Gaussian 09 GINC-KIMIK2028 CBGUSER 000229577 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.2010999999998 0 1 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27829.inp" -scrdir="/scratch/" chk=000229577.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 000229577 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 32 16 16 16 16 16 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 3 12 16 18 44 19 45 19 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 14 32 33 15 34 35 17 36 37 18 38 39 19 40 41 42 43 1.4639 1.4473 1.7623 1.7612 1.4182 1.0098 1.3814 0.9932 1.2072 1.5348 1.5345 1.1077 1.1078 1.5353 1.1071 1.1071 1.5348 1.1073 1.1072 1.5327 1.1126 1.1114 1.5345 1.1074 1.1073 1.1087 1.1075 1.5348 1.1076 1.1074 1.533 1.1075 1.1075 1.5325 1.1088 1.1103 1.5319 1.1032 1.1175 1.4975 1.1134 1.1128 1.1095 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 12 18 19 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 13 13 13 15 15 34 14 14 14 17 17 36 1 1 1 18 18 38 15 15 15 19 19 40 4 4 4 16 16 42 5 5 6 1 1 1 1 1 1 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 3 12 16 12 16 16 44 45 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 16 42 43 42 43 43 6 17 17 119.0853 108.1993 107.2192 108.7635 108.4103 104.1604 111.3644 112.828 111.3891 109.9336 109.9329 109.8599 109.8637 105.7061 111.0739 109.8094 109.8223 110.0506 110.0412 105.9147 111.3401 109.9214 109.9207 109.8376 109.8452 105.8286 111.5668 109.6132 109.516 109.9366 109.9929 106.0641 111.3605 109.8613 109.8715 109.9136 109.9166 105.7664 109.6673 111.7979 112.1962 109.0523 109.1733 104.8065 111.3685 109.8832 109.8796 109.8877 109.9186 105.7509 111.1117 109.8343 109.7925 110.0744 110.0686 105.8248 111.231 110.2372 110.349 109.8243 109.6927 105.3428 111.455 113.6945 109.7613 110.7789 107.7648 102.8959 111.232 110.7917 111.0141 108.8187 109.9647 104.8112 111.4123 103.0472 109.8387 110.8813 111.9176 109.3797 119.3184 109.3365 131.3428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 12 12 12 44 44 44 45 45 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 15 15 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 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 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 19 19 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 30 31 10 30 31 10 30 31 18 38 39 18 38 39 18 38 39 16 42 43 6 17 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 19 40 41 19 40 41 19 40 41 4 42 43 4 42 43 4 42 43 5 6 5 6 5 6 56.733 177.8164 -64.7681 -73.9685 47.1149 164.5304 170.5823 -68.3343 49.0811 26.487 152.5546 -92.8228 156.2439 -77.6885 36.9342 -88.0586 38.0089 152.6316 64.5683 -176.4926 -60.0233 -0.3057 179.2034 -179.8591 -57.8983 58.1833 58.1256 -179.9137 -63.8321 -57.8394 64.1214 -179.7971 -179.9108 -57.965 58.1343 -57.8528 64.093 -179.8077 58.0295 179.9753 -63.9255 -179.8597 58.1294 -57.8445 58.3202 -63.6907 -179.6647 -58.0296 179.9595 63.9856 -179.9463 58.0394 -57.9211 58.0594 -63.955 -179.9155 -57.9475 -179.9619 64.0776 -178.3616 58.9125 -55.0617 -56.5374 -179.2633 66.7625 59.8986 -62.8273 -176.8016 -179.8955 -57.8934 58.0657 -57.9114 64.0907 -179.9502 58.1054 -179.8925 -63.9334 179.9845 -57.9826 57.9874 57.985 -179.9821 -64.0121 -57.9993 64.0336 -179.9964 179.8401 57.7674 -58.1773 57.9469 -64.1257 179.9295 -58.3236 179.6038 63.659 176.6846 55.5071 -60.5193 -61.0037 177.8188 61.7925 54.3218 -66.8557 177.1179 -65.278 -179.4286 58.1381 167.0644 52.9138 -69.5195 55.2113 -58.9393 178.6274 162.7815 -17.7886 -74.8928 104.5371 39.3838 -141.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 10186 LenP2D= 31168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.22D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00037 0.00159 0.00293 0.00296 0.00306 0.00307 0.00310 0.00324 0.00327 0.00342 0.00450 0.00661 0.01947 0.02359 0.03379 0.03423 0.03433 0.03441 0.03464 0.03511 0.03547 0.03586 0.03641 0.04154 0.04298 0.04351 0.04622 0.04770 0.04775 0.04776 0.04785 0.04790 0.04805 0.04819 0.04848 0.04866 0.05272 0.05711 0.06094 0.07067 0.07958 0.08052 0.08158 0.08214 0.08264 0.08368 0.08378 0.08387 0.08407 0.08417 0.08505 0.09656 0.11422 0.11475 0.11885 0.12023 0.12101 0.12155 0.12219 0.12246 0.12256 0.12267 0.12336 0.12469 0.13247 0.15022 0.15529 0.16198 0.18527 0.20175 0.21110 0.21718 0.21882 0.21896 0.21908 0.21916 0.21934 0.21948 0.22034 0.22808 0.23540 0.24336 0.25133 0.25755 0.27340 0.28461 0.28971 0.28985 0.28995 0.29012 0.29025 0.29116 0.29220 0.29259 0.31676 0.31852 0.32214 0.32323 0.32451 0.32480 0.32586 0.32643 0.32718 0.32758 0.32839 0.32845 0.32856 0.32860 0.32864 0.32871 0.32876 0.32881 0.32887 0.32893 0.32896 0.32916 0.32955 0.33021 0.33294 0.33359 0.40949 0.44336 0.47605 0.49106 0.50093 0.50726 0.81854 0.99131 RFO step: Lambda=-1.24186552D-08. 