Gaussian 09 GINC-KIMIK2034 CBGUSER 000261988 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.17910319999987 0 1 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12709.inp" -scrdir="/scratch/" chk=000261988.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 000261988 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 19 16 16 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 18.9984033 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 19 20 20 20 10 18 19 18 5 6 8 21 7 22 23 9 24 25 10 26 27 28 29 30 12 31 32 11 33 14 15 13 34 16 17 35 36 37 18 38 39 40 41 42 43 44 20 45 46 47 48 49 1.3762 1.3794 1.4619 1.2153 1.5427 1.5433 1.5346 1.1218 1.5319 1.1107 1.1074 1.5353 1.1083 1.1073 1.5365 1.1094 1.1092 1.0952 1.0954 1.095 1.4974 1.1186 1.1119 1.5265 1.1178 1.4831 1.3465 1.343 1.0887 1.4954 1.5002 1.0979 1.1066 1.1143 1.4657 1.0952 1.0969 1.0966 1.1054 1.0986 1.0982 1.0967 1.5151 1.1052 1.1046 1.0974 1.1007 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 6 6 8 4 4 4 7 7 22 4 4 4 9 9 24 5 5 5 10 10 26 4 4 4 28 28 29 6 6 6 12 12 31 1 1 1 7 7 11 10 10 14 9 9 13 12 12 16 11 11 11 35 35 36 11 11 18 13 13 13 39 39 40 13 13 13 42 42 43 2 2 3 2 2 2 20 20 45 19 19 19 47 47 48 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 6 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 7 11 33 11 33 33 14 15 15 13 34 34 16 17 17 35 36 37 36 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 15 15 20 45 46 45 46 46 47 48 49 48 49 49 117.8808 113.5107 111.3869 106.3659 109.8567 107.5577 107.8802 114.1328 107.981 108.9828 110.3185 109.6002 105.4505 114.6462 108.5198 109.7157 109.2254 108.8337 105.5041 111.3241 110.1819 109.8507 110.482 109.6912 105.1302 111.3316 111.349 111.9439 107.3221 107.3346 107.3143 114.073 109.3766 108.7552 110.1078 108.839 105.3101 108.4774 107.8551 105.1619 112.3302 110.9418 111.7179 117.0502 118.4506 124.4332 124.3683 114.9431 120.6842 123.8371 121.03 115.1327 113.2616 112.7833 110.0703 107.1498 107.3034 105.8575 124.2169 121.948 113.8351 112.6578 112.3456 111.3347 106.8008 106.196 107.1146 110.8522 111.0357 112.8958 107.3699 107.179 107.2452 121.049 108.6543 130.2953 109.8266 100.8102 108.6274 113.2941 112.6125 110.951 111.4909 110.99 111.501 107.1607 107.9054 107.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 31 31 32 32 1 1 7 7 33 33 10 10 10 15 15 15 10 10 14 14 9 9 34 34 12 12 12 17 17 17 12 12 12 16 16 16 11 11 38 38 2 2 2 45 45 45 46 46 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 3 15 20 45 46 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 12 31 32 12 31 32 12 31 32 1 11 33 1 11 33 1 11 33 13 34 13 34 13 34 14 15 14 15 14 15 35 36 37 35 36 37 18 38 18 38 16 17 16 17 39 40 41 39 40 41 42 43 44 42 43 44 2 3 2 3 47 48 49 47 48 49 47 48 49 -1.5008 178.1143 -77.701 162.5099 45.8615 59.5424 -63.5119 -177.581 -65.0815 171.8642 57.7951 177.6173 54.5629 -59.5061 52.61 175.006 -70.1906 178.0552 -59.5488 55.2546 -64.7734 57.6227 172.426 -53.9914 -173.7161 66.1532 179.3576 59.633 -60.4978 62.3878 -57.3368 -177.4676 -168.4855 -45.5505 69.8127 -46.7097 76.2253 -168.4114 68.9743 -168.0906 -52.7274 55.6016 -68.1964 177.2834 -66.4115 169.7905 55.2703 178.8765 55.0784 -59.4418 179.6197 60.4932 -65.3467 56.8569 -62.2696 171.8905 -58.5859 -177.7124 56.4477 -163.912 16.8539 -40.509 140.257 74.4524 -104.7817 -60.0991 122.7235 59.3912 -117.7863 -175.1918 7.6308 42.773 164.6892 -77.3421 -140.2361 -18.3199 99.6488 176.2361 -3.6544 -0.7158 179.3936 0.2112 -179.9811 179.4036 -0.7887 -159.82 -39.14 81.0014 20.3621 141.042 -98.8165 114.3454 -126.3954 -5.9169 -65.8311 53.4281 173.9066 172.8129 -7.6194 -7.2886 172.2791 -51.1644 68.2218 -171.8437 60.6931 -179.9206 -59.9861 -172.3617 -52.9754 66.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14311 LenP2D= 44497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.53D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00211 0.00278 0.00284 0.00314 0.00346 0.00386 0.00482 0.00512 0.00631 0.00726 0.00850 0.00981 0.00993 0.01431 0.01565 0.01812 0.02066 0.02391 0.02897 0.02994 0.03269 0.03359 0.03506 0.04211 0.04411 0.04603 0.04746 0.04797 0.04921 0.04984 0.05122 0.05311 0.05437 0.05485 0.05568 0.05657 0.05675 0.05806 0.06091 0.06258 0.06973 0.07063 0.07258 0.07265 0.07421 0.07602 0.08286 0.08752 0.08789 0.09620 0.10902 0.11612 0.12345 0.12583 0.12726 0.13014 0.13772 0.15082 0.15560 0.15818 0.15973 0.16000 0.16000 0.16004 0.16008 0.16009 0.16011 0.16027 0.16034 0.16039 0.16072 0.16115 0.16149 0.16225 0.17714 0.18210 0.19302 0.21033 0.21964 0.22241 0.22802 0.23029 0.23164 0.24034 0.24965 0.25053 0.25142 0.25458 0.26143 0.27417 0.27882 0.28389 0.28684 0.29080 0.29414 0.29504 0.30140 0.30917 0.31239 0.31475 0.31839 0.31893 0.32146 0.32395 0.32494 0.32596 0.32735 0.32782 0.32821 0.32889 0.32941 0.33067 0.33106 0.33135 0.33167 0.33299 0.33432 0.33690 0.33863 0.33903 0.33926 0.33978 0.34037 0.34075 0.34138 0.34180 0.34222 0.34237 0.34336 0.34785 0.35057 0.35420 0.36899 0.38522 0.40288 0.43107 0.50827 0.58127 0.59940 0.96835 RFO step: Lambda=-1.68946087D-08. 1 2 3 0.00136207 0.00000142 0.00000000 0.00000098 0.00000001 0.00000001 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 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 2.80244 2.66008 2.82159 2.38005 2.93947 2.93594 2.92445 2.09875 2.92566 2.09188 2.09818 2.93693 2.09760 2.09642 2.90677 2.08854 2.08941 2.09084 2.09009 2.09114 2.86707 2.08985 2.10016 2.87733 2.09186 2.85334 2.58803 2.57933 2.08441 2.87082 2.87554 2.08773 2.07591 2.09499 2.79476 2.07187 2.09479 2.08231 2.09513 2.09490 2.09509 2.08628 2.89524 2.08217 2.08665 2.08609 2.08438 2.08987 2.02943 1.98105 1.95567 1.84598 1.92588 1.86643 1.88219 2.00771 1.90077 1.88842 1.91216 1.89846 1.84971 2.01342 1.88302 1.91512 1.89428 1.90365 1.84694 1.95380 1.93630 1.92515 1.90630 1.86979 1.86941 1.94295 1.93446 1.94727 1.88129 1.88184 1.87299 1.97146 1.92227 1.87769 1.93616 1.90372 1.84730 1.87187 1.87955 1.84036 2.00404 1.92549 1.93351 2.03402 2.05226 2.19668 2.24386 1.99241 2.04681 2.17856 2.10683 1.99775 1.91086 1.94875 1.93001 1.92569 1.86112 1.88533 2.20286 2.09021 1.99011 1.92775 1.98290 1.93157 1.87432 1.85828 1.88375 1.93783 1.93841 1.95269 1.85863 1.88569 1.88696 2.13636 1.89948 2.24735 1.93218 1.80926 1.89629 1.95571 1.94043 1.92509 1.93500 1.93302 1.91468 1.90310 1.88882 1.88806 -0.01512 3.12516 -1.50967 2.67336 0.62586 1.08034 -1.07341 -3.07647 -1.11562 3.01381 1.01075 3.12118 0.96742 -1.03563 0.98658 3.10732 -1.17150 -3.08490 -0.96416 1.04021 -1.04227 1.07847 3.08283 -0.91894 -3.01275 1.18425 3.13846 1.04465 -1.04154 1.10562 -0.98818 -3.07437 -3.09168 -0.95725 1.11130 -0.94399 1.19044 -3.02419 1.07057 -3.07819 -1.00963 1.05463 -1.12099 -3.12659 -1.06002 3.04755 1.04194 -3.06444 1.04313 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0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00009 0.00003 0.00004 -0.00001 -0.00004 0.00003 -0.00004 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00004 0.00003 0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00007 0.00006 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00010 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00015 -0.00007 -0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00006 0.00004 -0.00003 0.00003 0.00009 0.00007 0.00115 0.00114 0.00117 -0.00013 -0.00016 -0.00019 -0.00016 -0.00019 -0.00021 -0.00017 -0.00020 -0.00022 -0.00007 -0.00015 -0.00015 -0.00003 -0.00011 -0.00011 -0.00006 -0.00013 -0.00013 -0.00022 -0.00022 -0.00022 -0.00027 -0.00026 -0.00027 -0.00022 -0.00021 -0.00021 -0.00091 -0.00086 -0.00086 -0.00086 -0.00081 -0.00082 -0.00084 -0.00078 -0.00079 -0.00040 -0.00036 -0.00037 -0.00032 -0.00028 -0.00030 -0.00039 -0.00034 -0.00036 0.00009 0.00009 0.00006 0.00006 0.00006 0.00003 0.00004 0.00004 0.00001 0.00035 0.00017 0.00026 0.00008 0.00033 0.00016 0.00009 0.00020 0.00008 0.00019 0.00009 0.00020 0.00028 0.00022 0.00028 0.00016 0.00010 0.00015 -0.00001 0.00004 0.00011 0.00017 -0.00024 -0.00025 -0.00006 -0.00007 0.00015 0.00008 0.00014 0.00016 0.00009 0.00015 0.00035 0.00036 0.00032 0.00034 0.00036 0.00031 0.00111 0.00109 0.00106 0.00103 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00008 -0.00001 -0.00002 2.80247 2.66014 2.82162 2.38004 2.93948 2.93601 2.92441 2.09875 2.92567 2.09189 2.09819 2.93691 2.09759 2.09643 2.90679 2.08855 2.08940 2.09085 2.09009 2.09113 2.86710 2.08984 2.10015 2.87730 2.09185 2.85335 2.58805 2.57934 2.08441 2.87082 2.87553 2.08773 2.07591 2.09498 2.79474 2.07187 2.09480 2.08232 2.09511 2.09489 2.09510 2.08628 2.89522 2.08216 2.08666 2.08610 2.08435 2.08987 2.02943 1.98107 1.95569 1.84597 1.92588 1.86638 1.88219 2.00770 1.90080 1.88838 1.91217 1.89844 1.84973 2.01339 1.88299 1.91509 1.89426 1.90373 1.84696 1.95383 1.93629 1.92511 1.90633 1.86975 1.86943 1.94294 1.93448 1.94730 1.88128 1.88183 1.87297 1.97137 1.92223 1.87772 1.93620 1.90376 1.84732 1.87185 1.87955 1.84035 2.00407 1.92547 1.93353 2.03407 2.05225 2.19664 2.24392 1.99234 2.04681 2.17856 2.10684 1.99775 1.91083 1.94868 1.93007 1.92570 1.86111 1.88538 2.20287 2.09021 1.99010 1.92771 1.98286 1.93168 1.87431 1.85826 1.88376 1.93786 1.93839 1.95268 1.85864 1.88571 1.88694 2.13635 1.89946 2.24738 1.93233 1.80919 1.89626 1.95569 1.94039 1.92510 1.93503 1.93301 1.91461 1.90315 1.88879 1.88809 -0.01502 3.12523 -1.50853 2.67450 0.62703 1.08021 -1.07358 -3.07666 -1.11578 3.01362 1.01054 3.12101 0.96722 -1.03586 0.98651 3.10717 -1.17165 -3.08493 -0.96427 1.04010 -1.04232 1.07834 3.08270 -0.91916 -3.01296 1.18403 3.13819 1.04439 -1.04181 1.10541 -0.98839 -3.07459 -3.09259 -0.95811 1.11044 -0.94485 1.18963 -3.02501 1.06974 -3.07897 -1.01042 1.05423 -1.12134 -3.12696 -1.06034 3.04727 1.04165 -3.06483 1.04278 -0.96284 -2.98540 1.21006 -0.98959 1.14630 -0.94142 -3.14108 -0.87290 -2.96062 1.12291 -2.35134 0.80695 -0.18340 2.97489 1.84480 -1.28010 -0.91718 2.24575 1.16626 -1.95400 -2.92145 0.24148 0.84850 2.98619 -1.19717 -2.31643 -0.17874 1.92109 3.07815 -0.06022 -0.03989 3.10493 0.00277 -3.12872 3.12723 -0.00427 -2.06846 0.03880 2.16126 1.06359 -3.11233 -0.98988 2.09770 -2.12087 -0.01061 -1.03478 1.02983 3.14009 3.11315 -0.02990 -0.03151 3.10863 -0.97304 1.14211 -3.05813 1.03735 -3.13069 -1.04774 -3.08263 -0.96748 1.11547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.007304 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.237159e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 19 20 20 20 10 18 19 18 5 6 8 21 7 22 23 9 24 25 10 26 27 28 29 30 12 31 32 11 33 14 15 13 34 16 17 35 36 37 18 38 39 40 41 42 43 44 20 45 46 47 48 49 1.483 1.4077 1.4931 1.2595 1.5555 1.5536 1.5476 1.1106 1.5482 1.107 1.1103 1.5542 1.11 1.1094 1.5382 1.1052 1.1057 1.1064 1.106 1.1066 1.5172 1.1059 1.1114 1.5226 1.107 1.5099 1.3695 1.3649 1.103 1.5192 1.5217 1.1048 1.0985 1.1086 1.4789 1.0964 1.1085 1.1019 1.1087 1.1086 1.1087 1.104 1.5321 1.1018 1.1042 1.1039 1.103 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 5 6 6 8 4 4 4 7 7 22 4 4 4 9 9 24 5 5 5 10 10 26 4 4 4 28 28 29 6 6 6 12 12 31 1 1 1 7 7 11 10 10 14 9 9 13 12 12 16 11 11 11 35 35 36 11 11 18 13 13 13 39 39 40 13 13 13 42 42 43 2 2 3 2 2 2 20 20 45 19 19 19 47 47 48 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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113.6116 110.671 107.3909 106.4714 107.9312 111.0295 111.0628 111.881 106.4919 108.0422 108.1147 122.4042 108.8322 128.7635 110.7057 103.6629 108.6492 112.054 111.1785 110.2994 110.8675 110.7539 109.7028 109.0398 108.2214 108.1778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 31 31 32 32 1 1 7 7 33 33 10 10 10 15 15 15 10 10 14 14 9 9 34 34 12 12 12 17 17 17 12 12 12 16 16 16 11 11 38 38 2 2 2 45 45 45 46 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 15 20 45 46 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 12 31 32 12 31 32 12 31 32 1 11 33 1 11 33 1 11 33 13 34 13 34 13 34 14 15 14 15 14 15 35 36 37 35 36 37 18 38 18 38 16 17 16 17 39 40 41 39 40 41 42 43 44 42 43 44 2 3 2 3 47 48 49 47 48 49 47 48 -0.8661 179.0582 -86.4978 153.1721 35.859 61.8991 -61.502 -176.2688 -63.9204 172.6785 57.9117 178.8305 55.4294 -59.3374 56.527 178.0363 -67.1221 -176.7515 -55.2422 59.5994 -59.7175 61.7917 176.6334 -52.6515 -172.6176 67.8523 179.8204 59.8543 -59.6758 63.3476 -56.6185 -176.1487 -177.1402 -54.8466 63.6728 -54.0865 68.207 -173.2735 61.3394 -176.3671 -57.8476 60.4258 -64.2278 -179.1403 -60.7349 174.6116 59.699 -175.5796 59.7668 -55.1458 -171.0563 69.3263 -56.7027 65.6744 -53.943 -179.972 -50.0162 -169.6336 64.3374 -134.7416 46.2252 -10.5228 170.444 105.6799 -73.3534 -52.5555 128.6605 66.8172 -111.9667 -167.3917 13.8244 48.5991 171.083 -68.6084 -132.7309 -10.2469 110.0617 176.3658 -3.4527 -2.2918 177.8896 0.1728 -179.2481 179.1804 -0.2405 -118.5227 2.2187 123.8229 60.9303 -178.3283 -56.7241 120.1695 -121.5379 -0.6263 -59.3082 58.9844 179.8961 178.3065 -1.7754 -1.8659 178.0522 -55.7493 65.4361 -175.2191 59.4383 -179.3762 -60.0315 -176.6173 -55.4318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.17910319999987 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.602932 0.000000 5.242920 2.260315 0.000000 4.936740 6.790145 6.205455 0.000000 3.723502 5.510678 5.169361 1.542743 0.000000 5.239920 7.243463 6.171493 1.543259 2.580940 0.000000 2.365342 5.779307 5.295893 2.580560 1.531903 3.115439 0.000000 5.383026 8.027883 7.596736 1.534567 2.541966 2.519004 3.123860 0.000000 5.405349 6.436765 5.063237 2.591350 3.063532 1.535342 3.624577 3.920743 0.000000 1.376186 4.758104 4.525520 3.922460 2.533619 4.436620 1.536453 4.581479 4.550054 0.000000 2.347831 3.596181 3.017597 4.371039 3.031989 4.619700 2.544233 5.415421 4.211469 1.526498 0.000000 6.390056 6.196101 5.005195 3.074440 3.549715 2.544591 4.545842 4.503811 1.497380 5.327638 4.805464 0.000000 6.862640 5.598794 4.309612 4.241743 4.376367 3.805907 5.324817 5.731364 2.513221 5.787664 4.935701 1.343011 0.000000 2.935147 4.348384 2.932285 4.654327 3.675215 4.395668 3.099596 5.789242 3.705965 2.566860 1.483062 4.514409 4.589078 0.000000 3.391405 2.311791 2.434975 5.009211 3.602979 5.453529 3.544310 6.131358 4.916022 2.470135 1.346473 5.134408 5.004541 2.504144 0.000000 6.571854 5.049088 3.313521 5.087525 4.905285 4.509592 5.509228 6.602327 3.020991 5.666188 4.527176 2.505292 1.495393 3.895129 4.594743 0.000000 8.092498 5.962017 5.027910 5.193233 5.365152 4.993873 6.510090 6.615978 3.889633 6.920131 6.052843 2.476188 1.500208 5.892547 5.851296 2.528328 0.000000 4.682816 1.379420 1.215296 5.901290 4.668373 6.156745 4.803280 7.192899 5.287495 3.861909 2.486103 5.245746 4.737939 3.009313 1.465679 4.057720 5.403283 0.000000 6.969242 1.461864 2.701707 7.908858 6.750594 8.249702 7.114093 9.231704 7.265555 6.156649 4.888527 6.837238 5.989865 5.382796 3.687178 5.315313 6.103961 2.434304 0.000000 7.712749 2.436209 3.133618 7.691730 6.752676 8.003441 7.403395 9.084128 6.943446 6.719924 5.462711 6.226547 5.235501 5.860146 4.337901 4.753555 5.028997 3.105882 1.515121 0.000000 5.820144 6.792865 6.336805 1.121841 2.148001 2.164421 3.506581 2.161145 2.859940 4.670535 4.927550 2.762397 3.872696 5.275171 5.315772 