Gaussian 09 GINC-KIMIK2131 CBGUSER 000081573 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2597.inp" -scrdir="/scratch/" chk=000081573.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081573 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 3 13 13 4 6 9 5 21 22 7 23 24 25 26 27 8 28 10 12 14 29 11 30 31 15 32 33 34 35 36 16 38 39 17 37 18 40 41 19 20 42 43 44 45 46 47 48 49 50 1.434 1.365 1.2233 1.549 1.5367 1.5136 1.5354 1.0988 1.0989 1.5041 1.0966 1.0949 1.0971 1.0935 1.0967 1.3472 1.0886 1.5121 1.5053 1.3389 1.0901 1.5303 1.0984 1.097 1.5028 1.0926 1.0972 1.0919 1.095 1.0956 1.5107 1.0836 1.0847 1.3465 1.0894 1.5187 1.0951 1.0951 1.5052 1.5027 1.0951 1.0951 1.0943 1.095 1.0952 1.0949 1.091 1.0949 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 3 1 1 1 4 4 6 3 3 3 5 5 21 4 4 4 7 7 23 3 3 3 25 25 26 5 5 8 7 7 10 3 3 14 8 8 8 11 11 30 10 10 10 15 15 32 8 8 8 34 34 35 1 1 2 9 9 38 11 11 17 13 13 13 18 18 40 15 15 19 16 16 16 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 4 6 9 6 9 9 5 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 8 28 28 10 12 12 14 29 29 11 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 2 16 16 38 39 39 17 37 37 18 40 41 40 41 41 19 20 20 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.3976 108.8227 106.7072 106.4811 109.0559 111.4722 114.0527 114.7113 109.5711 108.3224 109.303 108.0314 106.5775 111.1916 110.1751 111.1935 107.2368 111.3957 105.4131 110.6971 114.6866 110.8863 105.73 107.518 106.9394 126.8428 115.0238 118.1332 123.9853 120.5432 115.4521 127.4802 116.2268 116.2136 112.1082 109.6305 109.7759 109.684 109.7662 105.6736 111.0605 110.1502 108.5579 113.199 107.7846 105.829 114.7501 109.8976 109.8575 107.8334 106.2264 108.0194 126.0136 108.7753 125.2112 121.8984 120.3218 117.7788 127.4997 114.4433 118.0337 112.1105 108.4434 108.4359 109.2963 109.3608 109.1457 120.4951 125.0292 114.4717 111.0281 111.0354 110.3963 107.7941 108.2384 108.237 110.2337 112.4168 110.2308 107.6204 108.5632 107.6469 114.0883 110.0033 109.8854 107.738 106.6997 108.2183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 28 28 7 7 7 12 12 12 7 7 7 10 10 10 3 3 29 29 8 8 8 30 30 30 31 31 31 10 10 32 32 33 33 1 1 1 2 2 2 11 11 37 37 13 13 13 40 40 40 41 41 41 15 15 15 20 20 20 15 15 15 19 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 3 3 3 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 6 9 2 16 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 14 29 14 29 14 29 7 23 24 7 23 24 7 23 24 8 28 8 28 8 28 10 12 10 12 11 30 31 11 30 31 34 35 36 34 35 36 38 39 38 39 15 32 33 15 32 33 15 32 33 17 37 17 37 17 37 18 40 41 18 40 41 19 20 19 20 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 -179.7175 -62.172 60.0076 -0.0115 179.9678 -57.524 179.1226 63.2286 -173.5689 63.0777 -52.8163 59.6159 -63.7375 -179.6316 -163.3004 77.1863 -44.0537 -45.9088 -165.4221 73.3379 79.4199 -40.0934 -161.3334 -147.4101 35.9769 94.0394 -82.5736 -30.0001 153.3869 -179.1765 -60.4228 56.0747 -55.6798 63.0739 179.5715 59.9109 178.6646 -64.8379 -89.1679 90.9892 150.3288 -29.514 35.467 -144.3759 -178.3313 -0.0063 1.5073 179.8323 -93.0187 29.047 144.7082 88.5789 -149.3553 -33.6941 10.7119 -110.9899 130.2924 -170.8263 67.472 -51.2458 1.2725 -178.3556 177.8859 -1.7422 63.2937 -62.9304 -178.3774 -58.7416 175.0344 59.5873 -174.4277 59.3483 -56.0988 -119.2014 62.6055 5.3154 -172.8777 122.0034 -56.1897 179.2248 58.462 -59.9367 -0.7957 -121.5586 120.0427 -178.718 2.0571 -0.5817 -179.8065 -59.8651 60.0434 -179.9093 60.4032 -179.6883 -59.641 179.8324 -60.259 59.7882 -119.1635 0.9053 121.0059 60.1391 -179.7921 -59.6915 5.5322 -115.6595 125.2966 -173.7339 65.0744 -53.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 257 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14196 LenP2D= 43721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.51D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00066 0.00119 0.00217 0.00227 0.00336 0.00386 0.00425 0.00482 0.00506 0.00535 0.00679 0.00736 0.01333 0.01410 0.01505 0.01573 0.01701 0.01784 0.02575 0.02799 0.02897 0.02922 0.03072 0.03607 0.03800 0.04025 0.04240 0.04567 0.04610 0.04722 0.04775 0.05180 0.05343 0.05441 0.05514 0.05591 0.05658 0.05670 0.05754 0.06897 0.06917 0.07011 0.07107 0.07218 0.07281 0.07686 0.08647 0.08794 0.09114 0.09378 0.09534 0.09723 0.12564 0.12637 0.12791 0.12878 0.13231 0.14520 0.14853 0.15235 0.15735 0.15868 0.15937 0.15969 0.15985 0.16001 0.16005 0.16006 0.16010 0.16025 0.16039 0.16049 0.16075 0.16098 0.16178 0.16262 0.16445 0.17655 0.18892 0.20116 0.20575 0.21053 0.21748 0.22175 0.22391 0.22601 0.23025 0.23982 0.24241 0.24707 0.25039 0.25488 0.26537 0.26938 0.28284 0.28674 0.29376 0.30329 0.30747 0.31270 0.31616 0.31723 0.31866 0.32031 0.32511 0.32723 0.33542 0.33764 0.33851 0.33897 0.33940 0.34012 0.34048 0.34066 0.34163 0.34169 0.34213 0.34223 0.34225 0.34232 0.34238 0.34248 0.34261 0.34316 0.34334 0.34405 0.34559 0.34607 0.34670 0.34795 0.34820 0.34856 0.35041 0.35422 0.35575 0.35859 0.36665 0.40553 0.49781 0.56374 0.57447 0.58302 0.91858 RFO step: Lambda=-1.38106241D-08. 1 2 0.00163868 0.00000082 0.00000046 0.00000000 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 A88 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 2.89152 2.64204 2.36395 2.93896 2.90949 2.87532 2.93572 2.09271 2.09248 2.86496 2.09375 2.08577 2.08787 2.08005 2.08670 2.57930 2.08245 2.88205 2.87100 2.55835 2.07812 2.96488 2.09249 2.09826 2.86154 2.08828 2.09717 2.08235 2.09457 2.09371 2.88291 2.07079 2.06979 2.57794 2.08341 2.90783 2.09290 2.09112 2.87502 2.87009 2.08477 2.08529 2.08715 2.09601 2.08619 2.09474 2.08250 2.09412 2.09588 2.10300 1.78176 1.90398 1.89045 1.92682 1.94690 2.00030 2.01887 1.87435 1.88380 1.91154 1.89845 1.87144 1.93524 1.90335 1.89711 1.90694 1.95022 1.86934 1.91991 1.93860 1.91477 1.90218 1.88104 1.90635 2.23134 2.00535 2.04528 2.10062 2.16759 2.01485 2.19908 1.99826 2.08465 1.98646 1.91734 1.91560 1.89029 1.88218 1.86793 1.96775 1.91265 1.87483 1.94582 1.90339 1.85453 1.96985 1.92990 1.93816 1.88646 1.87596 1.85899 2.17646 1.90978 2.19695 2.13743 2.11156 2.03401 2.24266 1.99535 2.04486 1.96815 1.88037 1.88426 1.93798 1.94453 1.84280 2.10903 2.17753 1.99656 1.93672 1.93811 1.92600 1.87221 1.89551 1.89364 1.93529 1.95199 1.94107 1.88566 1.85972 1.88655 1.97594 1.93263 1.92694 1.88417 1.87943 1.86011 3.12298 -1.12118 1.06678 0.01781 -3.12366 -1.07663 3.06636 1.05379 -3.09911 1.04388 -0.96869 0.93875 -1.20144 3.06917 -2.96967 1.20600 -0.90334 -1.02511 -3.13263 1.04122 1.19088 -0.91665 -3.02598 -2.53591 0.65880 1.79976 -1.28871 -0.40589 2.78883 3.10463 -1.07809 0.95432 -1.05819 1.04228 3.07469 0.98203 3.08250 -1.16827 -1.79216 1.29477 2.39269 -0.80357 0.32722 -2.86904 3.07779 -0.04584 -0.00806 -3.13169 -1.84129 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0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00008 0.00001 -0.00009 0.00006 0.00000 0.00005 -0.00002 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00004 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00007 -0.00008 0.00003 0.00001 -0.00007 0.00004 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00007 -0.00002 0.00004 -0.00006 0.00004 -0.00003 0.00006 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00010 -0.00024 -0.00022 -0.00034 -0.00032 -0.00031 -0.00024 -0.00022 -0.00021 -0.00025 -0.00023 -0.00022 0.00012 0.00012 0.00015 0.00008 0.00008 0.00011 0.00013 0.00013 0.00016 -0.00004 -0.00009 -0.00011 -0.00016 -0.00013 -0.00018 -0.00003 -0.00006 -0.00002 -0.00003 -0.00005 -0.00001 -0.00007 -0.00009 -0.00005 0.00172 0.00163 0.00171 0.00162 0.00169 0.00159 -0.00009 0.00001 0.00000 0.00010 -0.00024 -0.00016 -0.00021 -0.00033 -0.00025 -0.00030 -0.00147 -0.00154 -0.00156 -0.00137 -0.00144 -0.00146 -0.00003 0.00000 0.00002 0.00006 0.00019 0.00024 0.00017 0.00013 0.00018 0.00011 0.00013 0.00017 0.00010 -0.00044 -0.00040 -0.00042 -0.00038 -0.00042 -0.00039 -0.00079 -0.00085 -0.00087 -0.00077 -0.00083 -0.00084 0.00001 -0.00005 -0.00003 -0.00009 -0.00026 -0.00024 -0.00025 -0.00020 -0.00018 -0.00019 -0.00016 -0.00014 -0.00015 0.00028 0.00027 0.00027 0.00033 0.00031 0.00032 -0.00054 -0.00056 -0.00050 -0.00059 -0.00061 -0.00055 2.89159 2.64202 2.36397 2.93900 2.90950 2.87535 2.93576 2.09272 2.09248 2.86495 2.09373 2.08578 2.08787 2.08005 2.08671 2.57929 2.08244 2.88210 2.87095 2.55836 2.07812 2.96486 2.09250 2.09826 2.86154 2.08828 2.09717 2.08237 2.09456 2.09374 2.88294 2.07079 2.06980 2.57794 2.08341 2.90784 2.09289 2.09113 2.87506 2.87008 2.08477 2.08529 2.08715 2.09601 2.08620 2.09474 2.08252 2.09412 2.09591 2.10308 1.78177 1.90389 1.89051 1.92682 1.94695 2.00028 2.01892 1.87435 1.88380 1.91150 1.89844 1.87143 1.93528 1.90337 1.89707 1.90689 1.95022 1.86938 1.91994 1.93856 1.91478 1.90218 1.88104 1.90634 2.23129 2.00543 2.04526 2.10059 2.16758 2.01489 2.19909 1.99833 2.08458 1.98650 1.91735 1.91553 1.89033 1.88218 1.86792 1.96775 1.91270 1.87483 1.94575 1.90337 1.85457 1.96979 1.92993 1.93812 1.88652 1.87594 1.85900 2.17648 1.90977 2.19694 2.13748 2.11153 2.03399 2.24266 1.99537 2.04484 1.96814 1.88040 1.88420 1.93801 1.94450 1.84283 2.10901 2.17759 1.99652 1.93674 1.93811 1.92598 1.87222 1.89550 1.89365 1.93532 1.95197 1.94107 1.88564 1.85971 1.88657 1.97601 1.93260 1.92693 1.88417 1.87942 1.86009 3.12296 -1.12123 1.06668 0.01757 -3.12388 -1.07697 3.06604 1.05348 -3.09935 1.04366 -0.96891 0.93851 -1.20167 3.06895 -2.96954 1.20612 -0.90319 -1.02503 -3.13255 1.04133 1.19101 -0.91651 -3.02582 -2.53595 0.65872 1.79965 -1.28887 -0.40602 2.78865 3.10459 -1.07814 0.95431 -1.05822 1.04223 3.07468 0.98197 3.08241 -1.16832 -1.79043 1.29640 2.39440 -0.80195 0.32890 -2.86745 3.07770 -0.04583 -0.00806 -3.13159 -1.84153 0.28137 2.33062 1.28351 -2.87677 -0.82752 0.02713 -2.08843 2.13494 -3.09721 1.07042 -0.98940 0.06989 -3.09307 -3.12716 -0.00695 1.20875 -0.96940 -2.97709 -0.92908 -3.10723 1.16827 -2.94487 1.16017 -0.84752 -1.96420 1.14940 0.19578 -2.97379 2.23813 -0.93145 -3.08209 1.05625 -0.92630 0.05965 -2.08519 2.21544 3.11761 -0.01015 0.00468 -3.12308 -1.02397 1.05673 -3.12593 1.08836 -3.11412 -1.01359 3.13723 -1.06525 1.03527 -2.09571 0.01027 2.12144 1.03340 3.13938 -1.03263 -0.06703 -2.18585 2.04152 3.08760 0.96879 -1.08703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005481 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.591126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 3 13 13 4 6 9 5 21 22 7 23 24 25 26 27 8 28 10 12 14 29 11 30 31 15 32 33 34 35 36 16 38 39 17 37 18 40 41 19 20 42 43 44 45 46 47 48 49 50 1.5301 1.3981 1.251 1.5552 1.5396 1.5216 1.5535 1.1074 1.1073 1.5161 1.108 1.1037 1.1049 1.1007 1.1042 1.3649 1.102 1.5251 1.5193 1.3538 1.0997 1.5689 1.1073 1.1104 1.5143 1.1051 1.1098 1.1019 1.1084 1.1079 1.5256 1.0958 1.0953 1.3642 1.1025 1.5388 1.1075 1.1066 1.5214 1.5188 1.1032 1.1035 1.1045 1.1092 1.104 1.1085 1.102 1.1082 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 3 1 1 1 4 4 6 3 3 3 5 5 21 4 4 4 7 7 23 3 3 3 25 25 26 5 5 8 7 7 10 3 3 14 8 8 8 11 11 30 10 10 10 15 15 32 8 8 8 34 34 35 1 1 2 9 9 38 11 11 17 13 13 13 18 18 40 15 15 19 16 16 16 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 4 6 9 6 9 9 5 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 8 28 28 10 12 12 14 29 29 11 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 2 16 16 38 39 39 17 37 37 18 40 41 40 41 41 19 20 20 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 120.493 102.0875 109.09 108.3149 110.3987 111.5493 114.6089 115.6726 107.3922 107.9336 109.5234 108.7729 107.2257 110.8813 109.0539 108.6965 109.2594 111.7395 107.1053 110.0025 111.0737 109.708 108.9868 107.7757 109.2258 127.8466 114.8984 117.1861 120.3569 124.1935 115.4423 125.9979 114.4919 119.4418 113.816 109.8555 109.7557 108.3056 107.8412 107.0247 112.7438 109.587 107.42 111.4872 109.0561 106.2566 112.864 110.575 111.0482 108.0859 107.4844 106.512 124.702 109.4223 125.8757 122.4655 120.9836 116.5403 128.4949 114.3254 117.1617 112.7665 107.7373 107.9599 111.0382 111.4133 105.5846 120.8384 124.7631 114.3942 110.966 111.0457 110.3519 107.2696 108.6046 108.4975 110.8841 111.8409 111.2151 108.0403 106.5539 108.0915 113.2129 110.7315 110.4057 107.9553 107.6833 106.5765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 28 28 7 7 7 12 12 12 7 7 7 10 10 10 3 3 29 29 8 8 8 30 30 30 31 31 31 10 10 32 32 33 33 1 1 1 2 2 2 11 11 37 37 13 13 13 40 40 40 41 41 41 15 15 15 20 20 20 15 15 15 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 3 3 3 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 4 6 9 2 16 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 14 29 14 29 14 29 7 23 24 7 23 24 7 23 24 8 28 8 28 8 28 10 12 10 12 11 30 31 11 30 31 34 35 36 34 35 36 38 39 38 39 15 32 33 15 32 33 15 32 33 17 37 17 37 17 37 18 40 41 18 40 41 19 20 19 20 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 178.9334 -64.2387 61.1222 1.0203 -178.9725 -61.6863 175.6896 60.3777 -177.5661 59.8099 -55.502 53.7866 -68.8374 175.8507 -170.1493 69.0987 -51.7574 -58.7346 -179.4866 59.6573 68.2322 -52.5199 -173.376 -145.2971 37.7467 103.1185 -73.8377 -23.2558 159.788 177.882 -61.7698 54.6788 -60.63 59.7182 176.1668 56.2663 176.6145 -66.9369 -102.6831 74.1848 137.0909 -46.0412 18.7483 -164.3838 176.3443 -2.6265 -0.4619 -179.4327 -105.4982 16.1304 133.5467 73.5591 -164.8123 -47.396 1.6384 -119.5704 122.4121 -177.3782 61.413 -56.6044 4.0065 -177.2204 -179.1744 -0.4013 69.2451 -55.5565 -170.5846 -53.2397 -178.0412 66.9307 -168.7358 66.4627 -48.5654 -112.5155 65.8788 11.2417 -170.364 128.2595 -53.3461 -176.5453 60.5673 -53.0233 3.462 -119.4254 126.984 178.6255 -0.579 0.27 -178.9345 -58.6546 60.56 -179.0885 62.3702 -178.4152 -58.0636 179.7592 -61.0262 59.3254 -120.0919 0.5731 121.5339 59.1905 179.8554 -59.1838 -3.8099 -125.2077 116.9995 176.9402 55.