1 2 3 0.00151610 0.00000161 0.00000000 0.00000061 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 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 D118 D119 3.13373 3.08579 3.67507 3.69395 2.74248 1.90326 2.65808 1.88206 2.36254 2.92174 2.91973 2.09649 2.09663 2.92950 2.09656 2.09664 2.92040 2.09779 2.09779 2.88818 2.09145 2.09167 2.91983 2.09767 2.09785 2.08440 2.08421 2.92004 2.09753 2.09751 2.91823 2.09832 2.09819 2.91077 2.09169 2.09195 2.90232 2.08557 2.08251 2.86468 2.09344 2.09401 2.08918 2.10422 2.10512 1.84494 1.84214 1.88205 1.90968 1.86703 1.86264 1.90298 1.97359 1.90667 1.90675 1.90967 1.90738 1.85609 1.95264 1.90799 1.90746 1.91418 1.91735 1.86197 1.97258 1.91068 1.90789 1.90703 1.90645 1.85554 1.94009 1.91386 1.91451 1.90861 1.91024 1.87537 1.97653 1.90731 1.90632 1.90859 1.90672 1.85439 1.89481 1.81482 1.81863 1.98577 1.97983 1.95307 1.97538 1.90944 1.90704 1.90706 1.90669 1.85431 1.96966 1.90500 1.90582 1.91207 1.91286 1.85489 1.95738 1.91781 1.91819 1.90871 1.90918 1.84944 1.91066 1.83256 1.78017 2.00862 1.96548 1.94660 1.97668 1.94044 1.93797 1.88160 1.88017 1.84053 1.95954 1.85368 1.95711 1.88393 1.92884 1.87571 2.12339 1.93632 2.22348 1.08177 -3.08153 -1.03326 -1.19161 0.92827 2.97655 3.03906 -1.12425 0.92403 0.48811 2.65363 -1.59716 2.77779 -1.33988 0.69251 -1.47110 0.69443 2.72681 1.06063 3.11588 -1.12330 0.00137 -3.13917 -3.10841 -0.98463 1.04735 1.04364 -3.11577 -1.08380 -0.98014 1.14364 -3.10757 -3.13112 -1.00115 1.02485 -1.00166 1.12831 -3.12887 1.02416 -3.12906 -1.10306 -3.11964 1.05102 -1.00463 1.04333 -1.06920 -3.12485 -0.99790 -3.11042 1.11712 -3.11417 1.03679 -0.98507 1.03700 -1.09522 -3.11708 -0.98615 -3.11838 1.14295 -3.10735 1.16445 -1.09469 -0.99174 -3.00313 1.02092 1.05833 -0.95306 3.07098 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2.09169 2.09195 2.90235 2.08556 2.08252 2.86466 2.09346 2.09400 2.08917 2.10422 2.10518 1.84495 1.84211 1.88193 1.90948 1.86738 1.86265 1.90294 1.97360 1.90668 1.90673 1.90968 1.90738 1.85609 1.95262 1.90798 1.90747 1.91420 1.91735 1.86198 1.97256 1.91070 1.90790 1.90703 1.90645 1.85554 1.94008 1.91384 1.91453 1.90862 1.91022 1.87539 1.97653 1.90732 1.90630 1.90859 1.90673 1.85439 1.89470 1.81501 1.81867 1.98564 1.97985 1.95310 1.97537 1.90945 1.90704 1.90706 1.90669 1.85431 1.96965 1.90500 1.90583 1.91208 1.91284 1.85489 1.95738 1.91778 1.91819 1.90873 1.90919 1.84943 1.91078 1.83267 1.78016 2.00858 1.96541 1.94653 1.97669 1.94042 1.93803 1.88156 1.88020 1.84049 1.95955 1.85368 1.95709 1.88394 1.92885 1.87572 2.12336 1.93633 2.22349 1.08409 -3.07933 -1.03093 -1.18929 0.93048 2.97888 3.04149 -1.12193 0.92648 0.48923 2.65483 -1.59601 2.77882 -1.33876 0.69358 -1.47011 0.69549 2.72783 1.05974 3.11499 -1.12419 0.00132 -3.13928 -3.10851 -0.98473 1.04725 1.04351 -3.11589 -1.08391 -0.98026 1.14353 -3.10768 -3.13126 -1.00129 1.02473 -1.00178 1.12819 -3.12898 1.02404 -3.12918 -1.10316 -3.11998 1.05068 -1.00498 1.04300 -1.06953 -3.12519 -0.99824 -3.11077 1.11675 -3.11423 1.03673 -0.98513 1.03694 -1.09529 -3.11715 -0.98621 -3.11844 1.14289 -3.10786 1.16386 -1.09521 -0.99227 -3.00373 1.02038 1.05781 -0.95365 3.07046 -3.13763 -1.00661 1.01675 -1.00611 1.12491 -3.13492 1.01669 -3.13547 -1.11211 -3.12563 -0.99528 1.02563 1.02520 -3.12763 -1.10673 -0.99663 1.13372 -3.12856 -3.13972 1.01660 -1.01200 1.01709 -1.10977 -3.13837 -1.01174 -3.13860 1.11598 -3.13200 1.02951 -1.01386 -0.99998 -3.12165 1.11816 1.01833 -1.10334 3.13647 -1.18358 3.06241 1.01577 3.04092 1.00372 -1.04292 0.78364 -1.25356 2.98298 -3.12424 0.01842 -0.96986 2.17280 1.00860 -2.13193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000005 0.007597 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024412e-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 1 1 1 1 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 3 12 16 18 44 19 45 19 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 14 32 33 15 34 35 17 36 37 18 38 39 19 40 41 42 43 1.6583 1.6329 1.9448 1.9548 1.4513 1.0072 1.4066 0.9959 1.2502 1.5461 1.5451 1.1094 1.1095 1.5502 1.1095 1.1095 1.5454 1.1101 1.1101 1.5284 1.1067 1.1069 1.5451 1.11 1.1101 1.103 1.1029 1.5452 1.11 1.11 1.5443 1.1104 1.1103 1.5403 1.1069 1.107 1.5358 1.1036 1.102 1.5159 1.1078 1.1081 1.1055 1.1135 -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 2 2 2 3 3 12 18 19 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 13 13 13 15 15 34 14 14 14 17 17 36 1 1 1 18 18 38 15 15 15 19 19 40 4 4 4 16 16 42 5 5 6 1 1 1 1 1 1 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 3 12 16 12 16 16 44 45 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 16 42 43 42 43 43 6 17 17 120.6147 105.7075 105.5468 107.8333 109.4167 106.973 106.7213 109.0325 113.0782 109.2441 109.2486 109.4161 109.285 106.3461 111.8782 109.3197 109.2894 109.6743 109.8563 106.6831 113.0204 109.4738 109.3142 109.2651 109.2316 106.3144 111.1588 109.6559 109.6935 109.3554 109.4487 107.451 113.2468 109.281 109.2239 109.3543 109.247 106.2487 108.5648 103.9818 104.1998 113.7761 113.4361 111.9029 113.181 109.403 109.2656 109.2665 109.2452 106.2441 112.8532 109.1483 109.1952 109.5536 109.5986 106.2773 112.1496 109.8822 109.9042 109.3611 109.3877 105.9648 109.473 104.9982 101.9961 115.0854 112.6135 111.5318 113.2553 111.179 111.0378 107.8077 107.726 105.4547 112.2737 106.2082 112.1343 107.9414 110.5143 107.4704 121.6613 110.9427 127.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 12 12 12 44 44 44 45 45 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 15 15 40 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 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 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 19 19 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 10 30 31 10 30 31 10 30 31 18 38 39 18 38 39 18 38 39 16 42 43 6 17 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 19 40 41 19 40 41 19 40 41 4 42 43 4 42 43 4 42 43 5 6 5 6 5 61.9811 -176.5589 -59.2013 -68.2741 53.186 170.5436 174.1251 -64.4148 52.9428 27.9667 152.0421 -91.5108 159.1554 -76.7692 39.6779 -84.2876 39.7878 156.2349 60.7696 178.5265 -64.3602 0.0786 -179.8613 -178.0986 -56.4149 60.0085 59.796 -178.5202 -62.0969 -56.158 65.5257 -178.0509 -179.3999 -57.3618 58.7198 -57.3909 64.6472 -179.2712 58.6798 -179.2821 -63.2004 -178.7422 60.2189 -57.5609 59.7783 -61.2606 -179.0404 -57.1752 -178.2142 64.006 -178.4289 59.4035 -56.4406 59.416 -62.7516 -178.5957 -56.5023 -178.6698 65.4861 -178.0378 66.7181 -62.721 -56.8225 -172.0666 58.4943 60.6376 -54.6066 175.9544 -179.7664 -57.6681 58.262 -57.6397 64.4586 -179.6113 58.2582 -179.6435 -63.7134 -179.0791 -57.019 58.7696 58.7463 -179.1936 -63.405 -57.0962 64.964 -179.2474 -179.8849 58.2557 -57.9762 58.2832 -63.5762 -179.8081 -57.9606 -179.82 63.9481 -179.428 59.0057 -58.0727 -57.2715 -178.8377 64.0838 58.3688 -63.1974 179.7241 -67.8107 175.4664 58.2034 174.2457 57.5229 -59.7402 44.9013 -71.8216 170.9154 -178.9685 1.0958 -55.5289 124.5355 57.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2010999999998 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463941 0.000000 1.447295 2.509519 0.000000 3.142728 2.640878 4.215811 0.000000 15.152589 15.115851 15.422750 17.283310 0.000000 14.387271 14.526705 14.676636 16.590594 2.235759 0.000000 5.224729 5.367517 5.592870 7.630497 9.931992 9.218748 0.000000 4.094621 4.474372 4.624534 6.507635 11.224627 10.328305 1.534821 0.000000 6.575494 6.779195 6.979825 8.885568 8.697939 7.816088 1.534492 2.535390 0.000000 2.696790 3.049096 3.224288 5.297957 12.462199 11.701824 2.531275 1.535283 3.897635 0.000000 7.757946 7.821005 8.063574 10.062463 7.399246 6.770852 2.534599 3.899857 1.534760 5.065867 0.000000 1.762262 2.619195 2.615538 4.307688 13.754922 12.852841 3.897546 2.536940 5.072293 