Gaussian 09 GINC-KIMIK2062 CBGUSER 000149827 EM64L-G09RevD.01 28-Jul-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 306.2075999999998 0 1 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1512.inp" -scrdir="/scratch/" chk=000149827.chk nprocshared=4 mem=3GB #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 000149827 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 19 19 20 21 23 24 24 24 10 18 15 22 16 23 22 6 8 9 7 25 26 10 27 28 13 29 30 14 31 32 33 34 16 17 19 15 17 20 35 36 37 38 39 40 21 21 41 20 22 23 24 42 43 44 45 46 47 1.4142 1.3798 1.413 1.391 1.3629 1.3585 1.2265 1.4578 1.464 1.4641 1.5253 1.0944 1.0981 1.5226 1.0991 1.0936 1.5165 1.0946 1.0972 1.5165 1.093 1.0971 1.0966 1.098 1.3918 1.4089 1.4202 1.3934 1.4038 1.4549 1.0945 1.0953 1.0963 1.0943 1.0957 1.0963 1.3977 1.3926 1.0868 1.3385 1.4795 1.3755 1.4749 1.0852 1.0831 1.0805 1.0949 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 15 16 6 6 8 5 5 5 7 7 25 6 6 6 10 10 27 5 5 5 13 13 29 5 5 5 14 14 31 1 1 1 7 7 33 16 16 17 15 15 17 8 8 8 35 35 36 9 9 9 38 38 39 2 2 12 3 3 11 11 11 12 1 1 20 11 11 23 12 12 18 15 15 16 2 2 4 3 3 19 19 19 19 45 45 46 1 2 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 22 23 8 9 9 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 17 19 19 17 20 20 35 36 37 36 37 37 38 39 40 39 40 40 12 21 21 11 21 21 12 41 41 20 22 22 23 24 24 18 42 42 16 43 43 4 18 18 19 44 44 45 46 47 46 47 47 110.7845 122.1434 106.8981 110.6234 110.6277 110.2805 110.3157 112.2427 111.1673 107.1516 108.9142 106.878 111.5301 106.6444 113.8302 107.867 111.5324 104.9187 110.1451 110.9271 112.1566 105.7378 109.8483 107.8028 110.1418 111.8696 112.1913 104.5032 110.0869 107.7504 108.862 111.106 109.7896 111.2188 108.087 107.7203 118.7417 105.7457 135.5126 119.7902 118.7646 121.4452 112.6648 112.1205 109.3674 109.1724 106.1532 107.0393 112.6472 111.9596 109.493 109.0773 106.2376 107.1227 120.1504 116.7828 123.0668 110.2142 125.5573 124.2286 118.8393 120.1944 120.9664 122.2497 116.4548 121.2955 106.3917 127.1822 126.4261 120.8466 118.4499 120.7034 115.3334 122.5616 122.105 121.5459 116.7995 121.6546 110.7503 115.4326 133.8171 111.5495 110.567 110.5726 107.8647 107.8651 108.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 10 10 22 22 15 15 23 23 16 16 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 17 17 20 20 15 15 20 20 15 15 17 17 2 2 12 12 3 3 11 11 1 1 22 22 1 1 20 20 11 11 24 24 11 11 11 23 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 10 10 10 18 18 15 15 22 22 16 16 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 7 33 34 20 22 12 21 4 18 11 21 19 44 7 25 26 7 25 26 13 29 30 13 29 30 14 31 32 14 31 32 10 27 28 10 27 28 10 27 28 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 21 3 21 12 41 12 41 23 24 23 24 2 21 2 21 11 41 11 41 18 42 18 42 16 43 16 43 15 43 15 43 12 42 12 42 2 4 2 4 3 44 3 44 45 46 47 45 46 47 179.1665 -58.0247 61.0285 -90.0039 90.0182 -0.0645 179.9528 179.9752 0.0517 -0.0269 179.9587 0.0323 -179.9792 -179.9942 -60.578 59.0738 57.4999 176.9162 -63.432 57.297 174.0147 -65.3779 -179.9948 -63.277 57.3303 -177.3007 -61.5377 59.6954 59.9935 175.7566 -63.0103 60.8839 178.4123 -66.3868 -61.5745 55.9539 171.1548 -176.8481 -59.3198 55.8812 59.3736 -63.3675 178.58 -57.4145 179.8444 61.7918 -172.1214 65.1375 -52.9151 -76.4983 47.1376 165.7033 163.5911 -72.773 45.7927 47.5234 171.1593 -70.275 -75.6276 47.7452 166.3968 164.0613 -72.5659 46.0856 48.6003 171.9731 -69.3753 179.9965 0.0107 0.0117 -179.9741 0.006 179.9952 179.9851 -0.0257 0.0079 179.967 -179.9731 -0.0139 -179.9655 0.016 0.0345 -179.9839 -0.0187 179.9922 179.9813 -0.0079 0.0049 -179.9222 -179.9951 0.0779 179.9821 -0.0171 -0.0001 -179.9993 -179.9972 0.002 -0.0135 179.9857 -179.9932 -0.0678 -0.0164 179.909 179.9668 0.0434 -0.0113 -179.9347 -0.0251 179.9894 -179.9846 0.0298 179.9516 -60.0182 59.9171 -0.0971 119.9331 -120.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14328 LenP2D= 44191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00296 0.00446 0.00505 0.00580 0.00651 0.00733 0.01095 0.01153 0.01430 0.01645 0.01758 0.01792 0.01929 0.01979 0.02004 0.02026 0.02067 0.02104 0.02124 0.02154 0.02171 0.02206 0.02243 0.02305 0.02373 0.02490 0.03737 0.04291 0.04564 0.04885 0.04969 0.05241 0.05500 0.05552 0.05598 0.05611 0.05677 0.05737 0.05751 0.05964 0.06564 0.07334 0.07413 0.08334 0.09367 0.09561 0.09679 0.11313 0.12338 0.12907 0.13004 0.13037 0.13639 0.15140 0.15853 0.15948 0.15972 0.15999 0.16000 0.16001 0.16002 0.16023 0.16051 0.16070 0.16116 0.16327 0.18428 0.19704 0.20847 0.22416 0.22529 0.23168 0.23603 0.23712 0.23955 0.24103 0.24504 0.24918 0.24957 0.24996 0.25168 0.25300 0.25490 0.28403 0.29982 0.30915 0.30998 0.31331 0.31894 0.33356 0.33876 0.33913 0.33951 0.33996 0.34060 0.34099 0.34151 0.34218 0.34252 0.34261 0.34293 0.34297 0.34338 0.34402 0.34430 0.34463 0.34644 0.34713 0.35187 0.35302 0.35439 0.35465 0.35653 0.35935 0.37008 0.37628 0.38239 0.39213 0.39687 0.40581 0.41148 0.41602 0.42497 0.44148 0.44913 0.45389 0.45707 0.46588 0.48551 0.49307 0.52123 0.53255 0.56697 0.91737 RFO step: Lambda=-8.39453849D-08. 1 2 3 0.00252319 0.00000290 0.00000000 0.00000121 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.84202 2.62548 2.65234 2.72631 2.65612 2.69388 2.35881 2.80668 2.81101 2.80993 2.92407 2.08569 2.11207 2.88555 2.09297 2.09392 2.91235 2.08845 2.11773 2.91242 2.09133 2.11813 2.08103 2.09254 2.70585 2.66128 2.76478 2.71637 2.68809 2.72865 2.08838 2.08593 2.09063 2.08792 2.08627 2.09065 2.66083 2.64192 2.06973 2.61441 2.79798 2.60515 2.84260 2.06945 2.06253 2.05386 2.08430 2.09071 2.09076 2.10399 2.15212 1.83720 1.98508 1.96160 1.97765 1.95467 1.90253 1.94843 1.88477 1.90804 1.86199 1.95543 1.91783 1.91724 1.91654 1.88136 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0.00013 0.00002 -0.00016 -0.00027 0.00026 -0.00033 0.00053 -0.00006 0.00001 -0.00003 0.00004 0.00000 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 2.84224 2.62555 2.65231 2.72646 2.65610 2.69382 2.35877 2.80656 2.81092 2.80999 2.92407 2.08568 2.11204 2.88558 2.09294 2.09393 2.91231 2.08849 2.11775 2.91247 2.09131 2.11807 2.08107 2.09248 2.70589 2.66123 2.76481 2.71644 2.68809 2.72863 2.08838 2.08591 2.09061 2.08793 2.08624 2.09063 2.66084 2.64189 2.06973 2.61436 2.79795 2.60513 2.84261 2.06946 2.06253 2.05385 2.08429 2.09070 2.09075 2.10353 2.15201 1.83721 1.98516 1.96195 1.97742 1.95461 1.90238 1.94857 1.88481 1.90799 1.86207 1.95539 1.91777 1.91715 1.91671 1.88133 1.87337 1.97142 1.87657 1.94434 1.89164 1.91800 1.85705 1.97855 1.87800 1.94265 1.89158 1.91463 1.85308 1.84540 1.91032 1.88398 1.93715 1.95691 1.92718 2.07706 1.85983 2.34630 2.08087 2.05278 2.14946 1.95534 1.92405 1.92425 1.87878 1.87929 1.90046 1.95557 1.92246 