Gaussian 09 GINC-KIMIK2019 CBGUSER 000271860 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29871.inp" -scrdir="/scratch/" chk=000271860.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271860 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 11 14 11 12 47 12 16 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 16 18 19 16 37 38 17 20 21 22 23 20 39 21 40 41 42 24 43 25 44 26 45 26 46 48 1.3911 1.4422 1.2056 1.3807 0.9935 1.207 1.2087 1.5333 1.5331 1.1081 1.1078 1.5319 1.1087 1.1113 1.5325 1.1092 1.1109 1.4994 1.1122 1.1151 1.4981 1.1134 1.113 1.4921 1.4025 1.4047 1.5279 1.1091 1.106 1.4802 1.4053 1.4039 1.4037 1.4037 1.395 1.09 1.3949 1.0942 1.0898 1.0899 1.3972 1.089 1.3972 1.0894 1.3987 1.0891 1.3987 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 1 1 2 3 3 4 16 16 18 1 1 1 16 16 37 17 17 20 5 5 13 15 15 22 13 13 20 13 13 21 15 15 18 15 15 19 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 14 47 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 2 9 9 4 10 10 18 19 19 16 37 38 37 38 38 20 21 21 13 14 14 22 23 23 20 39 39 21 40 40 18 41 41 19 42 42 24 43 43 25 44 44 26 45 45 26 46 46 25 48 48 117.3435 112.844 110.9074 109.9015 109.9852 110.0167 110.0208 105.8893 111.1031 110.2504 110.3136 109.8803 109.617 105.5286 111.152 110.2349 110.3848 109.8276 109.7059 105.3784 111.1018 111.1989 110.9546 110.5156 107.8201 105.0357 111.1171 110.8162 111.0099 108.6113 110.1159 104.9748 121.275 107.6487 131.0702 119.4356 109.3608 131.199 122.4987 117.8817 119.6124 108.5565 110.2837 103.02 111.6562 112.3655 110.6006 120.1014 120.1932 119.705 122.6025 121.5167 115.8669 120.1016 120.0524 119.846 120.1482 120.6634 119.1837 120.3569 119.2585 120.3839 120.1978 119.7415 120.0576 119.9743 119.9415 120.0841 119.9236 119.9778 120.0971 119.9231 119.9636 120.1118 120.1807 119.8499 119.9694 120.1815 119.8388 119.9797 119.9443 120.0301 120.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 47 47 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 18 18 19 19 16 16 19 19 16 16 18 18 1 1 37 37 38 38 20 20 21 21 17 17 21 21 17 17 20 20 15 15 23 23 15 15 22 22 13 13 39 39 13 13 40 40 17 17 43 43 17 17 44 44 22 22 45 45 23 23 46 46 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 14 14 14 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 9 16 37 38 4 10 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 1 2 1 2 1 2 3 4 3 4 3 4 5 14 5 14 20 39 20 39 21 40 21 40 5 13 5 13 5 13 22 23 22 23 18 41 18 41 19 42 19 42 24 43 24 43 25 44 25 44 15 41 15 41 15 42 15 42 26 45 26 45 26 46 26 46 25 48 25 48 24 48 24 48 9.9939 -170.8089 89.5755 -33.0454 -151.1104 0.1715 -179.1289 -178.6631 -56.5971 59.5611 59.4671 -178.4669 -62.3087 -56.7317 65.3343 -178.5075 -178.6614 -56.6397 59.3682 -56.859 65.1627 -178.8294 59.4279 -178.5504 -62.5424 -174.022 62.433 -54.0855 63.6971 -59.8479 -176.3664 -51.841 -175.386 68.0956 -174.6052 -53.7517 62.4888 63.1367 -176.0098 -59.7693 -52.241 68.6125 -175.147 -146.8255 32.2643 -22.8907 156.1991 91.3916 -89.5185 -156.0489 24.7609 81.8082 -97.382 -32.6296 148.1802 -155.6301 25.7092 23.3855 -155.2753 179.7221 0.5129 0.723 -178.4862 -179.9147 -0.2236 -0.8697 178.8214 -12.0364 166.6401 109.7492 -71.5742 -125.3089 53.3677 -57.423 122.5751 122.7871 -57.2149 179.9212 -0.7188 -0.2878 179.0722 179.9336 -0.1781 0.1428 -179.9689 -179.8752 -0.3189 0.1268 179.6831 -179.879 -0.3245 0.119 179.6735 -0.1475 -179.5055 179.0734 -0.2846 0.4372 -179.4509 -179.2504 0.8615 -0.2481 179.7573 -179.8039 0.2015 -0.2446 179.7585 -179.7984 0.2047 0.1233 -179.8748 -179.8821 0.1198 0.1239 -179.878 -179.8792 0.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 13019 LenP2D= 40297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.75D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00057 0.00224 0.00332 0.00336 0.00344 0.00391 0.00604 0.00983 0.01006 0.01664 0.01731 0.01778 0.01959 0.02031 0.02047 0.02058 0.02076 0.02089 0.02094 0.02100 0.02105 0.02106 0.02110 0.02112 0.02115 0.02117 0.02133 0.02164 0.02543 0.03372 0.03511 0.03535 0.03572 0.03664 0.03780 0.04449 0.04534 0.04807 0.04807 0.04837 0.05239 0.05278 0.05966 0.07246 0.08256 0.08259 0.08303 0.09685 0.09742 0.11552 0.12123 0.12162 0.12191 0.13241 0.13301 0.13744 0.15520 0.15906 0.15991 0.15993 0.15999 0.16000 0.16002 0.16011 0.16033 0.16228 0.21706 0.21891 0.21951 0.21982 0.21990 0.22003 0.22009 0.22105 0.22411 0.23035 0.23485 0.23773 0.24443 0.24943 0.24985 0.25006 0.25013 0.25090 0.25128 0.25519 0.26284 0.27148 0.29127 0.29182 0.29212 0.29682 0.30359 0.32096 0.32224 0.32281 0.32341 0.32460 0.32477 0.32518 0.32670 0.32692 0.32712 0.32764 0.32825 0.32856 0.33044 0.33691 0.34330 0.34823 0.34829 0.34854 0.34894 0.34915 0.34927 0.34955 0.35040 0.37215 0.39725 0.41478 0.41618 0.41698 0.44230 0.44978 0.45240 0.45307 0.45573 0.45833 0.45890 0.46197 0.46874 0.47819 0.48925 0.49503 0.86149 1.01048 1.01696 RFO step: Lambda=-6.28640626D-08. 1 2 3 0.00234492 0.00000412 0.00000000 0.00000253 0.00000007 0.00000007 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 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 2.66599 2.76921 2.36075 2.65882 1.88204 2.36201 2.38463 2.91755 2.91821 2.09833 2.09874 2.91407 2.09355 2.09017 2.91052 2.09170 2.09120 2.86237 2.08871 2.09667 2.86473 2.09508 2.09258 2.82515 2.68710 2.68716 2.91700 2.09323 2.08306 2.81474 2.69005 2.69390 2.68936 2.68916 2.65813 2.06993 2.65276 2.06936 2.06958 2.06971 2.66561 2.07101 2.66566 2.07062 2.67287 2.07039 2.67276 2.07034 2.07011 2.01446 1.90250 1.96337 1.90771 1.91157 1.91256 1.90954 1.85600 1.95714 1.91329 1.92173 1.91042 1.90487 1.85349 1.95615 1.91694 1.91865 1.91022 1.90918 1.84965 1.97497 1.95124 1.92401 1.89898 1.85882 1.84936 1.97684 1.93606 1.94348 1.87625 1.88385 1.84082 2.13838 1.92340 2.22139 2.12342 1.93558 2.22418 2.14420 2.07036 2.06862 1.93467 1.92201 1.83892 1.90745 1.93975 1.92036 2.11171 2.11417 2.05731 2.13177 2.10096 2.05043 2.11104 2.10965 2.06249 2.10453 2.10602 2.07250 2.10727 2.06076 2.11513 2.11496 2.08456 2.08308 2.11367 2.08533 2.08375 2.11077 2.08883 2.08303 2.11062 2.08861 2.08340 2.09886 2.08940 2.09489 2.09905 2.08917 2.09491 2.08458 2.09931 2.09929 0.16437 -2.98232 1.40506 -0.70790 -2.77814 0.00376 -3.13287 -3.10990 -0.98421 1.04874 1.04461 -3.11289 -1.07993 -0.98235 1.14334 -3.10689 -3.13165 -1.00432 1.02433 -1.00573 1.12160 -3.13293 1.02283 -3.13302 -1.10437 -3.05567 1.07600 -0.97626 1.10019 -1.05132 -3.10358 -0.92151 -3.07302 1.15790 -3.10793 -0.99626 1.04820 1.04408 -3.12743 -1.08297 -0.97532 1.13634 -3.10237 -2.76290 0.37328 -0.58282 2.55336 1.40368 -1.74332 -3.06750 0.07941 1.07058 -2.06570 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-0.00110 -0.00066 -0.00071 -0.00054 -0.00064 -0.00069 -0.00052 -0.00063 -0.00068 -0.00051 0.00013 0.00012 0.00013 0.00005 0.00004 0.00005 0.00010 0.00009 0.00010 0.00066 0.00035 0.00020 0.00071 0.00040 0.00025 0.00058 0.00027 0.00012 -0.00087 -0.00017 -0.00015 -0.00084 -0.00014 -0.00012 -0.00087 -0.00017 -0.00015 0.00510 0.00517 0.00537 0.00544 0.00575 0.00581 -0.00550 -0.00595 -0.00617 -0.00662 -0.00621 -0.00666 -0.00064 -0.00033 -0.00063 -0.00032 0.00004 0.00004 0.00003 0.00003 -0.00007 -0.00007 -0.00006 -0.00006 0.00160 0.00129 0.00209 0.00178 0.00185 0.00155 -0.00137 -0.00107 -0.00099 -0.00069 0.00016 0.00023 -0.00021 -0.00014 -0.00019 -0.00007 0.00017 0.00030 0.00014 0.00020 -0.00015 -0.00009 -0.00020 -0.00007 0.00009 0.00022 0.00011 0.00004 0.00011 0.00003 -0.00004 -0.00017 -0.00005 -0.00017 