1.532663 6.395615 0.000000 9.085864 9.205391 9.428143 11.331584 6.178720 5.326599 3.899206 5.070299 2.534909 6.393255 1.534495 7.607185 0.000000 10.292288 10.314356 10.564861 12.535843 4.868073 4.421371 5.069641 6.396607 3.899813 7.600907 2.535043 8.914799 1.534775 0.000000 11.602385 11.674081 11.908198 13.805636 3.687270 2.918632 6.391368 7.600194 5.064805 8.906583 3.895628 10.137081 2.529899 1.532968 0.000000 1.761188 2.602189 2.608921 2.438119 16.511226 15.610567 6.634559 5.307031 7.839217 4.147321 9.150095 2.779550 10.372520 11.674379 12.901501 0.000000 12.821792 12.819238 13.074844 15.024046 2.349597 2.467411 7.599445 8.908935 6.390071 10.130715 5.064849 11.435122 3.892862 2.529815 1.532486 14.196633 0.000000 2.724372 2.829957 3.901678 1.418224 16.828424 15.970859 7.131468 5.830153 8.274996 4.779077 9.579542 3.516303 10.761537 12.064060 13.261736 1.531908 14.559680 0.000000 14.092353 14.138718 14.366809 16.277533 1.381375 1.207193 8.873041 10.099858 7.564591 11.395683 6.355106 12.636645 5.029912 3.858654 2.500639 15.402081 1.497501 15.750429 0.000000 5.324851 5.551510 5.405425 7.985729 10.026199 9.387714 1.107713 2.177606 2.176372 2.763160 2.764331 4.189926 4.192589 5.187128 6.573970 6.857946 7.678699 7.538776 8.996233 0.000000 5.307620 5.142870 5.798209 7.418901 9.973178 9.466763 1.107759 2.177631 2.176454 2.760880 2.765816 4.189881 4.193035 5.189132 6.575309 6.774500 7.680036 7.100535 9.013032 1.765930 0.000000 4.398153 4.652491 5.203935 6.360088 11.298672 10.348098 2.175521 1.107055 2.764714 2.179016 4.193006 2.774493 5.188141 6.579269 7.678793 5.365922 9.039860 5.626847 10.166601 3.093828 2.540832 0.000000 4.415665 5.097529 4.758412 7.010749 11.348021 10.278922 2.175750 1.107140 2.767219 2.178960 4.193816 2.772078 5.190490 6.579885 7.680383 5.468371 9.041093 6.168790 10.154440 2.539118 3.094052 1.767343 0.000000 6.781406 7.206962 7.071331 9.260865 8.855585 7.749041 2.176825 2.766982 1.107265 4.194464 2.175986 5.194647 2.765917 4.193046 5.182989 7.950069 6.572253 8.517146 7.636064 2.541011 3.094191 3.087798 2.536475 0.000000 6.768960 6.897773 7.376887 8.777813 8.793794 7.843445 2.176784 2.768302 1.107222 4.193835 2.176051 5.196032 2.765126 4.193667 5.183170 7.879655 6.572051 8.133201 7.654331 3.094071 2.539936 2.535237 3.093685 1.766573 0.000000 2.865209 2.642623 3.581504 4.993590 12.488221 11.891619 2.760283 2.177553 4.187351 1.112604 5.180262 2.179416 6.570644 7.675159 9.033061 4.375966 10.184944 4.737985 11.498399 3.087129 2.523765 2.539706 3.097750 4.732826 4.386572 0.000000 2.895678 3.370697 2.895460 5.807031 12.528677 11.827145 2.755993 2.175401 4.185209 1.111401 5.176384 2.179236 6.568386 7.671175 9.030189 4.505805 10.181551 5.377368 11.483302 2.522113 3.078289 3.095804 2.539514 4.387852 4.730080 1.776918 0.000000 7.824291 7.947521 7.933206 10.333257 7.527907 7.000911 2.765773 4.193289 2.176364 5.184438 1.107365 6.576203 2.176802 2.766052 4.190919 9.311569 5.185913 9.884950 6.528357 2.532501 3.089581 4.733699 4.391322 2.538921 3.093294 5.360985 5.054606 0.000000 7.812687 7.667328 8.205728 9.902015 7.455903 7.106369 2.764983 4.193770 2.176482 5.183150 1.107348 6.576749 2.176828 2.767636 4.192141 9.250934 5.186375 9.555658 6.550634 3.085892 2.533245 4.393262 4.734855 3.093341 2.539976 5.056999 5.353334 1.766028 0.000000 2.405395 3.574673 2.825708 5.038707 13.853424 12.812489 4.184703 2.763696 5.189240 2.165122 6.574210 1.108730 7.685556 9.043424 10.195371 3.076195 11.535193 4.059602 12.678402 4.376396 4.725635 3.101991 2.536114 5.072462 5.378411 3.091154 2.522522 6.695762 6.929978 0.000000 2.409740 2.954355 3.555360 4.125497 13.787660 12.834361 4.167806 2.734494 5.158665 2.165793 6.552194 1.107527 7.654990 9.019486 10.165350 2.914405 11.509625 3.202152 12.659445 4.710184 4.377995 2.507958 3.050027 5.332486 5.043110 2.550309 3.090117 6.908220 6.687088 1.755993 0.000000 9.235086 9.523999 9.495586 11.626894 6.400428 5.228815 4.193365 5.188888 2.765361 6.577655 2.176579 7.688135 1.107587 2.176882 2.760524 10.455271 4.187218 10.947303 5.138332 4.393280 4.734544 5.365626 5.070045 2.533571 3.087044 6.930341 6.699048 2.541215 3.094247 7.605975 7.771617 0.000000 9.226316 9.292303 9.725326 11.246497 