1.92675 1.88184 1.87663 1.89883 2.09817 2.03519 2.14982 1.91851 2.19561 2.16906 2.07727 2.11833 2.08758 2.05542 2.11304 2.11140 1.84881 2.20759 2.22679 2.13631 2.08902 2.05784 2.01228 2.11526 2.15564 2.03933 2.01334 2.23051 1.96042 2.00188 2.32089 1.94737 1.93967 1.93999 1.88076 1.88063 1.87222 3.09139 -1.10409 0.99413 -2.55770 0.67060 0.03627 -3.10253 3.06822 -0.07393 -0.00024 3.14080 -0.00002 -3.14140 -2.53103 -0.44659 1.60602 1.47540 -2.72335 -0.67074 1.27170 -2.92533 -0.89698 -2.74244 -0.65629 1.37207 -2.70417 -0.61280 1.41070 1.29832 -2.89349 -0.87000 1.13252 -3.01499 -0.95787 -0.96221 1.17347 -3.05260 -2.98172 -0.84605 1.21107 1.20542 -0.86452 -3.02892 -0.93086 -3.00081 1.11798 -2.96653 1.24671 -0.91769 -1.10425 0.98756 3.08635 3.10149 -1.08989 1.00890 1.07878 -3.11260 -1.01381 -1.09668 0.99808 3.09543 3.10290 -1.08553 1.01181 1.08680 -3.10163 -1.00429 -3.14091 0.00123 0.00040 -3.14065 0.00089 3.14147 -3.14032 0.00026 -0.00039 3.14110 3.14085 -0.00084 -3.13803 0.00059 0.01586 -3.12870 -0.00173 3.14086 3.12684 -0.01376 -0.02575 3.12324 3.12867 -0.00553 3.14009 -0.00132 0.00137 -3.14004 3.13992 -0.00186 -0.00230 3.13911 -3.07019 0.06414 -0.01522 3.11911 3.11482 -0.02740 0.06271 -3.07951 0.00026 3.14159 -3.14123 0.00010 3.14055 -1.04301 1.04086 -0.00116 2.09846 -2.10085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.009774 0.002523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 19 19 20 21 23 24 24 24 10 18 15 22 16 23 22 6 8 9 7 25 26 10 27 28 13 29 30 14 31 32 33 34 16 17 19 15 17 20 35 36 37 38 39 40 21 21 41 20 22 23 24 42 43 44 45 46 47 1.5039 1.3893 1.4036 1.4427 1.4056 1.4255 1.2482 1.4852 1.4875 1.487 1.5473 1.1037 1.1177 1.527 1.1076 1.1081 1.5411 1.1052 1.1207 1.5412 1.1067 1.1209 1.1012 1.1073 1.4319 1.4083 1.4631 1.4374 1.4225 1.4439 1.1051 1.1038 1.1063 1.1049 1.104 1.1063 1.408 1.398 1.0953 1.3835 1.4806 1.3786 1.5042 1.0951 1.0914 1.0869 1.103 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 15 16 6 6 8 5 5 5 7 7 25 6 6 6 10 10 27 5 5 5 13 13 29 5 5 5 14 14 31 1 1 1 7 7 33 16 16 17 15 15 17 8 8 8 35 35 36 9 9 9 38 38 39 2 2 12 3 3 11 11 11 12 1 1 20 11 11 23 12 12 18 15 15 16 2 2 4 3 3 19 19 19 19 45 45 46 1 2 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 22 23 8 9 9 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 17 19 19 17 20 20 35 36 37 36 37 37 38 39 40 39 40 40 12 21 21 11 21 21 12 41 41 20 22 22 23 24 24 18 42 42 16 43 43 4 18 18 19 44 44 45 46 47 46 47 47 120.55 123.3073 105.2639 113.737 112.3912 113.3112 111.9945 109.007 111.6369 107.9893 109.3226 106.6841 112.038 109.8836 109.8496 109.8096 107.7941 107.3333 112.9474 107.5217 111.4065 108.3801 109.8964 106.4017 113.3732 107.5924 111.3135 108.3688 109.701 106.172 105.7273 109.4596 107.9486 111.0039 112.1139 110.4101 119.0078 106.5617 134.4304 119.2266 117.6156 123.1538 112.0282 110.2373 110.261 107.6482 107.6735 108.8854 112.0569 110.1507 110.3897 107.8239 107.5164 108.7916 120.2135 116.6085 123.1778 109.9227 125.7986 124.2787 119.0161 121.3714 119.6124 117.7528 121.0865 120.9714 105.9295 126.4834 127.5871 122.4033 119.6895 117.9059 115.2927 121.1976 123.5097 116.8451 115.3557 127.7992 112.3221 114.6946 132.9832 111.5767 111.1343 111.1526 107.7596 107.7523 107.2704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 10 10 22 22 15 15 23 23 16 16 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 17 17 20 20 15 15 20 20 15 15 17 17 2 2 12 12 3 3 11 11 1 1 22 22 1 1 20 20 11 11 24 24 11 11 11 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 18 18 15 15 22 22 16 16 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 7 33 34 20 22 12 21 4 18 11 21 19 44 7 25 26 7 25 26 13 29 30 13 29 30 14 31 32 14 31 32 10 27 28 10 27 28 10 27 28 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 21 3 21 12 41 12 41 23 24 23 24 2 21 2 21 11 41 11 41 18 42 18 42 16 43 16 43 15 43 15 43 12 42 12 42 2 4 2 4 3 44 3 44 45 46 47 45 46 177.2111 -63.1568 57.0578 -146.6702 38.2821 2.0627 -177.7785 175.7997 -4.2023 -0.0147 179.9584 -0.0001 -179.9899 -145.0002 -25.5661 92.0345 84.555 -156.011 -38.4103 72.942 -167.5366 -51.3166 -157.0717 -37.5503 78.6696 -155.011 -35.1973 80.7374 74.3276 -165.8587 -49.924 64.9054 -172.7379 -54.8727 -55.1248 67.232 -174.9029 -170.8289 -48.4722 69.3929 69.0642 -49.5462 -173.5489 -53.3347 -171.9451 64.0522 -169.9622 71.4274 -52.5753 -63.2369 56.6127 176.8654 177.7378 -62.4126 57.8401 61.8447 -178.3057 -58.053 -62.8586 57.1732 177.336 177.7713 -62.1968 57.9659 62.2645 -177.7037 -57.5409 -179.9608 0.0656 0.0233 -179.9502 0.0529 179.9961 -179.9258 0.0174 -0.0225 179.9734 179.9581 -0.046 -179.802 0.0283 0.9019 -179.2678 -0.0965 179.9593 179.1585 -0.7857 -1.465 178.9522 179.2688 -0.3141 179.9173 -0.0753 0.0813 -179.9113 179.9011 -0.1065 -0.1295 179.8628 -175.9161 3.6738 -0.8624 178.7275 178.4511 -1.5511 3.5629 -176.4393 0.0143 180.0015 -179.9816 0.0056 179.9473 -59.7526 59.6441 -0.0576 120.2425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 306.2075999999998 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679787 0.000000 7.724008 4.837518 0.000000 2.744543 2.285708 7.122037 0.000000 3.471248 5.839661 10.490651 3.767786 0.000000 2.884289 6.029708 10.480391 4.170371 1.457794 0.000000 2.389738 5.761170 9.813886 4.356085 2.448603 1.525285 0.000000 4.520193 6.556183 11.352221 4.303863 1.464036 2.402507 3.756143 0.000000 4.420899 6.691476 11.164782 4.793401 1.464097 2.402620 2.843092 2.402690 0.000000 1.414249 4.357356 8.327318 3.306474 2.949568 2.519828 1.522633 4.293935 3.472309 0.000000 6.116037 4.188720 2.259500 6.272331 9.215968 8.963147 8.133586 10.218013 9.886226 6.718809 0.000000 3.713992 2.432283 4.108530 4.079614 6.828951 6.557129 5.815472 7.829904 7.577933 4.399550 2.421510 0.000000 4.324039 6.160389 10.942800 3.932620 2.443870 2.835222 4.240349 1.516513 3.747353 4.581397 9.855946 7.492588 0.000000 5.393051 6.908758 11.380988 5.026187 2.443867 3.744133 4.217916 2.859408 1.516508 4.494777 10.361033 8.146766 4.246714 0.000000 4.191232 1.413047 3.656829 3.574738 6.870862 6.864766 6.343214 7.724614 7.654354 4.875647 2.775783 1.393365 7.341327 7.988786 0.000000 6.363524 3.642710 1.362864 5.901608 9.189179 9.133462 8.464816 10.078687 9.888357 6.986784 1.391802 2.755302 9.683118 10.181725 2.357638 0.000000 4.873882 3.714522 3.574052 5.483314 8.101171 7.725459 6.841991 9.157136 8.782366 5.484639 1.408876 1.403834 8.828296 9.397785 2.419887 2.409951 0.000000 1.379772 2.445346 6.358946 2.366007 4.469110 4.162850 3.632977 5.459616 5.361662 2.299730 4.851587 2.430096 5.171251 6.081549 2.812624 5.001953 3.710130 0.000000 7.468988 5.565310 2.249828 7.686314 10.606221 10.318613 9.427018 11.629787 11.238374 8.037846 1.420193 3.815142 11.266433 11.713701 4.158693 2.242063 2.618539 6.239929 0.000000 