457 4.023133 5.330584 7.433451 6.273239 5.500174 6.387737 7.335948 7.655327 3.711516 4.199291 6.087080 7.377104 4.602961 1.782310 1.802489 0.000000 5.057272 8.131706 2.122179 3.968385 5.114563 4.084676 6.393714 5.615324 6.454814 2.697273 5.729831 6.383106 6.162130 3.396200 1.104535 7.309653 7.116068 7.652721 9.252162 4.544616 3.662629 3.906120 7.189047 6.820632 6.051749 6.002351 6.399696 7.515333 3.304897 2.283627 4.462550 6.458857 6.037300 4.230363 3.813525 3.647272 0.000000 6.288189 8.945933 2.120813 4.603624 5.962754 4.846274 7.169806 6.269511 7.310236 3.413770 6.390447 7.220843 6.431246 2.662403 1.105311 7.977565 7.271801 8.010819 9.925091 4.775523 4.160131 5.032801 8.073886 7.340871 6.409453 6.693992 7.490746 8.298403 3.884750 3.551237 5.781819 7.532464 6.094081 3.651845 3.114335 2.395669 1.786913 0.000000 5.520359 7.468381 2.182121 4.318165 5.333580 4.994440 6.759917 6.491228 7.197116 2.811738 5.458587 6.019436 5.609693 2.795188 1.120444 6.638414 6.270908 6.763212 8.384731 4.651842 4.679833 5.048541 7.497008 7.020937 6.741202 7.104302 7.290317 8.255260 2.820484 2.863697 4.824003 6.309727 5.566180 3.823383 2.681539 3.103191 1.800847 1.797812 0.000000 5.920292 4.656446 5.904358 5.102297 4.754851 6.560440 5.280153 6.917878 6.699591 5.302848 3.447316 3.906591 2.170812 5.169436 6.941483 3.423928 1.096153 2.170981 4.960160 4.543237 6.995342 7.223213 5.483669 4.715904 6.564473 8.018118 7.366458 7.205784 4.539803 6.212121 5.955142 4.999797 2.485125 4.662839 4.601178 6.030913 7.668144 7.581082 6.696744 0.000000 6.170521 2.793904 7.199133 6.295951 5.497032 7.791623 6.160668 8.248010 7.688937 6.279784 3.954163 3.460499 3.446036 6.806805 7.971206 2.196258 2.178333 1.093935 2.590166 6.129987 8.413774 8.161598 5.975946 5.943536 8.171743 9.342596 8.077888 8.242381 5.303116 6.888510 6.048548 4.352280 4.335965 6.559570 6.084987 7.768394 8.524482 8.791968 7.488894 2.494757 0.000000 6.861337 2.047830 9.188562 8.138262 6.979882 9.433840 7.677027 9.950587 9.053770 7.973578 5.726927 4.426615 6.107611 9.301616 9.644044 3.330410 5.364799 3.958964 1.099999 8.433453 10.241700 9.383016 7.108108 7.931921 10.241298 10.923602 9.010204 9.634690 7.035405 8.097140 6.591159 4.478792 7.192804 9.275644 8.626496 10.334976 9.850020 10.642381 9.043649 6.056317 3.684082 0.000000 6.732991 2.133973 8.195157 7.475041 6.565093 8.910924 7.434906 9.552337 8.885603 7.160810 5.145469 4.095185 5.190016 8.094590 8.639241 2.780050 4.232422 2.875987 1.107840 7.617975 9.584241 9.008180 7.094606 7.530361 9.712947 10.588206 9.000777 9.542376 6.115399 7.457888 6.381110 4.523134 6.213880 8.106270 7.298084 9.068419 9.016757 9.553454 7.966215 4.762300 2.386862 1.804585 0.000000 6.805396 2.134288 8.904423 7.704820 6.556024 9.074132 7.064059 9.430786 8.550760 7.751929 5.146421 4.093042 5.185448 8.788997 9.583055 2.778110 4.224379 2.871342 1.107657 7.777738 9.867443 9.226763 6.527482 7.080695 9.539976 10.465737 8.717650 9.024020 6.815249 8.105415 6.707244 4.509483 6.207908 8.584537 8.125219 9.815225 9.936129 10.522663 9.070318 4.751034 2.381725 1.804566 1.809359 0.000000 C16H25NO2 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 