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307247 0.000000 1.433995 2.716603 0.000000 2.426720 4.240050 1.548972 0.000000 2.965750 4.982908 2.597136 1.535372 0.000000 2.384281 2.799721 1.536703 2.512979 3.915510 0.000000 4.352889 6.437176 3.915021 2.507838 1.504090 5.015970 0.000000 5.000158 7.234515 4.791892 3.374303 2.550903 5.750032 1.347163 0.000000 2.361931 2.748446 1.513562 2.531120 3.078355 2.558962 4.450214 5.571543 0.000000 6.500312 8.718679 6.206691 4.719604 3.951243 7.071771 2.525559 1.512060 6.937008 0.000000 7.079144 9.218015 6.615819 5.088811 4.750855 7.185897 3.390624 2.523881 7.480781 1.530330 0.000000 4.628381 6.932010 4.807378 3.643041 3.015426 5.675826 2.478240 1.505255 5.826989 2.551157 3.352854 0.000000 1.365010 1.223311 2.366148 3.692175 4.249681 2.837239 5.683559 6.348364 2.799027 7.853561 8.437503 5.901072 0.000000 3.600304 3.381444 2.559214 3.435824 4.106847 3.040578 5.305770 6.511739 1.338866 7.766092 8.181561 6.940351 3.823797 0.000000 6.895603 8.841569 6.147501 4.628197 4.558451 6.590495 3.312832 3.021612 6.895496 2.500666 1.502835 4.106593 8.231464 7.384212 0.000000 2.339461 2.431064 3.675920 4.747100 5.016031 4.186512 6.368570 6.821740 4.158351 8.318535 9.020095 6.099794 1.510750 5.254866 9.045354 0.000000 6.584110 8.348231 5.709855 4.312009 4.693154 5.855729 3.782133 3.691140 6.558167 3.594458 2.556404 4.540488 7.853286 6.938158 1.346478 8.780315 0.000000 3.693966 2.817405 4.876323 6.118461 6.446770 5.163112 7.841346 8.335513 5.119093 9.834216 10.530191 7.607550 2.513159 6.007444 10.518265 1.518693 10.196916 0.000000 6.981355 8.444165 5.865582 4.642138 5.217044 5.858964 4.521598 4.805353 6.488539 4.815850 3.917619 5.774867 8.155240 6.572729 2.477056 9.271800 1.505247 10.606041 0.000000 6.294779 8.028115 5.579927 4.342776 4.996336 5.463295 4.340647 4.050130 6.697140 4.187858 3.124436 4.405427 7.497663 7.184689 2.528644 8.329637 1.502732 9.710175 2.529426 0.000000 3.374499 4.852061 2.178736 1.098784 2.163341 2.769514 2.714221 3.691122 2.805618 4.814271 4.975001 4.283359 4.522394 3.301987 4.205708 5.713758 3.754982 7.013589 3.786512 4.008380 0.000000 2.685306 4.635457 2.162665 1.098908 2.146973 2.666080 2.727989 3.159583 3.464941 4.465530 4.657518 3.123976 3.966451 4.378203 4.352221 4.844432 3.939653 6.259409 4.518872 3.641969 1.761798 0.000000 3.343404 5.022769 2.858132 2.172821 1.096563 4.283303 2.107653 3.342772 2.756154 4.591951 5.471277 3.989039 4.446783 3.644228 5.147418 5.294282 5.333900 6.613396 5.635802 5.829813 2.520290 3.062850 0.000000 2.642387 4.797996 2.840543 2.184433 1.094928 4.213246 2.159337 2.786135 3.408294 4.260906 5.217892 2.752856 3.868885 4.623273 5.294979 4.334265 5.489153 5.795691 6.167837 5.609642 3.082083 2.527062 1.743424 0.000000 3.331637 3.777019 2.180972 2.647922 4.149237 1.097056 5.024600 5.794261 2.983450 6.976148 6.910041 5.933713 3.903688 3.116117 6.120254 5.272493 5.253354 6.249787 5.043689 4.942088 2.457642 2.809745 4.486384 4.686227 0.000000 2.838198 2.275252 2.227278 3.491691 4.792773 1.093479 5.994952 6.786555 2.758634 8.132351 8.273344 6.684491 2.763637 2.970120 7.644202 4.153948 6.880199 4.833746 6.766496 6.486603 3.708612 3.739386 5.008401 5.021740 1.746328 0.000000 2.527617 3.191793 2.183123 2.873118 4.249940 1.096747 5.236087 5.729766 3.481204 7.034239 7.068698 5.411537 2.989776 4.115725 6.624633 4.063318 5.853088 5.075155 6.055338 5.197278 3.297788 2.593326 4.837391 4.389589 1.769384 1.759940 0.000000 5.114643 7.026107 4.454751 3.069130 2.198334 5.516716 1.088644 2.093572 4.734361 2.721746 3.465810 3.461840 6.402976 5.363740 3.082961 7.212519 3.665594 8.643732 4.158516 4.567342 2.906098 3.469348 2.348130 3.039064 5.357445 6.456975 5.881503 0.000000 2.537919 3.021305 2.222073 3.038951 3.057608 3.500323 4.478451 5.604464 1.090136 6.985554 7.734715 5.836268 2.889483 2.066489 7.288119 3.985808 7.134691 4.926369 7.175591 7.351739 3.477190 3.989980 2.517819 3.168679 4.028483 3.678988 4.298325 4.780910 0.000000 6.970301 9.115854 6.575360 5.094900 4.172159 7.540807 2.689990 2.146798 7.088947 1.098400 2.163508 3.424582 8.310991 7.819493 2.736155 8.844818 3.969882 10.342526 4.955423 4.865192 5.064125 5.057573 4.569109 4.592654 7.393348 8.568389 7.646371 2.484967 7.067135 0.000000 7.027730 9.305128 6.925938 5.508430 4.645357 7.823823 3.338508 2.147587 7.701867 1.096987 2.163502 2.641912 8.349007 8.625079 3.445986 8.634120 4.527139 10.142369 5.830791 4.934937 5.744083 5.175129 5.311855 4.728358 7.825764 8.878760 7.694862 3.667255 7.664687 1.749544 0.000000 6.956724 9.105661 6.610511 5.157840 4.999982 7.039996 3.824162 2.799355 7.655534 2.165129 1.092639 3.132778 8.283612 8.428472 2.178548 8.780002 2.755349 10.276705 4.248728 2.751993 5.166540 4.511846 5.869265 5.337628 6.820198 8.132487 6.759096 4.149683 7.963185 3.069024 2.495224 0.000000 8.163236 10.308106 7.696020 6.161160 5.757409 8.263906 4.334311 3.457367 8.514591 2.148177 1.097241 4.262152 9.523376 9.177045 2.114184 10.080669 3.237108 11.594430 4.476400 3.881872 5.997566 5.753379 6.408874 6.213632 7.949023 9.349440 8.148319 4.270937 8.742643 2.474419 2.452489 1.746950 0.000000 3.616322 5.911839 3.966049 3.041061 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0.000000 4.155660 4.016250 2.853829 3.784526 4.738511 2.732345 5.904029 7.142256 2.150893 8.286064 8.818179 7.719519 4.516028 1.095815 8.064263 6.028223 7.619435 6.851231 7.226856 7.864654 3.484649 4.590512 4.403240 5.260668 2.373693 2.678326 3.817189 5.887590 3.115420 8.154372 9.190706 9.112902 9.807674 7.100279 8.586074 8.227889 8.094688 0.000000 4.549253 4.319881 3.551531 4.410615 4.792246 4.102539 6.042946 7.325996 2.135224 8.526331 9.352904 7.885134 4.786109 1.095287 8.833162 6.151591 8.628397 6.907090 8.455905 8.914249 4.282888 5.420212 4.095966 5.196980 4.018952 4.013304 5.188557 6.044425 2.458290 8.337501 9.292425 9.689999 10.313153 7.221554 8.572976 8.597962 8.829097 1.863614 0.000000 2.627434 3.151255 4.081910 