4.972046 4.544253 6.039538 7.798270 7.386358 0.000000 3.976312 4.634569 4.187428 2.161424 1.110735 2.835752 2.182233 3.482223 2.727469 2.687212 2.580955 2.944535 3.506332 3.168411 2.927668 3.941057 4.482590 3.761461 5.784179 5.709756 2.409083 0.000000 4.081910 5.531190 5.634337 2.172094 1.107446 3.521935 2.170567 2.758212 4.073096 2.850878 3.517983 4.316601 5.060029 4.468132 3.798277 5.675142 5.829634 4.933961 6.810875 6.824395 2.456743 1.765097 0.000000 6.296652 8.205897 7.109082 2.167131 3.517297 1.108277 4.141184 2.736743 2.169370 5.518215 5.720475 2.850371 4.176540 5.450378 6.511827 5.064014 5.202526 7.150113 9.146600 8.774307 2.456421 3.797711 4.324402 0.000000 4.765770 7.614371 6.456992 2.181928 2.915597 1.107323 2.877037 2.720111 2.163587 4.232228 4.585348 3.478582 4.642670 4.233134 5.627848 5.088842 5.943783 6.445596 8.692526 8.611743 3.086607 3.340670 3.900751 1.763671 0.000000 2.621803 6.256951 5.368557 2.737204 2.179487 2.677660 1.109404 3.341985 3.121155 2.187316 2.825139 4.322958 5.149637 2.808868 4.026392 5.222728 6.481550 5.114373 7.504948 7.763505 3.759436 2.635206 3.086278 3.702711 2.151001 0.000000 2.622711 6.675813 6.357249 2.916308 2.175061 3.608487 1.109154 2.877473 4.446926 2.177005 3.497440 5.397104 6.291931 4.102862 4.446668 6.573996 7.436240 5.789689 8.057031 8.381776 3.895492 3.092875 2.461114 4.487293 3.228867 1.761634 0.000000 5.573113 8.028118 7.905247 2.185635 2.758415 3.485176 3.433091 1.095174 4.759718 4.712951 5.664248 5.158892 6.295220 6.286540 6.220447 7.203205 7.037515 7.349841 9.268547 9.144099 2.521401 3.738506 2.517271 3.743103 3.742200 3.946693 3.035531 0.000000 6.407561 8.915250 8.386336 2.186002 3.499634 2.773070 4.146165 1.095371 4.229330 5.632419 6.382589 4.710272 6.008934 6.628440 7.094415 7.012216 6.803320 8.068164 10.052842 9.786257 2.488622 4.316103 3.738858 2.531237 3.055559 4.206438 3.916070 1.764540 0.000000 4.894391 8.324284 7.802955 2.193142 2.863081 2.788788 2.867263 1.095017 4.224154 4.351573 5.356216 5.099798 6.318654 5.649197 6.250282 7.006685 7.356912 7.407532 9.591291 9.590634 3.094203 3.884540 3.198324 3.114334 2.531760 2.936349 2.366650 1.764396 1.764325 0.000000 4.518326 5.594337 4.150442 2.912761 2.800616 2.179041 3.070250 4.275512 1.118622 3.705097 3.187228 2.155261 2.744393 2.590289 3.965497 2.773204 4.199605 4.362827 6.486546 6.356008 3.354312 2.302456 3.848341 3.088951 2.463975 2.563687 4.046028 5.017042 4.817040 4.431927 0.000000 6.015035 7.188921 5.558613 3.529802 4.098420 2.165941 4.439275 4.684612 1.111875 5.339614 4.934658 2.133925 2.923493 4.132729 5.720566 3.191276 4.299259 5.971790 7.918677 7.587137 3.831260 3.797488 5.140631 2.458813 2.479666 3.722885 5.215392 5.624943 4.844610 4.863667 1.773246 0.000000 1.986977 4.652167 4.948362 4.328261 2.845825 5.144361 2.199523 4.841850 5.352192 1.117812 2.200571 5.941885 6.368379 3.520320 2.589889 6.352383 7.340019 4.054751 6.107878 6.720534 4.943974 3.062786 2.714486 6.183007 5.051893 3.117691 2.511987 4.715618 5.930459 4.702588 4.583432 6.240163 0.000000 6.975361 6.854207 5.911153 2.908083 3.710553 2.638466 4.908365 4.166706 2.191425 5.852026 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4.659669 4.575888 2.181933 1.106977 2.850097 2.183977 3.515658 2.797999 2.756058 2.815594 3.203160 3.430248 3.606799 3.051329 3.310902 4.644928 3.968172 5.874684 5.863274 2.424731 0.000000 4.085091 5.451940 5.879808 2.175117 1.110309 3.535746 2.176263 2.780135 4.131277 2.802530 3.595606 4.480064 4.824773 4.711012 3.799142 4.917366 5.782997 5.013013 6.812352 6.959121 2.441890 1.770575 0.000000 6.489282 8.341133 7.724697 2.169182 3.533767 1.110000 4.187008 2.718704 2.178127 5.627514 6.030246 2.804555 4.135428 6.092102 6.712228 5.111577 5.109678 7.501171 9.375034 9.038079 2.470610 3.831868 4.331342 0.000000 4.961101 7.664620 6.822490 2.192741 2.908930 1.109378 2.912914 2.782859 2.184678 4.328127 4.788218 3.501976 4.666956 4.684749 5.731469 5.156985 5.962968 6.640713 8.795843 8.720916 3.082923 3.306044 3.904295 1.770393 0.000000 2.713226 6.169798 5.395811 2.853760 2.200347 2.831117 1.105210 3.509003 3.313369 2.169560 2.785566 4.577577 5.283116 2.865936 3.946309 5.158871 6.705413 5.074771 7.444377 7.737269 3.840712 2.589924 3.103044 3.851604 2.286640 0.000000 2.550681 6.670240 6.450331 2.910952 2.192559 3.610743 1.105668 2.879962 4.544149 2.142541 3.487750 5.570927 6.270388 4.125578 4.441664 6.275696 7.524726 5.823869 8.089418 8.494835 3.883960 3.100479 2.502091 4.452597 3.212242 1.778484 0.000000 5.486713 7.979881 8.240902 2.205521 2.785391 3.519573 3.455337 1.106427 4.814738 4.654643 5.759660 5.213887 6.020321 6.587215 6.245138 6.638906 6.810696 7.482281 9.314897 9.340740 2.539132 3.772594 2.534360 3.744896 3.803363 4.077016 3.037539 0.000000 6.445513 8.934078 8.849406 2.199063 3.532473 2.798943 4.207561 1.106028 4.246827 5.660960 6.578381 4.655796 5.743813 7.083821 7.195994 6.655018 6.499820 8.294846 10.167093 10.007092 2.487508 4.350427 3.759274 2.508594 3.140916 4.401850 3.931204 1.787527 0.000000 4.890126 8.352414 8.127414 2.208761 2.908996 2.808914 2.927775 1.106582 4.291441 4.371726 5.488634 5.154129 6.193662 5.950250 6.324850 6.750972 7.245843 7.572394 9.690006 9.782201 3.100503 3.923267 3.247103 3.070805 2.588557 3.122677 2.377118 1.788332 1.782228 0.000000 5.088713 5.741471 4.724278 2.922875 2.851700 2.195883 3.277058 4.340809 1.105902 4.063181 3.702205 2.173440 2.770098 3.521813 4.269263 2.780299 4.278308 4.725949 6.647006 6.407497 3.269471 2.289399 3.876417 3.097615 2.521712 2.784828 4.209662 5.075531 4.854080 4.553805 0.000000 6.436105 7.432933 6.261204 3.549292 4.138331 2.166592 4.541013 4.711840 1.111359 5.589273 5.373235 2.153846 3.210593 4.958214 6.029911 3.766232 4.501213 6.418277 8.222091 7.813054 3.829501 3.836676 5.173627 2.476848 2.454649 3.851739 5.248842 5.662515 4.857612 4.888347 1.768951 0.000000 2.073401 4.639590 4.969042 4.267188 2.785519 5.169173 2.184984 4.747175 5.519981 1.106966 2.177107 6.226976 6.403930 3.511812 2.570050 5.916913 7.564622 4.045738 6.124587 6.817956 4.847270 3.048910 2.572995 6.176121 5.070460 3.092168 2.509781 4.553967 5.846420 4.656448 4.811208 6.382419 0.000000 7.726494 7.636514 7.175283 3.351771 4.305832 2.774410 5.442969 4.497326 2.210928 6.537956 6.453180 1.103021 2.111742 6.587374 6.682469 3.529527 2.667755 7.038826 8.359418 7.641943 2.813077 3.975719 4.953937 2.576157 3.792987 5.251638 6.066923 5.193938 4.358552 5.211903 3.117234 2.635837 6.968243 0.000000 2.493042 5.324011 3.920555 5.688517 4.594813 5.535923 3.471551 6.511141 5.307684 2.758823 2.147836 6.461194 6.701116 1.104779 3.327414 5.886115 8.163446 4.000782 6.386752 7.090666 6.483696 4.404658 5.256515 6.592666 5.012055 3.049705 4.153721 6.922170 7.441540 6.107821 4.328034 5.597934 3.724382 7.409856 0.000000 3.874903 4.130497 2.261877 5.964354 4.850123 5.760213 4.243199 7.112070 5.071242 3.518978 2.170435 5.923729 5.827595 1.098523 2.725677 4.719878 7.202324 2.731331 4.939098 5.526895 6.511772 4.247993 5.510132 6.820249 5.528275 3.900339 5.191339 7.526254 7.991657 6.964445 3.976290 5.378094 4.320298 6.985334 1.808519 0.000000 3.398063 5.114003 3.590074 4.524658 3.674948 4.127624 3.002494 5.615111 3.625820 2.925370 2.164678 4.761904 5.044094 1.108622 3.224883 4.348661 6.539683 3.763312 6.111548 6.437520 5.214350 3.272572 4.564751 5.170735 3.778514 2.354523 3.947040 6.186446 6.424992 5.404231 2.615334 3.900878 3.948563 5.730039 1.775051 1.785874 0.000000 3.778467 2.402873 3.361247 5.151210 3.643963 5.938287 3.713525 6.101781 5.727450 2.649744 2.137355 6.041910 