6.313978 5.368294 4.193590 5.190561 2.766622 6.577634 2.176429 7.689910 1.107448 2.177175 2.761064 10.402641 4.186081 10.652279 5.165242 4.734305 4.392158 5.069399 5.371848 3.090471 2.534162 6.698720 6.927968 3.094080 2.540071 7.814422 7.577240 1.766103 0.000000 10.333702 10.198388 10.673717 12.407696 4.952711 4.919159 5.188437 6.579971 4.193869 7.679564 2.765524 9.045782 2.176148 1.107521 2.177636 11.753823 2.763476 12.045443 4.171847 5.364953 5.068727 6.708898 6.937337 4.734370 4.393630 7.592477 7.791505 3.088146 2.535482 9.305428 9.118240 3.093906 2.540441 0.000000 10.340572 10.409152 10.463784 12.752721 5.063638 4.767182 5.187359 6.577648 4.192099 7.678631 2.764922 9.043250 2.175632 1.107549 2.177582 11.799420 2.766397 12.306222 4.139433 5.065578 5.367501 6.934542 6.705187 4.389970 4.733348 7.796823 7.587678 2.533077 3.090244 9.129931 9.279432 2.539303 3.093708 1.766994 0.000000 11.715025 11.745783 12.147102 13.738538 3.910529 2.991035 6.577837 7.682851 5.186741 9.042261 4.193615 10.201128 2.764200 2.180647 1.108763 12.927536 2.174941 13.175254 2.762488 6.934825 6.707724 7.600801 7.805109 5.363981 5.065572 9.129773 9.297525 4.736019 4.396494 10.294023 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1.250201 9.029651 10.285382 7.706813 11.588049 6.466715 12.824412 5.126133 3.920930 2.552339 15.947085 1.515925 16.237971 0.000000 5.480908 5.821657 5.497235 8.327299 10.189489 9.556645 1.109415 2.179905 2.181198 2.801402 2.802703 4.207101 4.254548 5.276070 6.687551 7.199884 7.799929 7.852601 9.167824 0.000000 5.436415 5.310196 5.886188 7.756556 10.176689 9.516044 1.109487 2.180016 2.179554 2.772399 2.810795 4.201380 4.242790 5.273552 6.668549 7.129709 7.789209 7.446135 9.144019 1.776119 0.000000 4.568969 4.823160 5.432878 6.646818 11.539521 10.411044 2.180912 1.109454 2.795444 2.189105 4.243939 2.784175 5.261743 6.674102 7.793376 5.751762 9.165512 5.952873 10.326766 3.094969 2.545231 0.000000 4.584825 5.344557 4.965601 7.276581 11.575760 10.481846 2.180550 1.109495 2.823224 2.191483 4.255850 2.766257 5.299317 6.698108 7.838082 5.810385 9.198602 6.431249 10.376180 2.521449 3.094746 1.780059 0.000000 6.994988 7.467558 7.289755 9.585458 9.027279 7.906495 2.182455 2.805209 1.110103 4.255916 2.180063 5.240546 2.820949 4.257273 5.287579 8.351902 6.678233 8.848969 7.807445 2.543366 3.096688 3.105682 2.593877 0.000000 6.964192 7.077536 7.588861 9.099672 9.003891 7.853572 2.180388 2.813359 1.110100 4.240124 2.179628 5.243765 2.797593 4.244054 5.256919 8.299116 6.656377 8.498868 7.772430 3.096363 2.529254 2.572405 3.165606 1.776793 0.000000 2.950264 2.797303 3.691143 5.278860 12.729866 11.986853 2.811151 2.186851 4.240291 1.106746 5.269415 2.163792 6.666069 7.802404 9.169072 4.673287 10.335983 5.015566 11.673411 3.160846 2.560613 2.530282 3.104271 4.787221 4.414095 0.000000 2.988603 3.627259 2.962785 6.070768 12.741845 12.034460 2.790582 2.187424 4.246489 1.106865 5.258167 2.165081 6.680082 7.802081 9.189959 4.769759 10.344479 5.600158 11.699044 2.569219 3.082088 3.103148 2.551884 4.465535 4.779014 1.784595 0.000000 8.035211 8.238463 8.070364 10.731350 7.628335 7.133550 2.816779 4.252159 2.180224 5.274022 1.110041 6.645317 2.180907 2.806900 4.251439 9.719133 5.258587 10.267404 6.649532 2.585464 3.155400 4.781883 4.436075 2.526028 3.095123 5.479885 5.154424 0.000000 7.982266 7.857445 8.312300 10.276012 7.625316 7.107941 2.792638 4.242058 2.179554 5.236879 1.110137 6.628277 2.179589 2.810097 4.243269 9.652250 5.255324 9.947460 6.636886 3.102888 2.567962 4.444969 4.783379 3.094983 2.543328 5.128374 5.399871 1.776008 0.000000 2.456691 3.765891 2.986546 5.166907 14.209304 13.146855 4.309495 2.893018 5.374827 2.216271 6.760158 1.103019 7.924017 9.286267 10.483182 3.263687 11.817667 4.165782 13.028726 4.466081 4.824666 3.255764 2.674788 5.267939 5.584812 3.109992 2.524074 6.861809 7.091566 0.000000 2.459846 3.006992 3.769877 4.230617 14.160128 13.056562 4.295665 2.855991 5.329908 2.212052 6.735534 1.102918 7.871182 9.250430 10.423320 3.160837 11.772616 3.355405 12.964052 4.820634 4.482937 2.650269 3.174564 5.504715 5.222096 2.541005 3.110506 7.087298 6.854388 1.827759 0.000000 9.496207 9.809404 9.745488 