4.759908 4.615426 5.007368 5.814922 6.088794 4.456789 7.585114 8.251449 5.294197 2.140896 5.665942 8.454328 1.107516 8.139869 2.194982 8.825189 7.447885 5.816312 4.850770 4.955278 3.674443 6.030732 5.009390 5.057333 6.772510 4.011759 8.189790 7.918071 7.874172 9.291513 4.193311 5.701637 5.724284 9.147321 6.336677 6.190943 0.000000 2.571719 3.190407 4.049628 4.701709 4.992910 4.513861 6.056619 6.204843 4.923245 7.623085 7.956922 5.339455 2.143121 6.090495 8.013631 1.106575 7.453911 2.199001 8.073414 6.532455 5.744452 4.434077 5.611122 4.185375 5.595384 4.535741 4.208645 7.019204 4.852278 8.325471 8.060132 7.447513 9.020409 4.309155 5.945275 5.439682 8.812805 6.496191 6.843141 1.763410 0.000000 4.109802 2.818047 5.282987 6.470016 6.666200 5.751463 8.039594 8.500286 5.331995 10.014227 10.624305 7.812678 2.811103 6.140924 10.642780 2.190819 10.157454 1.103213 10.597577 9.431072 7.378361 6.661241 6.804810 5.909478 6.782137 5.240562 5.946041 8.882155 5.052083 10.544663 10.423723 10.261975 11.696205 6.711809 8.263988 8.188857 11.290317 6.687484 6.508439 2.564384 3.115927 0.000000 4.086354 2.882875 5.274159 6.440059 6.944511 5.343117 8.225408 8.589073 5.747995 10.047605 10.399762 7.844457 2.827183 6.557569 10.300788 2.192033 9.620386 1.103487 9.986495 8.726388 7.336317 6.373138 7.310818 6.249228 6.414897 4.807817 5.254338 9.082862 5.761874 10.657429 10.535106 9.938138 11.484157 6.786058 8.433816 7.990810 11.027804 6.861510 7.155737 3.114261 2.562253 1.776955 0.000000 4.566015 3.974145 5.987681 6.916265 7.043901 6.437164 8.229295 8.408352 6.398768 9.860265 10.336736 7.449739 3.504356 7.398544 10.498556 2.183978 9.989151 1.104470 10.598958 9.051183 7.934577 6.848103 7.414024 6.144733 7.533670 6.102699 6.336535 9.193876 6.122517 10.551905 10.167580 9.803891 11.373834 6.381822 7.823893 7.650665 11.281553 7.905820 7.905129 2.528424 2.541554 1.792875 1.791893 0.000000 5.858864 7.535612 5.054655 4.069664 5.082789 4.671930 4.746306 5.066885 6.203035 5.289651 4.613311 5.798775 7.037674 6.632649 3.241456 7.895997 2.178985 9.224383 1.109158 2.826849 3.606196 3.450999 5.808480 5.769866 4.243248 5.678198 4.187516 4.606554 6.916644 5.361661 6.354909 4.864681 5.377207 5.960085 6.840824 5.526447 3.437926 6.259861 7.598105 8.194652 7.417646 9.797094 9.164756 9.903742 0.000000 7.200401 9.023310 6.328398 5.100904 5.750039 6.181214 4.994446 5.202762 7.281632 4.933695 4.146738 6.217560 8.480349 7.648088 2.635517 9.318027 2.187027 10.723707 1.103965 3.514045 4.478009 4.651783 6.362639 6.562630 5.646232 7.223422 5.844346 4.548305 7.891070 4.747863 5.966436 4.711665 4.607744 6.646285 7.121437 5.987423 2.315404 7.337857 8.491627 9.470311 8.866640 11.257917 10.763275 11.372953 1.790914 0.000000 7.394238 9.132416 6.746823 5.696285 6.532664 6.349540 5.923185 5.910048 7.946031 5.742295 4.634893 6.562235 8.560227 8.409204 3.252680 9.259688 2.182648 10.578924 1.108489 2.831627 5.306436 4.956048 7.326869 7.148167 5.966275 7.321772 5.729526 5.764008 8.612411 5.864801 6.700795 4.816587 5.119411 6.928663 7.513442 6.058580 3.455571 8.026256 9.368601 9.552275 8.641734 11.248333 10.490775 11.161411 1.777522 1.790952 0.000000 5.916500 8.056645 6.042963 4.905475 5.115770 6.280606 4.436883 3.690548 7.372758 3.788296 2.776095 3.522113 7.064195 8.372126 2.734033 7.179891 2.200122 8.562174 3.523115 1.102012 5.250576 3.924531 6.183027 5.184988 6.516711 7.240268 5.538046 4.945460 7.631229 4.606725 4.389690 2.056418 3.582350 3.989137 4.339911 2.628001 3.824770 8.430563 9.311746 7.221377 6.380771 9.364427 8.730637 8.837953 3.855298 4.369175 3.835458 0.000000 6.607760 8.500796 6.519299 5.530386 6.156272 6.335165 5.612354 5.155654 7.930353 5.187151 3.981253 5.197460 7.680591 8.747459 3.301460 7.970591 2.174008 9.256235 2.796001 1.108161 5.657071 4.498084 7.182931 6.380524 6.407372 7.258108 5.469363 5.923570 8.407667 5.790059 5.924517 3.532994 4.623955 5.532009 6.088778 4.374668 4.185848 8.579640 9.760852 8.228700 7.143044 10.086713 9.220940 9.625006 3.141548 3.816209 2.618351 1.787564 0.000000 4.840606 6.785861 4.771821 3.843105 4.564082 4.708629 4.309069 4.098567 6.199336 4.611625 3.891448 4.121593 5.954466 7.083032 3.254925 6.339471 2.170586 7.681816 2.842448 1.109094 4.123447 2.770026 5.603294 4.753955 4.906117 5.653545 3.893346 4.768954 6.661040 5.219172 5.452284 3.526953 4.843321 4.198517 5.158949 3.527952 4.144390 6.995784 8.097058 6.592743 5.605317 8.447146 7.702184 8.135233 2.663578 3.846271 3.223417 1.785228 1.777469 0.000000 0.4470373 0.1493392 0.1415955 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= 253 253 254 254 254 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14217 LenP2D= 43527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.55D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.550941041537 -852.648688574258 -0.097747532721 -852.957270458229 -0.308581883971 -851.393455082625 1.563815375604 -852.951170614189 -1.557715531564 -853.132200195168 -0.181029580978 -853.133242502312 -0.001042307144 -853.133901630667 -0.000659128355 -853.133974791288 -0.000073160621 -853.133981623117 -0.000006831829 -853.134157919857 -0.000176296740 -853.134158485781 -0.000000565924 -853.134158321351 0.000000164430 -853.134158676082 -0.000000354731 -853.134158692963 -0.000000016881 -853.134158694179 -0.000000001216 -853.134158694271 -0.000000000091 -853.134158694303 -0.000000000032 -853.134158694 18 8.498221804673e+02 -5.190873091519e+03 1.885006362627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 4160749568 MDV= 3584885064 LenX= 3584885064 LenY= 3584817023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69934246e-01 4.31427630e-01 -2.07283613e-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 48 49 50 8 8 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 1 1 1 1 1 1 1 -0.009204987 0.030895481 -0.003142029 0.021825697 -0.032461349 0.004410831 -0.014345631 -0.037902933 0.002408777 0.006389261 0.008747258 -0.001650117 -0.001713494 -0.000147845 0.005666088 -0.006033525 -0.017069233 -0.004288984 -0.001905481 -0.004507548 0.010043524 0.006359606 0.011654156 -0.003910111 -0.004463550 0.000300810 0.006787575 0.007471609 0.002215918 0.008621205 -0.006597996 -0.005316733 0.001175937 -0.002247165 0.000857265 -0.004933602 0.008062366 0.042442522 -0.008587364 -0.003570499 -0.007901265 0.001186113 -0.007240787 0.007684948 -0.003377517 0.006261477 -0.000887293 -0.000411283 0.002534081 -0.004708438 -0.000580889 0.006695328 -0.000397681 -0.000849965 -0.001366307 0.000754729 0.002271511 0.000373521 0.002148568 0.000434483 0.001372275 -0.004969599 0.001448232 -0.001428755 