0.00008 0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00010 -0.00011 0.00004 -0.00007 0.00009 -0.00003 -0.00010 0.00002 -0.00009 0.00003 2.66626 2.76916 2.36071 2.65885 1.88205 2.36207 2.38472 2.91756 2.91822 2.09835 2.09871 2.91426 2.09354 2.09020 2.91053 2.09166 2.09124 2.86224 2.08862 2.09668 2.86468 2.09498 2.09269 2.82512 2.68708 2.68714 2.91692 2.09319 2.08311 2.81484 2.69006 2.69387 2.68936 2.68914 2.65814 2.06995 2.65278 2.06936 2.06957 2.06971 2.66561 2.07099 2.66567 2.07062 2.67285 2.07039 2.67276 2.07034 2.07012 2.01425 1.90240 1.96334 1.90765 1.91159 1.91259 1.90956 1.85601 1.95710 1.91328 1.92173 1.91041 1.90480 1.85363 1.95617 1.91691 1.91864 1.91022 1.90917 1.84967 1.97491 1.95136 1.92357 1.89918 1.85874 1.84965 1.97680 1.93640 1.94314 1.87663 1.88351 1.84084 2.13826 1.92350 2.22141 2.12335 1.93566 2.22417 2.14412 2.07037 2.06869 1.93487 1.92218 1.83876 1.90766 1.93946 1.92021 2.11177 2.11405 2.05736 2.13175 2.10101 2.05040 2.11109 2.10955 2.06254 2.10450 2.10596 2.07259 2.10723 2.06075 2.11517 2.11493 2.08457 2.08311 2.11365 2.08528 2.08383 2.11074 2.08879 2.08311 2.11058 2.08855 2.08350 2.09883 2.08945 2.09487 2.09904 2.08921 2.09489 2.08462 2.09928 2.09928 0.16513 -2.98150 1.40245 -0.71102 -2.78108 0.00308 -3.13398 -3.11056 -0.98493 1.04820 1.04397 -3.11357 -1.08045 -0.98298 1.14265 -3.10741 -3.13152 -1.00420 1.02446 -1.00568 1.12164 -3.13288 1.02293 -3.13293 -1.10427 -3.05501 1.07635 -0.97605 1.10090 -1.05092 -3.10333 -0.92093 -3.07275 1.15803 -3.10880 -0.99643 1.04806 1.04324 -3.12758 -1.08309 -0.97619 1.13618 -3.10252 -2.75780 0.37846 -0.57746 2.55880 1.40943 -1.73751 -3.07300 0.07345 1.06442 -2.07231 -0.91364 2.23281 -3.11065 0.02478 0.02797 -3.11978 3.13840 0.01447 -0.00023 -3.12415 -3.14117 0.00866 -0.00242 -3.13577 -0.12229 3.02535 1.99973 -1.13581 -2.16092 0.98671 -0.56262 2.57833 2.58225 -0.55999 -3.14020 -0.03541 -0.00177 3.10301 3.13753 -0.03582 -0.00088 3.10895 3.14100 -0.03630 0.00003 3.10592 -3.13939 -0.03398 0.00157 3.10699 0.00234 -3.10248 3.12660 0.02178 0.00300 -3.10686 3.13609 0.02623 -0.00138 3.13062 -3.10737 0.02462 -0.00185 3.13005 -3.10736 0.02453 0.00112 -3.14077 -3.13085 0.01045 0.00048 -3.14082 -3.13138 0.01050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.009709 0.002344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.579638e-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 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 11 14 11 12 47 12 16 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 16 18 19 16 37 38 17 20 21 22 23 20 39 21 40 41 42 24 43 25 44 26 45 26 46 48 1.4108 1.4654 1.2493 1.407 0.9959 1.2499 1.2619 1.5439 1.5442 1.1104 1.1106 1.5421 1.1079 1.1061 1.5402 1.1069 1.1066 1.5147 1.1053 1.1095 1.5159 1.1087 1.1073 1.495 1.422 1.422 1.5436 1.1077 1.1023 1.4895 1.4235 1.4255 1.4232 1.423 1.4066 1.0954 1.4038 1.0951 1.0952 1.0952 1.4106 1.0959 1.4106 1.0957 1.4144 1.0956 1.4144 1.0956 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 12 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 1 1 2 3 3 4 16 16 18 1 1 1 16 16 37 17 17 20 5 5 13 15 15 22 13 13 20 13 13 21 15 15 18 15 15 19 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 14 47 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 2 9 9 4 10 10 18 19 19 16 37 38 37 38 38 20 21 21 13 14 14 22 23 23 20 39 39 21 40 40 18 41 41 19 42 42 24 43 43 25 44 44 26 45 45 26 46 46 25 48 48 115.4201 109.0052 112.493 109.3039 109.5247 109.5813 109.4083 106.341 112.1359 109.6232 110.1068 109.4589 109.141 106.1969 112.0791 109.8328 109.9305 109.4476 109.388 105.977 113.1574 111.7976 110.2375 108.8037 106.5026 105.9606 113.2646 110.9282 111.3531 107.5014 107.9364 105.4712 122.5201 110.2028 127.2763 121.6631 110.9003 127.4359 122.8537 118.6227 118.5235 110.8482 110.123 105.3623 109.2888 111.1396 110.0286 120.992 121.1329 117.8749 122.1415 120.3763 117.4812 120.9539 120.8742 118.1718 120.5807 120.6662 118.7455 120.7378 118.0726 121.1878 121.1785 119.4364 119.3518 121.1044 119.4806 119.3901 120.9382 119.6813 119.3491 120.9293 119.6686 119.3698 120.2556 119.7136 120.0285 120.267 119.7009 120.0298 119.4379 120.2813 120.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 47 47 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 18 18 19 19 16 16 19 19 16 16 18 18 1 1 37 37 38 38 20 20 21 21 17 17 21 21 17 17 20 20 15 15 23 23 15 15 22 22 13 13 39 39 13 13 40 40 17 17 43 43 17 17 44 44 22 22 45 45 23 23 46 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 14 14 14 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 9 16 37 38 4 10 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 1 2 1 2 1 2 3 4 3 4 3 4 5 14 5 14 20 39 20 39 21 40 21 40 5 13 5 13 5 13 22 23 22 23 18 41 18 41 19 42 19 42 24 43 24 43 25 44 25 44 15 41 15 41 15 42 15 42 26 45 26 45 26 46 26 46 25 48 25 48 24 48 24 9.418 -170.8744 80.5041 -40.5596 -159.1755 0.2155 -179.5004 -178.1842 -56.3914 60.0884 59.8518 -178.3553 -61.8755 -56.2846 65.5083 -178.0119 -179.4306 -57.5435 58.6897 -57.6241 64.2631 -179.5038 58.6038 -179.5091 -63.2759 -175.0769 61.6505 -55.9354 63.0363 -60.2363 -177.8222 -52.7985 -176.0711 66.343 -178.0714 -57.0817 60.0576 59.8215 -179.1888 -62.0495 -55.8819 65.1078 -177.753 -158.3027 21.3876 -33.3934 146.2968 80.4249 -99.8849 -175.7549 4.5496 61.3398 -118.3557 -51.9922 128.3124 -178.1907 1.4385 1.6386 -178.7322 179.8148 0.8271 -0.0146 -179.0023 -179.9717 0.5003 -0.1349 -179.6629 -7.098 173.2659 114.4568 -65.1792 -123.918 56.446 -32.1572 147.7888 148.0087 -32.0452 -179.9291 -2.0422 -0.0898 177.7972 179.7784 -2.0484 -0.0607 178.1126 179.9578 -2.0912 0.0103 177.9614 -179.8626 -1.9431 0.0848 178.0044 0.1278 -177.7609 179.1347 1.246 0.1743 -178.0005 179.6875 1.5126 -0.0834 179.3694 -178.0412 1.4116 -0.1074 179.3372 -178.033 1.4116 0.0615 -179.9487 -179.3896 0.6002 0.033 -179.9568 -179.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264943 0.000000 9.665130 8.951520 0.000000 8.862208 7.991695 2.236382 0.000000 2.652011 3.466829 11.084973 10.633329 0.000000 4.818062 4.431853 4.858333 4.421338 6.371863 0.000000 3.617363 2.958733 6.152295 5.334762 5.344941 1.533316 0.000000 6.097326 5.359202 3.665255 2.933613 7.730669 1.533053 2.525671 0.000000 2.334108 2.465095 7.379299 6.763435 3.984121 2.527674 1.531885 3.887527 0.000000 7.332568 6.778942 2.349948 2.466458 8.839664 2.528673 3.888610 1.532463 5.056334 0.000000 1.391116 1.205584 8.626276 7.799129 3.145559 3.855822 2.499728 5.024079 1.499370 6.344915 0.000000 8.567653 7.823100 1.380731 1.207030 10.167319 3.855967 5.024073 2.499410 6.344203 1.498118 7.523115 0.000000 3.768615 4.630133 13.109119 12.398390 2.372961 8.309039 7.081147 9.587871 5.801951 10.826481 4.602822 12.079718 0.000000 1.442232 2.698578 10.994692 10.103382 2.392966 6.172453 4.867075 7.384211 3.686096 8.682675 2.420400 9.872982 2.559344 0.000000 6.501069 7.248510 15.901042 15.144098 5.029468 11.110865 9.853330 12.366576 8.603423 13.626394 7.361050 14.862269 2.806236 5.180518 0.000000 2.411862 3.393126 11.631319 10.966545 1.208709 6.826423 5.635195 8.128856 4.322590 9.344073 3.192217 10.614378 1.492127 1.527907 4.297503 0.000000 7.962365 8.676882 17.375687 16.600199 6.482501 12.589467 11.322105 13.836600 10.082011 15.104207 8.827822 16.333147 4.286440 6.623567 1.480209 5.777630 0.000000 4.390764 5.017965 13.807474 12.895979 3.608634 9.028391 7.679924 10.200745 6.542035 11.532370 5.189793 12.698499 1.402464 2.973209 2.427580 2.538115 3.781598 0.000000 4.821064 5.769445 