5.724348 3.544224 1.096384 4.844248 6.711737 2.170155 3.895595 4.641658 5.361701 3.171904 3.449212 6.971302 6.123191 4.378577 4.461435 5.946522 7.108478 6.305032 4.865410 6.626298 2.270563 6.934871 4.200027 3.810071 4.149472 0.000000 7.628420 4.991932 4.207184 5.696020 5.421520 5.337749 6.222985 7.239716 3.914741 6.414591 5.414705 3.264964 2.171078 5.350389 5.088377 1.108515 2.834402 4.521371 5.105779 4.155006 5.389341 4.378387 6.014915 5.915258 5.979300 6.032998 7.272652 7.720977 7.644704 7.760575 3.540582 4.256159 6.861558 4.154063 6.421851 5.059856 4.902337 5.634959 0.000000 5.877447 4.332608 3.396051 4.344004 3.853679 4.057893 4.482654 5.877691 2.787612 4.684258 3.763287 2.742498 2.205240 3.742888 3.688388 1.101911 3.527756 3.523918 4.931060 4.469165 4.302785 2.820117 4.560252 4.866938 4.551783 4.285032 5.552666 6.372009 6.442139 6.266099 2.060019 3.349289 5.222742 3.833838 4.808893 3.688044 3.256692 4.321091 1.781344 0.000000 6.816692 3.864051 3.862543 4.907459 4.384314 5.047614 5.375077 6.404414 3.971479 5.449435 4.602169 3.295667 2.173986 5.032825 4.016646 1.108695 2.805864 3.662026 4.275637 3.462787 4.502095 3.314308 4.716416 5.739327 5.771169 5.497884 6.383118 6.662875 6.934678 7.019589 3.511342 4.714136 5.653583 4.182422 6.127788 4.923224 4.786683 4.284441 1.776216 1.787641 0.000000 9.422246 6.948165 6.711349 6.067687 6.336110 5.792423 7.534561 7.444274 4.621220 8.079248 7.428396 3.242641 2.180616 7.587822 7.089975 2.831503 1.108571 6.760833 7.063278 5.847210 5.356343 5.497150 6.767300 5.931682 6.729576 7.457080 8.420858 7.880063 7.515844 8.221976 4.863068 4.964360 8.374676 3.439726 8.636959 7.510633 6.996113 7.352379 2.658343 3.856209 3.160253 0.000000 8.737350 6.184542 6.486460 5.297381 5.439306 5.486235 6.810164 6.596500 4.634045 7.299437 6.826284 3.250757 2.181115 7.331989 6.341545 2.829610 1.108675 6.204858 6.495853 5.397671 4.432825 4.662426 5.613819 5.718350 6.501584 6.987834 7.623285 6.811865 6.755856 7.484030 4.806485 5.326876 7.384179 3.455118 8.381899 7.388792 6.877888 6.356733 3.205542 3.841426 2.624672 1.776484 0.000000 9.204186 7.600852 7.531345 5.075389 5.693826 4.925208 7.039287 6.253673 4.148521 7.848129 7.531298 2.634467 2.187808 7.838115 7.344894 3.515668 1.104014 7.369545 8.012197 6.961908 4.210606 5.106305 6.054654 4.833146 5.979680 7.040484 7.758960 6.668385 6.147977 7.134532 4.705710 4.615124 8.082984 2.315168 8.815961 8.009278 7.158709 7.466421 3.842367 4.374939 3.822502 1.790499 1.791406 0.000000 7.718489 2.054425 3.745769 8.736700 7.465823 9.270415 7.806908 9.958716 8.473499 6.794192 5.679759 8.270187 7.293732 6.384437 4.373640 5.978314 7.735905 3.286244 1.101835 2.197512 8.598486 6.604484 7.331052 10.216774 9.653289 8.221442 8.691046 9.840641 10.822403 10.343197 7.598461 9.209635 6.551237 9.213529 7.164207 5.839150 7.033151 4.303733 6.092703 5.932597 5.127843 7.865548 7.154827 8.763156 0.000000 7.235393 2.122056 2.422911 8.509479 7.272548 8.759234 7.422095 9.828368 7.802914 6.432492 5.066812 7.776487 6.866759 5.362204 3.992955 5.396168 7.528648 2.577839 1.104208 2.188369 8.508203 6.340653 7.402698 9.737159 9.025495 7.603500 8.398701 9.900938 10.686871 10.099187 6.841235 8.370714 6.484477 8.810176 6.135772 4.593610 5.992520 4.381063 5.342667 5.154654 4.822789 7.548192 7.192189 8.599869 1.810384 0.000000 8.095827 2.722390 4.031078 7.555180 6.616923 8.013127 7.397333 8.902978 7.078283 6.850222 5.812551 6.490400 5.319800 6.497729 4.604835 4.186634 5.441070 3.642043 2.184224 1.103911 7.157656 5.627305 6.554811 8.796039 8.635001 7.759455 8.352615 8.868870 9.583715 9.493594 6.428064 7.830687 6.703273 7.315394 7.505218 6.076636 6.766809 4.557437 4.248353 4.566121 3.210369 5.508616 4.782465 6.464952 2.550830 3.105904 0.000000 7.679250 2.797071 2.881938 7.358657 6.461508 7.485801 7.047842 8.821169 6.332707 6.540433 5.263206 5.923025 4.793882 5.544270 4.288847 3.385945 5.211346 3.057651 2.182105 1.103005 7.117297 5.382188 6.693591 8.304473 7.994294 7.161163 8.103704 8.996613 9.496214 9.289844 5.584275 6.895051 6.682581 6.872952 6.572862 4.934228 5.733395 4.670031 3.157170 3.576581 2.782601 5.109881 4.903567 6.308919 3.110183 2.511961 1.797129 0.000000 9.008808 3.442644 4.143598 8.939528 7.980208 9.191522 8.577642 10.353562 8.081572 7.915735 6.660744 7.574340 6.366982 7.048810 5.514509 5.063109 6.513884 4.212352 2.170906 1.105913 8.626921 6.939260 8.053579 9.997726 9.725598 8.791033 9.591715 10.415003 11.043397 10.861529 7.352022 8.666961 7.898956 8.460970 8.009613 6.373420 7.379221 5.701149 4.765544 5.351767 4.333557 6.316359 6.023929 7.593719 2.537883 2.551303 1.790291 1.789066 0.000000 0.3089640 0.2224822 0.1475938 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= 248 248 250 250 250 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14124 LenP2D= 43565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.61D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -913.761461204721 -913.945928005406 -0.184466800685 -914.125972013188 -0.180044007782 -912.638337757894 1.487634255294 -914.085633972488 -1.447296214594 -914.271854972004 -0.186220999516 -914.272284426369 -0.000429454366 -914.272987786764 -0.000703360394 -914.273023091656 -0.000035304893 -914.273027786332 -0.000004694675 -914.273290311186 -0.000262524855 -914.273290892865 -0.000000581679 -914.273290574368 0.000000318497 -914.273291086476 -0.000000512108 -914.273291096827 -0.000000010351 -914.273291097717 -0.000000000890 -914.273291097882 -0.000000000165 -914.273291097870 0.000000000012 -914.273291098 18 9.106336909335e+02 -5.504703855253e+03 1.994121584677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.28871710e-03 -4.57252348e-01 -7.72104064e-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 9 8 8 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 0.000620091 0.046026759 0.049328721 -0.003136733 0.016766527 -0.015913017 0.008558882 -0.046609431 0.049966014 0.002130536 -0.004296809 -0.008313497 -0.003246123 -0.008275763 -0.003396699 0.002994536 -0.000176827 0.002588909 0.005415147 0.001954482 -0.000962536 0.000791602 -0.000713599 -0.003048500 -0.001083711 0.004336437 0.012053598 0.000151617 -0.029343863 -0.036529801 0.010234803 0.010749262 -0.003674282 0.008793492 0.009123781 -0.000362907 -0.005210854 -0.012884108 -0.007850646 -0.000027092 -0.012703750 0.018363742 -0.010879716 -0.000942011 -0.011340897 -0.006704907 0.005690416 0.007778204 0.001046851 -0.004029669 -0.006231595 -0.006597329 0.036778525 -0.034949750 -0.009631392 0.004136028 -0.001147346 0.005223389 -0.009063631 -0.000768337 0.000498815 0.004995147 0.004580455 0.001171336 0.002463176 0.000104965 0.000047309 0.000752141 -0.001201817 0.000537497 -0.000439279 -0.001162316 0.001083845 0.000961403 0.000445584 -0.005686795 0.000807216 -0.000032797 -0.004182388 0.000858374 0.000437984 -0.002164709 0.003383837 -0.006430226 0.006208968 -0.003416056 -0.000614154 0.001048767 0.004529388 0.005789923 0.010087311 -0.007074905 -0.004374761 0.000436057 0.001863780 0.001901428 0.001738124 -0.009238168 -0.000279047 0.002339635 -0.004092783 -0.007236868 0.003594710 0.006438614 -0.000582271 0.002570848 0.002348109 -0.003967764 -0.006027790 0.005962190 0.004126517 0.001510906 0.001277822 0.000535610 -0.001866477 -0.005295486 -0.001363338 0.002727688 0.002401097 0.005239992 -0.000940847 -0.000291402 0.001737441 -0.001599241 -0.006222338 0.002470993 -0.006932784 -0.000578545 -0.001277080 0.004032112 0.001363423 -0.003671221 -0.002486450 -0.006666336 0.002256068 -0.001651109 -0.002445393 -0.000612649 -0.000619164 0.002744852 -0.004699781 