12.003549 6.508008 5.348041 4.258417 5.282284 2.809233 6.691815 2.181482 7.788807 1.109966 2.179811 2.807471 10.914473 4.236927 11.339849 5.257991 4.466059 4.786254 5.432774 5.187202 2.593389 3.112350 7.035681 6.835820 2.540408 3.096207 7.860777 7.994644 0.000000 9.452422 9.491781 9.946631 11.600003 6.501296 5.314820 4.242846 5.276800 2.811716 6.663586 2.179693 7.776732 1.109953 2.179527 2.794140 10.857321 4.229281 11.053859 5.240330 4.782865 4.419862 5.143041 5.490936 3.155136 2.570664 6.765540 7.022500 3.095836 2.531733 8.065207 7.792440 1.775748 0.000000 10.544992 10.415560 10.816131 12.812087 5.092694 4.864996 5.258696 6.672550 4.244670 7.775960 2.798964 9.138873 2.178588 1.110382 2.182998 12.198414 2.791729 12.475301 4.205476 5.428836 5.139019 6.799975 7.038308 4.785487 4.440973 7.699065 7.886818 3.115601 2.571236 9.522620 9.332164 3.094330 2.538708 0.000000 10.599273 10.721877 10.648117 13.192370 5.087100 4.881194 5.285306 6.688271 4.252109 7.814503 2.813413 9.161544 2.179144 1.110312 2.183527 12.262313 2.789850 12.741514 4.210355 5.168811 5.473292 7.030548 6.813365 4.440982 4.780356 7.953098 7.737329 2.583549 3.144670 9.361338 9.512353 2.529073 3.094497 1.776753 0.000000 11.982471 11.978509 12.397837 14.130687 4.087218 2.828612 6.676623 7.815822 5.279190 9.174878 4.249390 10.334081 2.811744 2.184613 1.106874 13.425616 2.174436 13.618989 2.781475 7.037238 6.783162 7.717907 7.973926 5.480228 5.145560 9.242252 9.443179 4.787965 4.434879 10.594148 10.367226 3.142723 2.574922 2.542383 3.100563 0.000000 12.028469 12.243237 12.251142 14.472837 4.083027 2.855569 6.696062 7.827041 5.282967 9.205808 4.257850 10.351930 2.809959 2.184999 1.107014 13.481326 2.174883 13.859790 2.790411 6.838816 7.037615 7.918186 7.774554 5.180813 5.436914 9.452610 9.318173 4.461653 4.788246 10.447798 10.526451 2.587443 3.118575 3.100535 2.545912 1.767680 0.000000 2.481060 3.729059 3.240826 3.463501 16.976835 15.879709 6.969423 5.542969 8.099198 4.539242 9.490102 3.071507 10.669588 12.039087 13.237431 1.103636 14.579926 2.239217 15.787914 7.158247 7.259441 5.632866 5.479401 8.062780 8.162522 4.975146 4.830039 9.632762 9.698305 2.845910 3.118912 10.650224 10.712746 12.196863 12.153521 13.275521 13.233504 0.000000 2.435358 3.273071 2.900514 2.683545 17.877310 16.960442 7.753077 6.500821 9.068432 5.191254 10.329899 3.982800 11.642633 12.909447 14.212712 1.102017 15.468820 2.207908 16.759478 7.832894 7.853215 6.691740 6.635167 9.177909 9.201316 5.355057 5.304456 10.398091 10.394559 4.056508 4.172268 11.739071 11.737616 12.952558 12.968074 14.292310 14.304479 1.823515 0.000000 13.178981 13.246801 13.238304 15.696419 2.612943 3.181143 7.836383 9.215157 6.699924 10.384597 5.293492 11.717138 4.262402 2.820550 2.198350 14.828884 1.107801 15.258636 2.133639 7.762375 7.959115 9.460166 9.315780 6.828569 7.040786 10.483911 10.330317 5.177448 5.473827 11.910285 12.012302 4.455258 4.791692 3.145177 2.594038 3.104684 2.551796 14.708128 15.552001 0.000000 13.126491 12.991989 13.362607 15.372144 2.629524 3.168664 7.809633 9.196465 6.688374 10.346935 5.276759 11.691881 4.256454 2.811201 2.196790 14.768608 1.108100 15.031392 2.132790 7.926345 7.724509 9.285324 9.474071 7.050609 6.811528 10.284202 10.431962 5.449548 5.156898 12.029556 11.864513 4.793303 4.452645 2.585697 3.128645 2.555263 3.104153 14.736735 15.530555 1.763331 0.000000 3.841652 4.098676 5.047441 2.055255 18.312943 17.175013 8.421148 7.028033 9.521076 6.033558 10.901949 4.664671 12.049140 13.417958 14.586410 2.151077 15.932853 1.105546 17.115000 8.824185 8.455563 6.796925 7.231116 9.672722 9.347662 6.069878 6.580543 11.223058 10.926460 4.893744 4.194811 12.173930 11.904542 13.433012 13.683474 14.469776 14.698929 2.544030 2.600802 16.189920 15.973728 0.000000 3.017148 3.063918 4.555480 2.136300 16.605615 15.479158 6.834788 5.478208 7.890709 4.594988 9.255332 3.350271 10.380928 11.739981 12.896852 2.190281 14.236353 1.113503 15.411862 7.351009 6.814555 5.140192 5.816180 8.126490 7.654654 4.546897 5.326062 9.650653 9.240003 3.845834 2.655039 10.564336 10.194095 11.723700 12.057879 12.749473 13.053422 2.601383 3.120786 14.532039 14.251466 1.789208 0.000000 2.785527 1.868226 4.049686 