2.380444 2.803706 5.563375 3.567994 5.686318 5.240451 4.450236 6.749805 6.463397 3.125479 3.769152 1.454865 6.464842 7.223768 2.451343 4.209324 2.493660 1.338546 5.096545 0.000000 5.586655 2.393782 2.450289 4.679384 8.139247 8.222035 7.714561 8.935769 8.883503 6.229902 2.461050 2.453613 8.528417 9.082161 1.397700 1.392563 2.853822 4.209185 3.591364 3.760758 0.000000 2.431381 1.391013 6.087273 1.226517 4.521359 4.645763 4.464346 5.280288 5.461211 3.155832 5.077370 2.853097 4.918521 5.840663 2.454208 4.810901 4.256814 1.479523 6.495909 2.457265 3.691620 0.000000 8.286972 5.827072 1.358504 8.075007 11.259010 11.113397 10.317486 12.205908 11.901283 8.868581 2.238660 4.573504 11.813577 12.230056 4.507812 2.186152 3.638318 6.974675 1.375528 5.978354 3.537020 6.956731 0.000000 8.120094 6.755010 3.674910 8.742616 11.375632 10.940241 9.930558 12.470292 11.964244 8.641421 2.593126 4.698758 12.134820 12.563168 5.345162 3.681827 3.321993 7.022883 1.474947 5.757273 4.981869 7.522882 2.544980 0.000000 2.521936 5.650777 10.097225 3.824156 2.128561 1.094422 2.123396 2.690952 3.373067 2.735399 8.590977 6.182527 2.488633 4.565803 6.480521 8.750941 7.362513 3.784426 9.950958 4.877679 7.837875 4.267858 10.735899 10.589761 0.000000 3.858014 7.116982 11.530926 5.235323 2.118232 1.098051 2.148957 2.664686 2.699680 3.460777 9.950773 7.558244 3.201100 4.107271 7.929126 10.178045 8.676020 5.187533 11.285156 6.197422 9.295814 5.730204 12.125889 11.837585 1.761046 0.000000 2.597327 6.220416 10.011048 5.006519 3.370563 2.120090 1.099067 4.517959 3.840589 2.133830 8.174333 5.922699 4.788734 5.271073 6.639735 8.655679 6.814811 3.883093 9.410410 4.484391 8.028865 4.956544 10.400898 9.779230 2.376400 2.427789 0.000000 3.345614 6.482286 10.398986 5.131176 2.809104 2.206861 1.093572 4.158325 2.610698 2.176371 8.716472 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6.461251 2.452709 4.861090 4.300770 3.740375 5.247819 6.178467 2.513210 4.916707 2.477902 4.365709 6.863329 2.853747 5.061654 3.787532 0.000000 7.522469 5.631586 2.329270 7.791405 11.054634 10.361422 9.865120 11.087954 12.453402 8.781212 1.463056 3.871432 9.841695 13.144491 4.233703 2.320583 2.647370 6.345684 0.000000 2.373697 2.813919 5.629622 3.669184 6.031161 5.276145 4.726070 6.340400 7.371897 3.695287 3.786513 1.443937 5.395408 8.166841 2.464834 4.233819 2.520906 1.383488 5.152006 0.000000 5.647792 2.392259 2.495785 4.682309 8.735988 8.452279 7.962226 8.752148 10.077799 6.581985 2.501943 2.502809 7.434774 10.434667 1.408050 1.398041 2.903207 4.260102 3.673058 3.784191 0.000000 2.499365 1.442699 6.192718 1.248226 5.097723 4.958565 4.476660 5.352089 6.369049 3.036994 5.152382 2.919699 4.305932 6.732357 2.505041 4.874214 4.341592 1.480627 6.614230 2.492907 3.749790 0.000000 8.352174 5.890411 1.425539 8.159264 11.779889 11.221016 10.727857 11.757438 13.179065 9.530970 2.268953 4.630679 10.433600 13.742740 4.575835 2.250056 3.664493 7.075320 1.378585 6.029139 3.612307 7.073496 0.000000 8.148790 6.830129 3.788858 8.864599 11.727328 10.883177 10.397263 11.789842 13.115740 9.471197 2.649605 4.750406 10.622782 13.940205 5.430744 3.783514 3.349531 7.125976 1.504241 5.809218 5.082574 7.641783 2.587092 0.000000 2.592640 5.889387 9.963356 4.554025 2.119390 1.103701 2.160399 2.519928 3.378475 2.731943 8.255766 5.943969 2.725094 4.636241 6.466680 8.582282 6.987267 3.792921 9.575881 4.625078 7.829581 4.566934 10.456438 10.067699 0.000000 3.905795 7.421930 11.595612 5.863876 2.163150 1.117659 2.188134 3.043779 2.607908 3.501989 9.824524 7.492070 3.971061 4.126003 8.052702 10.199208 8.506456 5.254246 11.130269 6.099941 9.441648 6.028257 12.061361 11.540136 1.782026 0.000000 2.591498 6.252659 10.201343 5.062851 3.461029 2.187855 1.107553 4.615478 4.129032 2.169004 8.353001 6.047213 4.945064 5.341374 6.728661 8.801426 7.010571 3.915990 9.640903 4.621125 8.130072 4.933665 10.607112 10.027129 2.543678 2.449977 0.000000 3.374057 6.559728 10.988534 4.853869 2.735070 2.187792 1.108054 4.180951 2.950106 2.143252 9.385276 6.983638 4.797466 3.888969 7.348908 9.599306 8.136018 4.600309 10.757545 5.647945 8.716395 5.154027 11.581956 11.320433 3.081468 2.585457 1.784856 0.000000 5.298356 7.201634 11.717561 5.248018 2.103329 3.406549 4.580239 1.105160 2.548569 4.827685 10.538282 8.268416 2.161163 2.711285 8.221601 10.442654 9.513245 6.087855 11.926603 7.249924 9.384342 5.982890 12.517020 12.700852 3.597513 3.883076 5.510885 4.793713 0.000000 4.888079 7.376629 11.575761 5.734279 2.164588 2.717702 4.211034 1.120652 2.927212 4.760384 10.131468 7.907443 2.192379 3.852707 8.153237 10.267116 8.999750 5.836331 11.450009 6.779892 9.389368 6.135056 12.194371 12.040139 2.600439 2.907346 4.870682 4.688704 1.782322 0.000000 4.997383 7.969811 12.616650 5.940452 2.104875 2.515907 2.835661 3.403311 1.106682 3.870956 11.113735 8.679018 4.619524 2.162171 8.914622 11.235883 9.889883 6.217069 12.514616 7.370738 10.254808 6.534861 13.290177 13.122950 3.590934 2.495266 3.608162 2.248410 3.620892 3.790282 0.000000 5.779992 8.651990 13.233952 6.636651 2.163085 2.926900 3.973442 2.699100 1.120866 4.966347 11.749000 9.356108 4.211132 2.190045 9.585055 11.870034 10.540351 6.966515 13.131613 8.080715 10.898600 7.250982 13.901977 13.725712 3.721168 2.687071 4.703613 3.769387 2.694267 2.721941 1.781030 0.000000 2.139633 4.257421 8.983324 2.321353 2.679424 2.731676 2.179400 3.540730 3.701220 1.101234 7.689496 5.271262 3.334584 4.151866 5.272172 7.629775 6.615321 2.833483 9.137656 4.179475 6.572184 2.836297 9.766163 9.955595 2.951901 3.798067 3.088756 2.566723 4.130976 4.421425 3.737845 4.685466 0.000000 2.124709 4.460353 8.766746 3.199562 4.031244 3.522278 2.197917 5.121088 4.827574 1.107326 7.307486 4.967252 4.981665 5.423104 5.201150 7.410420 6.175566 2.771270 8.696019 3.822851 6.513014 3.212833 9.418786 9.397531 3.783592 4.362659 2.565396 2.461613 5.805200 5.840773 4.460275 5.787861 1.813673 0.000000 3.108285 4.961070 9.010558 3.739639 2.844526 2.919235 3.817640 2.207717 4.290201 3.567396 7.639618 5.466885 1.105123 5.050015 5.645672 7.713917 6.588636 3.626561 8.974974 4.504323 6.849315 3.861042 9.657527 9.672372 2.160017 3.747535 4.420425 4.664433 3.099284 2.569588 4.906688 4.678394 3.234057 4.623176 0.000000 3.738224 4.756136 9.252726 2.991482 2.766280 3.544590 4.199734 2.184140 3.996450 3.654632 8.224932 6.026386 1.103828 4.200380 5.801518 8.005099 7.322347 4.056583 9.628889 5.224130 6.903575 3.666441 10.119552 10.531974 3.285206 4.514405 5.097795 4.738557 2.515159 3.110446 4.730757 4.616225 2.826568 4.575339 1.783085 0.000000 4.795876 5.931852 9.918912 4.587590 3.473293 4.140399 5.234173 2.186307 4.627293 5.018390 8.840414 6.826971 1.106315 5.007955 6.747962 8.727136 7.951023 5.158969 10.145450 6.067571 7.775873 5.005372 