0.000405910 -0.000300753 0.002441825 -0.005325174 -0.003611879 -0.000152073 0.049966014 0.011069297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.299826596471 -914.299841752847 -0.000015156376 -914.299841777390 -0.000000024542 -914.299841812377 -0.000000034988 -914.299841829829 -0.000000017452 -914.299841831454 -0.000000001625 -914.299841831547 -0.000000000093 -914.299841831548 -0.000000000001 -914.299841832 8 9.095396445387e+02 -5.402991467195e+03 1.943923690971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.239696 -18.802070 -18.757733 -10.028536 -9.982124 -9.955057 -9.943079 -9.921179 -9.904197 -9.903607 -9.900555 -9.896224 -9.894772 -9.893633 -9.890982 -9.890559 -9.887416 -9.885032 -9.884498 -9.881502 -1.055890 -1.001047 -0.924719 -0.766308 -0.743663 -0.726731 -0.707024 -0.692098 -0.667447 -0.649646 -0.619859 -0.618305 -0.603819 -0.592911 -0.565033 -0.545900 -0.516141 -0.487431 -0.482540 -0.460475 -0.454646 -0.444357 -0.426873 -0.419855 -0.417105 -0.408306 -0.399125 -0.394695 -0.389956 -0.387971 -0.380667 -0.374996 -0.369219 -0.365968 -0.358384 -0.356644 -0.344248 -0.341967 -0.339687 -0.336148 -0.334412 -0.329744 -0.325758 -0.319957 -0.313793 -0.310536 -0.300428 -0.295694 -0.292737 -0.283845 -0.280910 -0.276945 -0.270192 -0.264798 -0.253640 -0.242064 -0.225316 -0.196654 -0.091719 -0.004661 0.019677 0.044664 0.053036 0.058239 0.067869 0.084604 0.085363 0.091985 0.097968 0.100624 0.108625 0.111019 0.118477 0.118940 0.125698 0.133286 0.139035 0.141287 0.147770 0.150208 0.151857 0.158205 0.159352 0.165482 0.168555 0.169579 0.174389 0.176714 0.181803 0.185554 0.187253 0.187567 0.191871 0.195636 0.199643 0.201073 0.212530 0.214805 0.216429 0.219428 0.222938 0.227896 0.235960 0.241160 0.247938 0.250753 0.257382 0.264211 0.267982 0.271615 0.278493 0.281590 0.288278 0.295331 0.299696 0.305693 0.309198 0.319124 0.321796 0.333640 0.340887 0.345283 0.354107 0.361953 0.363175 0.364714 0.367744 0.370164 0.382445 0.387175 0.402795 0.406562 0.414889 0.418076 0.426415 0.437432 0.447087 0.454798 0.462539 0.465660 0.473158 0.480069 0.481317 0.492627 0.500580 0.512452 0.523670 0.527680 0.535679 0.543762 0.555219 0.566317 0.593280 0.596542 0.619806 0.637385 0.645267 0.658816 0.703684 0.717665 0.728275 0.741460 0.760614 0.802094 0.814340 0.826595 0.839611 0.859571 0.878028 0.880619 0.883391 0.903390 0.924151 0.932258 0.943893 0.958903 0.966693 0.975288 0.983951 1.005977 1.014221 1.026078 1.033757 1.047281 1.051807 1.059959 1.062975 1.071975 1.083230 1.089184 1.097262 1.105176 1.117043 1.122387 1.126163 1.137297 1.146020 1.160441 1.180736 1.193131 1.212376 1.214515 1.228470 1.246191 1.266566 1.280935 1.300197 1.324888 1.329458 1.365836 1.388734 1.399353 1.419888 1.435752 1.490268 1.693903 1.757784 1.970924 22.338171 22.406431 22.480330 22.490522 22.518698 22.570526 22.610326 22.614503 22.617766 22.635546 22.657214 22.665745 22.669557 22.685639 22.689208 22.729130 22.757641 41.513628 41.562511 53.011913 37.168761 29.115865 29.117004 15.957160 15.959130 15.959625 15.956019 15.953450 15.958000 15.956462 15.959512 15.957678 15.956810 15.957387 15.958085 15.954831 15.956136 15.956414 15.956029 15.956951 3.657460 2.478130 2.807896 1.553835 1.372833 1.443555 1.539551 1.475771 1.445464 1.493004 1.441940 1.443722 1.446533 1.543396 1.464939 1.408153 1.676550 1.343721 1.464471 1.236760 1.382535 1.271408 1.443067 1.235464 1.389807 1.537098 1.551606 1.300043 1.081414 1.562435 1.053542 1.121369 1.140859 1.291619 1.282063 1.269707 1.306610 1.429081 1.104816 1.268976 1.056455 1.314958 1.397413 1.169827 1.206784 1.273723 1.353639 1.944284 1.845604 2.390948 1.609388 1.375440 1.408867 1.625749 2.334452 1.433943 2.418865 1.176971 1.916513 1.396511 2.202487 2.126028 1.136035 2.137899 1.020456 1.137021 1.058331 1.077802 1.179443 1.069670 1.074379 1.153398 1.048648 0.956206 1.058858 1.115922 1.077007 1.137722 1.103765 1.188371 1.500693 1.194626 1.198918 1.221904 1.371450 1.056752 1.223124 1.197751 1.134558 1.323499 1.204336 1.215950 1.218274 1.192674 1.437596 1.621429 1.148980 1.484760 1.384067 1.425700 1.300734 1.360597 1.480612 1.505579 1.618790 1.366477 1.351795 1.390348 1.411970 1.541766 1.342848 1.646076 1.441142 1.538594 1.319011 1.706075 1.519489 1.607040 1.471730 1.692785 1.748068 1.684419 1.734444 1.881439 1.856993 1.652284 1.823548 1.779285 1.804524 1.852865 2.190449 1.904445 2.071570 2.180360 1.807598 2.697844 2.205154 2.165262 2.211868 1.821649 2.199652 1.797978 1.856661 1.980008 2.221907 1.890758 2.288190 2.070283 1.977607 2.254573 2.164719 2.222537 2.021813 2.495985 1.862234 2.521595 2.132867 1.944280 2.191498 2.154823 2.330331 2.625209 2.288661 2.669954 2.602523 2.640651 2.771578 2.849519 2.899981 2.934760 2.989247 2.904971 2.823065 2.964600 3.111359 2.952882 3.011389 2.991585 2.972400 2.983353 3.024015 2.833812 2.938686 2.824043 2.863181 2.870803 2.738137 2.955874 2.570048 2.609530 2.728813 2.710178 2.690167 2.740169 2.818888 2.839039 2.958215 2.704040 2.700868 2.733590 2.700757 2.738823 2.744181 2.844214 2.755343 2.779763 2.854972 2.742998 2.793242 2.891210 2.774426 2.785910 2.912123 2.989826 2.870990 5.051203 5.357297 6.242418 57.410326 57.408408 57.415197 57.406695 57.404905 57.401852 57.396469 57.381039 57.389603 57.392180 57.399689 57.397559 57.389268 57.383587 57.377407 57.398714 57.394733 105.848935 105.840175 135.437183 9.095396445386D+02 PT10623.600S Thu Mar 8 03:12:41 2018 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 F O O 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 -0.185198 -0.269094 -0.248027 0.007237 -0.443714 -0.465275 -0.492035 -0.764427 -0.436780 -0.136890 0.502360 -0.294372 0.389937 -0.861814 -0.515356 -0.841691 -0.828093 0.243523 -0.262091 -0.689591 0.209077 0.244243 0.198767 0.203315 0.197141 0.238470 0.239608 0.216687 0.218524 0.220798 0.183693 0.215862 0.194912 0.221393 0.254742 0.284489 0.233496 0.260346 0.220195 0.225486 0.284274 0.225173 0.218583 0.226865 0.220405 0.225610 0.229312 0.257074 0.222851 0.00000 -9.95506 -9.94308 -9.92118 -9.90420 -9.90361 -9.90055 -9.89622 -9.89477 -9.89363 -9.89098 -9.89056 -9.88742 -9.88503 -9.88450 -9.88150 -1.05589 -1.00105 -0.92472 -0.76631 -0.74366 -0.72673 -0.70702 -0.69210 -0.66745 -0.64965 -0.61986 -0.61831 -0.60382 -0.59291 -0.56503 -0.54590 -0.51614 -0.48743 -0.48254 -0.46048 -0.45465 -0.44436 -0.42687 -0.41985 -0.41711 -0.40831 -0.39912 -0.39470 -0.38996 -0.38797 -0.38067 -0.37500 -0.36922 -0.36597 -0.35838 -0.35664 -0.34425 -0.34197 -0.33969 -0.33615 -0.33441 -0.32974 -0.32576 -0.31996 -0.31379 -0.31054 -0.30043 -0.29569 -0.29274 -0.28384 -0.28091 -0.27694 -0.27019 -0.26480 -0.25364 -0.24206 -0.22532 -0.19665 -0.09172 -0.00466 0.01968 0.04466 0.05304 0.05824 0.06787 0.08460 0.08536 0.09198 0.09797 0.10062 0.10862 0.11102 0.11848 0.11894 0.12570 0.13329 0.13904 0.14129 0.14777 0.15021 0.15186 0.15820 0.15935 0.16548 0.16856 0.16958 0.17439 0.17671 0.18180 0.18555 0.18725 0.18757 0.19187 0.19564 0.19964 0.20107 0.21253 0.21480 0.21643 0.21943 0.22294 0.22790 0.23596 0.24116 0.24794 0.25075 0.25738 0.26421 0.26798 0.27162 0.27849 0.28159 0.28828 0.29533 0.29970 0.30569 0.30920 0.31912 0.32180 0.33364 0.34089 0.34528 0.35411 0.36195 0.36318 0.36471 0.36774 0.37016 0.38244 0.38717 0.40279 0.40656 0.41489 0.41808 0.42641 0.43743 0.44709 0.45480 0.46254 0.46566 0.47316 0.48007 0.48132 0.49263 0.50058 0.51245 0.52367 0.52768 0.53568 0.54376 0.55522 0.56632 0.59328 0.59654 0.61981 0.63739 0.64527 0.65882 0.70368 0.71767 0.72828 0.74146 0.76061 0.80209 0.81434 0.82659 0.83961 0.85957 0.87803 0.88062 0.88339 0.90339 