Gaussian 09 GINC-KIMIK2064 CBGUSER 000239211 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11433.inp" -scrdir="/scratch/" chk=000239211.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239211 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 16 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 14 10 13 6 13 26 10 13 33 7 9 10 8 21 22 11 12 23 24 25 27 28 29 30 31 32 15 34 35 16 17 18 36 19 37 20 38 20 39 40 1.4558 1.4385 1.2022 1.2076 1.4958 1.4026 1.0112 1.42 1.4422 1.0155 1.535 1.5193 1.5764 1.548 1.1103 1.1169 1.5253 1.5362 1.095 1.1007 1.1108 1.0956 1.0973 1.0977 1.0949 1.096 1.0969 1.5077 1.1041 1.1117 1.4017 1.4018 1.3984 1.0879 1.3958 1.0972 1.3983 1.089 1.3994 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 13 10 10 13 4 4 4 7 7 9 6 6 6 8 8 21 1 1 1 7 7 11 6 6 6 23 23 24 2 2 5 8 8 8 27 27 28 8 8 8 30 30 31 3 3 4 1 1 1 15 15 34 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 13 26 26 13 33 33 7 9 10 9 10 10 8 21 22 21 22 22 7 11 12 11 12 12 23 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 15 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 118.4713 113.5833 122.0138 123.9854 112.3957 124.9755 122.6287 112.3737 111.5871 101.2004 114.4307 107.7089 108.5491 118.6977 109.282 107.0305 107.7949 107.3302 106.0091 102.13 110.8109 109.4449 114.4505 108.7706 110.8436 112.8939 110.9655 111.1552 107.984 108.1728 105.3229 124.278 129.1489 106.5727 111.6649 111.5423 111.7882 108.5493 107.2173 105.7944 111.7924 111.758 111.2447 106.9837 107.8077 106.9967 128.0219 125.787 106.1848 112.1052 110.5946 101.4062 112.6233 110.4761 109.0446 120.0903 120.1534 119.7324 119.8863 120.4317 119.6816 120.2502 118.8977 120.8497 120.2586 119.8047 119.9367 119.9877 120.039 119.9728 119.8845 120.075 120.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 13 13 13 26 26 26 6 6 26 26 13 13 33 33 10 10 33 33 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 7 7 9 9 6 6 6 21 21 21 22 22 22 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 1 1 34 34 35 35 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 14 14 14 6 6 6 6 6 6 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 11 12 15 34 35 7 9 10 7 9 10 3 5 3 5 2 6 2 6 3 4 3 4 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 2 5 2 5 2 5 1 11 12 1 11 12 1 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 175.4684 -62.2149 60.3232 88.0169 -38.5782 -154.1356 117.2287 -112.6903 2.5935 -69.9121 60.1689 175.4527 178.5177 -2.3578 5.8208 -175.0547 -179.2074 0.5777 0.6689 -179.5459 -179.8265 1.0237 0.2938 -178.856 70.6708 -53.4284 -167.8055 -57.9369 177.9639 63.5868 -178.723 57.1778 -57.1993 47.9528 169.3338 -73.812 176.9554 -61.6637 55.1906 -62.7245 58.6564 175.5106 177.9618 -1.8093 59.8906 -119.8804 -64.5186 115.7103 65.1692 -54.6275 -179.1935 -170.005 70.1984 -54.3676 -56.203 -175.9997 59.4344 -166.4049 -44.7485 73.4768 -51.5855 70.0709 -171.7038 71.874 -166.4696 -48.2443 172.6247 -67.4885 52.0399 61.8105 -178.3027 -58.7743 -64.8567 55.0301 174.5585 -147.1487 34.6343 -21.6578 160.1251 100.5477 -77.6693 -178.1627 1.6314 0.0619 179.856 178.3142 -2.2433 0.0908 179.5332 -0.1288 179.8616 -179.9244 0.066 -0.1768 -179.9343 -179.6082 0.6343 0.043 179.9722 -179.9473 -0.0182 0.1098 -179.8194 179.8674 -0.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11569 LenP2D= 37342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00274 0.00355 0.00515 0.00526 0.00545 0.00616 0.00866 0.01016 0.01236 0.01263 0.01294 0.01554 0.02059 0.02082 0.02104 0.02108 0.02110 0.02114 0.02124 0.02142 0.02520 0.03279 0.04138 0.04458 0.04675 0.04982 0.05390 0.05519 0.05578 0.05652 0.05708 0.05825 0.05996 0.06932 0.07264 0.07307 0.07862 0.08818 0.09445 0.11722 0.12357 0.13068 0.14120 0.14744 0.15505 0.15747 0.15925 0.15994 0.15996 0.16000 0.16000 0.16001 0.16002 0.16008 0.16028 0.16036 0.16080 0.16157 0.16278 0.17586 0.17719 0.19614 0.21980 0.22002 0.22541 0.23222 0.23529 0.24028 0.25025 0.25345 0.25729 0.26743 0.28088 0.29307 0.29974 0.30258 0.31130 0.31382 0.31687 0.32233 0.32547 0.32818 0.32876 0.33589 0.33635 0.33849 0.33984 0.34067 0.34187 0.34222 0.34246 0.34308 0.34736 0.34936 0.34975 0.35041 0.35114 0.36604 0.37176 0.38624 0.40403 0.41667 0.41774 0.43122 0.44828 0.45166 0.45841 0.45889 0.46105 0.47522 0.47875 0.85227 1.02196 RFO step: Lambda=-3.72577497D-08. 1 2 0.00076594 0.00000022 0.00000010 0.00000002 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 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 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 2.83354 2.79571 2.36871 2.37047 2.80693 2.61788 1.92203 2.63753 2.71082 1.92767 2.94682 2.92680 2.95525 2.93900 2.09268 2.09046 2.92223 2.92940 2.08770 2.08297 2.07993 2.08946 2.08613 2.08530 2.08836 2.08754 2.08622 2.87903 2.09356 2.09022 2.67646 2.68198 2.67297 2.07476 2.66790 2.07163 2.67097 2.07086 2.67565 2.07095 2.07066 2.06519 1.99845 2.16694 2.11241 1.97667 2.17775 2.12876 1.97982 1.95317 1.75530 1.99541 1.86709 1.89280 2.10247 1.87094 1.86284 1.87926 1.86553 1.87194 1.80624 1.95078 1.91221 1.99260 1.87393 1.92299 1.92267 1.90998 1.93602 1.90531 1.90785 1.88133 2.21806 2.20505 1.86007 1.92267 1.94842 1.93764 1.90998 1.87639 1.86651 1.92882 1.94990 1.92540 1.87239 1.89491 1.89063 2.25426 2.19538 1.83354 1.98911 1.94804 1.79954 1.92470 1.91712 1.87841 2.11104 2.09799 2.07365 2.10801 2.08705 2.08811 2.10505 2.07940 2.09874 2.09428 2.09361 2.09530 2.09719 2.09225 2.09373 2.08817 2.09749 2.09752 3.14140 -0.98961 1.14702 1.61300 -0.58156 -2.59314 2.02502 -1.96883 0.03766 -1.22720 1.06213 3.06862 3.11016 -0.03381 0.07539 -3.06858 -3.13110 0.00886 0.01516 -3.12807 -3.12967 0.01419 0.00740 -3.13192 1.30571 -0.84833 -2.84957 -0.96256 -3.11660 1.16535 -3.05829 1.07086 -0.93038 0.92911 3.02398 -1.18568 -3.07269 -0.97783 1.09570 -0.99138 1.10348 -3.10618 3.11376 -0.02621 1.04233 -2.09764 -1.11794 2.02527 1.32678 -0.79759 -2.93468 -2.80635 1.35248 -0.78462 -0.79982 -2.92418 1.22190 -2.97172 -0.84593 1.23498 -0.92906 1.19673 -3.00554 1.18100 -2.97639 -0.89548 3.11564 -1.08415 1.01996 1.16528 -3.03452 -0.93041 -1.01443 1.06897 -3.11011 -2.24602 0.93031 -0.03921 3.13712 2.02825 -1.07861 -3.11058 0.02703 -0.00325 3.13437 3.11564 -0.02417 0.00804 -3.13177 -0.00353 3.13964 -3.14114 0.00203 -0.00608 -3.14043 3.13371 -0.00065 0.00555 -3.14030 -3.13761 -0.00028 -0.00080 -3.13813 3.13356 -0.00378 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00004 -0.00002 