10.676766 10.937970 3.628641 4.836264 5.982995 5.882270 2.486699 2.519160 5.525748 4.846385 4.396936 6.049770 1.785380 1.798028 0.000000 6.308700 8.156034 12.938270 5.932049 2.849303 4.288168 5.038236 2.937930 2.207924 5.355435 11.850932 9.497636 4.016874 1.104878 9.335708 11.659972 10.831639 7.149322 13.290086 8.450998 10.492434 6.895630 13.830953 14.131839 4.927990 4.658801 6.065363 4.766084 2.140035 3.621557 3.100558 2.569771 4.584128 6.078784 4.913573 3.913147 4.488216 0.000000 5.563540 7.413184 12.284911 5.133175 2.776799 3.976593 4.158083 3.576163 2.183202 4.326485 11.191283 8.800747 4.425301 1.104004 8.624138 10.990597 10.165824 6.390404 12.649315 7.739918 9.803857 6.119791 13.189329 13.510608 4.787878 4.506033 5.215710 3.646303 3.228151 4.454325 2.513143 3.108127 3.588176 4.803331 5.103349 4.039547 5.201422 1.785026 0.000000 6.858205 9.092780 13.934124 6.836392 3.478390 4.609998 5.063072 4.148091 2.187991 5.662623 12.726141 10.308627 5.394242 1.106324 10.250516 12.615728 11.629082 7.856435 14.171169 9.151538 11.472026 7.755200 14.783153 14.946466 5.523540 4.730725 5.988056 4.442150 3.639163 4.681747 2.490069 2.514956 5.101775 6.192569 6.107971 5.303338 6.035179 1.783399 1.797126 0.000000 5.015796 4.640289 4.511390 6.235075 8.628837 7.721022 7.218377 8.815615 9.985224 6.371007 2.188332 2.182360 7.792108 10.878392 3.460392 3.453788 1.095253 4.143515 3.004665 2.765321 3.998371 4.991368 4.249683 3.192158 6.947748 8.374666 6.849160 8.162197 9.772951 9.077414 9.954511 10.594352 6.938730 6.380455 6.802502 7.747946 8.271730 11.139716 10.494234 11.857870 0.000000 2.557373 3.908929 6.258239 4.568715 6.185936 5.202636 4.659336 6.556624 7.486945 3.935198 4.171092 2.202410 5.766921 8.451380 3.462209 4.910207 2.774645 2.128723 5.380631 1.095106 4.691584 3.474140 6.436774 5.758750 4.518872 5.865526 4.313092 5.628260 7.550295 6.846793 7.405157 8.104626 4.623943 4.088153 4.780714 5.773283 6.457952 8.799510 8.118971 9.392490 2.567955 0.000000 6.253828 2.621813 2.832121 4.762128 9.059051 8.940742 8.471637 9.030063 10.356522 7.028393 3.501590 3.490461 7.686953 10.557849 2.183110 2.197861 3.994587 4.881959 4.512423 4.647913 1.091447 4.064023 4.166490 5.981217 8.376043 9.978801 8.754419 9.153590 9.552622 9.745220 10.583246 11.212857 6.867242 6.944659 7.239842 7.042040 7.974471 10.556282 9.873259 11.587889 5.089693 5.628342 0.000000 9.438356 6.887392 2.123205 9.170892 12.848808 12.302960 11.813790 12.798804 14.250950 10.609644 3.347348 5.716939 11.452110 14.794434 5.609169 3.248471 4.731580 8.156738 2.263805 7.115538 4.549287 8.113257 1.086854 3.062948 11.530122 13.142196 11.688813 12.663178 13.542857 13.231516 14.370932 14.973224 10.830765 10.482339 10.689913 11.131490 11.655344 14.864007 14.231359 15.837940 5.248701 7.506046 4.954149 0.000000 9.242417 7.757056 4.137511 9.856315 12.810658 11.980218 11.498018 12.844416 14.205595 10.557159 3.546266 5.788163 11.647840 15.013707 6.353653 4.467863 4.409897 8.196338 2.167845 6.894435 5.837534 8.648256 2.751554 1.102966 11.155906 12.636789 11.126552 12.416520 13.743087 13.090655 14.221410 14.814992 11.024118 10.466233 10.709261 11.547532 11.923299 15.188130 14.573731 16.025780 4.295065 6.861668 6.637503 2.813505 0.000000 7.959244 6.967444 4.392296 8.881391 11.413201 10.535888 10.182296 11.393501 12.821252 9.360064 2.985893 4.777296 10.239251 13.716267 5.601825 4.217846 3.390099 7.032340 2.164913 5.695761 5.418495 7.657632 3.305086 1.106354 9.656697 11.136452 9.790013 11.160755 12.329993 11.551893 12.869575 13.355296 9.854215 9.404218 9.253074 10.256360 10.498005 13.874456 13.368723 14.729427 3.037097 5.533750 6.365004 3.819003 1.784651 0.000000 7.971516 6.967485 4.393057 8.905936 11.646531 10.716205 10.111135 11.842014 12.982919 9.238426 2.985531 4.775568 10.771640 13.849386 5.601119 4.218156 3.388661 7.029479 2.165166 5.688050 5.418956 7.667806 3.305930 1.106384 9.964528 11.330864 9.656339 10.992164 12.784909 12.096860 12.897744 13.608867 9.819801 9.074657 9.797848 10.678721 11.186762 14.126024 13.403917 14.817595 3.034821 5.519419 6.366293 3.820184 1.784592 1.781826 0.000000 0.6977759 0.0809365 0.0775229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 268 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14116 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.51032474611 -1091.00744434205 0.502880404054 -1091.64153192000 -0.634087577942 -1091.93220047931 -0.290668559315 -1091.94204939671 -0.009848917393 -1091.98850757456 -0.046458177858 -1091.99069153386 -0.002183959298 -1091.99081216613 -0.000120632269 -1091.99087402732 -0.000061861185 -1091.99087959169 -0.000005564373 -1091.99080519899 0.000074392694 -1091.99081260266 -0.000007403670 -1091.99081036203 0.000002240639 -1091.99081303987 -0.000002677841 -1091.99081314136 -0.000000101490 -1091.99081314387 -0.000000002511 -1091.99081314409 -0.000000000224 -1091.99081314418 -0.000000000090 -1091.99081314420 -0.000000000019 -1091.99081314 19 1.088507564972e+03 -6.568553161737e+03 2.377500882389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 1.44021144e+00 1.91218427e+00 4.95891089e-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 45 46 47 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008615565 -0.003191006 -0.030358650 0.018053582 -0.013437657 0.003614940 -0.000654774 -0.050153802 0.006680115 -0.020086555 -0.027184604 0.000867415 -0.002281627 0.000331664 0.003240476 0.008378105 0.008387271 0.005193992 0.006057572 0.007554447 -0.015030428 0.014181322 -0.014257800 -0.007171117 0.008378327 -0.014232535 0.011293802 -0.023264454 0.018005145 0.033782771 -0.019531057 0.020362189 -0.005063053 -0.006652405 0.032406839 -0.006051764 -0.004261767 -0.007629427 -0.014801723 -0.010098753 -0.005013626 0.013443280 -0.005901718 -0.030052532 0.003378323 -0.027492391 -0.022164974 -0.000276243 0.011197160 0.003042344 0.000944447 -0.007110773 -0.016465554 -0.004329658 0.024582272 0.007468233 0.001958766 0.030751473 0.010225158 0.001445356 0.000489057 -0.004050814 0.000709596 -0.007010305 0.025536100 -0.004255835 0.021716136 0.023953424 -0.000582090 0.004723595 0.007256966 -0.000472297 0.002063094 -0.005535104 -0.001624741 -0.013305648 0.008743245 -0.004044873 0.003119222 0.005653801 -0.003744167 -0.001183792 -0.000998458 0.006791181 -0.000761347 -0.001347050 0.007975003 -0.014299003 0.006921351 -0.000976485 0.006111343 0.007162086 -0.002513591 -0.012661226 0.009229102 -0.001820695 -0.003237996 -0.007657424 0.001993957 0.007749732 0.005632741 0.004835957 0.001436526 0.004399854 -0.004662741 0.005425406 0.000825419 0.003733171 -0.003887144 -0.005510195 -0.003411997 -0.003636056 -0.005166230 -0.001795776 0.004797656 -0.002229442 -0.003040796 -0.001927105 0.001448474 0.007263513 -0.002093872 0.005591934 -0.001116074 -0.000921232 