1.007164 17.088857 16.258536 7.259234 6.212543 8.575676 4.923866 9.713064 4.127020 11.031252 12.212842 13.524084 2.647371 14.716507 1.990382 16.014552 7.591536 6.974203 6.124434 6.787704 9.007858 8.497861 4.499249 5.380180 9.978898 9.494914 4.866531 3.895627 11.377966 10.956964 12.033119 12.432506 13.463699 13.818496 3.688069 2.888637 14.932517 14.595014 2.881962 2.408605 0.000000 16.343995 16.337602 16.552398 18.646531 0.995942 2.390751 10.958495 12.241245 9.663807 13.521445 8.385291 14.779110 7.084890 5.813455 4.515156 17.900706 3.274795 18.188054 1.970808 11.056584 11.036128 12.289145 12.334899 9.764152 9.733282 13.581302 13.603455 8.505339 8.496743 14.986326 14.925423 7.205395 7.193024 5.982067 5.981056 4.686069 4.686896 17.751311 18.701995 3.531141 3.541569 19.072150 17.361772 17.920071 0.000000 1.3647563 0.0464263 0.0460997 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= 221 222 222 222 223 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 9988 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.19D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 217 222 222 223 223 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1282.96388853272 -1282.98057513571 -0.016686602995 -1283.56508299446 -0.584507858748 -1283.37699854126 0.188084453198 -1283.70111625486 -0.324117713602 -1283.73069018609 -0.029573931221 -1283.73687151141 -0.006181325321 -1283.73756522670 -0.000693715296 -1283.73757661948 -0.000011392777 -1283.73753465566 0.000041963816 -1283.73753467621 -0.000000020552 -1283.73753492954 -0.000000253321 -1283.73753514983 -0.000000220295 -1283.73753520500 -0.000000055165 -1283.73753520721 -0.000000002215 -1283.73753520722 -0.000000000008 -1283.73753520727 -0.000000000054 -1283.73753520729 -0.000000000022 -1283.73753521 18 1.280260121173e+03 -6.027108455262e+03 1.956754422304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10282297e+00 1.40942859e+00 -8.68847671e-02 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 16 8 8 8 8 8 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 -0.002269448 0.122835341 -0.018645197 -0.002712152 -0.110326964 -0.137005486 0.007495935 -0.073662269 0.178890238 0.011620225 -0.029576051 -0.015886089 -0.016042892 -0.025269381 -0.010248785 0.001706782 0.068369156 0.017878130 0.000797525 0.004152745 -0.000083319 0.003296397 -0.002019163 0.000701423 0.000588779 -0.005727093 0.000346310 -0.000957878 -0.008275251 -0.001261056 0.000024977 0.005918790 -0.000258042 -0.058332741 0.039081445 -0.005629427 0.000070407 -0.005804282 0.000308403 -0.001093444 0.005171634 -0.000699256 -0.000546866 0.000402020 0.002786086 0.063587201 0.046017256 -0.002370774 0.010015886 -0.002963137 -0.000384196 0.002020791 0.007770214 -0.006678264 -0.004277699 -0.050713808 -0.012612101 -0.000027445 0.000630427 0.001562912 0.000233109 0.000379306 -0.001593017 -0.000213405 0.000012419 -0.002259745 -0.000715472 0.000248441 0.002127990 -0.000212598 0.000068376 0.001938282 0.000072936 -0.000159965 -0.001956562 0.000249400 0.003044983 0.001935649 0.000706897 0.002197223 -0.001165985 -0.000153777 0.000290823 0.001853960 0.000140876 0.000004696 -0.001909723 0.008267784 -0.006246671 0.002625393 0.006839864 -0.005939083 -0.002391822 -0.000257604 -0.000184489 0.001718439 0.000049252 -0.000355895 -0.001787262 0.000404530 -0.000193217 -0.001873151 -0.000156796 0.000204524 0.001922537 0.000209806 -0.001437214 -0.000191440 0.000206947 -0.002103719 -0.000832237 -0.011111607 -0.001231248 0.001346370 -0.010306946 -0.006845211 -0.003632670 -0.000842252 0.003295889 -0.001176659 -0.002723118 0.004239606 0.002733722 -0.007516446 0.003495293 0.004679171 -0.004207791 0.007234993 0.000716851 0.004249354 0.010222520 0.004716166 0.001822716 0.003745993 0.001744231 0.178890238 0.028075712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1283.82481986485 -1283.82490431503 -0.000084450174 -1283.82490378457 0.000000530455 -1283.82510194065 -0.000198156074 -1283.82510048535 0.000001455294 -1283.82510216853 -0.000001683172 -1283.82510210196 0.000000066569 -1283.82510225314 -0.000000151184 -1283.82510225478 -0.000000001640 -1283.82510225485 -0.000000000069 -1283.82510225491 -0.000000000058 -1283.82510225489 