0 238.17669999999987 AuxInfo=1/0/N:14,15,19,8,9,17,6,13,18,7,12,10,11,4,16,5,3,1,2/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3/rA:44OONCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s3s4;s5;s11;s11;s3;s3;s2s12;s13;s16s17;s2;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4962211 0.2320907 0.1887008 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= 13530 NPrTT= 67635 LenC2= 12199 LenP2D= 38875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.00D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.394087800404 -828.496824016026 -0.102736215622 -828.744246722488 -0.247422706462 -828.755053411087 -0.010806688599 -828.762245148684 -0.007191737597 -828.763135925096 -0.000890776412 -828.763204836391 -0.000068911295 -828.763210563941 -0.000005727550 -828.763258353106 -0.000047789164 -828.763258891743 -0.000000538637 -828.763258809323 0.000000082420 -828.763259153684 -0.000000344361 -828.763259163433 -0.000000009749 -828.763259163889 -0.000000000457 -828.763259163983 -0.000000000094 -828.763259163970 0.000000000013 -828.763259164 16 8.244774675100e+02 -4.952220021691e+03 1.787769770516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 4160749568 MDV= 3742356707 LenX= 3742356707 LenY= 3742298666 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= 28920 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209082. 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= 28920 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= 1.21D-14 1.00D-09 XBig12= 3.00D+02 8.20D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.36D+01 1.56D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.46D-01 4.15D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.78D-05 1.18D-03. 66 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.88D-09 5.39D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.65D-13 4.21D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.24D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.38D-15 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.616 -13.093 166.004 6.115 9.521 161.259 355.282 -26.168 252.946 23.144 40.680 322.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2944.100S 2017-04-14T03:29:45.000+02:00 -18.78990 -18.75165 -13.98617 -9.96182 -9.95515 -9.95001 -9.91313 -9.91099 -9.90740 -9.90722 -9.90676 -9.90385 -9.89722 -9.89496 -9.89468 -9.88283 -9.87730 -9.87532 -9.87157 -0.96515 -0.92164 -0.83149 -0.77493 -0.73982 -0.69006 -0.68358 -0.68002 -0.64421 -0.63285 -0.62910 -0.61120 -0.55574 -0.54773 -0.53731 -0.51610 -0.50534 -0.48806 -0.47651 -0.44007 -0.43050 -0.42352 -0.41791 -0.41165 -0.41103 -0.40999 -0.38834 -0.38016 -0.37763 -0.37296 -0.36631 -0.36104 -0.34381 -0.33949 -0.33672 -0.33171 -0.32386 -0.32235 -0.31792 -0.31481 -0.30782 -0.30136 -0.28609 -0.28035 -0.27667 -0.27281 -0.26227 -0.25331 -0.24848 -0.22242 -0.21142 -0.19094 -0.15623 -0.03509 -0.02677 0.04231 0.04605 0.07290 0.07616 0.09128 0.09315 0.10101 0.10450 0.11074 0.11356 0.12008 0.12784 0.13612 0.13795 0.14155 0.14430 0.14810 0.15753 0.16040 0.16586 0.16852 0.16930 0.17393 0.17512 0.18309 0.18418 0.18830 0.19224 0.19428 0.20083 