0.006989242 -0.001272246 -0.002410021 -0.005742404 0.000451357 0.004593071 0.001705609 0.000303141 0.005078387 0.000835025 0.000496878 -0.000818514 0.005488415 -0.005775183 -0.002009068 0.006864561 0.003794786 0.050153802 0.011684792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.02977798682 -1092.02979360818 -0.000015621358 -1092.02979323011 0.000000378073 -1092.02979370061 -0.000000470501 -1092.02979373096 -0.000000030349 -1092.02979373795 -0.000000006990 -1092.02979373908 -0.000000001136 -1092.02979373917 -0.000000000085 -1092.02979373918 -0.000000000014 -1092.02979374 9 1.086760761395e+03 -6.479442219636e+03 2.334111728934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833272 -18.825973 -18.793102 -18.762402 -13.975833 -10.037596 -9.988611 -9.985308 -9.977465 -9.964265 -9.941317 -9.939794 -9.931842 -9.931557 -9.930367 -9.929735 -9.927210 -9.911999 -9.911742 -9.909674 -9.907363 -9.894077 -9.875700 -9.867141 -1.021670 -1.019677 -0.968460 -0.947603 -0.824754 -0.804487 -0.758819 -0.752415 -0.712095 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0.246826 0.257866 0.260680 0.271475 0.274625 0.286596 0.292286 0.295862 0.301334 0.305596 0.309707 0.314233 0.317797 0.324321 0.326646 0.329707 0.331352 0.337044 0.342068 0.347340 0.351499 0.357143 0.360644 0.365614 0.371006 0.379060 0.384436 0.385784 0.387334 0.391438 0.395710 0.399837 0.412816 0.421012 0.423156 0.429247 0.438022 0.446518 0.449391 0.458162 0.462545 0.472668 0.478889 0.488960 0.489879 0.496469 0.505251 0.512868 0.517419 0.532193 0.538804 0.545533 0.555756 0.565393 0.589768 0.612096 0.617990 0.635918 0.649832 0.676197 0.696414 0.707196 0.734821 0.747681 0.755656 0.769230 0.774223 0.793529 0.804991 0.815786 0.834665 0.835566 0.847122 0.872955 0.878510 0.887696 0.894848 0.904492 0.908596 0.919213 0.925060 0.933003 0.944737 0.955590 0.965790 0.987765 0.994856 1.001787 1.016360 1.025529 1.037813 1.048509 1.050966 1.059994 1.066349 1.074451 1.080787 1.086237 1.094979 1.101173 1.115231 1.128744 1.142323 1.149477 1.156283 1.178935 1.194861 1.211077 1.217979 1.227431 1.265224 1.284388 1.289198 1.295338 1.338141 1.357567 1.386347 1.394017 1.406040 1.409584 1.532291 1.667324 1.771465 1.780498 1.816389 22.245313 22.428113 22.475199 22.495888 22.516167 22.524831 22.532432 22.568933 22.569501 22.605170 22.610066 22.630617 22.651003 22.661770 22.673909 22.705490 22.722039 22.741014 22.779696 31.550040 41.493182 41.537200 41.565202 41.575608 29.115903 29.114809 29.116367 29.116442 22.049731 15.956313 15.955124 15.955757 15.953528 15.955389 15.953509 15.958702 15.952784 15.954795 15.951766 15.954133 15.953269 15.959305 15.956350 15.958534 15.959287 15.956618 15.957123 15.956922 2.479729 2.496570 2.545580 2.751840 1.709627 1.647097 1.708929 1.649130 1.570763 1.793830 1.718782 1.395110 1.551539 1.536878 1.798272 1.624011 1.666317 1.643249 1.382036 1.429292 1.581079 1.703368 1.482953 1.445346 1.500503 1.581716 1.238760 1.442953 1.162860 1.176985 1.296658 1.248814 1.483106 1.500034 1.508357 1.091768 1.366004 1.800607 1.217356 1.227245 1.525118 1.585360 1.566514 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2.387172 2.414033 2.303932 1.863996 2.224533 1.771149 1.953977 1.917027 2.470949 2.018665 1.822485 2.154753 2.278127 2.414775 2.494175 2.426567 2.877267 2.769122 2.563122 2.487570 2.376276 2.658235 2.136255 2.327069 2.347059 2.509289 2.453551 2.466482 2.510347 2.511452 2.487361 2.469224 2.821766 2.744501 2.745817 2.806895 2.906036 2.840149 2.954154 2.805352 2.872874 2.858992 2.876719 2.925055 2.846822 2.913642 2.892999 2.949221 2.809007 2.856194 2.888003 2.529378 2.765038 2.777621 2.751261 2.770427 2.698600 2.673997 2.755102 2.749537 2.746679 2.720054 2.876821 2.678277 2.698830 2.797805 2.847192 2.763125 2.958154 2.661758 2.907768 2.844386 2.854525 2.865647 2.744627 2.906127 2.933130 2.891461 2.838057 3.995701 5.236100 5.312598 5.458318 5.411853 57.408871 57.407839 57.405939 57.404360 57.395390 57.405659 57.408311 57.408405 57.410900 57.398987 57.399568 57.398974 57.381865 57.381730 57.380320 57.398863 57.399527 57.392741 57.382560 80.072667 105.846107 105.842600 105.841494 105.838628 1.086760761395D+03 PT9699.100S 2017-07-28T05:00:52.000+02:00 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 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.244453 -0.222598 -0.188679 -0.173385 -0.046104 -0.340655 -0.522012 -0.306829 -0.319716 -0.281993 0.126124 0.443388 -0.762075 -0.748590 0.202723 0.229957 -0.603233 0.179503 0.279206 -0.425104 -0.500880 0.068608 -0.338030 -0.803600 0.255692 0.181335 0.218950 0.222882 0.227386 0.171594 0.210288 0.182895 0.245449 0.194177 0.215492 0.274467 0.210115 0.223863 0.243090 0.209538 0.259655 0.271105 0.291637 0.277789 0.236172 0.237914 0.236944 0.00000 -10.03760 -9.98861 -9.98531 -9.97747 -9.96427 -9.94132 -9.93979 -9.93184 -9.93156 -9.93037 -9.92974 -9.92721 -9.91200 -9.91174 -9.90967 -9.90736 -9.89408 -9.87570 -9.86714 -1.02167 -1.01968 -0.96846 -0.94760 -0.82475 -0.80449 -0.75882 -0.75241 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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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13232 0.85938 0.94073 0.91512 1.01907 1.24548 1.16497 0.21034 0.42269 0.38126 1.13238 0.85927 0.95153 0.89945 0.98936 1.22136 1.21447 0.14627 0.39401 0.43653 1.13240 0.85925 0.95757 0.89733 1.00854 1.18583 1.22119 0.19621 0.34856 0.42708 1.13254 0.85911 0.97659 0.87029 1.13437 1.20249 1.03529 0.29548 0.35209 0.35742 1.15939 0.83093 0.82735 0.75875 0.98333 0.98337 1.04341 0.15941 0.14809 0.21950 1.17434 0.81423 0.73145 0.63690 0.90213 0.82441 0.90124 0.15008 0.07973 0.14632 1.17429 0.81414 0.72774 0.62359 0.88262 0.89470 0.88755 0.10511 0.16227 0.13079 1.17436 0.81425 0.73423 0.61160 0.90511 0.88567 0.82901 0.12270 0.13701 0.10225 1.17436 0.81426 0.73434 0.61302 0.81454 0.90129 0.90343 0.08013 0.13421 0.14699 1.17446 0.81409 0.75039 0.63755 0.78295 0.98697 0.79935 0.08133 0.15595 0.09475 1.17428 0.81385 0.74763 0.48483 0.91984 0.89105 0.82527 -0.04061 -0.13126 0.17469 1.17428 0.81394 0.75154 0.40202 0.92130 0.88590 0.82690 -0.09635 -0.25764 0.14758 1.17425 0.81434 0.72584 0.68843 0.87313 0.90865 0.92524 0.13275 0.21343 0.22328 1.17426 0.81434 0.72707 0.67670 0.91547 0.88232 0.90634 0.21087 0.15391 0.21421 1.17440 0.81385 0.76731 0.36882 0.81055 0.90274 0.82669 -0.03278 0.00530 0.17228 1.17438 0.81385 0.76846 0.35159 0.79632 0.90021 0.85652 -0.02533 -0.02318 0.15578 1.17432 0.81395 0.74292 0.61090 0.90224 0.92393 0.79893 0.17642 0.20102 0.24045 1.17438 0.81403 0.76701 0.32752 0.83407 0.86199 0.85671 -0.06803 0.01996 0.18792 1.17432 0.81400 0.74951 0.36829 0.88340 0.90028 0.82359 -0.11081 -0.06693 0.17816 1.17433 0.81394 0.74878 0.57873 0.90169 0.93071 0.79482 0.05167 0.20977 