0.00006 0.00001 -0.00048 -0.00051 -0.00052 -0.00027 -0.00030 -0.00031 -0.00046 -0.00050 -0.00051 -0.00029 0.00004 -0.00035 -0.00002 -0.00029 0.00004 0.00020 0.00034 -0.00013 0.00002 -0.00027 -0.00011 0.00006 0.00022 0.00013 0.00010 -0.00002 -0.00005 0.00002 0.00003 -0.00015 -0.00013 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 2.83359 2.79567 2.36874 2.37051 2.80697 2.61784 1.92201 2.63750 2.71082 1.92766 2.94681 2.92676 2.95530 2.93902 2.09268 2.09045 2.92219 2.92947 2.08769 2.08296 2.07992 2.08944 2.08612 2.08529 2.08835 2.08754 2.08623 2.87904 2.09355 2.09022 2.67642 2.68197 2.67297 2.07475 2.66787 2.07163 2.67092 2.07086 2.67566 2.07094 2.07065 2.06511 1.99844 2.16694 2.11248 1.97664 2.17772 2.12882 1.97984 1.95322 1.75527 1.99545 1.86705 1.89274 2.10250 1.87103 1.86283 1.87927 1.86544 1.87191 1.80611 1.95081 1.91217 1.99279 1.87386 1.92301 1.92267 1.90992 1.93606 1.90529 1.90782 1.88139 2.21804 2.20506 1.86009 1.92266 1.94853 1.93758 1.90999 1.87640 1.86645 1.92891 1.94989 1.92535 1.87232 1.89492 1.89065 2.25424 2.19535 1.83359 1.98912 1.94796 1.79952 1.92475 1.91716 1.87842 2.11099 2.09804 2.07364 2.10802 2.08706 2.08809 2.10504 2.07937 2.09877 2.09427 2.09359 2.09532 2.09720 2.09225 2.09372 2.08816 2.09749 2.09753 3.14086 -0.98999 1.14665 1.61281 -0.58175 -2.59328 2.02498 -1.96876 0.03767 -1.22665 1.06281 3.06923 3.11046 -0.03384 0.07511 -3.06919 -3.13134 0.00881 0.01497 -3.12806 -3.12994 0.01424 0.00709 -3.13192 1.30572 -0.84843 -2.84967 -0.96267 -3.11683 1.16512 -3.05832 1.07071 -0.93052 0.92903 3.02384 -1.18576 -3.07267 -0.97786 1.09573 -0.99143 1.10338 -3.10621 3.11398 -0.02619 1.04255 -2.09762 -1.11771 2.02531 1.32654 -0.79787 -2.93506 -2.80643 1.35234 -0.78485 -0.79999 -2.92439 1.22160 -2.97177 -0.84590 1.23496 -0.92913 1.19674 -3.00559 1.18098 -2.97633 -0.89547 3.11517 -1.08465 1.01944 1.16501 -3.03481 -0.93072 -1.01489 1.06847 -3.11062 -2.24631 0.93035 -0.03956 3.13710 2.02795 -1.07857 -3.11038 0.02738 -0.00338 3.13438 3.11537 -0.02427 0.00810 -3.13154 -0.00340 3.13974 -3.14116 0.00198 -0.00606 -3.14040 3.13356 -0.00078 0.00551 -3.14035 -3.13763 -0.00030 -0.00082 -3.13815 3.13352 -0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002846 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.946170e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 14 10 13 6 13 26 10 13 33 7 9 10 8 21 22 11 12 23 24 25 27 28 29 30 31 32 15 34 35 16 17 18 36 19 37 20 38 20 39 40 1.4994 1.4794 1.2535 1.2544 1.4854 1.3853 1.0171 1.3957 1.4345 1.0201 1.5594 1.5488 1.5639 1.5553 1.1074 1.1062 1.5464 1.5502 1.1048 1.1023 1.1007 1.1057 1.1039 1.1035 1.1051 1.1047 1.104 1.5235 1.1079 1.1061 1.4163 1.4192 1.4145 1.0979 1.4118 1.0963 1.4134 1.0959 1.4159 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 13 10 10 13 4 4 4 7 7 9 6 6 6 8 8 21 1 1 1 7 7 11 6 6 6 23 23 24 2 2 5 8 8 8 27 27 28 8 8 8 30 30 31 3 3 4 1 1 1 15 15 34 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 13 26 26 13 33 33 7 9 10 9 10 10 8 21 22 21 22 22 7 11 12 11 12 12 23 24 25 24 25 25 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 15 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 118.3267 114.503 124.1567 121.032 113.2547 124.7758 121.969 113.4353 111.9082 100.571 114.3287 106.9764 108.4494 120.4626 107.197 106.7328 107.6737 106.8873 107.2545 103.4898 111.7717 109.5616 114.1677 107.3682 110.1794 110.1609 109.4339 110.926 109.1662 109.3116 107.7921 127.0857 126.3403 106.574 110.1606 111.6364 111.0188 109.434 107.509 106.9434 110.5131 111.7208 110.3176 107.2802 108.5701 108.3249 129.1596 125.7861 105.0542 113.9676 111.6146 103.1061 110.2771 109.8427 107.6251 120.9538 120.2058 118.8111 120.7802 119.5794 119.6401 120.6102 119.1407 120.249 119.9932 119.9548 120.0519 120.1601 119.8768 119.9618 119.6432 120.1773 120.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 13 13 13 26 26 26 6 6 26 26 13 13 33 33 10 10 33 33 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 7 7 9 9 6 6 6 21 21 21 22 22 22 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 1 1 34 34 35 35 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 14 14 14 6 6 6 6 6 6 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 11 12 15 34 35 7 9 10 7 9 10 3 5 3 5 2 6 2 6 3 4 3 4 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 2 5 2 5 2 5 1 11 12 1 11 12 1 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 179.9888 -56.7007 65.7196 92.4181 -33.3207 -148.5758 116.025 -112.8057 2.1578 -70.3136 60.8557 175.8192 178.1992 -1.9371 4.3197 -175.8166 -179.3986 0.5075 0.8688 -179.225 -179.3172 0.8131 0.4239 -179.4458 74.8114 -48.6059 -163.2684 -55.1506 -178.568 66.7695 -175.2271 61.3555 -53.307 53.2343 173.2612 -67.9346 -176.0524 -56.0255 62.7787 -56.802 63.2249 -177.9708 178.4054 -1.5016 59.721 -120.186 -64.0534 116.0396 76.0188 -45.6983 -168.1451 -160.7917 77.4912 -44.9556 -45.8263 -167.5434 70.0098 -170.2671 -48.4683 70.7591 -53.2312 68.5676 -172.205 67.6665 -170.5348 -51.3073 178.5133 -62.117 58.4395 66.7654 -173.865 -53.3085 -58.1224 61.2473 -178.1962 -128.6875 53.3026 -2.2463 179.7438 116.2101 -61.7998 -178.2231 1.5489 -0.186 179.586 178.5129 -1.3847 0.4607 -179.437 -0.202 179.8882 -179.9739 0.1163 -0.3482 -179.9337 179.5483 -0.0372 0.3183 -179.9257 -179.772 -0.016 -0.0456 -179.8016 179.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799893 0.000000 6.211157 4.625572 0.000000 3.868414 3.556919 2.347873 0.000000 5.380595 2.320418 2.361194 2.274855 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85941 0.93512 0.91823 0.96330 1.31256 1.16914 0.15946 0.47978 0.37017 1.13243 0.85922 0.97452 0.82595 1.26364 1.08124 1.07007 0.39539 0.34063 0.22974 1.13243 0.85927 0.97283 0.81793 1.23504 1.06343 1.12150 0.38287 0.31659 0.30068 1.15912 0.83118 0.81466 0.74589 0.97904 1.11566 1.02548 0.17679 0.35223 0.22939 1.15919 0.83109 0.83076 0.71663 1.00361 1.09577 1.01316 0.22453 0.35464 0.19759 1.17439 0.81388 0.73391 0.53908 0.89695 0.86889 0.78969 0.01359 0.00452 -0.05970 1.17428 0.81404 0.72299 0.66270 0.88466 0.85940 0.92601 0.14469 0.04565 0.22602 1.17449 0.81391 0.75069 0.42939 0.79621 0.89038 0.81756 -0.02190 -0.00311 -0.04444 1.17418 0.81417 0.72292 0.71817 0.90448 0.91778 0.91169 0.15763 0.20220 0.20658 1.17453 0.81390 0.79219 0.23267 0.88384 0.76693 0.84068 0.13126 0.12042 0.10247 1.17419 0.81419 0.72396 0.71511 0.93478 0.91212 0.89215 0.24047 0.19517 0.17198 1.17420 0.81422 0.72546 0.69819 0.92597 