0.20389 0.21787 0.22152 0.22302 0.22803 0.23128 0.23429 0.23881 0.24038 0.24810 0.25494 0.26047 0.27009 0.28265 0.28926 0.29029 0.29466 0.29895 0.30148 0.30589 0.31119 0.32155 0.32905 0.33085 0.34522 0.35316 0.35470 0.36454 0.37496 0.37639 0.37951 0.38749 0.39262 0.39764 0.40651 0.41420 0.42223 0.42655 0.43013 0.44112 0.44863 0.45054 0.45895 0.47116 0.47783 0.49437 0.51085 0.51772 0.52443 0.53839 0.54244 0.54950 0.56188 0.58828 0.59966 0.61566 0.62138 0.63029 0.65868 0.67001 0.68119 0.69092 0.70186 0.74780 0.77078 0.77275 0.79286 0.80369 0.81898 0.84699 0.85359 0.86078 0.88066 0.89156 0.89794 0.91149 0.93302 0.94374 0.96863 0.96996 0.98004 1.00291 1.00946 1.02627 1.03808 1.04249 1.04531 1.04951 1.06108 1.07494 1.08743 1.10434 1.11298 1.12729 1.13219 1.13476 1.14963 1.15571 1.17960 1.20429 1.20736 1.21822 1.23634 1.24325 1.28165 1.28837 1.31137 1.33040 1.37238 1.39415 1.41486 1.45430 1.51394 1.51874 1.57196 1.79106 1.80865 22.32880 22.50309 22.51469 22.54478 22.55253 22.59464 22.60290 22.61077 22.64299 22.66674 22.69454 22.70126 22.71632 22.72810 22.74844 22.79408 31.54299 41.56167 41.58617 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.466997 -0.272594 -0.085276 -0.117531 0.166847 -0.417878 -0.486838 -0.409680 -0.392710 -0.429042 0.418062 -0.566067 -0.414800 -0.621524 -0.621198 0.345743 -0.236220 -0.390869 -0.536916 0.191718 0.228880 0.195100 0.228650 0.213633 0.184072 0.201020 0.225030 0.193314 0.220869 0.192596 0.333497 0.289771 0.223081 0.221956 0.191287 0.219961 0.227322 0.219658 0.187575 0.220729 0.241988 0.244530 0.218843 0.220410 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 O O N C C C C C C C C C C C C C C C C -0.133500 -0.272594 -0.085276 0.074187 0.166847 0.006101 -0.044555 -0.024588 0.025633 -0.015577 0.418062 -0.276296 -0.191719 0.011680 0.013356 0.345743 -0.015491 -0.148881 0.146867 0.00000 -6.70650015e-01 1.08619545e+00 4.93787387e-01 2.29615733e+02 -1.30927497e+01 1.66003522e+02 6.11498890e+00 9.52142922e+00 1.61259064e+02 -8.7591 -0.0005 -0.0005 -0.0003 7.3444 12.8967 19.3789 23.9908 46.5776 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 17.9562 22.3189 46.5616 77.8169 88.1404 102.6340 113.6632 163.1017 182.5754 199.3744 203.1202 215.6262 230.7385 244.5469 255.3244 267.3625 274.1734 305.3303 314.1600 321.2509 343.2270 379.8255 381.8246 408.0979 438.0987 451.6378 461.6419 494.6696 530.1499 548.8649 555.2806 622.0586 637.9423 698.9241 706.1840 775.3025 783.4098 795.2826 821.0537 833.9587 863.0433 878.2235 887.6476 919.5931 925.4051 940.5613 963.5093 968.1944 978.7633 985.7956 1017.0723 1026.9785 1034.1773 1053.5640 1066.9546 1079.7385 1092.3904 1093.6090 1102.7390 1111.2722 1111.7125 1133.5046 1142.3804 1152.4275 1161.4509 1180.9070 1186.5488 1212.6520 1239.3720 1250.4205 1257.9122 1265.7026 1273.2289 1282.7445 1288.8119 1303.7548 1323.6019 1336.9109 1338.1695 1345.3520 1349.1683 1368.6204 1390.1888 1417.7967 1426.0190 1440.3970 1441.2027 1447.8892 1457.5937 1459.7399 1465.3286 1467.4931 1467.5414 1472.2018 1473.0287 1474.2792 1474.4779 1478.8582 1485.8779 1584.1013 1616.1883 2845.1870 2850.1849 2864.9017 2957.1880 2957.3394 2973.1252 