0.23525 1.17425 0.81411 0.74235 0.57383 0.89170 0.94072 0.82690 0.12567 0.17950 0.22387 1.17457 0.81386 0.79691 0.26354 0.78479 0.88399 0.79011 0.06537 0.16946 0.16509 1.17446 0.81402 0.76701 0.53698 0.90822 0.80854 0.82478 0.16738 0.09804 0.22113 1.17417 0.81434 0.72194 0.72177 0.93087 0.88438 0.92190 0.23708 0.18194 0.20834 0.51511 0.26066 0.51400 0.29049 0.51059 0.28174 0.51113 0.29433 0.51830 0.28128 0.51292 0.30574 0.51842 0.28086 0.51232 0.30290 0.50518 0.21552 0.51607 0.27869 0.51229 0.27460 0.50735 0.24831 0.50980 0.28881 0.51238 0.27746 0.50878 0.26372 0.50965 0.28589 0.51357 0.23303 0.51013 0.22108 0.50545 0.20721 0.51157 0.21420 0.50960 0.25569 0.50715 0.25575 0.50718 0.25607 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 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291363 -0.244615 -0.233962 -0.215671 -0.113539 -0.360825 -0.402785 -0.316185 -0.316580 -0.277798 0.140431 0.430543 -0.679345 -0.675493 0.190837 0.231390 -0.585089 0.224442 0.286183 -0.439697 -0.492905 0.092305 -0.320549 -0.796740 0.224237 0.195514 0.207672 0.194538 0.200424 0.181340 0.200714 0.184781 0.279300 0.205241 0.213105 0.244338 0.201391 0.210153 0.227501 0.204451 0.253398 0.268791 0.287337 0.274227 0.234712 0.237100 0.236746 0.00000 7.35019751e-01 1.79124181e+00 -6.19542690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8682 4.5529 -1.5747 5.1671 -113.4817 -142.8687 -142.8482 3.5167 -6.3101 3.1254 19.5845 -9.8025 -9.7820 3.5167 -6.3101 3.1254 152.7971 -5.1969 -72.7980 32.5431 51.2156 -64.8740 12.4865 2.7260 -36.4035 -27.2297 -14341.5765 -1416.4326 -938.6279 293.0521 222.1113 127.4910 59.5943 590.0654 72.1396 -2895.5247 -2836.8055 -402.2126 18.8520 200.4324 27.4835 0 -1092.0297937 6.805E-9 2.23E-5 14.5605934,-7.2879173,-7.2726761,2.6145889,-4.6914026,2.3236689 C01 [X(C19H23N1O4)] 0.7350198 1.7912418 -0.6195427 @ 0.000030087 -0.000056564 -0.000016269 -0.000007925 0.000012624 0.000024075 0.000052545 -0.000038202 0.000005240 -0.000000416 0.000014867 0.000008766 0.000022231 0.000011810 -0.000010834 0.000005160 0.000018287 -0.000023568 0.000003971 0.000021982 -0.000004390 0.000019428 -0.000010583 -0.000000488 -0.000061195 0.000003993 0.000012007 0.000024890 0.000000165 0.000081808 -0.000042029 0.000004477 0.000000556 -0.000041390 0.000045398 -0.000004880 -0.000022667 -0.000006119 0.000011619 -0.000005113 -0.000000546 0.000015685 -0.000023110 -0.000027369 0.000010942 -0.000066648 0.000030736 0.000015010 0.000049635 -0.000038678 -0.000002550 0.000000369 0.000092342 0.000017415 0.000031501 -0.000009774 0.000001452 0.000016831 -0.000031084 0.000017770 0.000043164 0.000010067 -0.000010725 0.000022950 -0.000048581 -0.000057198 -0.000020719 0.000017177 -0.000005931 0.000003961 0.000001289 0.000001921 -0.000009166 -0.000018769 -0.000001179 0.000017103 -0.000013600 0.000014505 -0.000023766 -0.000002414 -0.000014130 -0.000004508 -0.000013449 0.000000051 -0.000013214 -0.000006016 0.000005990 0.000001767 0.000000495 0.000005425 0.000002877 0.000008016 -0.000010748 0.000020180 -0.000013438 0.000003706 -0.000026630 0.000002194 -0.000022290 0.000003194 0.000000547 -0.000038853 0.000009773 0.000002646 0.000008555 0.000010359 0.000018022 -0.000008005 -0.000016843 0.000011785 0.000004789 0.000019404 0.000000170 -0.000012639 -0.000008258 -0.000000759 -0.000009210 0.000011111 0.000005577 -0.000004681 -0.000007127 0.000000970 0.000000862 -0.000010141 -0.000000185 -0.000006930 -0.000011926 0.000002921 0.000003062 0.000000513 0.000008242 -0.000002279 -0.000005324 -0.000002440 0.000001087 0.000003671 -0.000003403 0.000002593 0.000001442 -0.000004826 -0.000007113 306.2075999999998 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000149827 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15350.inp" -scrdir="/scratch/" chk=000149827-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 000149827 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000167 0.000056 0.073386 0.025221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.629464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.5398859953 286 668 286 88 88 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 47 47 47 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 0 0 0 306.2075999999998 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761032 0.000000 7.813844 4.881594 0.000000 2.970149 2.294749 7.173807 0.000000 3.774620 6.495265 11.081587 4.544097 0.000000 2.999222 6.365471 10.674964 4.749919 1.485230 0.000000 2.416279 5.882239 10.185081 4.361026 2.514280 1.547349 0.000000 4.376295 6.618080 11.040685 4.801870 1.487524 2.489439 3.769310 0.000000 5.040096 7.778546 12.459605 5.694455 1.486950 2.469708 3.239953 2.484822 0.000000 1.503935 4.434511 8.880959 2.949776 3.067635 2.549319 1.526968 4.070789 4.063247 0.000000 6.138210 4.211039 2.323240 6.336241 9.650979 9.008703 8.504181 9.714835 11.042060 7.370143 0.000000 3.721804 2.463078 4.186007 4.162512 7.252677 6.628091 6.103486 7.428718 8.620987 4.944566 2.439283 0.000000 3.848126 5.415461 9.681512 3.860985 2.524972 3.153814 4.153234 1.541148 3.822825 3.939036 8.480984 6.301045 0.000000 5.914578 8.065115 12.890858 5.820660 2.530727 3.808759 4.338257 3.169159 1.541188 4.796138 11.699468 9.294249 4.325414 0.000000 4.240972 1.403558 3.712876 3.596437 7.426535 7.073332 6.568092 7.526824 8.771875 5.215924 2.807522 1.437441 6.288327 9.217950 0.000000 6.409553 3.644573 1.405557 5.923676 9.721255 9.281402 8.783761 9.731374 11.097786 7.495399 1.431877 2.792642 8.415740 11.576244 2.370483 0.000000 4.892924 3.752248 3.639457 5.582528 8.484416 7.736668 7.224189 8.626870 9.862375 6.189006 1.408291 1.422475 7.497069 10.621491 2.467065 2.447299 0.000000 1.389344 2.470455 6.461251 2.452709 4.861090 4.300770 3.740376 5.247819 6.178467 2.513210 4.916706 2.477902 4.365709 6.863330 2.853747 5.061653 3.787533 0.000000 7.522469 5.631586 2.329271 7.791405 11.054634 10.361422 9.865120 11.087954 12.453402 8.781212 1.463057 3.871431 9.841695 13.144491 4.233704 2.320584 2.647369 6.345684 0.000000 2.373697 2.813918 5.629622 3.669184 6.031161 5.276144 4.726070 6.340400 7.371897 3.695287 3.786513 1.443938 5.395408 8.166841 2.464834 4.233819 2.520906 1.383488 5.152006 0.000000 5.647793 2.392259 2.495785 4.682308 8.735988 8.452279 7.962227 8.752149 10.077799 6.581985 2.501943 2.502809 7.434775 10.434668 1.408050 1.398041 2.903208 4.260102 3.673059 3.784191 0.000000 2.499365 1.442699 6.192718 1.248226 5.097723 4.958565 4.476660 5.352089 6.369048 3.036994 5.152381 2.919700 4.305932 6.732357 2.505041 4.874213 4.341593 1.480627 6.614230 2.492907 3.749790 0.000000 8.352174 5.890411 1.425540 8.159264 11.779890 11.221017 10.727858 11.757438 13.179065 9.530970 2.268954 4.630679 10.433601 13.742741 4.575836 2.250056 3.664493 7.075320 1.378585 6.029139 