0.87125 0.93542 0.23118 0.13416 0.25153 1.17445 0.81444 0.79153 0.11113 0.85590 0.81771 0.84358 0.17925 0.12892 0.12493 1.17433 0.81404 0.74115 0.66378 0.73108 0.92800 0.96267 0.07334 0.13355 0.23830 1.17437 0.81390 0.76125 0.35676 0.85637 0.91540 0.83134 -0.01737 -0.19089 0.02691 1.17435 0.81403 0.75052 0.54450 0.85605 0.94035 0.83589 0.15454 0.21078 0.17228 1.17434 0.81396 0.75292 0.52036 0.87036 0.91844 0.84469 0.20359 0.01038 0.20318 1.17439 0.81413 0.75678 0.51122 0.85904 0.92132 0.83924 0.19069 -0.04456 0.19721 1.17438 0.81410 0.75475 0.52194 0.84726 0.94545 0.83030 0.09017 0.16124 0.12813 1.17439 0.81415 0.75553 0.52493 0.85262 0.93207 0.83660 0.13203 0.05841 0.15926 0.51044 0.27892 0.50387 0.25216 0.51367 0.26445 0.50813 0.24575 0.50894 0.25023 0.49259 0.18114 0.51233 0.24674 0.51790 0.25569 0.51327 0.25131 0.51254 0.25547 0.51579 0.27383 0.51153 0.24645 0.48545 0.17305 0.51825 0.28533 0.51100 0.25114 0.52019 0.24023 0.51843 0.25909 0.51920 0.24929 0.51916 0.24414 0.51900 0.24657 -4.0048 -2.1898 1.4088 4.7769 -124.3215 -115.0444 -129.4259 -3.8386 -5.0892 -8.6628 -1.3909 7.8862 -6.4953 -3.8386 -5.0892 -8.6628 -20.8324 2.7393 29.0632 -37.5829 -13.8768 19.1813 -50.0546 6.5078 -5.6557 -37.7004 -5511.9848 -1627.8814 -1220.9539 -185.9689 299.1208 -276.6902 -87.0723 652.7724 -86.9081 -1238.4418 -1244.2892 -471.0400 -140.0456 106.0655 -73.0241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763208 0.000000 6.555913 4.717132 0.000000 4.183848 3.570833 2.384819 0.000000 5.532317 2.372583 2.394955 2.238134 0.000000 3.201862 2.517939 3.633786 1.485361 2.374642 0.000000 2.398983 3.058364 4.664325 2.545662 3.444355 1.559388 0.000000 1.499443 4.541223 5.608430 3.366383 4.837997 2.703621 1.555250 0.000000 3.044980 3.114780 4.589455 2.514322 3.418566 1.548798 2.611596 3.246902 0.000000 4.449899 1.253469 3.561297 2.346107 1.395723 1.563853 2.510257 3.986928 2.525358 0.000000 2.521840 5.481105 5.234665 3.165192 5.146861 3.165782 2.603720 1.546379 3.637803 4.636054 0.000000 2.491560 5.363322 6.594739 4.581558 5.803156 3.971910 2.502240 1.550174 4.705910 4.979206 2.539326 0.000000 5.455892 3.572079 1.254399 1.385325 1.434506 2.415006 3.521601 4.596691 3.466413 2.363651 4.467306 5.650714 0.000000 1.479428 6.222637 7.753722 5.392596 6.943346 4.583662 3.807537 2.557775 4.235602 5.905170 3.066814 3.109028 6.732034 0.000000 2.518134 6.951865 7.842157 5.564043 7.361248 5.016726 4.636834 3.424939 4.389890 6.468744 3.291722 4.277333 6.939942 1.523516 0.000000 3.673553 8.144512 8.446655 6.309848 8.298874 6.021928 5.596449 4.222766 5.542418 7.543985 3.675643 4.848917 7.686538 2.558666 1.416322 0.000000 3.067149 6.773008 7.729517 5.521010 7.197118 4.949319 4.976966 4.117754 3.933045 6.316606 3.999987 5.260305 6.827846 2.551671 1.419242 2.440830 0.000000 4.860744 9.039541 8.908653 6.937182 9.001945 6.826089 6.652437 5.387850 6.192260 8.360478 4.612380 6.155981 8.268692 3.860870 2.461120 1.414473 2.824284 0.000000 4.414752 7.818450 8.223696 6.220036 7.989157 5.893202 6.133555 5.300314 4.796482 7.263905 4.869234 6.480922 7.468791 3.852960 2.459254 2.820816 1.411792 2.445835 0.000000 5.162642 8.895295 8.802347 6.896041 8.860445 6.770137 6.886617 5.846701 5.872965 8.235918 5.136674 6.868659 8.167489 4.369032 2.845845 2.448938 2.450821 1.413414 1.415893 0.000000 3.341861 3.309677 4.388382 2.684781 3.325095 2.163135 1.107401 2.165849 3.531388 2.707550 2.971920 2.575862 3.373957 4.650443 5.515096 6.326520 5.972441 7.394858 7.087775 7.733727 0.000000 2.460123 2.688292 5.466125 3.440788 3.833118 2.156092 1.106225 2.154550 2.874806 2.629769 3.510845 2.776893 4.261627 3.892851 4.932194 6.039261 5.220757 7.167061 6.485727 7.361512 1.782359 0.000000 4.123642 3.357179 4.343822 2.726346 3.315860 2.190599 3.556653 4.287689 1.104761 2.733046 4.481257 5.758799 3.356995 5.232388 5.191176 6.284776 4.516717 6.746946 5.130728 6.239235 4.342371 3.836864 0.000000 2.932499 2.900976 5.492637 3.453182 3.945056 2.179396 2.826993 3.483603 1.102258 2.775268 4.238550 4.790423 4.306864 4.128205 4.497733 5.799417 4.018756 6.551171 5.034730 6.228020 3.827932 2.652824 1.798625 0.000000 2.613991 4.150293 5.049292 2.849955 4.289152 2.197252 2.901424 2.977042 1.100653 3.499138 3.076967 4.510851 4.035433 3.532994 3.419832 4.514514 2.937125 5.100233 3.766454 4.787286 3.874670 3.318316 1.798939 1.779840 0.000000 4.224673 4.538451 2.704568 1.017094 3.208636 2.221986 3.018001 3.377969 2.921432 3.338216 2.713365 4.620403 2.099128 5.224643 5.183738 5.742356 5.193928 6.256945 5.749760 6.259505 3.190828 4.027558 3.145213 3.950148 2.876738 0.000000 3.468972 5.577205 4.636672 2.923734 4.865870 3.311363 2.811161 2.189165 4.142440 4.616869 1.105695 2.847652 4.037923 4.126769 4.378548 4.630675 5.050572 5.472442 5.826531 6.017301 2.773305 3.848312 4.872336 4.852610 3.771947 2.428475 0.000000 2.719401 5.442021 4.956336 2.858249 4.984305 2.975460 2.951466 2.206541 3.083193 4.525491 1.103933 3.508065 4.214561 3.246006 3.049860 3.512622 3.400901 4.198069 4.098149 4.455900 3.517683 3.846284 3.776388 3.836367 2.344836 2.259674 1.803739 0.000000 2.880342 6.505755 6.227048 4.241332 6.248766 4.238857 3.552659 2.198429 4.557034 5.715488 1.103496 2.727523 5.533318 2.877986 2.968851 2.976006 3.966468 3.968814 4.752977 4.757525 3.891977 4.337876 5.410762 5.075395 3.843934 3.690281 1.781692 1.773807 0.000000 3.455785 5.583297 6.257364 4.536426 5.692309 4.204734 2.798305 2.196576 5.214468 5.090675 2.774250 1.105115 5.448018 4.122558 5.146165 5.566919 6.121431 6.800539 7.257282 7.557803 2.422394 3.262019 6.189944 5.441540 5.099467 4.560698 2.635338 3.828848 3.014898 0.000000 2.783876 6.386058 7.458511 5.410217 6.819217 4.867355 3.486799 2.211528 5.407596 5.994293 2.817644 1.104680 6.563044 2.833214 3.962146 4.298074 5.154526 5.650141 6.323368 6.536139 3.647495 3.745913 6.470939 5.482577 5.021292 5.291372 3.262665 3.788529 2.552440 1.779568 0.000000 2.732906 5.098377 7.086230 5.089043 5.945417 4.225761 2.681035 2.193232 4.931590 4.974172 3.502607 1.103983 6.054213 3.450149 4.822318 5.562948 5.716996 6.915201 7.035669 7.559302 2.767213 2.506380 6.002220 4.786574 4.905445 5.313646 3.834766 4.363677 3.765863 1.793636 1.790519 0.000000 6.488447 2.738229 2.712402 3.209864 1.020078 3.366635 4.352974 5.796311 4.325839 2.147723 6.139143 6.668485 2.155897 7.919381 8.367054 9.318103 8.171275 10.012797 8.946883 9.841648 4.128234 4.627012 4.104343 4.756382 5.248248 4.138811 