0.001083033 -0.006223781 0.003913515 -0.004353873 0.005283730 0.003807544 0.004290005 -0.004772311 -0.006485247 -0.002471920 0.000088215 0.005046720 0.001661696 0.004383887 -0.003701983 0.004836141 -0.003168138 -0.004690461 -0.004737059 0.005232837 0.001215873 0.009310145 0.000875222 -0.002404943 -0.003473636 0.005155267 -0.001462984 0.007353493 -0.002370349 0.003278368 -0.000293254 -0.007545125 -0.008301178 0.003624140 0.000815950 0.006270724 -0.002608217 0.001342069 -0.000669494 0.009010941 -0.000143676 -0.004904949 0.002952057 -0.007515961 -0.001752236 -0.002166393 0.007592891 0.000054324 -0.007983294 -0.004420148 0.002194960 -0.003391278 0.005937455 -0.006387606 0.005899613 0.002191273 -0.006885005 0.004952433 -0.002782081 0.003205064 -0.002445312 0.003846871 0.002393695 -0.003809661 -0.003257202 0.002739986 0.006103708 -0.001534477 0.007545650 -0.005294406 -0.001542966 -0.002386300 0.000112899 0.005461428 -0.001832596 -0.007333015 -0.005316906 -0.001493161 0.007320041 -0.000636533 -0.002469836 -0.004866731 -0.007183138 0.006934510 -0.004714036 -0.002516719 0.042442522 0.007956311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.156982159007 -853.156991822925 -0.000009663919 -853.156991829748 -0.000000006823 -853.156991839684 -0.000000009936 -853.156991851772 -0.000000012088 -853.156991852005 -0.000000000234 -853.156991852085 -0.000000000080 -853.156991852125 -0.000000000040 -853.156991852 8 8.485738902116e+02 -5.138971756631e+03 1.859844570252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 4160749568 MDV= 3584885064 LenX= 3584885064 LenY= 3584817023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793360 -18.752204 -10.020036 -9.972989 -9.910876 -9.907142 -9.901441 -9.897755 -9.897007 -9.894898 -9.892437 -9.890920 -9.888818 -9.886549 -9.885381 -9.885067 -9.883955 -9.883523 -9.883422 -9.883273 -0.993371 -0.920787 -0.752493 -0.739018 -0.721792 -0.704024 -0.690181 -0.668726 -0.654476 -0.618389 -0.614719 -0.606570 -0.596174 -0.567351 -0.548860 -0.526953 -0.514405 -0.460335 -0.457308 -0.453740 -0.441722 -0.423557 -0.421108 -0.408688 -0.402538 -0.399562 -0.395563 -0.392345 -0.379503 -0.372852 -0.371606 -0.365397 -0.363765 -0.347991 -0.344416 -0.341526 -0.338243 -0.334235 -0.332993 -0.328145 -0.322120 -0.318605 -0.316516 -0.313363 -0.305248 -0.301605 -0.301101 -0.294651 -0.291593 -0.278698 -0.274521 -0.270444 -0.250517 -0.235291 -0.212534 -0.195306 -0.192372 -0.038184 -0.032482 -0.007683 0.003947 0.056608 0.067833 0.078725 0.089941 0.094544 0.099802 0.104229 0.108722 0.114810 0.115222 0.122166 0.126618 0.128151 0.131250 0.134826 0.139366 0.143413 0.150092 0.154511 0.161374 0.162518 0.167376 0.169018 0.170184 0.172943 0.174443 0.179357 0.182905 0.183666 0.189229 0.192318 0.194269 0.196025 0.198758 0.200300 0.203736 0.206451 0.212115 0.219812 0.225802 0.229588 0.232733 0.236508 0.238778 0.257330 0.260380 0.267625 0.271141 0.274000 0.277848 0.277950 0.284549 0.290028 0.298455 0.308835 0.310761 0.318742 0.322054 0.324322 0.331677 0.339465 0.348633 0.357487 0.359360 0.367636 0.371303 0.376397 0.380688 0.382142 0.391599 0.393783 0.399337 0.408157 0.412148 0.420613 0.423137 0.433082 0.443544 0.451796 0.456258 0.469939 0.483334 0.489099 0.498818 0.503177 0.516054 0.521604 0.527701 0.534047 0.535796 0.551464 0.557541 0.564482 0.575784 0.590584 0.600912 0.614483 0.630492 0.643498 0.651218 0.661854 0.678198 0.721028 0.733568 0.753097 0.761875 0.777225 0.849114 0.856244 0.864422 0.876118 0.881513 0.886057 0.898517 0.907461 0.919230 0.931166 0.950792 0.968357 0.976113 0.987362 1.008378 1.016118 1.025801 1.032877 1.048771 1.067564 1.071419 1.082214 1.086193 1.094571 1.095221 1.103217 1.114003 1.120241 1.126417 1.135606 1.147688 1.153518 1.161447 1.173720 1.185648 1.206943 1.221257 1.224722 1.244197 1.280539 1.296786 1.314875 1.329905 1.340003 1.348561 1.374823 1.394712 1.417428 1.429840 1.488818 1.701032 1.794125 22.382305 22.397669 22.430842 22.464252 22.555691 22.573125 22.597857 22.619159 22.635144 22.638929 22.649754 22.652922 22.660547 22.682674 22.689961 22.710119 22.750972 22.765163 41.553121 41.564955 29.115307 29.116754 15.957402 15.960861 15.956489 15.955408 15.958124 15.957222 15.956413 15.956275 15.957871 15.957572 15.956967 15.955279 15.957701 15.956216 15.956305 15.955743 15.956539 15.955958 2.481451 2.783295 1.494840 1.415251 1.464086 1.455658 1.432507 1.494527 1.442437 1.349511 1.428282 1.453070 1.512032 1.473524 1.418279 1.437617 1.645145 1.282875 1.194866 1.304080 1.336885 1.123961 0.978026 1.393983 1.391073 1.186198 1.038934 1.188177 0.957660 1.584071 1.040136 1.164788 1.109065 1.279005 1.213365 1.102386 1.251046 1.015265 1.114165 1.218900 1.222440 1.158675 1.205932 1.246968 1.289072 1.203290 1.272233 1.332496 1.721803 1.517680 1.260994 1.419969 2.286205 1.435625 2.179197 1.213006 1.214537 2.205340 1.484268 1.436337 1.425678 2.103560 1.070848 1.046298 1.163157 1.048526 1.108406 1.031329 1.042327 1.062038 1.105849 0.961340 1.073979 1.033405 1.119100 1.098281 1.067221 0.987701 1.822707 1.122604 1.093365 1.241990 1.079461 1.164808 1.083507 1.055263 1.258232 1.104687 1.146447 1.206486 1.199867 1.068707 1.278328 1.149544 1.227725 1.359433 1.303831 1.183610 1.348099 1.391477 1.206041 1.282902 1.323753 1.403083 1.233364 1.604698 1.430796 1.558723 1.420178 1.305179 1.393905 1.307968 1.376435 1.364185 1.652136 1.522109 1.411592 1.336893 1.438992 1.573798 1.478924 1.860959 1.721226 1.719776 1.665442 1.896867 1.717760 1.655196 1.897792 2.338258 2.456189 2.027631 1.706922 1.849314 1.584555 1.820741 1.946533 1.848978 2.095838 2.091041 1.990610 1.812990 2.130584 1.999098 2.218297 2.343429 2.614307 1.998045 2.176744 1.913938 2.291556 2.136793 2.023258 1.858947 1.839509 1.940650 2.452758 2.300339 2.026361 2.392852 2.503178 2.246541 2.354099 2.234822 2.543021 2.215910 2.038262 2.421472 2.842532 2.916047 2.803492 2.713556 2.793038 2.930489 3.018559 2.989484 3.004700 3.040981 2.978328 3.052661 2.985640 3.076436 2.958268 2.924185 3.033148 2.775634 2.859875 2.883204 2.501076 2.665964 2.696679 2.648178 2.623647 2.651800 2.696679 2.641012 2.661131 2.646375 2.617118 2.725138 2.723211 2.748198 2.662165 2.703235 2.789497 2.694527 2.884033 2.734610 2.680459 2.691840 2.653954 2.854248 2.750483 2.871806 2.957816 2.853865 2.959898 2.938348 5.181690 5.360359 57.408470 57.408586 57.403691 57.401129 57.411044 57.405376 57.405160 57.389091 57.394847 57.386780 57.393713 57.380202 57.398936 57.383158 57.385707 57.397650 57.395715 57.397236 105.843698 105.844307 8.485738902116D+02 PT15429.800S 2017-06-13T08:16:24.000+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 