3.612308 7.073497 0.000000 8.148790 6.830129 3.788859 8.864599 11.727328 10.883177 10.397264 11.789842 13.115740 9.471197 2.649605 4.750405 10.622782 13.940205 5.430745 3.783514 3.349531 7.125976 1.504241 5.809218 5.082574 7.641783 2.587092 0.000000 2.592640 5.889387 9.963356 4.554025 2.119390 1.103701 2.160399 2.519928 3.378474 2.731944 8.255766 5.943970 2.725095 4.636242 6.466681 8.582282 6.987268 3.792922 9.575882 4.625079 7.829582 4.566934 10.456439 10.067699 0.000000 3.905795 7.421930 11.595612 5.863877 2.163149 1.117659 2.188134 3.043778 2.607908 3.501989 9.824524 7.492071 3.971062 4.126003 8.052702 10.199208 8.506457 5.254246 11.130269 6.099942 9.441649 6.028257 12.061361 11.540136 1.782025 0.000000 2.591498 6.252660 10.201344 5.062851 3.461029 2.187854 1.107553 4.615478 4.129032 2.169004 8.353001 6.047214 4.945065 5.341374 6.728661 8.801426 7.010572 3.915991 9.640904 4.621126 8.130072 4.933665 10.607112 10.027129 2.543678 2.449977 0.000000 3.374056 6.559728 10.988534 4.853870 2.735071 2.187791 1.108053 4.180950 2.950106 2.143252 9.385275 6.983638 4.797467 3.888969 7.348908 9.599305 8.136019 4.600310 10.757545 5.647945 8.716395 5.154026 11.581956 11.320433 3.081468 2.585457 1.784855 0.000000 5.298355 7.201634 11.717560 5.248018 2.103328 3.406549 4.580238 1.105160 2.548569 4.827684 10.538281 8.268417 2.161163 2.711285 8.221601 10.442654 9.513246 6.087855 11.926603 7.249923 9.384342 5.982890 12.517020 12.700852 3.597513 3.883075 5.510885 4.793713 0.000000 4.888079 7.376630 11.575762 5.734280 2.164588 2.717703 4.211034 1.120653 2.927212 4.760384 10.131468 7.907444 2.192379 3.852707 8.153237 10.267116 8.999751 5.836332 11.450010 6.779892 9.389369 6.135057 12.194372 12.040140 2.600439 2.907346 4.870682 4.688704 1.782322 0.000000 4.997383 7.969811 12.616651 5.940453 2.104875 2.515907 2.835661 3.403310 1.106682 3.870957 11.113734 8.679019 4.619525 2.162172 8.914622 11.235883 9.889884 6.217070 12.514616 7.370739 10.254808 6.534861 13.290178 13.122950 3.590933 2.495266 3.608162 2.248411 3.620891 3.790281 0.000000 5.779992 8.651990 13.233952 6.636651 2.163084 2.926900 3.973442 2.699100 1.120866 4.966347 11.748999 9.356109 4.211132 2.190045 9.585055 11.870034 10.540352 6.966515 13.131613 8.080714 10.898600 7.250982 13.901977 13.725711 3.721168 2.687070 4.703613 3.769387 2.694267 2.721940 1.781029 0.000000 2.139633 4.257421 8.983324 2.321353 2.679425 2.731676 2.179400 3.540730 3.701219 1.101234 7.689495 5.271263 3.334584 4.151867 5.272172 7.629774 6.615322 2.833483 9.137656 4.179475 6.572184 2.836297 9.766163 9.955594 2.951902 3.798066 3.088756 2.566723 4.130976 4.421425 3.737845 4.685466 0.000000 2.124710 4.460353 8.766747 3.199562 4.031244 3.522278 2.197917 5.121088 4.827573 1.107326 7.307485 4.967253 4.981665 5.423103 5.201150 7.410419 6.175567 2.771270 8.696020 3.822852 6.513015 3.212832 9.418787 9.397532 3.783592 4.362659 2.565396 2.461612 5.805200 5.840773 4.460275 5.787861 1.813672 0.000000 3.108285 4.961070 9.010557 3.739639 2.844526 2.919236 3.817641 2.207718 4.290201 3.567397 7.639617 5.466885 1.105123 5.050016 5.645672 7.713917 6.588636 3.626561 8.974973 4.504323 6.849315 3.861042 9.657527 9.672372 2.160018 3.747536 4.420426 4.664434 3.099284 2.569589 4.906689 4.678394 3.234058 4.623177 0.000000 3.738224 4.756136 9.252726 2.991483 2.766280 3.544590 4.199735 2.184140 3.996449 3.654633 8.224932 6.026386 1.103827 4.200381 5.801517 8.005099 7.322347 4.056583 9.628889 5.224130 6.903575 3.666441 10.119552 10.531974 3.285206 4.514405 5.097795 4.738557 2.515158 3.110446 4.730757 4.616224 2.826568 4.575339 1.783084 0.000000 4.795875 5.931852 9.918912 4.587590 3.473292 4.140400 5.234173 2.186308 4.627292 5.018390 8.840413 6.826972 1.106315 5.007955 6.747961 8.727136 7.951023 5.158969 10.145450 6.067571 7.775873 5.005372 10.676766 10.937970 3.628642 4.836264 5.982995 5.882270 2.486699 2.519161 5.525748 4.846385 4.396936 6.049770 1.785380 1.798027 0.000000 6.308699 8.156034 12.938270 5.932049 2.849302 4.288168 5.038235 2.937929 2.207924 5.355435 11.850931 9.497636 4.016874 1.104878 9.335708 11.659971 10.831639 7.149322 13.290086 8.450997 10.492433 6.895629 13.830953 14.131839 4.927989 4.658800 6.065362 4.766083 2.140034 3.621557 3.100558 2.569770 4.584128 6.078783 4.913572 3.913146 4.488215 0.000000 5.563541 7.413184 12.284911 5.133175 2.776800 3.976593 4.158083 3.576162 2.183201 4.326485 11.191283 8.800748 4.425302 1.104004 8.624138 10.990597 10.165825 6.390405 12.649316 7.739918 9.803858 6.119791 13.189329 13.510609 4.787878 4.506033 5.215710 3.646303 3.228152 4.454326 2.513143 3.108127 3.588176 4.803331 5.103350 4.039547 5.201422 1.785026 0.000000 6.858205 9.092780 13.934124 6.836392 3.478390 4.609998 5.063072 4.148091 2.187991 5.662622 12.726140 10.308627 5.394242 1.106324 10.250516 12.615727 11.629082 7.856435 14.171169 9.151538 11.472026 7.755199 14.783153 14.946465 5.523540 4.730724 5.988056 4.442150 3.639163 4.681747 2.490069 2.514956 5.101775 6.192568 6.107971 5.303338 6.035178 1.783399 1.797125 0.000000 5.015796 4.640289 4.511391 6.235076 8.628837 7.721022 7.218378 8.815616 9.985224 6.371008 2.188332 2.182360 7.792109 10.878392 3.460393 3.453788 1.095253 4.143516 3.004665 2.765322 3.998372 4.991368 4.249683 3.192158 6.947749 8.374667 6.849161 8.162197 9.772951 9.077415 9.954511 10.594353 6.938730 6.380456 6.802502 7.747946 8.271730 11.139716 10.494235 11.857871 0.000000 2.557373 3.908929 6.258239 4.568715 6.185936 5.202636 4.659337 6.556624 7.486945 3.935199 4.171091 2.202410 5.766921 8.451381 3.462209 4.910206 2.774645 2.128723 5.380630 1.095105 4.691584 3.474139 6.436773 5.758749 4.518873 5.865527 4.313093 5.628260 7.550295 6.846793 7.405157 8.104627 4.623943 4.088153 4.780714 5.773284 6.457953 8.799509 8.118971 9.392490 2.567955 0.000000 6.253828 2.621814 2.832121 4.762128 9.059052 8.940742 8.471638 9.030063 10.356522 7.028393 3.501590 3.490461 7.686953 10.557850 2.183110 2.197860 3.994587 4.881959 4.512423 4.647913 1.091446 4.064024 4.166490 5.981217 8.376044 9.978801 8.754420 9.153591 9.552622 9.745221 10.583247 11.212857 6.867242 6.944659 7.239842 7.042040 7.974471 10.556282 9.873260 11.587889 5.089693 5.628341 0.000000 9.438356 6.887392 2.123205 9.170892 12.848808 12.302959 11.813791 12.798804 14.250949 10.609644 3.347348 5.716939 11.452110 14.794434 5.609169 3.248471 4.731580 8.156738 2.263805 7.115538 4.549287 8.113257 1.086854 3.062948 11.530123 13.142196 11.688814 12.663177 13.542857 13.231517 14.370932 14.973224 10.830765 10.482340 10.689913 11.131490 11.655344 14.864007 14.231360 15.837940 5.248700 7.506045 4.954149 0.000000 9.242417 7.757055 4.137511 9.856314 12.810658 11.980218 11.498019 12.844416 14.205595 10.557160 3.546266 5.788163 11.647840 15.013707 6.353654 4.467863 4.409897 8.196338 