0.92415 0.93226 0.94389 0.95890 0.96669 0.97529 0.98395 1.00598 1.01422 1.02608 1.03376 1.04728 1.05181 1.05996 1.06298 1.07198 1.08323 1.08918 1.09726 1.10518 1.11704 1.12239 1.12616 1.13730 1.14602 1.16044 1.18074 1.19313 1.21238 1.21452 1.22847 1.24619 1.26657 1.28094 1.30020 1.32489 1.32946 1.36584 1.38873 1.39935 1.41989 1.43575 1.49027 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1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13100 0.86135 1.02099 0.93293 1.41370 1.19376 1.29944 0.50431 0.41919 0.45486 1.13243 0.85925 0.95174 0.90549 1.07803 1.16567 1.16312 0.27903 0.38605 0.35820 1.13252 0.85916 0.97384 0.86087 1.19928 1.10383 1.07496 0.42938 0.36261 0.26908 1.17435 0.81413 0.72280 0.56840 0.84411 0.87950 0.88012 -0.00355 0.03419 0.08336 1.17430 0.81419 0.72076 0.65442 0.88948 0.88317 0.88329 0.14040 0.13875 0.13173 1.17433 0.81421 0.72365 0.64037 0.88488 0.88160 0.87923 0.16221 0.14444 0.12432 1.17426 0.81419 0.72393 0.64446 0.85312 0.90761 0.91343 0.10174 0.16061 0.19019 1.17426 0.81431 0.72339 0.71208 0.89563 0.89609 0.91117 0.19633 0.19114 0.23186 1.17427 0.81416 0.72216 0.65862 0.90761 0.86995 0.89157 0.16208 0.10428 0.15523 1.17457 0.81383 0.75485 0.63087 0.92993 0.72206 0.83964 0.10854 0.06101 0.09976 1.17453 0.81393 0.76768 0.37953 0.83888 0.78694 0.90232 0.00203 0.04046 -0.18091 1.17444 0.81406 0.74938 0.50224 0.91656 0.84191 0.82529 0.11171 0.15966 0.20904 1.17448 0.81410 0.75561 0.37765 0.89944 0.83108 0.81051 -0.13030 0.03136 0.05483 1.17414 0.81428 0.71988 0.75077 0.94542 0.94056 0.86328 0.24614 0.22292 0.15524 1.17435 0.81400 0.74845 0.58285 0.85355 0.84224 0.93139 0.14405 0.20306 0.18723 1.17421 0.81427 0.72225 0.74202 0.88444 0.92338 0.91720 0.17506 0.23063 0.20924 1.17423 0.81431 0.72546 0.72553 0.92754 0.89352 0.89737 0.25883 0.18322 0.19008 1.17464 0.81391 0.80409 0.25065 0.81599 0.82452 0.80206 0.10609 0.10991 0.06227 1.17444 0.81420 0.75063 0.60403 0.79134 0.79854 0.98480 0.11519 0.05683 0.17347 1.17423 0.81439 0.72748 0.67801 0.92225 0.86393 0.93106 0.21082 0.12108 0.22376 0.51642 0.26215 0.51585 0.24676 0.51363 0.29531 0.51395 0.29286 0.51509 0.28287 0.51469 0.25321 0.51201 0.24468 0.51109 0.27587 0.51104 0.27456 0.51171 0.27445 0.51671 0.28104 0.50999 0.28452 0.51665 0.27368 0.51607 0.27234 0.50365 0.23778 0.50303 0.20597 0.50570 0.26620 0.51016 0.23881 0.50689 0.27233 0.51246 0.25516 0.50781 0.27652 0.50772 0.27580 0.50798 0.27737 0.51165 0.26146 0.51595 0.26088 0.50997 0.25568 0.50865 0.26739 0.50903 0.23815 0.50715 0.27589 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 F O O 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 -0.231530 -0.279019 -0.265541 0.002588 -0.430492 -0.429237 -0.483538 -0.746262 -0.459918 -0.135049 0.474612 -0.304285 0.381229 -0.832631 -0.481162 -0.792693 -0.790089 0.235881 -0.263475 -0.667006 0.221433 0.237392 0.191058 0.193189 0.202044 0.232110 0.243313 0.213031 0.214405 0.213835 0.202246 0.205489 0.209673 0.211588 0.258573 0.290999 0.228101 0.251033 0.220786 0.232374 0.215663 0.216480 0.214645 0.226891 0.223171 0.234356 0.223962 0.252816 0.216960 0.00000 1.62662329e-01 -7.99531921e-01 -9.05206291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4134 -2.0322 -2.3008 3.0975 -114.3663 -132.1712 -126.2034 5.5312 5.0429 -2.0858 9.8807 -7.9242 -1.9564 5.5312 5.0429 -2.0858 -71.1566 -85.3996 -15.6638 -17.9131 -32.6267 -23.9821 5.3699 -2.9482 -35.4478 -3.5253 -5021.8103 -3847.4137 -999.4864 -59.6776 285.4607 -132.8221 -401.6661 247.5725 -291.7025 -1477.9912 -1118.1761 -773.7901 -59.0819 62.0321 -64.0107 0 -914.2998418 8.613E-9 7.314E-6 7.346028,-5.8914654,-1.4545627,4.1123323,3.749297,-1.5507511 C01 [X(C17H29F1O2)] 0.1626623 -0.7995319 -0.9052063 @ 0.000001611 0.000005670 0.000006848 -0.000016373 0.000011917 -0.000013442 0.000002500 -0.000000868 -0.000000523 0.000004013 0.000020661 -0.000020282 -0.000000675 -0.000007475 0.000000659 0.000002567 -0.000018909 0.000021745 0.000004834 0.000004838 0.000002199 -0.000013308 -0.000013587 0.000015406 0.000007632 0.000005425 0.000008335 -0.000015182 -0.000003432 -0.000002384 0.000006864 0.000014249 0.000007646 0.000008068 -0.000014254 0.000007853 -0.000021297 -0.000003961 -0.000015694 0.000004065 -0.000010312 -0.000000026 -0.000010586 -0.000011267 -0.000006862 0.000015074 -0.000005232 -0.000019128 0.000001046 0.000002746 0.000006312 0.000011010 0.000012436 0.000012451 0.000008753 -0.000011797 -0.000008624 0.000004227 0.000001438 0.000003969 0.000004007 -0.000001528 0.000004218 0.000003068 0.000000035 0.000001931 0.000002523 0.000003399 0.000001065 -0.000004019 -0.000004362 0.000002061 0.000001309 0.000005714 -0.000001081 -0.000001674 -0.000003763 0.000002655 0.000001310 -0.000003894 0.000002453 0.000003917 0.000000879 0.000002961 0.000005716 0.000001411 0.000005907 0.000003276 0.000002130 0.000003135 0.000004032 -0.000002420 0.000001737 -0.000004701 0.000000193 -0.000002339 0.000005698 -0.000000230 0.000003798 0.000001264 0.000003552 0.000000761 -0.000001831 -0.000000356 -0.000000994 -0.000002633 -0.000004326 -0.000004639 -0.000006089 0.000002108 0.000007421 0.000000211 0.000004843 0.000000983 -0.000003066 -0.000001610 0.000001006 -0.000004696 0.000004697 0.000005395 -0.000002196 0.000001287 0.000003865 -0.000000208 -0.000000337 -0.000004101 -0.000000570 0.000001325 -0.000005122 0.000000000 0.000002248 -0.000002166 0.000005055 0.000002364 -0.000010802 -0.000001957 0.000001530 -0.000004192 -0.000001788 -0.000000753 -0.000008402 -0.000006202 0.000003543 -0.000006966 -0.000004599 0.000004034 -0.000007008 255.17910319999987 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000261988 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H29FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.17910319999987 0 1 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14262.inp" -scrdir="/scratch/" chk=000261988-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 000261988 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 19 16 16 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 18.9984033 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000063 0.069993 0.024746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.505187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.2282527423 258 596 258 78 78 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 49 49 49 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 0 255.17910319999987 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.797455 0.000000 5.359010 2.338352 0.000000 5.048284 6.823201 6.665076 0.000000 3.823887 5.496355 5.476143 1.555498 0.000000 5.474400 7.348412 6.703491 1.553634 2.600207 0.000000 2.432745 5.762645 5.418174 2.618114 1.548193 3.182008 0.000000 5.389991 8.034057 7.990891 1.547555 2.573332 2.545691 3.170044 0.000000 5.856988 6.658985 5.773728 2.626320 3.140227 1.554157 3.785043 3.968582 0.000000 1.482990 4.787940 4.581313 3.971630 2.557902 4.569172 1.538197 4.586770 4.839530 0.000000 2.426913 3.668770 3.079243 4.595276 3.188445 4.921875 2.578938 5.574338 4.696684 1.522616 0.000000 6.951241 6.655602 6.083253 3.144882 3.739046 2.560587 4.799297 4.533186 1.517188 5.742593 5.493232 0.000000 7.337118 5.887379 5.483399 4.043303 4.246612 3.766060 5.380465 5.512987 2.597447 6.023876 5.512289 1.364923 0.000000 2.917486 4.493299 3.043733 5.143191 4.018199 5.009450 3.220557 6.173003 4.576363 2.579304 1.509924 5.585897 5.698625 0.000000 3.522940 2.347915 2.471014 5.127325 3.664650 5.635625 3.541850 6.208496 5.247262 2.474925 1.369526 5.700973 5.407141 2.564811 0.000000 6.805010 4.610751 