48 49 50 O O 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 H H H H H H H -0.271801 -0.218343 0.344302 -0.461908 -0.516150 -0.823391 -0.330584 0.442577 -0.095761 -0.558619 -0.482085 -0.863500 0.295128 -0.588398 -0.304012 -0.509135 0.404042 -0.669020 -0.796281 -0.801541 0.229273 0.218098 0.223257 0.238571 0.219365 0.288382 0.228730 0.223186 0.236427 0.223025 0.206931 0.212347 0.216345 0.248388 0.231760 0.220385 0.222190 0.223448 0.216320 0.238228 0.238263 0.228597 0.227761 0.216000 0.213000 0.229704 0.216924 0.228709 0.223117 0.217748 0.00000 -9.90714 -9.90144 -9.89775 -9.89701 -9.89490 -9.89244 -9.89092 -9.88882 -9.88655 -9.88538 -9.88507 -9.88395 -9.88352 -9.88342 -9.88327 -0.99337 -0.92079 -0.75249 -0.73902 -0.72179 -0.70402 -0.69018 -0.66873 -0.65448 -0.61839 -0.61472 -0.60657 -0.59617 -0.56735 -0.54886 -0.52695 -0.51440 -0.46034 -0.45731 -0.45374 -0.44172 -0.42356 -0.42111 -0.40869 -0.40254 -0.39956 -0.39556 -0.39235 -0.37950 -0.37285 -0.37161 -0.36540 -0.36377 -0.34799 -0.34442 -0.34153 -0.33824 -0.33424 -0.33299 -0.32814 -0.32212 -0.31861 -0.31652 -0.31336 -0.30525 -0.30161 -0.30110 -0.29465 -0.29159 -0.27870 -0.27452 -0.27044 -0.25052 -0.23529 -0.21253 -0.19531 -0.19237 -0.03818 -0.03248 -0.00768 0.00395 0.05661 0.06783 0.07873 0.08994 0.09454 0.09980 0.10423 0.10872 0.11481 0.11522 0.12217 0.12662 0.12815 0.13125 0.13483 0.13937 0.14341 0.15009 0.15451 0.16137 0.16252 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1.28054 1.29679 1.31487 1.32991 1.34000 1.34856 1.37482 1.39471 1.41743 1.42984 1.48882 1.70103 1.79412 22.38230 22.39767 22.43084 22.46425 22.55569 22.57312 22.59786 22.61916 22.63514 22.63893 22.64975 22.65292 22.66055 22.68267 22.68996 22.71012 22.75097 22.76516 41.55312 41.56496 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 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-0.000005589 -0.000002758 0.000006000 -0.000006313 0.000003006 -0.000003389 0.000002881 -0.000004040 -0.000002921 0.000005643 0.000002101 -0.000003649 -0.000001803 0.000001490 0.000004619 -0.000001170 0.000001392 -0.000004962 -0.000001367 0.000005353 -0.000004089 0.000002148 248.19139999999987 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000081573 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15987.inp" -scrdir="/scratch/" chk=000081573-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081573 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000059 0.066616 0.024487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.403266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.3963036813 260 600 260 77 77 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 50 50 50 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 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347545 0.000000 1.530124 2.901329 0.000000 2.399303 4.367026 1.555228 0.000000 2.950857 5.050013 2.631649 1.553518 0.000000 2.500544 3.083432 1.539634 2.541339 3.965482 0.000000 4.288390 6.496967 3.949620 2.528016 1.516070 5.064500 0.000000 4.937888 7.257511 4.915587 3.522421 2.588565 5.957093 1.364908 0.000000 2.473786 3.025562 1.521555 2.544054 3.064309 2.576170 4.481316 5.631483 0.000000 6.403087 8.725472 6.256482 4.767069 3.963487 7.166671 2.508591 1.525119 6.965570 0.000000 6.913081 9.230384 6.749998 5.259706 4.870736 7.374290 3.530519 2.592305 7.698196 1.568948 0.000000 4.704354 7.005119 5.143468 4.024321 3.149968 6.192256 2.549883 1.519268 5.990236 2.573905 3.275878 0.000000 1.398106 1.250950 2.543043 3.742739 4.254729 3.093432 5.639957 6.251073 3.040226 7.737983 8.247192 5.857556 0.000000 3.708792 3.684892 2.563087 3.514936 4.161000 3.015632 5.439415 6.688392 1.353822 7.911455 8.611367 7.210108 4.071953 0.000000 6.702673 8.907877 6.273355 4.792938 4.812597 6.645385 3.624202 3.192199 7.276148 2.567411 1.514260 4.096902 8.060468 8.030094 0.000000 2.387588 2.475684 3.846307 4.734790 4.947012 4.454423 6.189311 6.517405 4.398270 8.003281 8.505724 5.777444 1.525571 5.517084 8.545904 0.000000 6.239681 8.318115 5.809085 4.489519 4.915862 5.902982 4.070704 3.809602 6.990693 3.638344 2.593379 4.457793 7.529923 7.718157 1.364190 8.059235 0.000000 3.764807 2.883664 5.088408 6.160854 6.428184 5.474609 7.711437 8.046654 5.449426 9.531138 10.017050 7.254522 2.551860 6.381992 10.046947 1.538758 9.499826 0.000000 6.624061 8.457251 5.910923 4.749934 5.512009 5.687321 4.874529 4.967897 7.040247 4.875077 3.966576 5.754812 7.862452 7.529368 2.510679 8.611164 1.521396 9.989440 0.000000 5.800991 7.837090 5.701016 4.592612 5.095679 5.724144 4.511503 4.066088 7.061951 4.206764 3.173363 4.182122 6.966113 7.935536 2.555479 7.287465 1.518787 8.657772 2.555394 0.000000 3.373152 5.058157 2.162111 1.107416 2.188532 2.745156 2.777928 3.913598 2.831668 4.913157 5.336553 4.728924 4.630523 3.413196 4.627701 5.752157 4.346843 7.124954 4.317880 4.767149 0.000000 2.589123 4.687536 2.169182 1.107293 2.178693 2.718245 2.731280 3.346695 3.480506 4.519587 4.725169 3.653244 3.929473 4.458641 4.226543 4.724191 3.721458 6.174470 4.097776 3.590264 1.782901 0.000000 3.411075 5.166418 2.894076 2.182850 1.107964 4.305358 2.152712 3.361528 2.739547 4.607553 5.676831 4.038685 4.551019 3.675979 5.603152 5.359573 5.803503 6.744738 6.269279 6.126160 2.511263 3.089974 0.000000 2.546546 4.699744 2.832901 2.175077 1.103740 4.239656 2.180891 2.783961 3.321001 4.293217 5.213848 2.783401 3.732341 4.589745 5.376552 4.140561 5.436885 5.631602 6.192445 5.336655 3.089769 2.541187 1.779103 0.000000 3.460290 4.041100 2.180578 2.771581 4.250629 1.104855 5.177725 6.173061 2.904270 7.236088 7.394471 6.648214 4.147158 2.955909 6.491836 5.536493 5.758423 6.558870 5.297205 5.827779 2.512896 3.041661 4.486406 4.770324 0.000000 2.831861 2.478706 2.191063 3.508853 4.805993 1.100713 6.028499 6.928672 2.799884 8.195841 8.438848 7.059789 2.903286 3.018567 7.738040 4.322691 6.969021 5.068333 6.720336 6.705897 3.753339 3.740788 5.026856 4.951330 1.795442 0.000000 2.670300 3.531529 2.176340 2.774360 4.225848 1.104233 5.144577 5.823472 3.511617 6.976463 6.983487 5.917752 3.307554 4.100908 6.245037 4.417404 5.350274 5.469547 5.184569 4.960486 3.099694 2.487481 4.807105 4.404159 1.784645 1.797602 0.000000 5.044244 7.130328 4.405621 2.955498 2.218014 5.398323 1.101983 2.109914 4.776321 2.660446 3.638035 3.523344 6.401122 5.507154 3.493337 7.105675 4.084963 8.610320 4.670303 4.866779 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8.894606 2.177163 8.102038 2.776051 9.571930 4.284385 2.785373 5.683640 4.730431 6.012154 5.222467 7.552979 8.417394 6.881180 4.300897 7.939051 3.099689 2.553186 