2.167844 6.894435 5.837534 8.648256 2.751554 1.102966 11.155906 12.636790 11.126553 12.416519 13.743087 13.090655 14.221410 14.814992 11.024118 10.466234 10.709261 11.547532 11.923299 15.188130 14.573731 16.025779 4.295065 6.861668 6.637502 2.813504 0.000000 7.959245 6.967443 4.392296 8.881391 11.413202 10.535888 10.182297 11.393502 12.821252 9.360065 2.985894 4.777296 10.239251 13.716267 5.601825 4.217846 3.390098 7.032340 2.164913 5.695761 5.418495 7.657632 3.305085 1.106354 9.656697 11.136452 9.790014 11.160755 12.329993 11.551893 12.869575 13.355296 9.854215 9.404219 9.253074 10.256360 10.498006 13.874456 13.368724 14.729427 3.037097 5.533750 6.365004 3.819003 1.784651 0.000000 7.971516 6.967485 4.393058 8.905936 11.646531 10.716204 10.111135 11.842014 12.982919 9.238426 2.985531 4.775567 10.771639 13.849386 5.601119 4.218157 3.388661 7.029479 2.165166 5.688050 5.418956 7.667806 3.305930 1.106384 9.964528 11.330864 9.656339 10.992163 12.784909 12.096860 12.897744 13.608867 9.819801 9.074657 9.797848 10.678721 11.186762 14.126023 13.403917 14.817595 3.034821 5.519419 6.366293 3.820184 1.784592 1.781826 0.000000 C19H23NO4 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 0 0 0 306.2075999999998 AuxInfo=1/0/N:13,14,24,8,9,7,6,10,17,20,21,23,19,12,11,15,16,18,22,5,4,1,3,2/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:47OOOO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s7;;;s8;s9;s2s12;s3s11;s11s12;s1;s11;s12s18;s15s16;s2s4s18;s3s19;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6977758 0.0809365 0.0775229 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= 18145 NPrTT= 92379 LenC2= 14116 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.58067399898 -1091.62227569161 -0.041601692626 -1091.58656607927 0.035709612341 -1091.47726534169 0.109300737575 -1091.47758043725 -0.000315095563 -1091.30252624118 0.175054196077 -1091.76231545287 -0.459789211693 -1091.94541580990 -0.183100357033 -1092.01951595042 -0.074100140515 -1092.02786018709 -0.008344236670 -1092.02944853136 -0.001588344272 -1092.02980275775 -0.000354226393 -1092.02982924922 -0.000026491467 -1092.02983367301 -0.000004423791 -1092.02983407045 -0.000000397434 -1092.02983415625 -0.000000085809 -1092.02983416745 -0.000000011195 -1092.02983416878 -0.000000001331 -1092.02983416899 -0.000000000207 -1092.02983416900 -0.000000000014 -1092.02983417 20 1.086760626611e+03 -6.479441761672e+03 2.334111414897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.21D+03 2.71D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 5.45D+02 3.65D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.75D+00 1.08D-01. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 7.25D-04 1.82D-03. 86 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.62D-07 3.95D-05. 14 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.95D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.62D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 666 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.880 -10.232 208.584 -29.121 3.629 143.983 756.326 -30.361 438.057 -69.134 23.264 229.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7286.500S 2017-07-28T05:32:22.000+02:00 -18.83328 -18.82598 -18.79310 -18.76241 -13.97582 -10.03760 -9.98860 -9.98531 -9.97747 -9.96428 -9.94131 -9.93980 -9.93184 -9.93157 -9.93037 -9.92974 -9.92721 -9.91200 -9.91174 -9.90967 -9.90736 -9.89408 -9.87570 -9.86714 -1.02167 -1.01968 -0.96846 -0.94761 -0.82475 -0.80449 -0.75882 -0.75242 -0.71210 -0.69173 -0.68486 -0.67609 -0.64861 -0.64407 -0.61136 -0.60413 -0.58559 -0.57753 -0.54975 -0.54044 -0.53237 -0.50429 -0.49606 -0.47998 -0.47587 -0.44954 -0.42973 -0.42844 -0.41828 -0.41744 -0.41619 -0.41424 -0.40841 -0.40554 -0.39137 -0.38570 -0.38234 -0.37811 -0.37675 -0.37291 -0.36187 -0.35368 -0.35055 -0.34628 -0.34131 -0.33837 -0.32491 -0.32068 -0.31921 -0.31304 -0.30738 -0.30285 -0.29973 -0.29582 -0.29092 -0.28116 -0.27853 -0.27393 -0.25876 -0.25251 -0.22949 -0.20336 -0.19496 -0.15094 -0.09913 -0.06203 -0.03644 -0.00381 0.03979 0.04150 0.04900 0.06663 0.08472 0.08888 0.09145 0.09690 0.10127 0.10527 0.10891 0.10942 0.11319 0.11673 0.12446 0.12759 0.12877 0.13004 0.14314 0.14838 0.15275 0.15513 0.15664 0.16105 0.16242 0.16394 0.17189 0.17770 0.17869 0.18504 0.19120 0.19625 0.19700 0.20107 0.20297 0.20974 0.21227 0.21271 0.22117 0.22584 0.22784 0.23088 0.23727 0.23855 0.24401 0.24683 0.25786 0.26069 0.27146 0.27461 0.28658 0.29230 0.29586 0.30135 0.30557 0.30970 0.31423 0.31781 0.32432 0.32665 0.32970 0.33133 0.33703 0.34207 0.34733 0.35149 0.35713 0.36063 0.36562 0.37100 0.37907 0.38440 0.38578 0.38732 0.39144 0.39574 0.39984 0.41282 0.42099 0.42314 0.42927 0.43801 0.44650 0.44938 0.45816 0.46252 0.47267 0.47886 0.48895 0.48987 0.49646 0.50525 0.51287 0.51742 0.53217 0.53878 0.54552 0.55576 0.56538 0.58974 0.61207 0.61797 0.63591 0.64983 0.67618 0.69643 0.70718 0.73480 0.74766 0.75565 0.76921 0.77423 0.79353 0.80499 0.81578 0.83466 0.83556 0.84713 0.87295 0.87850 0.88770 0.89484 0.90450 0.90859 0.91922 0.92506 0.93301 0.94474 0.95559 0.96582 0.98776 0.99485 1.00179 1.01635 1.02553 1.03784 1.04849 1.05097 1.05999 1.06636 1.07446 1.08079 1.08625 1.09498 1.10118 1.11522 1.12872 1.14232 1.14946 1.15628 1.17894 1.19488 1.21107 1.21796 1.22743 1.26522 1.28439 1.28923 1.29536 1.33820 1.35757 1.38634 1.39401 1.40604 1.40957 1.53229 1.66733 1.77146 1.78051 1.81635 22.24531 22.42811 22.47519 22.49589 22.51616 22.52483 22.53243 22.56893 22.56950 22.60517 22.61007 22.63062 22.65100 22.66178 22.67391 22.70548 22.72204 22.74101 22.77969 31.55005 41.49318 41.53719 41.56520 41.57560 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 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291227 -0.244640 -0.233972 -0.215616 -0.113436 -0.360813 -0.402840 -0.316416 -0.316558 -0.278005 0.140170 0.430464 -0.679316 -0.675518 0.191045 0.231503 -0.585087 0.224372 0.286244 -0.439722 -0.492811 0.092248 -0.320591 -0.796728 0.224218 0.195533 0.207680 0.194553 0.200503 0.181357 0.200713 0.184786 0.279331 0.205321 0.213100 0.244351 0.201400 0.210170 0.227512 0.204450 0.253409 0.268769 0.287317 0.274241 0.234704 0.237094 0.236736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.291227 -0.244640 -0.233972 -0.215616 -0.113436 0.058938 -0.000606 0.065444 0.068942 0.206648 0.140170 0.430464 -0.020465 -0.033386 0.191045 0.231503 -0.331678 0.224372 0.286244 -0.170952 -0.205495 0.092248 -0.046350 -0.088194 0.00000 -7.52149588e-01 1.88331772e+00 1.41649501e-01 4.13880383e+02 -1.02318264e+01 2.08584161e+02 -2.91207774e+01 3.62935437e+00 1.43983014e+02 -8.2060 -1.5249 -0.0009 -0.0008 0.0011 5.5310 16.6006 18.2817 27.5237 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 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