4.056379 4.659094 4.350191 4.465410 5.249638 6.201822 3.178799 5.517665 4.672807 2.557159 1.519175 4.809470 4.388248 0.000000 8.699144 6.627412 6.544670 5.080836 5.406326 4.963633 6.696165 6.420619 3.969575 7.323664 6.834997 2.509987 1.521672 7.135541 6.541114 2.556939 0.000000 4.828484 1.407653 1.259467 6.136299 4.809641 6.459274 4.847082 7.380839 5.739251 3.892553 2.540888 5.992337 5.412138 3.128351 1.478922 4.104157 6.423530 0.000000 7.174572 1.493123 2.757480 8.027347 6.804260 8.426933 7.136189 9.325373 7.541151 6.211101 4.975298 7.377689 6.415274 5.537961 3.739229 5.031063 6.961546 2.464129 0.000000 7.973969 2.488850 3.342350 7.892833 6.892002 8.199849 7.488951 9.288626 7.162951 6.840999 5.626239 6.726674 5.586655 6.108919 4.467355 4.258914 5.886239 3.238991 1.532093 0.000000 5.920283 6.812334 6.871117 1.110612 2.142862 2.157000 3.524228 2.163694 2.839438 4.699673 5.162323 2.774362 3.522890 5.808241 5.438370 4.349709 4.303069 6.303034 7.923022 7.616800 0.000000 4.155884 4.659669 4.575887 2.181932 1.106977 2.850097 2.183977 3.515658 2.798000 2.756058 2.815593 3.203161 3.430249 3.606798 3.051328 3.310903 4.644928 3.968172 5.874684 5.863274 2.424732 0.000000 4.085092 5.451940 5.879807 2.175116 1.110309 3.535747 2.176264 2.780135 4.131277 2.802529 3.595605 4.480064 4.824773 4.711012 3.799142 4.917366 5.782996 5.013013 6.812351 6.959120 2.441890 1.770575 0.000000 6.489282 8.341133 7.724697 2.169182 3.533767 1.110000 4.187008 2.718704 2.178127 5.627513 6.030246 2.804555 4.135427 6.092102 6.712227 5.111578 5.109677 7.501171 9.375033 9.038078 2.470609 3.831868 4.331342 0.000000 4.961102 7.664621 6.822490 2.192741 2.908931 1.109378 2.912914 2.782859 2.184677 4.328127 4.788218 3.501976 4.666956 4.684750 5.731469 5.156986 5.962967 6.640714 8.795843 8.720916 3.082922 3.306044 3.904295 1.770392 0.000000 2.713227 6.169798 5.395811 2.853759 2.200347 2.831117 1.105209 3.509002 3.313369 2.169560 2.785565 4.577577 5.283116 2.865936 3.946308 5.158871 6.705412 5.074771 7.444377 7.737268 3.840711 2.589923 3.103044 3.851603 2.286641 0.000000 2.550681 6.670241 6.450331 2.910951 2.192559 3.610743 1.105668 2.879962 4.544149 2.142541 3.487750 5.570928 6.270388 4.125578 4.441664 6.275697 7.524726 5.823869 8.089419 8.494835 3.883960 3.100479 2.502092 4.452596 3.212243 1.778484 0.000000 5.486713 7.979881 8.240902 2.205522 2.785390 3.519573 3.455336 1.106427 4.814738 4.654642 5.759659 5.213887 6.020321 6.587214 6.245137 6.638907 6.810696 7.482281 9.314897 9.340740 2.539133 3.772594 2.534360 3.744897 3.803363 4.077015 3.037539 0.000000 6.445514 8.934079 8.849406 2.199064 3.532473 2.798943 4.207561 1.106029 4.246827 5.660960 6.578380 4.655796 5.743814 7.083821 7.195994 6.655019 6.499820 8.294846 10.167093 10.007093 2.487509 4.350428 3.759275 2.508595 3.140917 4.401850 3.931204 1.787528 0.000000 4.890127 8.352415 8.127414 2.208761 2.908996 2.808914 2.927775 1.106581 4.291441 4.371726 5.488634 5.154129 6.193662 5.950251 6.324850 6.750972 7.245843 7.572395 9.690006 9.782201 3.100503 3.923267 3.247104 3.070805 2.588557 3.122677 2.377118 1.788332 1.782228 0.000000 5.088713 5.741471 4.724278 2.922874 2.851699 2.195883 3.277058 4.340809 1.105903 4.063181 3.702205 2.173441 2.770098 3.521813 4.269263 2.780300 4.278308 4.725949 6.647005 6.407497 3.269470 2.289399 3.876417 3.097615 2.521712 2.784828 4.209662 5.075530 4.854080 4.553805 0.000000 6.436105 7.432933 6.261204 3.549292 4.138331 2.166592 4.541013 4.711840 1.111358 5.589272 5.373235 2.153846 3.210593 4.958213 6.029911 3.766232 4.501213 6.418277 8.222090 7.813053 3.829500 3.836677 5.173627 2.476848 2.454649 3.851738 5.248841 5.662515 4.857612 4.888347 1.768951 0.000000 2.073401 4.639590 4.969042 4.267187 2.785519 5.169173 2.184984 4.747175 5.519981 1.106965 2.177106 6.226976 6.403930 3.511811 2.570050 5.916913 7.564621 4.045738 6.124587 6.817956 4.847270 3.048909 2.572996 6.176120 5.070460 3.092168 2.509781 4.553966 5.846420 4.656448 4.811208 6.382418 0.000000 7.726494 7.636514 7.175284 3.351771 4.305832 2.774410 5.442969 4.497327 2.210928 6.537956 6.453180 1.103021 2.111743 6.587374 6.682469 3.529528 2.667755 7.038827 8.359418 7.641943 2.813077 3.975720 4.953937 2.576157 3.792986 5.251638 6.066923 5.193938 4.358552 5.211903 3.117234 2.635837 6.968243 0.000000 2.493042 5.324011 3.920554 5.688517 4.594814 5.535923 3.471551 6.511142 5.307684 2.758823 2.147836 6.461195 6.701116 1.104779 3.327414 5.886116 8.163446 4.000783 6.386752 7.090666 6.483697 4.404658 5.256515 6.592666 5.012056 3.049706 4.153722 6.922170 7.441541 6.107822 4.328034 5.597934 3.724382 7.409856 0.000000 3.874902 4.130498 2.261877 5.964353 4.850123 5.760212 4.243198 7.112069 5.071242 3.518978 2.170435 5.923730 5.827595 1.098523 2.725677 4.719878 7.202324 2.731332 4.939098 5.526895 6.511772 4.247993 5.510131 6.820249 5.528275 3.900339 5.191338 7.526254 7.991658 6.964444 3.976290 5.378093 4.320297 6.985334 1.808518 0.000000 3.398064 5.114003 3.590073 4.524658 3.674948 4.127624 3.002494 5.615111 3.625820 2.925370 2.164678 4.761905 5.044094 1.108622 3.224883 4.348661 6.539682 3.763312 6.111548 6.437519 5.214350 3.272571 4.564751 5.170735 3.778514 2.354524 3.947040 6.186445 6.424993 5.404231 2.615334 3.900878 3.948562 5.730039 1.775051 1.785873 0.000000 3.778467 2.402873 3.361247 5.151209 3.643963 5.938286 3.713525 6.101781 5.727450 2.649744 2.137354 6.041910 5.724348 3.544224 1.096383 4.844247 6.711736 2.170154 3.895595 4.641658 5.361701 3.171903 3.449212 6.971302 6.123191 4.378577 4.461435 5.946521 7.108478 6.305032 4.865409 6.626297 2.270563 6.934872 4.200027 3.810071 4.149471 0.000000 7.628421 4.991933 4.207185 5.696020 5.421519 5.337749 6.222985 7.239716 3.914741 6.414591 5.414705 3.264964 2.171078 5.350389 5.088377 1.108514 2.834402 4.521371 5.105779 4.155005 5.389341 4.378387 6.014914 5.915257 5.979300 6.032997 7.272652 7.720977 7.644704 7.760575 3.540582 4.256159 6.861558 4.154064 6.421851 5.059856 4.902336 5.634959 0.000000 5.877447 4.332608 3.396051 4.344004 3.853679 4.057893 4.482654 5.877691 2.787613 4.684257 3.763287 2.742499 2.205241 3.742888 3.688387 1.101911 3.527756 3.523917 4.931059 4.469164 4.302785 2.820117 4.560251 4.866938 4.551783 4.285032 5.552666 6.372009 6.442140 6.266099 2.060019 3.349289 5.222741 3.833839 4.808893 3.688044 3.256691 4.321090 1.781344 0.000000 6.816692 3.864052 3.862543 4.907459 4.384314 5.047614 5.375078 6.404414 3.971479 5.449435 4.602170 3.295667 2.173986 5.032826 4.016646 1.108694 2.805863 3.662027 4.275636 3.462786 4.502095 3.314309 4.716416 5.739327 5.771169 5.497884 6.383119 6.662875 6.934679 7.019589 3.511343 4.714136 5.653583 4.182422 6.127788 4.923225 4.786683 4.284441 1.776216 1.787641 0.000000 9.422246 6.948165 6.711348 6.067686 6.336109 5.792423 7.534560 7.444273 4.621220 8.079247 7.428395 3.242641 2.180615 7.587821 7.089975 2.831502 1.108571 6.760832 7.063277 5.847210 5.356342 5.497150 6.767299 5.931681 6.729575 7.457079 8.420858 7.880062 7.515843 8.221975 4.863067 4.964360 8.374675 3.439726 8.636959 7.510633 6.996112 7.352378 2.658343 3.856209 3.160252 0.000000 8.737350 6.184542 6.486461 5.297381 5.439306 5.486235 6.810164 6.596500 4.634045 7.299437 6.826284 3.250756 2.181115 7.331989 6.341545 2.829610 1.108675 6.204858 6.495853 5.397672 4.432825 4.662427 5.613818 5.718349 6.501584 6.987833 7.623285 6.811865 6.755856 7.484029 4.806485 5.326875 7.384179 3.455118 8.381899 7.388792 6.877887 6.356733 3.205543 3.841426 2.624672 1.776484 0.000000 9.204186 7.600853 7.531345 5.075390 5.693826 4.925208 7.039287 6.253673 4.148522 7.848128 7.531298 2.634466 