5.799504 5.996164 7.237903 6.496355 7.713800 6.735235 0.000000 2.150248 6.826272 8.134988 5.843815 7.448968 5.156221 4.141643 2.699232 5.076270 6.475237 3.106427 2.719466 7.170948 1.107865 2.172177 2.642137 3.464941 4.054324 4.630909 4.869094 4.780517 4.291743 6.105062 5.038015 4.402936 5.616001 4.046644 3.584863 2.629835 3.670611 2.087383 3.160044 8.420000 0.000000 2.038203 6.441655 8.542220 6.158863 7.490651 5.161189 4.389545 3.360264 4.659463 6.326781 4.111848 3.760562 7.451395 1.106095 2.165308 3.252311 2.865061 4.463721 4.187463 4.841931 5.283088 4.203692 5.636676 4.294786 4.071905 6.105670 5.154924 4.252514 3.975240 4.845961 3.497198 3.802137 8.426222 1.786865 0.000000 3.937354 8.529234 8.784882 6.679662 8.673156 6.420811 5.764778 4.264617 6.170559 7.931493 3.725744 4.546114 8.046491 2.764530 2.178662 1.097914 3.437196 2.177657 3.918720 3.441266 6.357887 6.218090 6.998857 6.419908 5.209210 6.107202 4.574203 3.865333 2.800258 5.187621 3.800282 5.299359 9.688424 2.382291 3.492072 0.000000 2.859538 6.024684 7.518790 5.291067 6.694887 4.500816 4.639380 4.070962 3.305308 5.709907 4.274668 5.290258 6.523594 2.743312 2.175156 3.432179 1.096260 3.920517 2.180429 3.445567 5.710700 4.711789 3.873245 3.174976 2.491761 5.159124 5.302609 3.680461 4.476052 6.193615 5.363181 5.575139 7.625826 3.814593 2.814077 4.340124 0.000000 5.781109 9.995832 9.555645 7.699681 9.833405 7.711911 7.490064 6.163851 7.178279 9.265101 5.254664 6.791704 9.007463 4.736548 3.451055 2.179350 3.920127 1.095854 3.440561 2.179441 8.145284 8.062258 7.719338 7.589692 6.088128 6.941914 5.997036 4.927068 4.477065 7.342857 6.185444 7.612394 10.842961 4.734986 5.360497 2.504629 5.016346 0.000000 5.108212 7.961362 8.397751 6.524296 8.134748 6.199184 6.659984 6.030557 4.929489 7.446128 5.654832 7.312138 7.669582 4.726626 3.449749 3.916701 2.176135 3.439590 1.095898 2.180740 7.648315 6.964972 5.049957 5.138652 4.009044 6.116794 6.566722 4.778617 5.677310 8.085829 7.254126 7.808844 9.039983 5.598037 4.949332 5.014604 2.509952 4.347464 0.000000 6.228343 9.762213 9.378522 7.633230 9.601575 7.623064 7.856673 6.866585 6.683495 9.063858 6.057628 7.913358 8.841320 5.464736 3.941588 3.443075 3.443971 2.180694 2.182947 1.095744 8.686158 8.367162 6.917872 7.088692 5.617550 6.945696 6.862282 5.314107 5.681387 8.558045 7.579454 8.632032 10.560067 5.944756 5.914671 4.347000 4.351694 2.513006 2.514048 0.000000 0.5734442 0.1806817 0.1671482 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11464 LenP2D= 36794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.129497401287 -917.037783271745 0.091714129542 -917.445409214026 -0.407625942280 -917.498235824721 -0.052826610695 -917.573331327656 -0.075095502935 -917.599521143888 -0.026189816233 -917.600975671774 -0.001454527885 -917.601066352981 -0.000090681207 -917.601073558029 -0.000007205048 -917.601149139144 -0.000075581115 -917.601151774430 -0.000002635285 -917.601150383392 0.000001391038 -917.601153083694 -0.000002700302 -917.601153175520 -0.000000091826 -917.601153177489 -0.000000001970 -917.601153177626 -0.000000000137 -917.601153177651 -0.000000000025 -917.601153177687 -0.000000000035 -917.601153178 18 9.140511240093e+02 -5.362126328785e+03 1.919420757262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57561482e+00 -8.61530727e-01 5.54249624e-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 8 8 8 7 7 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 0.002176150 0.000820373 -0.015989687 0.013105656 -0.035649088 -0.066342150 0.028517053 0.041342061 0.048847300 0.015328041 -0.004226621 -0.018718006 -0.024062602 -0.005949609 0.004999312 0.013785392 0.007810656 0.008518474 0.005977961 -0.015955360 -0.003160452 0.009964286 -0.004324339 -0.001732827 -0.019437235 0.003714933 -0.008409309 -0.005485646 0.038988933 0.068613065 -0.000426266 0.003986377 0.009631396 0.001706494 -0.004558291 0.000734053 -0.029980866 -0.038400414 -0.042020145 -0.006015644 -0.002606244 -0.010920788 -0.002210522 -0.010433585 -0.001853290 -0.001447165 -0.003044209 0.000531618 0.006051065 0.002981551 -0.007884259 -0.008671015 -0.002045501 0.007180948 0.002672199 0.009209647 -0.002153251 -0.005455747 0.007731178 0.005440649 -0.000484696 0.002930634 -0.000249391 -0.001583368 0.002753565 0.005146662 0.006049247 0.005966484 0.000311933 0.001569674 -0.002076900 -0.001619976 0.014625175 -0.000001255 -0.003797615 0.000730175 0.003830307 0.005363212 0.005512709 -0.001414723 0.002971736 -0.001235663 0.002850617 -0.000409655 -0.003423824 -0.002575284 0.001083659 0.004905240 -0.000453817 0.004398231 -0.004151852 -0.001303200 0.004265018 0.001698566 -0.000454129 -0.005469239 0.003371694 0.000958047 -0.000719785 -0.006047555 -0.000661456 0.000251390 -0.004787288 -0.002653875 0.004797996 -0.000882675 -0.006181502 0.000623522 -0.007325570 0.001574984 0.002701193 -0.003472537 -0.000745859 0.003295060 0.001246620 0.004615500 -0.000821521 -0.002405663 0.003649409 0.002564918 0.068613065 0.014606200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.623628013397 -917.623782095800 -0.000154082404 -917.623781677817 0.000000417983 -917.623837961511 -0.000056283694 -917.623839615758 -0.000001654247 -917.623838660496 0.000000955262 -917.623840239538 -0.000001579042 -917.623840319755 -0.000000080217 -917.623840319983 -0.000000000228 -917.623840320089 -0.000000000106 -917.623840320145 -0.000000000056 -917.623840320 11 9.131261018386e+02 -5.295944434437e+03 1.886912023440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.765425 -18.760697 -18.748397 -14.052485 -14.035283 -10.042329 -10.022835 -9.976546 -9.975571 -9.954070 -9.922706 -9.916772 -9.916409 -9.915915 -9.915612 -9.912899 -9.911301 -9.900924 -9.897386 -9.895215 -0.988356 -0.962932 -0.929975 -0.899320 -0.832867 -0.786491 -0.748038 -0.713385 -0.698239 -0.683453 -0.642903 -0.633014 -0.623530 -0.609041 -0.595438 -0.556395 -0.550848 -0.536654 -0.506072 -0.476160 -0.469075 -0.462376 -0.446562 -0.436200 -0.427903 -0.418176 -0.413874 -0.404850 -0.393483 -0.383935 -0.382813 -0.378801 -0.375176 -0.369268 -0.366917 -0.358660 -0.357475 -0.352175 -0.338021 -0.336213 -0.329185 -0.324539 -0.316635 -0.313940 -0.308691 -0.307565 -0.261009 -0.250720 -0.240262 -0.236118 -0.231633 -0.228577 -0.217131 -0.212362 -0.058773 -0.052084 -0.047904 0.005300 0.039488 0.048896 0.063193 0.068755 0.076906 0.083570 0.089658 0.094892 0.101113 0.111081 0.116042 0.117843 0.121879 0.126665 