0.000000 8.013887 10.334339 7.829100 6.320204 5.873234 8.445101 4.459305 3.509752 8.730907 2.176171 1.109772 4.169887 9.348162 9.606911 2.149864 9.579478 3.325194 11.087139 4.576689 3.994132 6.327209 5.818483 6.605820 6.230166 8.414168 9.518230 8.056503 4.429052 8.785971 2.532169 2.404343 1.771834 0.000000 3.761584 6.005152 4.414541 3.553765 2.733864 5.528281 2.717032 2.196220 5.253410 3.534830 4.231673 1.101934 4.830360 6.541744 4.825137 4.692397 4.959619 6.167396 6.113781 4.531982 4.444712 3.252159 3.631271 2.051599 6.121067 6.297285 5.297316 3.808299 4.953257 4.344077 3.793170 3.885954 5.195096 0.000000 5.519497 7.746282 6.051505 4.989426 3.911563 7.193473 3.266178 2.172630 6.755746 2.860055 3.738972 1.108400 6.575267 7.989269 4.826382 6.334314 5.363417 7.745228 6.719426 5.118723 5.688999 4.719522 4.633098 3.446761 7.672443 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3.115420 8.154372 9.190707 9.112902 9.807674 7.100278 8.586073 8.227889 8.094688 0.000000 4.549253 4.319881 3.551531 4.410615 4.792246 4.102540 6.042946 7.325995 2.135224 8.526331 9.352904 7.885134 4.786110 1.095288 8.833162 6.151591 8.628397 6.907090 8.455905 8.914249 4.282887 5.420213 4.095966 5.196979 4.018952 4.013304 5.188557 6.044425 2.458290 8.337501 9.292425 9.689999 10.313152 7.221554 8.572976 8.597962 8.829096 1.863614 0.000000 2.627433 3.151254 4.081909 4.759908 4.615426 5.007367 5.814923 6.088794 4.456788 7.585115 8.251449 5.294198 2.140896 5.665942 8.454329 1.107516 8.139869 2.194983 8.825189 7.447885 5.816311 4.850770 4.955278 3.674443 6.030732 5.009389 5.057332 6.772509 4.011759 8.189791 7.918071 7.874173 9.291514 4.193312 5.701637 5.724285 9.147321 6.336676 6.190942 0.000000 2.571719 3.190406 4.049627 4.701709 4.992910 4.513861 6.056620 6.204843 4.923245 7.623086 7.956923 5.339455 2.143120 6.090494 8.013631 1.106574 7.453911 2.199001 8.073415 6.532455 5.744452 4.434077 5.611122 4.185375 5.595384 4.535740 4.208644 7.019203 4.852278 8.325471 8.060132 7.447514 9.020410 4.309156 5.945275 5.439682 8.812805 6.496190 6.843141 1.763410 0.000000 4.109802 2.818047 5.282986 6.470016 6.666200 5.751463 8.039594 8.500286 5.331994 10.014227 10.624304 7.812678 2.811103 6.140924 10.642780 2.190819 10.157454 1.103212 10.597577 9.431072 7.378361 6.661241 6.804809 5.909477 6.782136 5.240561 5.946040 8.882155 5.052082 10.544663 10.423723 10.261975 11.696205 6.711809 8.263987 8.188856 11.290316 6.687484 6.508439 2.564383 3.115926 0.000000 4.086354 2.882875 5.274159 6.440059 6.944511 5.343117 8.225408 8.589073 5.747995 10.047606 10.399763 7.844457 2.827183 6.557569 10.300788 2.192033 9.620386 1.103487 9.986495 8.726388 7.336317 6.373138 7.310818 6.249228 6.414897 4.807817 5.254338 9.082862 5.761874 10.657429 10.535106 9.938139 11.484157 6.786059 8.433816 7.990810 11.027804 6.861510 7.155738 3.114262 2.562253 1.776955 0.000000 4.566014 3.974144 5.987681 6.916265 7.043901 6.437164 8.229295 8.408352 6.398768 9.860265 10.336736 7.449739 3.504356 7.398544 10.498556 2.183978 9.989150 1.104471 10.598958 9.051182 7.934577 6.848103 7.414024 6.144733 7.533670 6.102699 6.336534 9.193875 6.122517 10.551906 10.167579 9.803892 11.373834 6.381822 7.823892 7.650665 11.281552 7.905819 7.905129 2.528424 2.541553 1.792875 1.791894 0.000000 5.858864 7.535612 5.054656 4.069664 5.082789 4.671929 4.746306 5.066885 6.203035 5.289651 4.613312 5.798776 7.037673 6.632649 3.241456 7.895997 2.178985 9.224383 1.109159 2.826849 3.606197 3.450999 5.808481 5.769867 4.243248 5.678198 4.187516 4.606554 6.916644 5.361662 6.354910 4.864681 5.377207 5.960085 6.840824 5.526447 3.437926 6.259861 7.598105 8.194652 7.417646 9.797094 9.164755 9.903741 0.000000 7.200402 9.023310 6.328399 5.100905 5.750039 6.181214 4.994446 5.202762 7.281633 4.933695 4.146738 6.217560 8.480349 7.648089 2.635517 9.318027 2.187027 10.723707 1.103965 3.514046 4.478009 4.651783 6.362640 6.562631 5.646232 7.223422 5.844347 4.548305 7.891070 4.747863 5.966436 4.711665 4.607744 6.646286 7.121437 5.987423 2.315404 7.337857 8.491627 9.470312 8.866640 11.257917 10.763275 11.372953 1.790915 0.000000 7.394238 9.132416 6.746823 5.696285 6.532664 6.349540 5.923185 5.910048 7.946031 5.742295 4.634894 6.562235 8.560227 8.409204 3.252680 9.259688 2.182647 10.578924 1.108489 2.831627 5.306436 4.956047 7.326870 7.148167 5.966275 7.321772 5.729526 5.764008 8.612411 5.864801 6.700795 4.816587 5.119411 6.928663 7.513442 6.058580 3.455571 8.026257 9.368601 9.552275 8.641734 11.248333 10.490775 11.161411 1.777522 1.790952 0.000000 5.916501 8.056644 6.042963 4.905476 5.115771 6.280606 4.436884 3.690549 7.372759 3.788296 2.776095 3.522113 7.064195 8.372126 2.734033 7.179891 2.200122 8.562174 3.523115 1.102012 5.250576 3.924531 6.183028 5.184989 6.516711 7.240268 5.538047 4.945460 7.631229 4.606726 4.389690 2.056419 3.582350 3.989137 4.339911 2.628001 3.824770 8.430563 9.311747 7.221378 6.380772 9.364427 8.730637 8.837953 3.855299 4.369176 3.835458 0.000000 6.607761 8.500796 6.519300 5.530386 6.156272 6.335164 5.612354 5.155654 7.930353 5.187150 3.981254 5.197460 7.680591 8.747459 3.301460 7.970590 2.174007 9.256235 2.796000 1.108161 5.657071 4.498083 7.182931 6.380524 6.407371 7.258108 5.469363 5.923569 8.407667 5.790059 5.924516 3.532994 4.623954 5.532009 6.088778 4.374668 4.185847 8.579640 9.760852 8.228701 7.143045 10.086713 9.220940 9.625006 3.141548 3.816209 2.618351 1.787564 0.000000 4.840607 6.785861 4.771822 3.843105 4.564082 4.708630 4.309070 4.098566 6.199336 4.611624 3.891448 4.121593 5.954466 7.083033 3.254925 6.339471 2.170585 7.681817 2.842449 1.109093 4.123448 2.770026 5.603294 4.753955 4.906118 5.653545 3.893347 4.768954 6.661040 5.219172 5.452284 3.526952 4.843321 4.198517 5.158948 3.527952 4.144390 6.995784 8.097059 6.592743 5.605317 8.447146 7.702184 8.135233 2.663578 3.846271 3.223418 1.785227 1.777469 0.000000 C18H30O2 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 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,14,19,20,12,6,16,9,11,5,15,10,7,4,17,8,13,3,2,1/E:(3,4)/CRV:2.3,8.3,11.3,13.3,15.3,16.3,17.3,19.1/rA:50OO1CCCCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s7;s3;s8;s10;s8;s1s2;s9;s11;s13;s15;s16;s17;s17;s4;s4;s5;s5;s6;s6;s6;s7;s9;s10;s10;s11;s11;s12;s12;s12;s15;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4470373 0.1493392 0.1415955 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= 16290 NPrTT= 80710 LenC2= 14217 LenP2D= 43527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.55D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.605208664938 -852.662640327181 -0.057431662243 -852.941509368049 -0.278869040868 -851.707817483996 1.233691884054 -853.035707817428 -1.327890333432 -853.153234164898 -0.117526347471 -853.156195335361 -0.002961170463 -853.156821268171 -0.000625932809 -853.156874767198 -0.000053499027 -853.156881574436 -0.000006807239 -853.156946320384 -0.000064745948 -853.156946383010 -0.000000062626 -853.156946575070 -0.000000192060 -853.156946765417 -0.000000190346 -853.156946796013 -0.000000030596 -853.156946798086 -0.000000002074 -853.156946798216 -0.000000000130 -853.156946798230 -0.000000000014 -853.156946798 18 8.485741044350e+02 -5.138972436382e+03 1.859845081467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754605. IVT= 225530 IEndB= 225530 NGot= 4160749568 MDV= 3584884624 LenX= 3584884624 LenY= 3584816583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543538. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.41D+02 5.23D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.62D+01 3.25D+00. 150 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.42D-01 3.78D-02. 150 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.23D-05 5.19D-04. 63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.51D-09 5.08D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.26D-13 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.873 16.339 210.194 5.158 -5.022 179.829 334.219 56.701 364.296 12.975 -16.064 302.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3570.800S 2017-06-13T08:24:00.000+02:00 -18.79335 -18.75220 -10.02002 -9.97299 -9.91087 -9.90713 -9.90143 -9.89774 -9.89700 -9.89489 -9.89244 -9.89092 -9.88881 -9.88655 -9.88538 -9.88507 -9.88395 -9.88351 -9.88342 -9.88328 -0.99337 -0.92078 -0.75249 -0.73902 -0.72179 -0.70402 -0.69018 -0.66872 -0.65447 -0.61839 -0.61472 -0.60657 -0.59617 -0.56735 -0.54885 -0.52695 -0.51440 -0.46033 -0.45731 -0.45374 -0.44172 -0.42355 -0.42111 -0.40868 -0.40253 -0.39956 -0.39556 -0.39234 -0.37950 -0.37285 -0.37161 -0.36539 -0.36376 -0.34799 -0.34442 -0.34153 -0.33824 -0.33424 -0.33299 -0.32814 -0.32212 -0.31861 -0.31651 -0.31336 -0.30525 -0.30160 -0.30110 -0.29465 -0.29159 -0.27869 -0.27452 -0.27044 -0.25051 -0.23528 -0.21253 -0.19531 -0.19236 -0.03817 -0.03248 -0.00768 0.00395 0.05661 0.06785 0.07873 0.08995 0.09454 0.09980 0.10422 0.10872 0.11482 0.11522 0.12218 0.12663 0.12815 0.13125 0.13483 0.13938 0.14341 0.15009 0.15453 0.16138 0.16252 0.16738 0.16902 0.17019 0.17294 0.17446 0.17937 0.18290 0.18367 0.18923 0.19233 0.19427 0.19603 0.19876 0.20031 0.20374 0.20646 0.21212 0.21981 0.22582 0.22959 0.23274 0.23652 0.23878 0.25734 0.26040 0.26763 0.27115 0.27400 0.27785 0.27795 0.28457 0.29004 0.29846 0.30883 0.31077 0.31876 0.32208 0.32438 0.33170 0.33947 0.34864 0.35750 0.35935 0.36762 0.37132 0.37642 0.38070 0.38214 0.39161 0.39379 0.39934 0.40816 0.41215 0.42062 0.42315 0.43309 0.44356 0.45180 0.45626 0.46995 0.48339 0.48909 0.49885 0.50318 0.51607 0.52162 0.52769 0.53405 0.53579 0.55146 0.55754 0.56449 0.57579 0.59063 0.60092 0.61448 0.63054 0.64350 0.65122 0.66186 0.67819 0.72097 0.73353 0.75307 0.76189 0.77724 0.84912 0.85626 0.86443 0.87614 0.88150 0.88606 0.89852 0.90746 0.91923 0.93117 0.95079 0.96835 0.97611 0.98736 1.00838 1.01612 1.02580 1.03288 1.04877 1.06757 1.07142 1.08222 1.08620 1.09457 1.09523 1.10322 1.11400 1.12024 1.12642 1.13561 1.14769 1.15352 1.16145 1.17372 1.18565 1.20695 1.22127 1.22473 1.24419 1.28054 1.29678 1.31487 1.32991 1.34001 1.34856 1.37483 1.39471 1.41745 1.42986 1.48880 1.70105 1.79411 22.38231 22.39767 22.43085 22.46426 22.55570 22.57312 22.59786 22.61916 22.63515 22.63892 22.64976 22.65292 22.66055 22.68268 22.68996 22.71013 22.75097 22.76517 41.55312 41.56497 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 48 49 50 O O 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 H H H H H H H -0.314151 -0.243074 0.321867 -0.429206 -0.482682 -0.773407 -0.323913 0.441845 -0.064801 -0.532166 -0.471433 -0.837203 0.293099 -0.582372 -0.285935 -0.492879 0.399441 -0.659481 -0.788504 -0.789633 0.211779 0.222513 0.213257 0.225888 0.213272 0.273770 0.223263 0.211303 0.231389 0.214426 0.192451 0.202957 0.206049 0.234313 0.223592 0.219330 0.208205 0.219627 0.211983 0.236947 0.238311 0.231071 0.226817 0.212408 0.212691 0.226779 0.215413 0.221492 0.217528 0.215763 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 C C C C C C C C C C C C C C C C C C -0.314151 -0.243074 0.321867 0.005087 -0.043537 -0.063102 -0.112610 0.441845 0.166588 -0.125290 -0.062427 -0.159968 0.293099 -0.150761 -0.077730 -0.017621 0.399441 0.010816 -0.133622 -0.134850 0.00000 -6.91478745e-01 -2.96789907e-01 1.04723428e-01 2.18873291e+02 1.63391145e+01 2.10194201e+02 5.15764671e+00 -5.02226428e+00 1.79828645e+02 -22.4753 -8.1391 -5.5854 -0.0006 -0.0005 -0.0004 3.0354 8.6568 13.6913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.7843 7.8787 13.2696 18.4157 20.3822 34.7832 45.8970 54.1656 73.5941 78.9884 88.5092 104.6022 112.1364 134.7698 149.5168 180.2332 184.1758 188.9556 223.3677 231.2342 243.9663 275.5614 285.3137 291.4264 296.3312 315.4532 333.6545 351.9832 365.2224 390.5382 404.2587 438.0957 442.0847 470.5763 498.7768 518.2710 542.3582 549.9253 565.6299 629.5729 697.9920 710.9873 729.4326 761.5433 787.6698 793.7447 826.0947 834.7426 852.4953 855.4685 887.7878 924.3642 928.2761 937.9970 947.3597 975.6400 979.2402 986.2529 993.5783 1001.4246 1009.5489 1014.6066 1037.7643 1040.2815 1050.7081 1068.3024 1079.1079 1081.1912 1082.4788 1101.1262 1120.7879 1128.1958 1150.5548 1170.2042 1187.9271 1202.9396 1207.2404 1231.9902 1239.0554 1242.1879 1277.8545 1293.2539 1295.0755 1297.0318 1325.9782 1332.0467 1340.5706 1357.5424 1365.7536 1379.3608 1386.9059 1392.4310 1396.4373 1398.0858 1422.3105 1442.1673 1444.3817 1454.2157 1455.8173 1459.3809 1464.8590 1469.1485 1470.2097 1470.7531 1471.4155 1473.2578 1480.0379 1480.1605 1483.5167 1489.6708 1642.4042 1657.4700 1687.4703 1697.9191 2953.1556 2957.8214 2960.3431 2962.9305 2974.6828 2980.4744 2987.7100 2995.4072 2995.6620 2999.3770 3023.0084 3023.8018 3027.2174 3029.4929 3038.4571 3042.6084 3043.8207 3059.1970 3066.5958 3076.7377 3078.0781 3085.4269 3092.1260 3092.6562 3094.8361 3095.0778 3102.9343 3109.1656 3119.6308 3203.8170 2.3431 3.4094 3.4117 1.8267 3.7655 2.8922 4.2620 2.8698 3.1944 3.1993 3.6247 1.2496 1.1685 2.2181 3.0635 2.0197 1.3441 1.3837 2.2932 1.1313 3.4139 2.0858 2.6985 3.1641 2.4532 2.3486 3.2250 3.1288 2.5261 2.3107 2.3789 2.6125 2.6966 2.2260 2.5379 2.6038 2.5081 2.4841 2.7198 3.0938 2.3200 4.2117 1.9770 1.9798 2.5395 1.3553 1.8946 1.3359 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