13.918999 13.383772 2.845901 9.160356 8.055138 10.509272 6.693991 11.654805 5.657674 12.971160 1.404669 3.802690 2.423544 2.481908 3.779454 2.426287 0.000000 5.763753 6.374837 15.195669 14.279148 4.774657 10.419034 9.072695 11.592133 7.928114 12.923914 6.582808 14.089552 2.424480 4.349432 1.405341 3.809554 2.500515 1.394994 2.797254 0.000000 6.099107 6.984040 15.297869 14.722364 4.229114 10.534438 9.393703 11.865621 8.054942 13.034048 6.959217 14.336734 2.428856 4.955404 1.403919 3.774251 2.500445 2.802735 1.394906 2.429267 0.000000 8.587991 9.456497 18.166992 17.297549 7.426692 13.340458 12.055413 14.581017 10.817924 15.865064 9.558875 17.078551 5.133963 7.228988 2.499128 6.599211 1.403724 4.440186 4.784240 3.116025 3.591240 0.000000 8.897188 9.423208 18.068104 17.374949 7.128280 13.354975 12.109281 14.592283 10.888160 15.841585 9.647991 17.073524 5.137366 7.596143 2.498530 6.588699 1.403747 4.785561 4.438152 3.589693 3.114453 2.429453 0.000000 9.984617 10.811325 19.553458 18.677097 8.769928 14.731860 13.441649 15.967221 12.210179 17.255694 10.944049 18.465529 6.499621 8.621360 3.780363 7.975148 2.424777 5.799977 6.065844 4.442500 4.785862 1.397244 2.799346 0.000000 10.250810 10.781288 19.461548 18.747786 8.519846 14.744753 13.489319 15.976959 12.272110 17.233912 11.021228 18.460380 6.502278 8.930114 3.779949 7.966486 2.424773 6.066742 5.798521 4.784503 4.441572 2.799336 1.397222 2.421970 0.000000 10.741561 11.415663 20.168022 19.365303 9.255230 15.387953 14.107713 16.622959 12.880667 17.901424 11.612446 19.120109 7.087111 9.385799 4.280882 8.578223 2.800674 6.496066 6.495052 5.131972 5.132286 2.423572 2.423569 1.398714 1.398721 0.000000 5.087684 4.699461 4.927129 4.941550 6.196370 1.108123 2.176180 2.177424 2.770726 2.752733 4.125118 4.172713 8.317569 6.418263 11.111577 6.832094 12.587862 9.167127 9.032990 10.536668 10.420888 13.423705 13.266196 14.805114 14.662885 15.383107 0.000000 4.862855 4.963342 5.087291 4.724225 6.585582 1.107815 2.177021 2.177244 2.750048 2.773177 4.173914 4.130365 8.477483 6.284897 11.272254 7.000226 12.748135 9.220070 9.300229 10.603832 10.674075 13.424531 13.584349 14.821135 14.965651 15.542943 1.768438 0.000000 3.758813 3.145750 6.380989 5.205619 5.872272 2.181047 1.108664 2.750396 2.175056 4.187256 2.783411 5.122712 7.329573 4.929409 10.040695 5.948912 11.488479 7.755871 8.423747 9.140902 9.715407 12.120267 12.358089 13.502626 13.715111 14.246154 3.098051 2.555794 0.000000 4.017994 2.700159 6.276285 5.436596 5.399107 2.183814 1.111269 2.776125 2.173624 4.190968 2.687015 5.183036 7.115716 5.073548 9.833076 5.720462 11.283986 7.669762 8.095998 9.039839 9.405856 12.093436 11.981315 13.459413 13.358270 14.045923 2.536841 3.101417 1.767407 0.000000 6.345370 5.218614 3.857816 3.072945 7.783731 2.180989 2.750611 1.109157 4.186476 2.175258 5.120732 2.778251 9.622824 7.523608 12.359860 8.197891 13.814829 10.197236 10.555005 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5.233892 12.867282 1.421954 2.984021 2.465404 2.561932 3.830235 0.000000 4.983017 5.433769 13.883708 13.032854 2.853385 9.100542 7.895974 10.328012 6.741652 11.551990 5.560868 12.803160 1.421982 3.898028 2.463815 2.508748 3.829683 2.444395 0.000000 5.835009 6.369467 15.405562 14.301326 4.871783 10.507473 9.127280 11.671760 8.019574 13.025986 6.614409 14.214413 2.456764 4.390435 1.423513 3.844439 2.535464 1.406620 2.816858 0.000000 6.262550 6.660826 15.252644 14.345820 4.256784 10.477611 9.238781 11.678309 8.109395 12.926142 6.874100 14.154870 2.456245 5.053769 1.425549 3.807805 2.538985 2.818805 1.403781 2.440520 0.000000 8.798038 9.366643 18.384898 17.295529 7.567787 13.491665 12.133274 14.670445 10.998254 16.009455 9.622011 17.207229 5.232929 7.375608 2.534674 6.703937 1.423150 4.413593 4.953514 3.030832 3.775922 0.000000 9.068822 9.241619 18.044652 16.976287 7.238532 13.320199 12.002347 14.429609 10.973309 15.741970 9.640347 16.894784 5.231214 7.730919 2.533584 6.684275 1.423044 4.952337 4.411619 3.771161 3.032615 2.441860 0.000000 10.206769 10.720773 19.757588 18.641830 8.922630 14.879931 13.514001 16.042557 12.396689 17.389351 11.013326 18.573608 6.612698 8.781086 3.831520 8.093319 2.465607 5.811331 6.231628 4.416949 4.959156 1.410579 2.820544 0.000000 10.441086 10.611243 19.441028 18.345471 8.645137 14.724407 13.396253 15.822237 12.374432 17.143108 11.029124 18.284105 6.611313 9.081532 3.830735 8.077022 2.465431 6.230282 5.810205 4.954200 4.419563 2.820315 1.410608 2.442831 0.000000 10.961558 11.293292 20.264442 19.144571 9.407134 15.461061 14.105584 16.588501 13.037052 17.929252 11.662073 19.088730 7.211406 9.554788 4.344405 8.705564 2.854907 6.598626 6.598947 5.221904 5.225977 2.449666 2.449782 1.414420 1.414364 0.000000 5.155034 4.754191 5.074856 4.900727 6.097837 1.110386 2.179457 2.183350 2.800917 2.785506 4.183239 4.213688 8.281856 6.476502 11.100654 6.818859 12.573556 9.235397 8.914134 10.586218 10.305630 13.508542 13.197110 14.888106 14.605944 15.405258 0.000000 4.999645 4.960758 5.098594 4.840228 6.667883 1.110608 2.182479 2.181278 2.776122 2.790664 4.218434 4.196291 8.614825 6.421938 11.473092 7.131328 12.959367 9.365819 9.470839 10.764295 10.853481 13.745679 13.741250 15.148811 15.144689 15.809606 1.777735 0.000000 3.954702 3.066568 6.501181 5.286558 5.810204 2.181703 1.107861 2.785704 2.177965 4.226022 2.827614 5.227949 7.330333 5.091072 10.058184 5.974107 11.501358 7.877619 8.326409 9.236501 9.620082 12.265548 12.283565 13.640364 13.656184 14.293410 3.096061 2.551462 0.000000 4.109573 2.706579 6.511425 5.387514 5.107726 2.186577 1.106071 2.821588 2.172526 4.246663 2.742928 5.276987 6.902363 5.124218 9.601222 5.560883 11.036152 7.691061 7.654157 8.998779 8.966123 11.969123 11.645811 13.321175 13.030983 13.817982 2.529916 3.100982 1.770412 0.000000 6.513815 5.270539 4.073579 2.897646 7.565642 2.183971 2.797688 1.106877 4.243506 2.175440 5.232680 2.802670 9.483643 7.657398 12.178627 8.121831 13.605789 10.287541 10.174167 11.595000 11.493414 14.560624 14.162124 15.906244 15.541773 16.371394 2.546667 3.098623 3.097859 2.598008 0.000000 6.398284 5.466844 4.094675 2.795026 8.034757 2.185029 2.808105 1.106616 4.232092 2.174476 5.268343 2.771270 9.781269 7.618895 12.524976 8.390927 13.969200 10.412310 10.669029 11.765323 11.991256 14.787863 14.675808 16.157531 16.054606 16.758745 3.100658 2.538886 2.569484 3.163745 1.767506 0.000000 2.468902 3.273789 7.670811 7.119264 4.524000 2.850780 2.205773 4.274589 1.105297 5.295969 2.143658 6.667223 6.225913 3.926634 9.072025 4.763670 10.555051 6.896856 7.204698 8.301508 8.556308 11.258371 11.439898 12.667720 12.829334 13.401596 3.200298 2.613388 2.543544 3.105602 4.815903 4.452632 0.000000 2.790140 3.028671 7.598215 7.138841 3.660382 2.783737 2.189206 4.239090 1.109510 5.233482 2.116624 6.635114 5.810433 4.062112 8.658038 4.327150 10.141788 6.780776 6.504550 8.134383 7.903867 11.030541 10.846645 12.419484 12.256396 12.989263 2.565095 3.072456 3.100770 2.557335 4.465379 4.775461 1.768367 0.000000 7.548884 7.189311 2.653507 3.147619 9.036563 2.800546 4.247490 2.195718 5.243597 1.108671 6.647293 2.130286 11.074477 8.947212 13.920177 9.596177 15.401430 11.861383 11.854572 13.250119 13.241944 16.238990 16.111022 17.634859 17.516903 18.243946 3.109309 2.573923 4.454897 4.797428 3.104005 2.560927 5.187161 5.398145 0.000000 7.679703 7.063036 2.587782 3.199819 8.658020 2.829830 4.263722 2.200086 5.285733 1.107346 6.647534 2.135007 10.844622 9.010701 13.640054 9.395042 