2980.5134 2982.7311 2989.9103 2995.8231 3015.9903 3024.7671 3026.2040 3043.8807 3044.1357 3052.5475 3059.2417 3074.5423 3080.6960 3122.8737 3124.7207 3146.3111 3163.7573 3166.6167 3543.3998 2.5087 4.4957 3.5004 2.9402 3.1608 3.4473 3.2584 3.6574 1.8683 1.4816 1.7313 2.4796 2.4118 1.9765 2.5083 1.6060 3.1538 2.5873 2.5972 1.3919 1.9027 2.7018 1.9785 3.3677 2.3620 2.7095 3.1665 3.0113 3.7470 4.1135 2.6396 4.4344 4.7421 3.7242 2.0518 3.8431 1.6738 2.0505 2.6173 2.7955 1.9615 1.5880 1.7838 1.5167 2.1801 2.0252 1.3692 2.0637 3.4775 3.6848 2.8296 2.1106 1.6255 1.8303 1.6118 1.7280 1.5637 1.7684 1.6457 1.6340 1.3391 1.5988 1.7720 1.7184 1.4336 1.8172 1.2282 1.8590 2.8944 1.6507 1.8301 1.6190 1.4302 1.3907 1.4131 1.2530 1.4839 1.4113 1.4220 1.6182 1.5004 1.3713 7.3263 1.1418 1.8638 1.1648 1.5335 1.1114 1.0810 1.0523 1.0540 1.0851 1.0520 2.0848 1.0956 1.0766 1.0936 1.0874 1.0591 6.0200 6.8606 1.0578 1.0636 1.0608 1.0420 1.0544 1.0766 1.0687 1.0615 1.0655 1.0845 1.0722 1.0720 1.0959 1.0996 1.1037 1.1003 1.1021 1.1009 1.1003 1.0982 1.0867 1.0928 1.0911 1.0958 1.0655 0.0005 0.0013 0.0045 0.0105 0.0145 0.0214 0.0248 0.0573 0.0367 0.0347 0.0421 0.0679 0.0757 0.0696 0.0963 0.0676 0.1397 0.1421 0.1510 0.0846 0.1321 0.2297 0.1700 0.3305 0.2671 0.3256 0.3976 0.4341 0.6205 0.7301 0.4795 1.0110 1.1371 1.0719 0.6029 1.3610 0.6053 0.7641 1.0396 1.1455 0.8608 0.7216 0.8281 0.7557 1.1000 1.0556 0.7489 1.1398 1.9628 2.1098 1.7246 1.3115 1.0243 1.1970 1.0810 1.1869 1.0994 1.2461 1.1791 1.1889 0.9751 1.2103 1.3625 1.3446 1.1394 1.4931 1.0188 1.6107 2.6194 1.5206 1.7062 1.5281 1.3660 1.3482 1.3829 1.2549 1.5317 1.4862 1.5003 1.7257 1.6091 1.5134 8.3422 1.3523 2.2331 1.4238 1.8767 1.3728 1.3531 1.3211 1.3335 1.3768 1.3349 2.6623 1.4006 1.3786 1.4009 1.4011 1.3776 8.9005 10.5584 5.0451 5.0905 5.1301 5.3689 5.4333 5.6067 5.5937 5.5642 5.6122 5.7345 5.7460 5.7789 5.9134 6.0028 6.0258 6.0407 6.0774 6.1315 6.1524 6.3102 6.2514 6.3736 6.4347 6.4737 7.8820 0.3726 0.0143 0.2968 4.3586 1.4635 2.3694 0.6517 0.2052 0.3423 0.2355 1.0691 2.8816 0.6603 2.7866 2.0563 1.4822 27.3868 12.5371 15.4734 67.1904 53.0162 19.2428 0.9806 0.9678 1.8235 3.8668 0.9562 6.2399 4.8852 5.8171 8.0373 0.8579 4.7796 14.0962 30.1558 11.9929 51.1550 3.4886 17.0134 3.0414 14.5830 5.7691 9.4660 18.9005 12.4494 18.8269 2.5198 17.7374 21.1854 20.4374 52.7993 36.9052 13.5535 5.0424 20.9454 6.5275 1.1905 4.1974 7.4848 12.5422 5.0885 12.0305 7.5261 1.5885 13.7895 22.0773 1.4301 17.9521 129.9006 12.7553 18.9686 18.0235 23.3785 6.5961 6.3276 6.4350 8.1144 2.4424 1.0853 2.0568 2.0636 7.4753 13.1977 2.6088 53.0949 1.4153 8.2969 6.9045 10.3208 14.3747 6.3608 17.2568 10.1620 55.1783 25.7951 14.7536 15.3355 11.5553 8.0046 59.5300 93.6253 77.0742 48.0918 211.1018 94.8373 20.4661 2.3084 5.2457 24.8697 37.1609 66.9531 43.6747 42.6288 81.8691 19.0678 63.3558 7.8582 61.6118 26.2569 58.8389 26.4363 7.1552 23.8573 1.2463 16.0037 4.2623 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.02 0.00 0.00 -0.03 0.03 -0.01 -0.06 -0.01 0.01 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 0.02 -0.03 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