2.187808 7.838115 7.344894 3.515668 1.104014 7.369545 8.012196 6.961907 4.210605 5.106306 6.054653 4.833146 5.979679 7.040483 7.758960 6.668385 6.147977 7.134532 4.705710 4.615124 8.082983 2.315169 8.815961 8.009277 7.158709 7.466421 3.842367 4.374939 3.822502 1.790499 1.791406 0.000000 7.718490 2.054425 3.745770 8.736699 7.465823 9.270415 7.806908 9.958716 8.473499 6.794193 5.679759 8.270187 7.293732 6.384437 4.373640 5.978313 7.735904 3.286243 1.101835 2.197512 8.598486 6.604483 7.331051 10.216773 9.653289 8.221441 8.691046 9.840640 10.822403 10.343197 7.598460 9.209635 6.551237 9.213529 7.164207 5.839150 7.033151 4.303733 6.092702 5.932596 5.127843 7.865548 7.154827 8.763156 0.000000 7.235394 2.122056 2.422912 8.509479 7.272549 8.759234 7.422096 9.828369 7.802915 6.432493 5.066813 7.776488 6.866759 5.362204 3.992956 5.396168 7.528649 2.577839 1.104208 2.188369 8.508203 6.340654 7.402698 9.737159 9.025496 7.603501 8.398702 9.900938 10.686872 10.099188 6.841236 8.370714 6.484477 8.810176 6.135772 4.593611 5.992520 4.381063 5.342667 5.154654 4.822790 7.548193 7.192190 8.599870 1.810385 0.000000 8.095828 2.722390 4.031078 7.555180 6.616923 8.013127 7.397333 8.902978 7.078283 6.850222 5.812551 6.490399 5.319800 6.497729 4.604835 4.186633 5.441070 3.642042 2.184224 1.103911 7.157656 5.627305 6.554810 8.796039 8.635001 7.759454 8.352615 8.868869 9.583715 9.493594 6.428064 7.830686 6.703273 7.315394 7.505218 6.076636 6.766809 4.557437 4.248353 4.566120 3.210368 5.508616 4.782466 6.464952 2.550829 3.105904 0.000000 7.679250 2.797071 2.881938 7.358657 6.461509 7.485801 7.047842 8.821169 6.332708 6.540433 5.263206 5.923025 4.793882 5.544270 4.288847 3.385945 5.211346 3.057651 2.182104 1.103004 7.117298 5.382188 6.693591 8.304472 7.994295 7.161163 8.103704 8.996613 9.496215 9.289844 5.584275 6.895050 6.682581 6.872952 6.572862 4.934228 5.733394 4.670030 3.157170 3.576580 2.782601 5.109881 4.903568 6.308919 3.110183 2.511961 1.797129 0.000000 9.008809 3.442645 4.143598 8.939528 7.980208 9.191522 8.577642 10.353562 8.081572 7.915735 6.660745 7.574340 6.366982 7.048810 5.514509 5.063108 6.513883 4.212352 2.170906 1.105913 8.626921 6.939260 8.053578 9.997726 9.725598 8.791033 9.591715 10.415003 11.043397 10.861530 7.352022 8.666961 7.898957 8.460971 8.009613 6.373420 7.379220 5.701149 4.765544 5.351766 4.333557 6.316358 6.023929 7.593719 2.537883 2.551304 1.790291 1.789066 0.000000 C17H29FO2 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 0 255.17910319999987 AuxInfo=1/0/N:20,16,17,8,14,19,9,12,6,5,7,15,13,4,11,10,18,1,3,2/E:(2,3)/CRV:8.3,12.3,13.3,15.3,17.3,19.1/rA:49FOO1CCCCCCCC3C3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7;s10;s9;s12;s11;s11;s13;s13;s2s3s15;s2;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3089640 0.2224822 0.1475938 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= 15931 NPrTT= 79113 LenC2= 14124 LenP2D= 43565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.61D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -913.799899779421 -913.972444886248 -0.172545106827 -914.077577240653 -0.105132354405 -913.146234154908 0.931343085746 -914.211361167243 -1.065127012335 -914.279254678169 -0.067893510926 -914.298553286549 -0.019298608381 -914.299476261183 -0.000922974633 -914.299617914550 -0.000141653367 -914.299642352038 -0.000024437488 -914.299792611399 -0.000150259361 -914.299792280149 0.000000331250 -914.299793219838 -0.000000939689 -914.299793271273 -0.000000051435 -914.299793401315 -0.000000130043 -914.299793403686 -0.000000002370 -914.299793404128 -0.000000000443 -914.299793404135 -0.000000000007 -914.299793404168 -0.000000000032 -914.299793404 19 9.095398570517e+02 -5.402992020108e+03 1.943924116910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865180. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.13D+02 1.05D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.09D+02 2.99D+00. 147 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.10D-01 3.77D-02. 147 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.70D-05 6.56D-04. 62 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.10D-09 5.56D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.20D-13 7.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.79D-15 Solved reduced A of dimension 653 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.508 31.841 190.683 -10.093 -8.928 161.631 371.530 67.695 290.717 -36.731 -22.828 307.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5096.300S Thu Mar 8 03:37:41 2018 -24.23969 -18.80206 -18.75773 -10.02854 -9.98211 -9.95506 -9.94308 -9.92118 -9.90419 -9.90359 -9.90055 -9.89620 -9.89477 -9.89364 -9.89099 -9.89056 -9.88742 -9.88504 -9.88450 -9.88150 -1.05588 -1.00104 -0.92472 -0.76630 -0.74366 -0.72673 -0.70702 -0.69209 -0.66744 -0.64964 -0.61986 -0.61830 -0.60382 -0.59291 -0.56503 -0.54590 -0.51614 -0.48742 -0.48254 -0.46047 -0.45465 -0.44435 -0.42686 -0.41985 -0.41710 -0.40830 -0.39912 -0.39469 -0.38995 -0.38797 -0.38067 -0.37500 -0.36922 -0.36597 -0.35838 -0.35664 -0.34425 -0.34196 -0.33968 -0.33614 -0.33441 -0.32974 -0.32576 -0.31995 -0.31379 -0.31053 -0.30042 -0.29569 -0.29273 -0.28384 -0.28091 -0.27694 -0.27019 -0.26479 -0.25364 -0.24206 -0.22531 -0.19665 -0.09172 -0.00466 0.01968 0.04467 0.05304 0.05824 0.06788 0.08461 0.08537 0.09199 0.09797 0.10062 0.10863 0.11103 0.11848 0.11894 0.12570 0.13329 0.13905 0.14129 0.14777 0.15020 0.15186 0.15820 0.15936 0.16549 0.16855 0.16959 0.17439 0.17672 0.18181 0.18556 0.18725 0.18757 0.19187 0.19564 0.19965 0.20108 0.21253 0.21481 0.21643 0.21943 0.22294 0.22790 0.23596 0.24116 0.24794 0.25074 0.25738 0.26422 0.26798 0.27162 0.27850 0.28159 0.28830 0.29534 0.29969 0.30569 0.30920 0.31913 0.32181 0.33365 0.34090 0.34530 0.35409 0.36195 0.36314 0.36472 0.36777 0.37017 0.38246 0.38719 0.40282 0.40658 0.41491 0.41808 0.42642 0.43744 0.44707 0.45481 0.46254 0.46565 0.47313 0.48009 0.48129 0.49262 0.50060 0.51248 0.52369 0.52768 0.53569 0.54377 0.55522 0.56631 0.59331 0.59656 0.61980 0.63739 0.64527 0.65883 0.70368 0.71765 0.72828 0.74148 0.76064 0.80211 0.81435 0.82659 0.83963 0.85958 0.87804 0.88062 0.88339 0.90339 0.92415 0.93225 0.94390 0.95893 0.96670 0.97530 0.98395 1.00598 1.01423 1.02607 1.03376 1.04728 1.05182 1.05996 1.06298 1.07198 1.08324 1.08918 1.09726 1.10518 1.11705 1.12239 1.12616 1.13731 1.14602 1.16044 1.18074 1.19313 1.21238 1.21452 1.22847 1.24617 1.26656 1.28094 1.30019 1.32489 1.32945 1.36584 1.38875 1.39936 1.41989 1.43576 1.49027 1.69392 1.75778 1.97094 22.33817 22.40643 22.48034 22.49052 22.51870 22.57053 22.61033 22.61450 22.61776 22.63555 22.65722 22.66574 22.66957 22.68564 22.68922 22.72913 22.75764 41.51364 41.56252 53.01192 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 F O O 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 -0.231575 -0.279060 -0.265545 0.002257 -0.429983 -0.429166 -0.483601 -0.746241 -0.460101 -0.134877 0.474624 -0.304221 0.381243 -0.832544 -0.481298 -0.792653 -0.790096 0.235942 -0.263492 -0.666972 0.221478 0.237322 0.190935 0.193208 0.202058 0.232092 0.243264 0.213030 0.214407 0.213838 0.202306 0.205505 0.209595 0.211554 0.258544 0.290981 0.228095 0.251087 0.220756 0.232360 0.215667 0.216481 0.214651 0.226908 0.223184 0.234350 0.223950 0.252805 0.216947 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 F O O C C C C C C C C C C C C C C C C C -0.231575 -0.279060 -0.265545 0.223734 -0.001726 -0.033899 -0.008245 -0.104966 -0.052289 0.074718 0.474624 -0.092667 0.381243 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