15.102696 11.781637 11.444699 13.128326 12.825406 16.062538 15.673864 17.434711 17.077040 17.918031 2.601008 3.160663 4.793605 4.462764 2.547328 3.105524 5.537098 5.165437 1.763616 0.000000 2.119261 2.421093 11.317507 10.149220 3.116266 6.457559 5.012852 7.548203 4.061468 8.944793 2.589264 10.087643 2.906002 1.107690 5.334036 2.177002 6.732305 2.990911 4.237868 4.330283 5.267112 7.354783 7.703544 8.730607 9.026076 9.489816 6.771114 6.686188 4.963104 5.050961 7.589108 7.523188 4.356031 4.553550 9.131613 9.211463 0.000000 2.053865 3.741685 11.919258 11.028439 3.184955 6.976728 5.739639 8.270301 4.449279 9.517084 3.296815 10.796874 2.868982 1.102310 5.262335 2.196613 6.655164 2.911334 4.210530 4.244870 5.218958 7.105402 7.786050 8.506607 9.083006 9.408254 7.204742 6.963438 5.784995 6.034856 8.498274 8.302469 4.375588 4.784215 9.524999 9.728187 1.810645 0.000000 4.061618 4.784519 13.730206 12.599440 4.064026 8.821102 7.421955 9.975451 6.329743 11.342478 4.915619 12.521438 2.193304 2.617988 3.446075 2.809275 4.693381 1.095360 3.446204 2.158786 3.913891 5.063041 5.883618 6.434525 7.098181 7.340853 9.046979 8.984080 7.399081 7.445521 10.012390 9.964615 6.495920 6.646106 11.488925 11.558267 2.450500 2.366246 0.000000 5.029425 5.413531 13.386391 12.656452 2.499409 8.718345 7.626244 9.952859 6.488967 11.099637 5.475205 12.365404 2.164891 4.208383 3.461750 2.675963 4.719168 3.428396 1.095060 3.911726 2.182166 5.907996 5.095381 7.127535 6.470004 7.375055 8.409873 9.132200 8.188533 7.340504 9.767906 10.398308 7.017699 6.086677 11.432817 10.897701 4.664702 4.658964 4.343113 0.000000 6.468607 6.993141 16.077892 14.891432 5.833646 11.187366 9.771104 12.314396 8.704592 13.699983 7.270066 14.856037 3.443458 5.008321 2.181321 4.724201 2.748054 2.165227 3.911559 1.095177 3.436194 2.755923 4.059563 4.049067 5.027741 5.030658 11.348962 11.407317 9.773115 9.677174 12.261059 12.323819 8.927755 8.921905 13.898644 13.870558 4.817605 4.734695 2.470320 5.006372 0.000000 7.143751 7.480562 15.830229 14.988685 4.903058 11.147118 9.969049 12.340804 8.856991 13.542883 7.696248 14.770995 3.443007 6.019930 2.183688 4.671333 2.753777 3.913682 2.163148 3.436291 1.095243 4.066857 2.760123 5.035930 4.054661 5.038143 10.887509 11.561010 10.425835 9.642632 12.110176 12.722120 9.345219 8.547820 13.892413 13.367579 6.272862 6.222209 5.008857 2.508532 4.347262 0.000000 8.344492 9.095036 18.092592 17.015960 7.410472 13.160151 11.805589 14.365008 10.632477 15.699440 9.267091 16.914701 5.045087 6.927003 2.751535 6.442064 2.184274 4.049140 5.031920 2.760006 4.067420 1.095933 3.438735 2.169374 3.915840 3.437409 13.233510 13.337387 11.881459 11.732834 14.329949 14.433464 10.798252 10.729267 15.864500 15.800980 6.929340 6.518824 4.525904 6.046050 2.266928 4.568985 0.000000 8.842497 8.847146 17.462788 16.416355 6.804600 12.838339 11.553852 13.912047 10.581509 15.201806 9.291800 16.332055 5.041586 7.579800 2.749447 6.405517 2.183871 5.029452 4.045067 4.062063 2.759044 3.438484 1.095727 3.915868 2.169455 3.437428 12.658594 13.325038 11.899420 11.124156 13.585578 14.213133 11.130828 10.390318 15.624602 15.084849 7.558681 7.779236 6.027182 4.557989 4.561559 2.266817 4.350969 0.000000 10.811626 11.429880 20.485873 19.358939 9.715256 15.577949 14.206006 16.752476 13.068398 18.104025 11.684026 19.294762 7.369715 9.383801 4.706275 8.820613 3.453861 6.450367 7.112464 5.081576 5.900689 2.173041 3.916098 1.095602 3.437675 2.179886 15.629039 15.793584 14.280539 14.068421 16.661010 16.823004 13.271569 13.138841 18.305954 18.187055 9.328312 9.006872 6.948659 8.041642 4.542360 6.041191 2.490893 5.011466 0.000000 11.201822 11.242539 19.937409 18.844111 9.259260 15.311030 14.003496 16.372479 13.029593 17.679151 11.708322 18.793264 7.367418 9.878069 4.705081 8.793964 3.453595 7.110285 6.448478 5.895218 5.083229 3.915846 2.172911 3.437671 1.095578 2.179830 15.147246 15.785463 14.303646 13.572837 16.033730 16.642903 13.544412 12.863554 18.101841 17.571670 9.812281 9.957463 8.013435 6.986058 6.032443 4.546578 5.011415 2.490942 4.346345 0.000000 10.730933 9.860075 0.995930 2.390559 11.958068 5.811926 7.077685 4.514243 8.364978 3.274425 9.623902 1.970822 14.010274 12.034179 16.774640 12.583692 18.222748 14.824362 14.691142 16.170321 16.046805 19.155377 18.793014 20.520006 20.181737 21.013741 5.974651 5.981872 7.187559 7.215188 4.685129 4.687383 8.535533 8.482100 3.556025 3.514850 12.057013 12.735217 14.488402 14.206647 16.822552 16.627121 18.872328 18.200536 21.251096 20.663761 0.000000 12.052150 12.367908 21.345000 20.208562 10.495311 16.551018 15.191158 17.669377 14.130729 19.014497 12.751665 20.165501 8.306862 10.641218 5.439862 9.801002 3.950364 7.677723 7.678218 6.292223 6.296367 3.442955 3.443034 2.182477 2.182420 1.095457 16.493923 16.903682 15.370853 14.892710 17.440190 17.834582 14.494718 14.082664 19.335603 19.001420 10.561629 10.479128 8.392889 8.428767 6.037210 6.044861 4.341279 4.341301 2.515095 2.515037 22.088978 0.000000 1.0036475 0.0363618 0.0360511 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= 258 258 258 258 258 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 12961 LenP2D= 40038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.43D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 255 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1187.51345611193 -1187.47831159081 0.035144521119 -1187.86298179407 -0.384670203256 -1187.87685237126 -0.013870577191 -1188.03604422116 -0.159191849899 -1188.04079335945 -0.004749138288 -1188.04174515199 -0.000951792541 -1188.04193548545 -0.000190333463 -1188.04194745483 -0.000011969381 -1188.04201991385 -0.000072459012 -1188.04202516807 -0.000005254228 -1188.04202219424 0.000002973832 -1188.04202623235 -0.000004038112 -1188.04202635950 -0.000000127142 -1188.04202636113 -0.000000001636 -1188.04202636119 -0.000000000054 -1188.04202636124 -0.000000000057 -1188.04202636 17 1.183544014171e+03 -6.694488598674e+03 2.362175404856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 1.30837613e+00 2.28626945e-01 7.35666708e-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 8 8 8 8 8 6 6 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 -0.001882965 0.007384914 0.015454082 0.003837956 -0.041949499 -0.054451640 -0.016122692 0.026129519 -0.008263225 0.001113000 -0.070163180 0.009209959 -0.034899707 0.059767324 -0.031346013 -0.000091263 -0.003702569 -0.001665102 -0.000835251 0.000867118 -0.004550603 -0.000111231 -0.002393214 0.003178874 -0.007454810 0.004724622 0.000068477 0.009139932 0.004169001 0.000061038 -0.003903095 0.038855708 0.046536592 -0.003400612 0.052034816 -0.005713634 -0.009222668 0.004056109 -0.001259628 -0.001768372 -0.007272464 0.010004052 0.010922185 -0.002602219 -0.000020538 0.036910915 -0.054933901 0.026807011 -0.010321072 0.000831284 0.000379669 -0.003645251 -0.009029601 0.004143297 -0.000696903 0.011627163 -0.003184268 0.000893270 -0.006389334 0.003124493 -0.001158219 0.007283546 -0.003718230 -0.001445883 -0.004911763 0.004555403 -0.000981702 0.005350032 -0.004733979 0.004948569 -0.004729580 0.008260537 0.005181609 0.003773433 -0.008664766 0.010958865 -0.001055282 -0.000370285 0.000554424 0.000373965 -0.001544936 -0.000466150 -0.000540670 0.001756542 -0.000372625 0.001074711 0.001021041 -0.000247188 0.001889548 0.002190286 0.000286562 0.001638965 0.000391510 0.000229932 0.002712199 -0.000465490 0.002810801 -0.003398200 -0.004913816 -0.000475138 -0.004362528 -0.000411869 -0.000382755 -0.003071722 -0.001495843 -0.002745257 -0.005229882 0.002057159 0.001953392 0.000920091 0.000058098 0.006269382 -0.001672531 -0.004679796 -0.002259857 -0.003032919 0.000425352 -0.001723507 -0.000030620 0.000382069 0.002123434 -0.002988105 -0.000392633 0.002720268 0.002427369 0.000138530 -0.002855407 -0.000893399 0.003565382 -0.002705672 0.001294812 -0.003149743 0.002348966 -0.001657402 0.003595408 0.002320516 0.001173914 -0.003688117 0.001860457 -0.003897846 0.001479475 0.004790818 -0.000451733 -0.000160181 0.070163180 0.014507228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.06439396766 -1188.06473153366 -0.000337565994 -1188.06473538135 -0.000003847694 -1188.06488770948 -0.000152328124 -1188.06488138288 0.000006326598 -1188.06489154453 -0.000010161655 -1188.06489228167 -0.000000737140 -1188.06489247366 -0.000000191989 -1188.06489247692 -0.000000003255 -1188.06489247706 -0.000000000140 -1188.06489247713 -0.000000000073 -1188.06489247716 -0.000000000030 -1188.06489248 12 1.182253925273e+03 -6.655026171209e+03 2.343259556727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.808924 -18.806004 -18.767272 -18.764049 -18.759576 -10.037829 -10.026839 -9.998980 -9.967140 -9.939978 -9.932434 -9.932127 -9.931372 -9.924908 -9.923096 -9.922656 -9.919686 -9.919517 -9.919303 -9.919190 -9.918946 -9.917562 -9.909983 -9.897428 -9.896751 -9.894976 -1.014985 -1.009433 -0.959390 -0.935238 -0.930016 -0.806945 -0.785412 -0.741927 -0.731059 -0.717791 -0.699027 -0.691772 -0.686144 -0.671588 -0.650288 -0.601958 -0.586662 -0.575219 -0.550966 -0.546487 -0.537012 -0.520607 -0.518532 -0.494465 -0.483981 -0.462577 -0.454207 -0.441911 -0.441084 -0.439001 -0.432933 -0.423943 -0.415395 -0.409453 -0.407243 -0.405533 -0.398757 -0.394065 -0.390280 -0.388159 -0.383917 -0.370872 -0.369551 -0.357869 -0.351504 -0.346945 -0.344124 -0.340651 -0.331232 -0.326098 -0.322036 -0.321025 -0.314774 -0.306760 -0.305637 -0.298515 -0.295179 -0.292778 -0.283288 -0.274991 -0.265067 -0.260160 -0.246934 -0.239441 -0.232943 -0.228523 -0.219411 -0.213375 -0.108572 -0.058026 -0.054074 -0.050433 -0.048849 -0.042702 -0.002558 0.038875 0.046680 0.071944 0.077594 0.079724 0.081785 0.088318 0.099220 0.103354 0.106953 0.119314 0.121505 0.122612 0.130685 0.132769 0.135545 0.140236 0.144249 0.145992 0.151491 0.155102 0.161864 0.166417 0.170980 0.172239 0.174663 0.181694 0.188739 0.190969 0.194867 0.197427 0.199126 0.205747 0.206258 0.207877 0.215078 0.223845 0.225660 0.236157 0.240774 0.243670 0.248719 0.251008 0.259032 0.266478 0.271256 0.276269 0.277854 0.283634 0.287164 0.294741 0.297088 0.301610 0.305641 0.306833 0.314791 0.321688 0.328221 0.329532 0.338440 0.343548 0.344926 0.348872 0.352557 0.356374 0.358279 0.360543 0.364147 0.373082 0.378432 0.378747 0.381108 0.385171 0.390951 0.394206 0.400419 0.408191 0.414548 0.418232 0.424598 0.432793 0.435655 0.439961 0.445109 0.450371 0.451853 0.460849 0.462782 0.471752 0.477983 0.483601 0.486865 0.489527 0.494357 0.500279 0.506014 0.520897 0.525035 0.536535 0.561312 0.577264 0.590428 0.599429 0.605484 0.607642 0.610748 0.621677 0.625459 0.640194 0.645229 0.648037 0.655453 0.661423 0.670156 0.701577 0.708346 0.736663 0.755170 0.757352 0.770774 0.795496 0.797178 0.804122 0.805808 0.828761 0.842002 0.849042 0.858563 0.878333 0.884350 0.901594 0.911812 0.915465 0.919029 0.922008 0.926312 0.939494 0.944290 0.951878 0.967011 0.979196 0.985649 0.995820 1.006536 1.021746 1.025487 1.043708 1.051509 1.059887 1.062330 1.078067 1.087892 1.113550 1.119378 1.125893 1.143139 1.157269 1.163851 1.183156 1.208195 1.225984 1.229097 1.246085 1.252748 1.295862 1.303580 1.318551 1.377140 1.397717 1.460594 1.472073 1.497981 1.564456 1.670240 1.676588 1.688046 1.758250 22.261870 22.377998 22.414230 22.423897 22.499959 22.531808 22.541726 22.546285 22.557819 22.568007 22.588637 22.609487 22.641124 22.663179 22.666115 22.675975 22.679278 22.695005 22.723987 22.757895 22.781614 41.452633 41.520596 41.523210 41.533729 41.549819 29.116234 29.115489 29.117223 29.117020 29.116877 15.957890 15.957134 15.955386 15.956394 15.954341 15.953275 15.954174 15.954202 15.953848 15.953924 15.954102 15.955377 15.954428 15.955571 15.955721 15.955410 15.955922 15.955670 15.958096 15.958065 15.957976 2.510769 2.464001 2.642282 2.858681 2.835614 1.493823 1.505249 1.386196 1.600866 1.503091 1.571201 1.617533 1.632996 1.644611 1.601187 1.661122 1.608824 1.441216 1.660685 1.560337 1.591678 1.598381 1.291977 1.286838 1.443751 1.255501 1.299432 1.088701 1.528681 1.322587 1.453207 1.326983 1.595638 2.082777 1.507075 1.336494 1.415916 1.188905 1.688564 1.476251 1.209104 1.838469 1.399434 1.236938 1.596423 1.473414 1.674099 1.582555 1.513529 1.454760 1.372637 1.501014 1.507480 1.899064 1.477112 1.204821 1.234061 1.800697 1.134264 2.314901 1.449875 2.241977 1.148691 1.138463 2.435750 2.408618 1.316287 2.333152 1.702807 1.367683 1.582579 2.265214 1.404744 2.255182 1.686843 1.577732 2.179899 1.243456 1.655840 1.080474 1.179282 1.212288 1.207006 1.649345 1.053641 1.397554 1.158576 1.133330 1.204799 1.244997 2.078621 1.335685 1.229188 1.656358 1.505919 2.005109 1.374993 1.383911 1.315537 1.183638 1.328806 1.623446 1.381001 1.017480 1.500141 1.718973 1.557969 1.112927 1.761850 1.261724 1.606610 1.432813 1.351023 1.423828 1.528773 1.696456 1.268487 1.733221 1.572219 1.409498 1.399865 1.226923 1.606438 1.981811 1.625798 1.400084 1.435176 1.326261 1.380816 1.607975 1.539600 1.379603 1.383995 1.499882 1.876097 1.626607 1.670000 1.793800 1.750268 1.778931 1.484310 1.644133 1.590388 1.703555 1.734547 1.876086 1.906300 2.005780 1.911119 1.825883 1.976203 1.722440 1.801078 1.945004 1.714318 2.012765 2.172586 2.307732 2.087410 1.900935 2.447125 1.836329 2.068532 1.969046 2.023169 2.104081 1.797145 2.263039 2.017770 3.070541 2.852718 1.898680 2.121131 2.323807 2.151609 1.917313 2.521236 2.031658 2.978483 2.677388 2.481375 2.519819 3.410443 2.257805 2.280360 2.456123 2.128653 2.256941 2.447447 2.481849 2.321124 2.433714 2.228687 2.478709 2.724605 2.422652 2.484311 2.556304 2.535616 2.459499 2.773060 2.631322 2.709377 2.920387 2.854952 2.851246 2.936896 2.868373 2.706092 2.895681 2.867406 2.965898 2.907858 2.977014 2.917855 2.983677 2.940521 3.077273 2.574626 3.038665 2.945808 3.058227 3.015773 2.870191 2.771757 2.624066 2.664766 2.837826 2.664407 2.620822 2.601673 2.600801 2.683581 2.644117 2.655559 2.929875 2.829514 2.762682 2.765182 2.842978 2.677839 2.848468 2.832116 2.923801 2.952366 2.894124 2.957669 4.734149 5.164359 5.161741 5.104288 5.203298 57.412163 57.405952 57.408565 57.404035 57.414344 57.413030 57.406815 57.407798 57.406089 57.393610 57.409145 57.400954 57.393375 57.388569 57.396761 57.380918 57.374275 57.396359 57.400284 57.383341 57.377952 105.854782 105.846056 105.845321 105.843040 105.842239 1.182253925273D+03 PT9747.900S 2018-03-15T09:52:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 O O O O O C C 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 -0.250221 -0.200411 -0.422256 -0.204237 -0.163842 -0.357951 -0.388781 -0.385968 -0.517767 -0.490400 0.245040 0.167011 0.313093 -0.430899 0.337859 0.103821 0.321086 -0.344554 -0.369862 -0.422254 -0.407574 -0.409825 -0.410421 -0.226676 -0.225683 -0.240146 0.196412 0.194023 0.209637 0.229657 0.215602 0.228208 0.249061 0.246762 0.246824 0.252950 0.251726 0.261220 0.236645 0.269588 0.256995 0.258142 0.251011 0.253440 0.232648 0.233271 0.372481 0.235516 0.00000 -10.03783 -10.02684 -9.99898 -9.96714 -9.93998 -9.93243 -9.93213 -9.93137 -9.92491 -9.92310 -9.92266 -9.91969 -9.91952 -9.91930 -9.91919 -9.91895 -9.91756 -9.90998 -9.89743 -9.89675 -9.89498 -1.01499 -1.00943 -0.95939 -0.93524 -0.93002 -0.80694 -0.78541 -0.74193 -0.73106 -0.71779 -0.69903 -0.69177 -0.68614 -0.67159 -0.65029 -0.60196 -0.58666 -0.57522 -0.55097 -0.54649 -0.53701 -0.52061 -0.51853 -0.49446 -0.48398 -0.46258 -0.45421 -0.44191 -0.44108 -0.43900 -0.43293 -0.42394 -0.41539 -0.40945 -0.40724 -0.40553 -0.39876 -0.39406 -0.39028 -0.38816 -0.38392 -0.37087 -0.36955 -0.35787 -0.35150 -0.34695 -0.34412 -0.34065 -0.33123 -0.32610 -0.32204 -0.32103 -0.31477 -0.30676 -0.30564 -0.29851 -0.29518 -0.29278 -0.28329 -0.27499 -0.26507 -0.26016 -0.24693 -0.23944 -0.23294 -0.22852 -0.21941 -0.21337 -0.10857 -0.05803 -0.05407 -0.05043 -0.04885 -0.04270 -0.00256 0.03887 0.04668 0.07194 0.07759 0.07972 0.08178 0.08832 0.09922 0.10335 0.10695 0.11931 0.12151 0.12261 0.13069 0.13277 0.13555 0.14024 0.14425 0.14599 0.15149 0.15510 0.16186 0.16642 0.17098 0.17224 0.17466 0.18169 0.18874 0.19097 0.19487 0.19743 0.19913 0.20575 0.20626 0.20788 0.21508 0.22385 0.22566 0.23616 0.24077 0.24367 0.24872 0.25101 0.25903 0.26648 0.27126 0.27627 0.27785 0.28363 0.28716 0.29474 0.29709 0.30161 0.30564 0.30683 0.31479 0.32169 0.32822 0.32953 0.33844 0.34355 0.34493 0.34887 0.35256 0.35637 0.35828 0.36054 0.36415 0.37308 0.37843 0.37875 0.38111 0.38517 0.39095 0.39421 0.40042 0.40819 0.41455 0.41823 0.42460 0.43279 0.43565 0.43996 0.44511 0.45037 0.45185 0.46085 0.46278 0.47175 0.47798 0.48360 0.48687 0.48953 0.49436 0.50028 0.50601 0.52090 0.52504 0.53653 0.56131 0.57726 0.59043 0.59943 0.60548 0.60764 0.61075 0.62168 0.62546 0.64019 0.64523 0.64804 0.65545 0.66142 0.67016 0.70158 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85924 0.95215 0.90257 0.98531 1.25810 1.17035 0.18736 0.44638 0.36009 1.13253 0.85915 0.97682 0.85592 1.26791 1.03106 1.07903 0.41797 0.32690 0.28430 1.13238 0.85936 0.95497 0.89070 1.00341 1.20190 1.23575 0.22374 0.43825 0.47774 1.13255 0.85916 0.97826 0.85283 1.29160 1.04794 1.03427 0.44955 0.25110 0.33277 1.13255 0.85913 0.97802 0.86944 1.26614 1.05946 1.03512 0.38539 0.27964 0.34132 1.17430 0.81423 0.72256 0.62400 0.86266 0.89132 0.90098 0.05104 0.15326 0.15872 1.17428 0.81426 0.72311 0.62112 0.85047 0.89666 0.91448 0.05643 0.15239 0.17677 1.17428 0.81426 0.72308 0.62121 0.84543 0.89946 0.91730 0.05123 0.14384 0.18513 1.17423 0.81417 0.72529 0.65297 0.85030 0.91027 0.93060 0.07913 0.18862 0.19183 1.17424 0.81419 0.72697 0.63568 0.86109 0.91366 0.91419 0.07590 0.17459 0.19541 1.17470 0.81388 0.80949 0.25551 0.87079 0.76258 0.78068 0.05517 0.14083 0.07962 1.17473 0.81392 0.81101 0.24816 0.83962 0.80901 0.75906 0.10322 0.10136 0.16744 1.17435 0.81388 0.75163 0.47477 0.89303 0.88601 0.82973 -0.07655 -0.15056 0.09838 1.17433 0.81408 0.74053 0.67040 0.71738 0.93828 0.96065 0.07326 0.14733 0.18850 1.17440 0.81384 0.75883 0.45642 0.90853 0.87762 0.79950 -0.10397 -0.16129 0.11308 1.17462 0.81376 0.79202 0.35216 0.91200 0.80945 0.74085 0.05595 0.09120 0.13928 1.17436 0.81386 0.75429 0.45081 0.89988 0.80646 0.89404 -0.11667 0.15610 -0.17228 1.17438 0.81394 0.75035 0.58595 0.92515 0.88377 0.80145 0.06115 0.13431 0.22200 1.17440 0.81396 0.75413 0.57391 0.92511 0.89405 0.78446 0.09383 0.17140 0.17915 1.17436 0.81396 0.74855 0.57411 0.91858 0.89409 0.80500 0.09510 0.17462 0.20899 1.17437 0.81397 0.74938 0.57668 0.92272 0.88630 0.80745 0.08863 0.14482 0.22893 1.17439 0.81401 0.75182 0.55998 0.91863 0.78776 0.90458 0.06346 0.22701 0.18673 1.17439 0.81401 0.75188 0.56101 0.92347 0.79026 0.89699 0.09445 0.23554 0.14653 1.17442 0.81412 0.75495 0.52928 0.91820 0.78938 0.89667 0.04373 0.22204 0.09304 1.17442 0.81412 0.75509 0.52960 0.91306 0.78706 0.90403 0.01236 0.20336 0.14173 1.17443 0.81415 0.75671 0.53321 0.93576 0.78357 0.87996 0.14802 0.18947 0.02116 0.51333 0.29457 0.51366 0.29813 0.51277 0.27994 0.51103 0.25811 0.51203 0.26845 0.51171 0.26764 0.50820 0.24805 0.50395 0.24285 0.50560 0.24382 0.50616 0.24065 0.50228 0.24025 0.51032 0.23499 0.51820 0.24199 0.50953 0.21439 0.51595 0.24105 0.51567 0.23989 0.51673 0.24485 0.51643 0.24268 0.51572 0.25501 0.51564 0.25432 0.47351 0.15113 0.51542 0.25103 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 O O O O O C C 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 -0.253975 -0.231594 -0.418203 -0.230020 -0.206204 -0.353057 -0.379977 -0.375221 -0.517413 -0.485930 0.256749 0.172474 0.305332 -0.424741 0.363045 0.118689 0.339134 -0.352457 -0.364395 -0.407355 -0.393258 -0.388360 -0.388522 -0.235831 -0.234847 -0.236455 0.192098 0.188212 0.207292 0.230867 0.219518 0.220647 0.243757 0.253197 0.250585 0.253196 0.257479 0.254685 0.239810 0.276080 0.243000 0.244443 0.238428 0.240894 0.229261 0.230035 0.375357 0.233551 0.00000 1.51436245e+00 6.44742446e-02 9.54205953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8491 0.1639 2.4253 4.5525 -113.9499 -157.4123 -149.3025 -15.9707 -9.9447 -13.4569 26.2717 -17.1908 -9.0809 -15.9707 -9.9447 -13.4569 181.1146 14.6228 17.9716 60.4863 79.6903 14.3588 59.8700 11.6480 18.0588 0.0447 -28906.6249 -704.9802 -918.0867 -884.7296 -445.1336 249.9011 42.6606 -295.9730 35.4546 -6505.9023 -5813.2490 -275.0669 -593.5493 -114.8869 26.6164 0 -1188.0648925 3.692E-9 2.058E-5 19.532371,-12.7809264,-6.7514446,-11.8738401,-7.3936707,-10.0048969 C01 [X(C21H22O5)] 1.5143624 0.0644742 0.954206 @ 0.000047338 -0.000023807 0.000070559 0.000001536 0.000019987 0.000019854 0.000000647 -0.000012669 0.000005874 -0.000000386 -0.000039114 -0.000023154 -0.000031486 0.000057211 -0.000021425 -0.000007725 -0.000000444 0.000005415 -0.000018737 -0.000026405 -0.000014895 0.000027394 -0.000012945 -0.000008388 0.000053753 0.000016482 0.000030553 -0.000044302 0.000001106 0.000031055 -0.000057223 -0.000010635 -0.000067569 0.000006487 0.000066635 0.000029218 0.000007815 0.000002358 -0.000004729 -0.000024890 0.000035046 -0.000050324 -0.000035308 0.000020455 0.000025790 0.000037606 -0.000082248 0.000037505 0.000034887 -0.000015827 -0.000018379 -0.000007100 0.000003825 0.000005135 -0.000012129 0.000002496 -0.000003900 0.000003459 -0.000014998 -0.000015576 0.000011991 0.000005203 0.000003262 0.000006816 0.000010695 0.000013080 -0.000008971 -0.000000758 -0.000011118 0.000003880 -0.000000985 -0.000002179 0.000003756 0.000003751 0.000004940 -0.000009831 -0.000004220 0.000003115 0.000007559 0.000009161 0.000003127 -0.000001811 -0.000005408 -0.000006773 0.000006319 0.000009683 0.000003134 -0.000002923 0.000003019 -0.000008714 0.000004004 0.000008918 0.000004260 -0.000010212 -0.000004417 -0.000000531 -0.000003403 -0.000001687 -0.000004325 -0.000010625 -0.000009082 -0.000017637 0.000013432 -0.000003282 -0.000007247 0.000006398 -0.000003083 -0.000015903 0.000011236 -0.000008968 0.000016826 0.000002336 0.000001441 0.000003760 -0.000010184 -0.000000662 -0.000000757 -0.000000963 -0.000000866 0.000003763 -0.000003747 0.000002256 -0.000003026 0.000007870 -0.000007784 -0.000001924 -0.000001833 0.000003049 -0.000007377 -0.000008289 0.000004828 0.000007319 0.000003252 0.000001371 -0.000002985 0.000002626 0.000000750 0.000001225 -0.000000690 -0.000002060 -0.000010214 0.000000372 0.000002625 0.000000280 332.22169999999977 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000271860 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30961.inp" -scrdir="/scratch/" chk=000271860-Freq.chk nprocshared=4 mem=7GB #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 