0.129226 0.133313 0.135981 0.144395 0.145922 0.151219 0.160352 0.164674 0.166839 0.174392 0.175582 0.180248 0.183564 0.189776 0.200905 0.205301 0.208620 0.212014 0.227272 0.237874 0.242028 0.246653 0.248188 0.255929 0.266197 0.271046 0.278841 0.285917 0.287494 0.293363 0.305634 0.308507 0.317632 0.320861 0.324779 0.337276 0.340614 0.348457 0.352060 0.359096 0.364083 0.373006 0.375864 0.376644 0.383734 0.390114 0.398102 0.403306 0.407190 0.409275 0.417495 0.438246 0.439551 0.450628 0.458169 0.465744 0.477195 0.481563 0.492237 0.501075 0.506471 0.514635 0.520194 0.541792 0.552687 0.569948 0.582318 0.594293 0.601423 0.611131 0.626938 0.643534 0.644873 0.673362 0.675360 0.692721 0.705880 0.739033 0.754283 0.771506 0.776022 0.787323 0.805404 0.809500 0.843131 0.848474 0.865896 0.880809 0.886721 0.902951 0.906564 0.923546 0.933872 0.954952 0.959895 0.979987 0.985091 0.988709 1.000502 1.012568 1.032792 1.047885 1.064269 1.087744 1.102111 1.111389 1.127298 1.133100 1.156715 1.164219 1.167505 1.197576 1.212351 1.217391 1.241368 1.273428 1.294421 1.312484 1.337112 1.350728 1.357811 1.399362 1.477632 1.495352 1.506562 1.639478 1.721147 1.772507 22.295106 22.353611 22.428574 22.513693 22.532130 22.546049 22.591375 22.605945 22.628611 22.633343 22.651945 22.664213 22.668371 22.680455 22.770050 31.436079 31.507527 41.530926 41.553148 41.554995 29.117699 29.117108 29.117799 22.043533 22.044710 15.959369 15.955783 15.959229 15.962063 15.957956 15.955151 15.955717 15.955215 15.956014 15.956229 15.954777 15.955541 15.955210 15.955505 15.955398 2.231737 2.626773 2.423374 2.282511 2.057159 1.494908 1.560749 1.609990 1.622961 1.607707 1.338475 1.385661 1.568974 1.560253 1.826069 1.437473 1.623837 1.535196 1.502425 1.424701 1.100287 1.568939 1.256505 1.242341 1.206331 1.275153 1.369070 1.326029 1.329911 1.809117 1.206429 1.472075 1.481252 2.102716 1.248091 1.211077 1.467271 1.153234 1.376335 1.305230 1.101702 1.320419 1.374985 1.417108 1.372350 1.357126 2.073956 2.148219 2.281986 1.158421 1.322210 1.957890 2.377328 2.281019 2.155696 1.529451 1.389300 2.322572 1.495463 1.823576 1.307025 1.326279 1.298773 1.294213 1.623976 1.722341 1.203792 1.365465 1.330305 1.432115 1.278416 1.244624 1.296742 1.298857 1.214991 1.113090 1.475883 1.233368 1.297700 1.401020 1.405109 1.532805 1.365961 1.371788 1.620492 1.442962 1.743444 1.518875 1.496898 1.148419 1.485394 1.602396 1.377764 1.853891 1.258307 1.396496 1.485232 1.323818 1.457146 1.540514 1.392631 1.429798 1.668361 1.900629 1.778252 1.512817 1.736815 1.650091 2.034683 1.950415 1.798282 1.718521 2.125496 2.625736 1.659136 1.903050 1.900850 2.205653 2.213116 1.857428 1.757516 1.893592 1.880181 2.337517 2.298026 1.812946 2.106804 2.129215 2.040084 2.841079 2.472219 2.128956 2.557725 2.134361 2.014720 2.072123 2.034394 2.025711 1.956675 1.984443 2.121633 2.911675 2.344630 2.198602 2.162269 2.115122 2.278120 2.552381 2.394905 2.528534 2.493710 2.535403 2.627533 2.611223 2.760206 2.820305 2.806748 2.535522 2.896451 2.890544 2.718307 2.946898 2.932751 2.949262 2.957134 2.878110 2.929118 3.048965 2.935252 2.942910 3.015108 2.918877 2.924633 2.879579 2.871233 2.696278 2.875940 2.830483 2.836269 2.692313 2.646701 2.648883 2.712404 2.669157 2.725324 2.687628 2.816113 2.998274 2.779146 2.728889 2.787791 2.796201 3.391179 3.240546 3.417560 3.342123 3.450245 5.112820 5.193867 5.264256 57.408078 57.399067 57.407936 57.409956 57.410559 57.406568 57.412568 57.395795 57.398056 57.381876 57.393065 57.392655 57.394914 57.382528 57.381514 80.073280 80.076320 105.846493 105.841982 105.843955 9.131261018386D+02 PT8645.400S 2018-01-10T16:48:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85934 0.94227 0.93146 0.93525 1.31670 1.14876 0.17089 0.48313 0.37914 1.13253 0.85914 0.97738 0.85102 1.28792 1.04859 1.03771 0.43539 0.36247 0.22242 1.13253 0.85919 0.97632 0.84220 1.19287 1.05727 1.13049 0.36891 0.35856 0.32037 1.15911 0.83119 0.81608 0.74025 0.97468 1.15378 0.99797 0.15235 0.40609 0.18301 1.15918 0.83109 0.83195 0.71032 1.01016 1.12090 0.99003 0.20564 0.40198 0.13520 1.17442 0.81389 0.73316 0.55109 0.89481 0.88349 0.76543 0.00131 0.04553 -0.06746 1.17429 0.81405 0.72380 0.66996 0.88402 0.84402 0.93659 0.13658 0.05565 0.21583 1.17457 0.81390 0.74862 0.46181 0.77507 0.88449 0.81198 -0.01337 -0.00467 -0.03485 1.17422 0.81423 0.72461 0.72164 0.89173 0.89814 0.92662 0.14667 0.18875 0.22499 1.17455 0.81395 0.79032 0.24488 0.87016 0.74579 0.86090 0.12989 0.14183 0.08210 1.17422 0.81423 0.72249 0.72466 0.92697 0.91301 0.87978 0.22282 0.21131 0.16576 1.17424 0.81425 0.72513 0.70417 0.91990 0.86297 0.93005 0.22935 0.13091 0.24273 1.17449 0.81444 0.79256 0.12366 0.85787 0.79822 0.84144 0.16409 0.14488 0.13099 1.17438 0.81406 0.73907 0.68487 0.72824 0.91169 0.96006 0.06854 0.13885 0.23320 1.17442 0.81398 0.76036 0.37540 0.81044 0.89574 0.87401 0.09432 -0.14097 -0.10789 1.17440 0.81406 0.75201 0.55062 0.81472 0.91910 0.87583 0.19138 0.19863 0.13972 1.17439 0.81404 0.75360 0.54917 0.81307 0.90186 0.89600 0.19893 0.02590 0.21847 1.17442 0.81415 0.75639 0.51922 0.80979 0.90072 0.89171 0.20114 -0.02123 0.17616 1.17442 0.81414 0.75552 0.52565 0.80146 0.92481 0.87684 0.15140 0.15157 0.05721 1.17443 0.81417 0.75579 0.53673 0.81022 0.91602 0.87484 0.19904 0.08962 0.06772 0.51136 0.28455 0.50601 0.23420 0.51021 0.27204 0.50640 0.24481 0.51122 0.24126 0.48955 0.17258 0.50892 0.26724 0.51193 0.26515 0.51206 0.25518 0.50917 0.26971 0.51217 0.27894 0.50912 0.25124 0.48267 0.16908 0.51658 0.29717 0.51274 0.25498 0.51624 0.25473 0.51455 0.23565 0.51582 0.25551 0.51588 0.25265 0.51557 0.25330 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 O O O N N 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 -0.299366 -0.214578 -0.238703 -0.414511 -0.396445 0.204355 -0.454805 0.382459 -0.711598 0.145625 -0.755254 -0.733707 0.157360 -0.452961 0.450196 -0.430468 -0.345413 -0.222472 -0.233026 -0.238578 0.204086 0.259787 0.217757 0.248783 0.247526 0.337873 0.223838 0.222927 0.232760 0.221117 0.208896 0.239645 0.348256 0.186253 0.232278 0.229032 0.249800 0.228673 0.231472 0.231131 0.00000 -1.58773247e+00 -6.55708437e-01 7.01858583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0356 -1.6666 1.7839 4.7166 -128.7105 -113.3062 -129.6855 -6.7002 -6.9955 -8.9163 -4.8097 10.5945 -5.7848 -6.7002 -6.9955 -8.9163 -25.6464 18.6871 49.6795 -32.8378 -6.2960 -8.2008 -64.4109 7.2375 -4.0606 -30.1117 -6327.3581 -1576.0299 -1283.8488 -280.0465 104.0914 -196.6540 -51.3549 561.3828 -50.0416 -1281.7093 -1335.3575 -462.5527 -133.5143 99.3382 -59.5624 0 -917.6238403 9.692E-9 1.578E-5 -3.5759301,7.8767554,-4.3008253,-4.9814617,-5.2009623,-6.6290551 C01 [X(C15H20N2O3)] -1.5877325 -0.6557084 0.7018586 @ -0.000019219 0.000005909 -0.000024671 -0.000000628 0.000006343 -0.000027499 0.000023465 0.000002107 0.000015850 0.000024745 0.000036658 0.000029787 0.000021604 -0.000003071 -0.000009583 -0.000045437 0.000003032 -0.000015835 0.000014082 0.000002688 -0.000018792 0.000005901 0.000029521 0.000062539 0.000003358 -0.000010968 0.000001963 0.000008218 -0.000006039 0.000027315 -0.000000418 -0.000007536 -0.000012491 0.000010436 -0.000012003 0.000001167 -0.000062185 0.000007503 -0.000060410 -0.000004875 -0.000012172 0.000010154 0.000022022 0.000018014 0.000025533 -0.000002631 -0.000008255 -0.000024448 -0.000009382 0.000019650 0.000018364 0.000002949 0.000019753 0.000000547 0.000007015 -0.000018070 -0.000004593 -0.000003947 -0.000019462 0.000016748 -0.000001970 -0.000006349 -0.000010021 -0.000006773 -0.000003411 0.000003358 -0.000007167 -0.000000639 -0.000003187 0.000004823 -0.000001991 -0.000002396 0.000003668 0.000006275 -0.000003590 0.000007757 -0.000016038 -0.000011550 -0.000006333 -0.000001754 -0.000007659 -0.000004877 -0.000005753 0.000012477 0.000005746 0.000005103 -0.000004246 -0.000007655 -0.000007949 -0.000003920 0.000006437 0.000001165 0.000004761 -0.000001351 0.000004732 -0.000002007 -0.000008437 -0.000002610 -0.000014674 0.000012267 -0.000001804 0.000002094 0.000000503 -0.000006535 0.000001384 0.000006731 0.000004055 0.000009124 -0.000006391 -0.000007792 0.000000405 0.000007498 -0.000002037 0.000005091 -0.000002673 -0.000005755 0.000007644 0.000003122 -0.000004511 0.000005265 256.1720999999999 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000239211 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27703.inp" -scrdir="/scratch/" chk=000239211-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239211 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 16 16 16 14 14 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 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 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 2 2 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 (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| 0.000259 0.000060 0.068669 0.027347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.2824876771 240 560 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 256.1720999999999 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763209 0.000000 6.555913 4.717132 0.000000 4.183849 3.570834 2.384818 0.000000 5.532317 2.372582 2.394955 2.238134 0.000000 3.201863 2.517939 3.633786 1.485361 2.374642 0.000000 2.398983 3.058364 4.664325 2.545663 3.444356 1.559388 0.000000 1.499443 4.541223 5.608430 3.366383 4.837996 2.703620 1.555250 0.000000 3.044980 3.114780 4.589455 2.514323 3.418565 1.548798 2.611596 3.246902 0.000000 4.449899 1.253469 3.561296 2.346107 1.395722 1.563853 2.510257 3.986928 2.525358 0.000000 2.521840 5.481104 5.234665 3.165192 5.146861 3.165781 2.603719 1.546378 3.637803 4.636053 0.000000 2.491561 5.363322 6.594739 4.581558 5.803156 3.971909 2.502239 1.550174 4.705910 4.979206 2.539325 0.000000 5.455892 3.572079 1.254399 1.385324 1.434506 2.415006 3.521602 4.596690 3.466413 2.363650 4.467306 5.650714 0.000000 1.479429 6.222638 7.753723 5.392597 6.943347 4.583662 3.807537 2.557776 4.235603 5.905171 3.066814 3.109028 6.732034 0.000000 2.518134 6.951865 7.842157 5.564043 7.361248 5.016725 4.636833 3.424938 4.389890 6.468744 3.291722 4.277333 6.939941 1.523516 0.000000 3.673553 8.144512 8.446656 6.309849 8.298874 6.021928 5.596449 4.222766 5.542419 7.543985 3.675644 4.848918 7.686538 2.558666 1.416322 0.000000 3.067149 6.773008 7.729517 5.521010 7.197117 4.949318 4.976965 4.117753 3.933045 6.316606 3.999987 5.260304 6.827846 2.551671 1.419242 2.440830 0.000000 4.860744 9.039541 8.908653 6.937183 9.001945 6.826089 6.652437 5.387850 6.192260 8.360478 4.612380 6.155981 8.268691 3.860869 2.461119 1.414473 2.824284 0.000000 4.414752 7.818450 8.223696 6.220036 7.989157 5.893201 6.133554 5.300313 4.796482 7.263905 4.869234 6.480921 7.468791 3.852959 2.459253 2.820816 1.411792 2.445835 0.000000 5.162642 8.895295 8.802347 6.896041 8.860444 6.770136 6.886617 5.846701 5.872965 8.235918 5.136674 6.868659 8.167488 4.369032 2.845845 2.448939 2.450821 1.413414 1.415893 0.000000 3.341861 3.309677 4.388383 2.684781 3.325095 2.163134 1.107401 2.165848 3.531388 2.707550 2.971919 2.575861 3.373956 4.650443 5.515096 6.326520 5.972440 7.394857 7.087774 7.733727 0.000000 2.460124 2.688293 5.466125 3.440788 3.833118 2.156092 1.106225 2.154551 2.874806 2.629769 3.510845 2.776892 4.261627 3.892852 4.932194 6.039262 5.220758 7.167061 6.485727 7.361512 1.782358 0.000000 4.123642 3.357179 4.343821 2.726346 3.315859 2.190599 3.556652 4.287688 1.104761 2.733046 4.481257 5.758798 3.356995 5.232388 5.191176 6.284777 4.516717 6.746946 5.130728 6.239235 4.342370 3.836865 0.000000 2.932499 2.900976 5.492637 3.453182 3.945055 2.179396 2.826993 3.483603 1.102258 2.775268 4.238550 4.790423 4.306865 4.128206 4.497733 5.799417 4.018756 6.551172 5.034729 6.228020 3.827931 2.652824 1.798625 0.000000 2.613991 4.150293 5.049293 2.849956 4.289152 2.197252 2.901424 2.977042 1.100653 3.499138 3.076967 4.510851 4.035434 3.532995 3.419832 4.514514 2.937125 5.100234 3.766453 4.787286 3.874670 3.318317 1.798939 1.779840 0.000000 4.224674 4.538451 2.704568 1.017094 3.208636 2.221987 3.018002 3.377969 2.921432 3.338216 2.713366 4.620403 2.099128 5.224644 5.183738 5.742356 5.193928 6.256945 5.749760 6.259505 3.190828 4.027559 3.145213 3.950148 2.876739 0.000000 3.468972 5.577205 4.636673 2.923734 4.865870 3.311363 2.811161 2.189164 4.142440 4.616869 1.105694 2.847651 4.037923 4.126769 4.378547 4.630675 5.050572 5.472441 5.826531 6.017300 2.773305 3.848312 4.872335 4.852610 3.771947 2.428476 0.000000 2.719401 5.442021 4.956336 2.858249 4.984305 2.975459 2.951466 2.206540 3.083193 4.525491 1.103933 3.508065 4.214561 3.246006 3.049860 3.512623 3.400901 4.198069 4.098150 4.455900 3.517682 3.846285 3.776388 3.836367 2.344837 2.259675 1.803739 0.000000 2.880342 6.505756 6.227049 4.241332 6.248766 4.238857 3.552659 2.198430 4.557034 5.715488 1.103496 2.727524 5.533318 2.877986 2.968851 2.976006 3.966468 3.968813 4.752976 4.757525 3.891977 4.337877 5.410762 5.075396 3.843935 3.690281 1.781692 1.773807 0.000000 3.455786 5.583297 6.257364 4.536426 5.692309 4.204734 2.798304 2.196576 5.214468 5.090674 2.774250 1.105115 5.448018 4.122558 5.146165 5.566919 6.121431 6.800539 7.257282 7.557803 2.422394 3.262019 6.189944 5.441540 5.099468 4.560698 2.635338 3.828847 3.014899 0.000000 2.783876 6.386057 7.458511 5.410217 6.819216 4.867354 3.486798 2.211527 5.407596 5.994292 2.817643 1.104680 6.563043 2.833213 3.962145 4.298074 5.154525 5.650141 6.323367 6.536139 3.647494 3.745913 6.470938 5.482576 5.021292 5.291371 3.262664 3.788529 2.552440 1.779568 0.000000 2.732906 5.098377 7.086230 5.089042 5.945417 4.225761 2.681034 2.193232 4.931590 4.974171 3.502606 1.103982 6.054213 3.450149 4.822318 5.562948 5.716995 6.915200 7.035668 7.559302 2.767213 2.506380 6.002219 4.786574 4.905445 5.313646 3.834765 4.363676 3.765863 1.793635 1.790519 0.000000 6.488447 2.738228 2.712402 3.209864 1.020078 3.366635 4.352974 5.796310 4.325839 2.147723 6.139142 6.668485 2.155897 7.919382 8.367054 9.318103 8.171275 10.012797 8.946883 9.841648 4.128234 4.627012 4.104343 4.756382 5.248248 4.138811 5.799504 5.996164 7.237904 6.496355 7.713799 6.735234 0.000000 2.150248 6.826272 8.134988 5.843816 7.448968 5.156221 4.141642 2.699233 5.076270 6.475237 3.106427 2.719467 7.170948 1.107864 2.172177 2.642137 3.464940 4.054323 4.630908 4.869093 4.780517 4.291743 6.105062 5.038015 4.402936 5.616001 4.046644 3.584863 2.629835 3.670612 2.087384 3.160044 8.420000 0.000000 2.038203 6.441655 8.542220 6.158863 7.490651 5.161189 4.389544 3.360264 4.659463 6.326780 4.111847 3.760562 7.451395 1.106095 2.165309 3.252310 2.865061 4.463721 4.187462 4.841931 5.283087 4.203692 5.636676 4.294786 4.071905 6.105670 5.154923 4.252514 3.975239 4.845961 3.497198 3.802137 8.426221 1.786865 0.000000 3.937354 8.529234 8.784882 6.679662 8.673156 6.420810 5.764778 4.264617 6.170559 7.931493 3.725744 4.546115 8.046490 2.764530 2.178662 1.097914 3.437196 2.177657 3.918720 3.441266 6.357886 6.218091 6.998857 6.419908 5.209211 6.107202 4.574203 3.865333 2.800257 5.187621 3.800282 5.299358 9.688424 2.382291 3.492072 0.000000 2.859537 6.024685 7.518791 5.291067 6.694887 4.500816 4.639380 4.070962 3.305308 5.709908 4.274668 5.290258 6.523594 2.743312 2.175156 3.432179 1.096260 3.920516 2.180428 3.445567 5.710700 4.711790 3.873246 3.174976 2.491761 5.159125 5.302609 3.680461 4.476052 6.193616 5.363181 5.575139 7.625827 3.814593 2.814077 4.340124 0.000000 5.781109 9.995832 9.555646 7.699681 9.833404 7.711910 7.490063 6.163851 7.178279 9.265101 5.254665 6.791704 9.007463 4.736547 3.451055 2.179350 3.920127 1.095854 3.440561 2.179441 8.145284 8.062259 7.719338 7.589692 6.088128 6.941913 5.997035 4.927068 4.477065 7.342857 6.185444 7.612393 10.842961 4.734986 5.360497 2.504629 5.016346 0.000000 5.108212 7.961362 8.397752 6.524297 8.134747 6.199183 6.659984 6.030557 4.929489 7.446128 5.654832 7.312138 7.669582 4.726627 3.449750 3.916701 2.176136 3.439590 1.095899 2.180740 7.648314 6.964973 5.049957 5.138652 4.009044 6.116794 6.566722 4.778617 5.677309 8.085829 7.254126 7.808844 9.039983 5.598037 4.949332 5.014604 2.509953 4.347464 0.000000 6.228343 9.762213 9.378523 7.633231 9.601575 7.623064 7.856673 6.866585 6.683496 9.063858 6.057629 7.913359 8.841320 5.464736 3.941588 3.443076 3.443972 2.180694 2.182947 1.095744 8.686157 8.367163 6.917873 7.088693 5.617550 6.945696 6.862282 5.314108 5.681387 8.558045 7.579454 8.632032 10.560068 5.944756 5.914672 4.347000 4.351694 2.513006 2.514048 0.000000 C15H20N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:11,12,9,20,18,19,16,17,14,7,15,10,13,8,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1,19.1/rA:40OO1O1NNCCCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s7;s6;s2s5s6;s8;s8;s3s4s5;s1;s14;s15;s15;s16;s17;s18s19;s7;s7;s9;s9;s9;s4;s11;s11;s11;s12;s12;s12;s5;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5734442 0.1806817 0.1671482 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= 12880 NPrTT= 65460 LenC2= 11464 LenP2D= 36794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.153280456305 -916.958381129192 0.194899327113 -917.446410352089 -0.488029222898 -917.562659477344 -0.116249125254 -917.593820017713 -0.031160540369 -917.622947408069 -0.029127390356 -917.623817058431 -0.000869650362 -917.623892183340 -0.000075124909 -917.623912613368 -0.000020430027 -917.623777840770 0.000134772597 -917.623778148293 -0.000000307523 -917.623777316085 0.000000832208 -917.623781056390 -0.000003740305 -917.623781201532 -0.000000145142 -917.623781207898 -0.000000006366 -917.623781208182 -0.000000000284 -917.623781208298 -0.000000000116 -917.623781208336 -0.000000000037 -917.623781208 18 9.131263972212e+02 -5.295944826208e+03 1.886912160101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.56D+02 6.83D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.74D+01 1.80D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.56D-01 5.66D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.51D-04 1.30D-03. 75 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.37D-08 1.36D-05. 6 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.78D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.762 8.905 173.766 11.576 3.915 160.653 303.696 14.419 317.701 34.223 25.367 324.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5083.200S 2018-01-10T17:10:08.000+01:00 -18.76542 -18.76069 -18.74841 -14.05248 -14.03530 -10.04234 -10.02282 -9.97654 -9.97557 -9.95407 -9.92269 -9.91677 -9.91640 -9.91590 -9.91560 -9.91289 -9.91129 -9.90092 -9.89739 -9.89521 -0.98836 -0.96293 -0.92997 -0.89932 -0.83287 -0.78648 -0.74804 -0.71339 -0.69824 -0.68345 -0.64290 -0.63301 -0.62353 -0.60904 -0.59544 -0.55639 -0.55085 -0.53665 -0.50607 -0.47616 -0.46907 -0.46238 -0.44656 -0.43620 -0.42790 -0.41817 -0.41387 -0.40485 -0.39348 -0.38393 -0.38281 -0.37880 -0.37518 -0.36927 -0.36692 -0.35866 -0.35748 -0.35218 -0.33802 -0.33621 -0.32918 -0.32454 -0.31663 -0.31394 -0.30869 -0.30756 -0.26101 -0.25072 -0.24026 -0.23611 -0.23163 -0.22859 -0.21713 -0.21236 -0.05877 -0.05209 -0.04789 0.00529 0.03950 0.04890 0.06319 0.06876 0.07691 0.08357 0.08967 0.09491 0.10111 0.11109 0.11604 0.11785 0.12188 0.12667 0.12922 0.13331 0.13599 0.14440 0.14592 0.15122 0.16035 0.16468 0.16684 0.17439 0.17559 0.18025 0.18357 0.18978 