000271860 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000043 0.092529 0.024908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.4478104084 304 712 304 94 94 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 48 48 48 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 0 332.22169999999977 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333642 0.000000 9.903658 9.151610 0.000000 9.085353 7.932693 2.321250 0.000000 2.721992 3.329157 11.118374 10.413827 0.000000 4.944827 4.447622 4.966215 4.444854 6.318543 0.000000 3.748982 2.941961 6.311424 5.361812 5.232355 1.543902 0.000000 6.271911 5.383348 3.786320 2.916377 7.620786 1.544249 2.567599 0.000000 2.400118 2.479329 7.526594 6.819716 4.006696 2.560423 1.542059 3.940204 0.000000 7.496612 6.825576 2.408219 2.482748 8.774610 2.558299 3.938046 1.540181 5.118611 0.000000 1.410782 1.249255 8.837811 7.877553 3.087890 3.917762 2.551348 5.118149 1.514701 6.443325 0.000000 8.798940 7.898842 1.406986 1.249923 10.083284 3.919969 5.119636 2.552386 6.447312 1.515950 7.669774 0.000000 3.851263 4.471729 13.209525 12.274156 2.415515 8.319548 7.032354 9.552523 5.852251 10.833709 4.556468 12.080685 0.000000 1.465402 2.731714 11.234749 10.279378 2.438254 6.283406 4.968667 7.533472 3.749144 8.831159 2.431573 10.082344 2.597610 0.000000 6.652232 7.093711 15.998529 14.968836 5.122281 11.148691 9.821449 12.326667 8.703880 13.640937 7.357684 14.844705 2.867010 5.282963 0.000000 2.477943 3.284648 11.765938 10.905261 1.261890 6.856412 5.613825 8.132066 4.378081 9.381582 3.156616 10.659442 1.495004 1.543609 4.361322 0.000000 8.125483 8.517564 17.457009 16.391026 6.582565 12.624904 11.285331 13.782327 10.188548 15.107815 8.829217 16.294130 4.356506 6.737146 1.489499 5.850740 0.000000 4.430042 5.070724 14.049846 12.982319 3.708142 9.132814 7.763126 10.318786 6.630800 11.661751 5.233892 12.867282 1.421954 2.984021 2.465405 2.561931 3.830236 0.000000 4.983017 5.433769 13.883707 13.032854 2.853384 9.100542 7.895975 10.328012 6.741651 11.551989 5.560868 12.803160 1.421982 3.898028 2.463815 2.508748 3.829684 2.444395 0.000000 5.835009 6.369466 15.405561 14.301326 4.871783 10.507472 9.127280 11.671760 8.019574 13.025985 6.614409 14.214412 2.456764 4.390435 1.423513 3.844439 2.535465 1.406620 2.816858 0.000000 6.262549 6.660826 15.252644 14.345820 4.256783 10.477611 9.238781 11.678309 8.109394 12.926142 6.874100 14.154869 2.456245 5.053769 1.425549 3.807805 2.538986 2.818804 1.403781 2.440520 0.000000 8.798037 9.366642 18.384898 17.295529 7.567787 13.491665 12.133274 14.670444 10.998254 16.009455 9.622011 17.207229 5.232929 7.375608 2.534674 6.703937 1.423150 4.413593 4.953514 3.030832 3.775922 0.000000 9.068821 9.241618 18.044651 16.976287 7.238531 13.320198 12.002347 14.429609 10.973308 15.741970 9.640347 16.894783 5.231214 7.730918 2.533583 6.684275 1.423042 4.952336 4.411619 3.771161 3.032615 2.441859 0.000000 10.206768 10.720773 19.757588 18.641830 8.922629 14.879931 13.514001 16.042557 12.396689 17.389351 11.013326 18.573608 6.612698 8.781086 3.831519 8.093319 2.465606 5.811331 6.231629 4.416949 4.959156 1.410579 2.820543 0.000000 10.441086 10.611243 19.441028 18.345472 8.645136 14.724408 13.396253 15.822237 12.374432 17.143108 11.029124 18.284105 6.611313 9.081532 3.830735 8.077022 2.465431 6.230282 5.810205 4.954201 4.419563 2.820315 1.410608 2.442831 0.000000 10.961558 11.293293 20.264442 19.144572 9.407134 15.461062 14.105585 16.588502 13.037053 17.929252 11.662074 19.088730 7.211407 9.554788 4.344405 8.705564 2.854907 6.598627 6.598948 5.221904 5.225978 2.449666 2.449783 1.414420 1.414364 0.000000 5.155035 4.754191 5.074855 4.900727 6.097838 1.110387 2.179457 2.183350 2.800917 2.785505 4.183239 4.213688 8.281856 6.476502 11.100655 6.818859 12.573557 9.235397 8.914134 10.586218 10.305630 13.508542 13.197110 14.888106 14.605944 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11.594999 11.493413 14.560624 14.162124 15.906244 15.541773 16.371394 2.546666 3.098622 3.097858 2.598008 0.000000 6.398284 5.466844 4.094675 2.795026 8.034757 2.185028 2.808104 1.106615 4.232091 2.174476 5.268342 2.771270 9.781268 7.618895 12.524976 8.390926 13.969200 10.412310 10.669028 11.765322 11.991255 14.787862 14.675807 16.157531 16.054606 16.758744 3.100657 2.538886 2.569484 3.163744 1.767506 0.000000 2.468902 3.273789 7.670810 7.119264 4.524001 2.850780 2.205774 4.274589 1.105297 5.295969 2.143658 6.667222 6.225913 3.926634 9.072025 4.763670 10.555052 6.896856 7.204697 8.301507 8.556308 11.258371 11.439897 12.667721 12.829334 13.401597 3.200298 2.613387 2.543544 3.105602 4.815903 4.452632 0.000000 2.790139 3.028671 7.598216 7.138842 3.660382 2.783738 2.189207 4.239090 1.109510 5.233482 2.116623 6.635114 5.810433 4.062111 8.658038 4.327149 10.141788 6.780775 6.504549 8.134382 7.903866 11.030540 10.846644 12.419483 12.256395 12.989263 2.565096 3.072456 3.100770 2.557336 4.465380 4.775461 1.768367 0.000000 7.548885 7.189312 2.653507 3.147618 9.036564 2.800546 4.247490 2.195718 5.243597 1.108671 6.647293 2.130285 11.074478 8.947212 13.920177 9.596177 15.401431 11.861383 11.854572 13.250119 13.241944 16.238990 16.111022 17.634859 17.516903 18.243947 3.109309 2.573923 4.454897 4.797427 3.104004 2.560927 5.187161 5.398146 0.000000 7.679703 7.063036 2.587781 3.199819 8.658020 2.829830 4.263722 2.200086 5.285733 1.107345 6.647534 2.135007 10.844622 9.010700 13.640054 9.395043 15.102696 11.781637 11.444699 13.128325 12.825406 16.062538 15.673864 17.434711 17.077040 17.918031 2.601007 3.160663 4.793605 4.462764 2.547328 3.105524 5.537097 5.165438 1.763616 0.000000 2.119261 2.421093 11.317507 10.149221 3.116266 6.457560 5.012852 7.548204 4.061468 8.944793 2.589264 10.087643 2.906002 1.107690 5.334036 2.177001 6.732306 2.990911 4.237868 4.330283 5.267112 7.354783 7.703544 8.730607 9.026076 9.489816 6.771114 6.686188 4.963104 5.050961 7.589108 7.523187 4.356031 4.553550 9.131614 9.211463 0.000000 2.053865 3.741685 11.919258 11.028440 3.184955 6.976728 5.739640 8.270301 4.449280 9.517084 3.296815 10.796874 2.868981 1.102310 5.262334 2.196612 6.655164 2.911334 4.210530 4.244869 5.218958 7.105402 7.786049 8.506607 9.083005 9.408253 7.204742 6.963438 5.784996 6.034857 8.498274 8.302469 4.375589 4.784214 9.525000 9.728187 1.810644 0.000000 4.061618 4.784519 13.730207 12.599440 4.064026 8.821103 7.421956 9.975452 6.329744 11.342479 4.915620 12.521438 2.193304 2.617988 3.446075 2.809276 4.693382 1.095360 3.446204 2.158785 3.913892 5.063041 5.883617 6.434524 7.098181 7.340853 9.046980 8.984080 7.399082 7.445521 10.012390 9.964615 6.495921 6.646106 11.488926 11.558268 2.450500 2.366246 0.000000 5.029425 5.413531 13.386391 12.656452 2.499408 8.718345 7.626245 9.952859 6.488967 11.099636 5.475206 12.365403 2.164892 4.208383 3.461750 2.675963 4.719169 3.428396 1.095060 3.911726 2.182166 5.907995 5.095381 7.127535 6.470004 7.375056 8.409873 9.132200 8.188533 7.340504 9.767906 10.398308 7.017699 6.086677 11.432817 10.897701 4.664702 4.658964 4.343113 0.000000 6.468607 6.993141 16.077892 14.891432 5.833645 11.187366 9.771104 12.314397 8.704592 13.699983 7.270066 14.856037 3.443458 5.008321 2.181321 4.724201 2.748054 2.165228 3.911559 1.095177 3.436194 2.755922 4.059562 4.049066 5.027740 5.030658 11.348963 11.407317 9.773115 9.677174 12.261059 12.323819 8.927756 8.921904 13.898644 13.870559 4.817605 4.734695 2.470320 5.006372 0.000000 7.143751 7.480562 15.830229 14.988686 4.903058 11.147119 