0.20090 0.20530 0.20862 0.21201 0.22728 0.23787 0.24203 0.24666 0.24819 0.25594 0.26621 0.27103 0.27885 0.28591 0.28750 0.29340 0.30566 0.30851 0.31764 0.32088 0.32479 0.33730 0.34064 0.34845 0.35206 0.35909 0.36407 0.37301 0.37589 0.37667 0.38374 0.39013 0.39810 0.40332 0.40720 0.40928 0.41752 0.43825 0.43956 0.45064 0.45819 0.46576 0.47721 0.48159 0.49225 0.50112 0.50647 0.51463 0.52018 0.54179 0.55270 0.56995 0.58233 0.59429 0.60145 0.61113 0.62696 0.64354 0.64489 0.67339 0.67538 0.69274 0.70588 0.73905 0.75430 0.77150 0.77601 0.78732 0.80542 0.80951 0.84313 0.84846 0.86591 0.88080 0.88672 0.90295 0.90656 0.92355 0.93387 0.95495 0.95989 0.98000 0.98510 0.98872 1.00051 1.01258 1.03280 1.04788 1.06427 1.08775 1.10212 1.11140 1.12730 1.13312 1.15673 1.16422 1.16751 1.19758 1.21236 1.21739 1.24137 1.27343 1.29442 1.31249 1.33713 1.35072 1.35783 1.39939 1.47766 1.49536 1.50656 1.63949 1.72118 1.77251 22.29511 22.35360 22.42858 22.51370 22.53214 22.54606 22.59138 22.60595 22.62861 22.63335 22.65195 22.66422 22.66838 22.68046 22.77006 31.43608 31.50751 41.53092 41.55315 41.55500 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 O O O N N 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 -0.299422 -0.214575 -0.238722 -0.414857 -0.396366 0.205200 -0.455229 0.382708 -0.711775 0.145492 -0.755224 -0.733802 0.157388 -0.453010 0.450294 -0.430413 -0.345465 -0.222510 -0.232974 -0.238605 0.204137 0.259789 0.217755 0.248790 0.247506 0.337904 0.223809 0.222865 0.232768 0.221129 0.208911 0.239672 0.348243 0.186247 0.232299 0.228978 0.249791 0.228678 0.231454 0.231142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.299422 -0.214575 -0.238722 -0.076954 -0.048123 0.205200 0.008697 0.382708 0.002277 0.145492 -0.075783 -0.064090 0.157388 -0.034464 0.450294 -0.201434 -0.095674 0.006168 -0.001519 -0.007463 0.00000 -1.72515184e+00 4.56633700e-01 -5.08635688e-01 2.00762201e+02 8.90480669e+00 1.73765664e+02 1.15764499e+01 3.91519320e+00 1.60652575e+02 -16.2701 -9.9421 -0.0003 0.0005 0.0006 3.0296 10.4793 27.5935 39.9715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6624 27.5383 39.2656 57.7844 59.9023 103.3799 118.6537 153.7315 157.6349 183.2554 202.1521 224.8308 230.7519 239.5298 265.6176 269.4318 294.6182 316.7494 327.0295 363.6825 376.4681 396.6755 402.9096 420.7809 462.1472 475.5428 485.3258 522.0679 586.8273 601.0124 603.4263 616.0640 637.8107 644.4075 678.8617 702.0857 707.5937 735.1494 753.3369 758.7604 797.3974 810.2969 856.9048 871.3208 907.9102 913.0488 915.8581 948.8089 956.8567 962.9369 978.9592 983.1062 987.8436 991.3554 991.6906 1000.5924 1027.0422 1073.4639 1085.9717 1102.5912 1167.1480 1170.3314 1171.6334 1182.8509 1187.0196 1203.2052 1225.3380 1236.0821 1255.4613 1295.1669 1306.8740 1312.5584 1319.5270 1345.1406 1347.0687 1365.2864 1370.2686 1379.4142 1395.2228 1396.2845 1435.3807 1438.6539 1456.0443 1461.5166 1465.6330 1466.6336 1471.4901 1480.3862 1483.6155 1490.2876 1592.2642 1612.6288 1677.4613 1714.0166 2931.9409 2980.4788 2985.6716 2996.4809 3000.3235 3041.1909 3060.3393 3077.0305 3081.5758 3086.8469 3094.6960 3107.6056 3110.1149 3124.7629 3126.9838 3147.3560 3156.6062 3182.4813 3588.2319 3619.0246 4.4086 6.1645 4.5764 4.7814 4.2287 3.8304 4.6308 3.6233 8.6020 3.1272 2.0636 1.4934 1.6451 1.8182 3.0691 2.2196 1.2409 2.1817 2.4573 2.7219 5.5415 2.1419 2.8250 3.9254 3.4698 2.4534 1.3533 3.3061 4.3121 4.1936 8.7828 6.4052 3.5996 1.2997 3.7812 4.8926 2.1109 4.3389 2.4409 3.2688 3.3494 3.1117 1.2465 2.0783 1.5498 1.8863 1.5192 2.0866 3.8252 2.4867 1.3930 1.9162 1.8232 3.8659 1.6002 1.5274 2.1722 1.8392 1.5462 2.2965 2.8765 2.3387 1.2428 2.3041 1.1856 2.3522 2.9301 1.8466 2.2362 1.8666 1.8034 2.2322 1.2904 1.3333 1.6481 1.4666 1.4683 2.9424 1.2531 1.3084 1.0875 2.0975 1.0975 1.0610 1.0594 1.0585 1.0630 1.5215 1.3005 1.0835 5.9903 6.0817 7.9415 9.3442 1.0541 1.0555 1.0404 1.0582 1.0377 1.1036 1.1001 1.0990 1.0991 1.0990 1.0997 1.0955 1.0917 1.0857 1.0943 1.0959 1.0979 1.0917 1.0801 1.0799 0.0002 0.0028 0.0042 0.0094 0.0089 0.0241 0.0384 0.0505 0.1259 0.0619 0.0497 0.0445 0.0516 0.0615 0.1276 0.0949 0.0635 0.1290 0.1548 0.2121 0.4627 0.1986 0.2702 0.4095 0.4366 0.3269 0.1878 0.5309 0.8749 0.8925 1.8842 1.4323 0.8628 0.3180 1.0267 1.4209 0.6227 1.3816 0.8162 1.1088 1.2548 1.2037 0.5393 0.9296 0.7527 0.9265 0.7508 1.1067 2.0635 1.3586 0.7865 1.0912 1.0482 2.2385 0.9272 0.9010 1.3500 1.2487 1.0744 1.6449 2.3087 1.8873 1.0052 1.8994 0.9842 2.0063 2.5920 1.6623 2.0767 1.8449 1.8148 2.2658 1.3238 1.4214 1.7621 1.6107 1.6244 3.2987 1.4372 1.5029 1.3201 2.5578 1.3709 1.3352 1.3408 1.3414 1.3561 1.9646 1.6865 1.4178 8.9481 9.3185 13.1662 16.1742 5.3389 5.5244 5.4642 5.5981 5.5035 6.0141 6.0707 6.1305 6.1496 6.1701 6.2052 6.2332 6.2217 6.2460 6.3045 6.3959 6.4456 6.5144 8.1940 8.3330 0.1444 0.1314 0.1379 0.3236 0.6188 0.5982 2.3188 3.2152 4.5963 0.8226 0.6580 0.2052 0.1527 0.2382 6.4347 1.9706 0.7116 2.3756 0.5536 1.1760 14.2085 3.8798 0.5982 7.9976 7.6628 15.2087 64.9149 3.0343 11.0279 7.6545 7.0821 0.1527 27.0851 143.3020 1.6112 10.1082 44.0740 50.4709 33.8529 44.7721 4.9889 3.5989 0.2679 6.0795 3.2562 7.7459 2.9838 16.6722 75.7750 43.8575 2.3577 6.8337 15.6441 5.8753 6.8613 15.3407 2.1187 11.6149 8.6891 11.8322 71.8971 6.3136 10.8108 4.5981 1.3929 19.1182 123.9196 46.1085 30.0131 26.8996 84.6291 107.2966 2.1079 3.5024 40.5009 17.9405 17.7167 14.1066 20.0536 1.3060 7.9824 6.9774 2.8457 4.0195 3.5736 10.5581 6.5264 12.3576 9.7701 39.8425 1.8099 2.6960 535.8179 362.3018 15.2166 29.2373 36.1364 10.5482 18.9065 13.2742 4.2715 12.5124 68.5289 35.8938 18.0046 12.6376 13.0156 0.4635 22.3429 44.3716 10.5570 22.0764 76.0349 36.7509 8 8 8 7 7 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 0.02 -0.06 0.05 0.09 0.14 -0.08 0.01 -0.04 0.03 0.02 -0.05 0.07 0.05 0.07 -0.04 0.05 0.01 0.03 0.00 -0.02 -0.02 -0.02 -0.08 0.01 0.11 0.04 0.11 0.07 0.08 -0.03 -0.03 -0.13 0.06 -0.08 -0.10 -0.04 0.02 -0.01 0.02 0.02 -0.04 0.11 -0.02 0.00 0.03 -0.07 0.12 0.05 -0.01 -0.08 -0.08 -0.10 0.15 -0.03 -0.05 -0.05 -0.16 -0.09 0.07 -0.13 -0.04 -0.04 -0.07 0.02 0.03 -0.06 0.14 0.07 0.15 0.12 0.09 0.08 0.09 -0.01 0.16 0.00 -0.10 0.11 -0.05 -0.15 0.04 0.00 -0.12 0.11 -0.05 -0.17 0.07 -0.09 -0.11 -0.05 -0.09 -0.14 -0.04 -0.09 -0.06 -0.07 0.06 0.11 -0.08 0.00 0.03 0.18 0.06 -0.11 0.15 -0.07 0.18 0.13 0.02 -0.17 -0.10 -0.14 0.25 0.00 -0.04 -0.11 -0.24 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