9.969049 12.340804 8.856991 13.542883 7.696249 14.770995 3.443007 6.019930 2.183687 4.671333 2.753777 3.913682 2.163148 3.436291 1.095243 4.066856 2.760122 5.035930 4.054661 5.038143 10.887509 11.561010 10.425835 9.642632 12.110177 12.722120 9.345219 8.547820 13.892414 13.367579 6.272862 6.222208 5.008857 2.508532 4.347262 0.000000 8.344492 9.095036 18.092592 17.015961 7.410471 13.160152 11.805590 14.365008 10.632477 15.699440 9.267092 16.914701 5.045088 6.927003 2.751536 6.442064 2.184274 4.049140 5.031921 2.760006 4.067421 1.095933 3.438735 2.169374 3.915840 3.437409 13.233511 13.337387 11.881459 11.732834 14.329949 14.433464 10.798252 10.729267 15.864500 15.800980 6.929341 6.518824 4.525904 6.046050 2.266927 4.568985 0.000000 8.842497 8.847146 17.462788 16.416355 6.804599 12.838340 11.553852 13.912047 10.581509 15.201806 9.291800 16.332055 5.041586 7.579800 2.749446 6.405517 2.183870 5.029452 4.045068 4.062062 2.759044 3.438483 1.095727 3.915867 2.169455 3.437428 12.658594 13.325037 11.899420 11.124156 13.585578 14.213132 11.130828 10.390317 15.624602 15.084849 7.558681 7.779236 6.027182 4.557989 4.561558 2.266817 4.350968 0.000000 10.811626 11.429880 20.485873 19.358940 9.715255 15.577949 14.206006 16.752476 13.068398 18.104024 11.684026 19.294762 7.369715 9.383801 4.706274 8.820613 3.453860 6.450367 7.112464 5.081576 5.900689 2.173041 3.916098 1.095602 3.437674 2.179886 15.629039 15.793583 14.280539 14.068421 16.661010 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20.663761 0.000000 12.052150 12.367909 21.345000 20.208563 10.495311 16.551019 15.191159 17.669377 14.130730 19.014497 12.751665 20.165501 8.306862 10.641219 5.439862 9.801002 3.950364 7.677723 7.678219 6.292224 6.296367 3.442955 3.443035 2.182477 2.182420 1.095457 16.493923 16.903682 15.370853 14.892711 17.440190 17.834582 14.494719 14.082664 19.335604 19.001421 10.561630 10.479128 8.392889 8.428768 6.037210 6.044861 4.341279 4.341301 2.515094 2.515038 22.088979 0.000000 C21H22O5 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 0 332.22169999999977 AuxInfo=1/0/N:26,6,24,25,8,7,22,23,10,9,20,21,18,19,14,17,15,13,16,12,11,5,3,4,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1,25.1/rA:48OO1OO1O1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s9;s3s4s10;;s1;;s5s13s14;s15;s13;s13;s15s18;s15s19;s17;s17;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0036475 0.0363618 0.0360511 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= 20100 NPrTT= 102990 LenC2= 12961 LenP2D= 40038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.43D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 48 MxSgA2= 48. 1 Closed 1 0 1 -1187.53674463445 -1187.69093486385 -0.154190229397 -1187.80279931427 -0.111864450416 -1187.06049539498 0.742303919285 -1188.01064571266 -0.950150317678 -1188.06079313746 -0.050147424796 -1188.06443029828 -0.003637160827 -1188.06458538475 -0.000155086469 -1188.06461422560 -0.000028840844 -1188.06462146707 -0.000007241478 -1188.06490144851 -0.000279981435 -1188.06490591289 -0.000004464382 -1188.06490326457 0.000002648323 -1188.06490638099 -0.000003116420 -1188.06490647161 -0.000000090627 -1188.06490647235 -0.000000000738 -1188.06490647248 -0.000000000129 -1188.06490647251 -0.000000000028 -1188.06490647 18 1.182253891161e+03 -6.655026227890e+03 2.343259619848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 530000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.75D+02 2.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.24D+02 3.05D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.37D-01 7.14D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.94D-04 1.73D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.98D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.11D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.74D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.955 -7.824 198.333 -31.131 -13.163 160.124 651.198 -2.171 413.267 -84.631 -41.324 320.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4737.100S 2018-03-15T10:12:21.000+01:00 -18.80892 -18.80600 -18.76728 -18.76405 -18.75958 -10.03783 -10.02684 -9.99898 -9.96714 -9.93997 -9.93243 -9.93213 -9.93137 -9.92490 -9.92309 -9.92265 -9.91969 -9.91952 -9.91931 -9.91919 -9.91895 -9.91756 -9.90999 -9.89743 -9.89675 -9.89498 -1.01499 -1.00943 -0.95939 -0.93524 -0.93002 -0.80694 -0.78541 -0.74193 -0.73106 -0.71779 -0.69902 -0.69177 -0.68615 -0.67159 -0.65029 -0.60196 -0.58666 -0.57521 -0.55097 -0.54649 -0.53701 -0.52061 -0.51853 -0.49446 -0.48398 -0.46258 -0.45421 -0.44191 -0.44108 -0.43900 -0.43293 -0.42394 -0.41540 -0.40945 -0.40724 -0.40553 -0.39876 -0.39406 -0.39028 -0.38816 -0.38392 -0.37087 -0.36955 -0.35786 -0.35150 -0.34694 -0.34412 -0.34065 -0.33123 -0.32610 -0.32203 -0.32103 -0.31477 -0.30676 -0.30564 -0.29852 -0.29518 -0.29278 -0.28329 -0.27499 -0.26507 -0.26016 -0.24693 -0.23944 -0.23294 -0.22852 -0.21941 -0.21337 -0.10857 -0.05802 -0.05407 -0.05043 -0.04885 -0.04270 -0.00255 0.03888 0.04668 0.07195 0.07759 0.07973 0.08178 0.08832 0.09922 0.10336 0.10696 0.11931 0.12150 0.12262 0.13069 0.13277 0.13555 0.14023 0.14426 0.14600 0.15149 0.15510 0.16187 0.16642 0.17098 0.17224 0.17466 0.18170 0.18874 0.19095 0.19488 0.19743 0.19913 0.20574 0.20626 0.20788 0.21508 0.22385 0.22566 0.23616 0.24077 0.24367 0.24871 0.25101 0.25904 0.26648 0.27124 0.27629 0.27786 0.28364 0.28717 0.29476 0.29709 0.30161 0.30565 0.30684 0.31478 0.32167 0.32822 0.32952 0.33845 0.34355 0.34493 0.34887 0.35254 0.35637 0.35827 0.36052 0.36414 0.37309 0.37844 0.37875 0.38111 0.38516 0.39096 0.39418 0.40044 0.40820 0.41452 0.41823 0.42461 0.43279 0.43566 0.43997 0.44512 0.45038 0.45186 0.46086 0.46278 0.47174 0.47799 0.48360 0.48688 0.48952 0.49437 0.50028 0.50601 0.52088 0.52503 0.53653 0.56130 0.57726 0.59043 0.59943 0.60548 0.60764 0.61074 0.62167 0.62546 0.64017 0.64522 0.64804 0.65544 0.66141 0.67017 0.70154 0.70835 0.73666 0.75518 0.75735 0.77078 0.79548 0.79718 0.80412 0.80580 0.82876 0.84200 0.84905 0.85857 0.87834 0.88435 0.90160 0.91182 0.91547 0.91903 0.92201 0.92632 0.93949 0.94428 0.95187 0.96702 0.97920 0.98565 0.99581 1.00653 1.02171 1.02548 1.04366 1.05150 1.05990 1.06233 1.07807 1.08790 1.11355 1.11938 1.12590 1.14314 1.15727 1.16385 1.18315 1.20819 1.22600 1.22910 1.24607 1.25275 1.29586 1.30357 1.31856 1.37715 1.39772 1.46059 1.47206 1.49798 1.56447 1.67022 1.67659 1.68805 1.75826 22.26187 22.37800 22.41423 22.42389 22.49996 22.53180 22.54172 22.54629 22.55782 22.56801 22.58863 22.60949 22.64112 22.66318 22.66611 22.67597 22.67927 22.69501 22.72399 22.75789 22.78162 41.45263 41.52060 41.52321 41.53373 41.54982 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 O O O O O C C 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 -0.253989 -0.231563 -0.418202 -0.230030 -0.206211 -0.353081 -0.379997 -0.375271 -0.517368 -0.485861 0.256766 0.172470 0.305443 -0.424825 0.363327 0.118701 0.339236 -0.352618 -0.364413 -0.407441 -0.393392 -0.388467 -0.388556 -0.235768 -0.234898 -0.236468 0.192104 0.188216 0.207299 0.230876 0.219526 0.220661 0.243757 0.253177 0.250570 0.253188 0.257501 0.254721 0.239850 0.276052 0.243020 0.244427 0.238454 0.240864 0.229235 0.230058 0.375354 0.233563 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 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.253989 -0.231563 -0.042848 -0.230030 -0.206211 0.027239 0.058178 0.064917 -0.020433 0.017896 0.256766 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