0.000000000018 -1283.82510225 12 1.278412993911e+03 -5.924863425275e+03 1.907170870402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.288319 -18.811850 -18.770271 -18.765321 -18.764869 -18.750562 -10.040830 -9.972466 -9.966562 -9.965479 -9.922242 -9.920321 -9.913504 -9.901797 -9.900188 -9.897643 -9.897295 -9.894974 -9.894491 -7.881101 -5.901068 -5.898994 -5.897982 -1.017964 -0.965877 -0.938153 -0.925575 -0.874374 -0.762641 -0.743499 -0.737407 -0.723552 -0.698159 -0.666638 -0.635789 -0.611105 -0.584160 -0.562287 -0.549306 -0.531595 -0.521393 -0.518732 -0.473399 -0.464722 -0.459089 -0.445728 -0.443212 -0.433905 -0.429110 -0.421497 -0.413378 -0.410280 -0.397629 -0.396380 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15.958166 15.957932 18.404714 17.467270 17.472885 17.474541 2.510715 2.548991 2.858572 2.519883 2.848999 1.521018 1.425644 1.610167 1.414518 1.467242 1.609795 1.865383 1.679435 1.600021 1.991848 1.522370 1.442659 1.174678 1.421120 1.297389 1.280955 1.129944 1.638265 0.920273 1.421868 1.107580 1.857536 2.209595 1.190269 1.267688 1.767234 1.178883 1.377052 1.667738 1.403656 1.339186 1.282821 1.614487 1.720304 1.192380 1.631500 1.272333 1.124921 1.208276 1.094641 2.091871 1.183120 1.112630 1.105927 2.248078 1.627921 2.173335 2.295644 2.324997 2.432234 2.146309 2.277623 3.021847 2.265268 2.653237 2.514119 2.654385 1.558278 1.160167 1.001828 1.768642 1.128682 0.939228 1.165130 1.174289 1.084819 1.108420 1.163032 1.127786 1.174933 1.158364 1.909519 1.346722 1.290521 1.137438 1.436116 1.439658 1.511942 1.415319 1.573026 1.333658 1.376303 1.188677 1.242522 1.088375 1.420768 1.297975 1.580044 1.651825 1.481188 1.484689 1.292689 1.577496 1.617624 1.675605 1.409069 1.359548 1.279483 1.566830 1.486839 1.135308 1.384493 1.786892 1.221191 1.075732 1.242495 1.590177 1.874801 1.578666 1.962452 1.724100 1.641481 1.465287 1.836453 1.595411 1.873460 1.993539 1.757122 2.176210 2.215811 1.540685 2.152565 2.237396 2.314365 2.146025 2.444737 1.473489 2.935097 3.203132 2.892975 1.579480 2.058638 1.831040 1.327654 2.286903 2.569319 2.336648 2.594172 2.547161 2.403079 2.599003 2.341124 2.296827 2.531138 2.476214 2.753520 2.605660 2.672663 2.532205 2.612085 2.712353 2.698951 2.987462 2.868874 2.816946 2.785357 2.937932 3.005044 2.980003 2.891734 3.053281 2.997447 3.003692 2.924424 2.599030 2.908829 2.971241 3.046265 2.984513 2.950523 2.842509 2.777691 2.719921 2.701712 2.663583 2.568610 2.689809 2.661532 2.629235 2.704019 2.656438 2.625836 2.608336 2.604087 2.578834 2.688359 2.655726 2.854511 2.730840 3.107253 2.877578 4.368113 2.974416 2.923713 4.695189 3.146971 4.492922 4.881706 5.153735 13.870645 13.875313 13.806595 29.730249 57.404913 57.409452 57.413931 57.414622 57.413480 57.381868 57.409810 57.404442 57.394162 57.381824 57.376931 57.376474 57.371710 105.857772 105.854922 105.854755 105.851196 105.843191 495.320688 1.278412993911D+03 PT7303.300S Fri Jan 5 09:13:50 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 S O O O O O 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 1.188634 -0.648387 -0.588792 -0.439785 -0.422247 -0.204195 -0.390206 -0.368176 -0.395690 -0.352396 -0.394549 -0.680612 -0.391995 -0.376262 -0.387241 -0.651584 -0.495166 -0.308931 0.164407 0.204301 0.204710 0.196894 0.199079 0.200610 0.200062 0.246445 0.240596 0.201055 0.200933 0.276717 0.259374 0.201765 0.200625 0.197435 0.196513 0.213957 0.225303 0.258857 0.318773 0.250534 0.253228 0.233020 0.198532 0.391342 0.372514 0.00000 -18.75056 -10.04083 -9.97247 -9.96656 -9.96548 -9.92224 -9.92032 -9.91350 -9.90180 -9.90019 -9.89764 -9.89730 -9.89497 -9.89449 -7.88110 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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 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22735 0.97792 1.00567 1.13520 0.60570 1.79820 1.79711 1.79582 0.21009 0.20958 0.20819 0.70422 0.69563 0.69547 0.54967 0.45255 0.25656 1.13283 0.85901 0.96978 1.02464 1.24222 1.12724 0.90004 0.53640 0.46674 0.33527 1.13288 0.85891 0.97815 1.02701 1.24537 1.14484 0.86493 0.52244 0.46106 0.31839 1.13235 0.85950 0.94569 0.90529 1.17754 1.00282 1.26021 0.42016 0.23791 0.49154 1.13238 0.85936 0.95499 0.89063 0.99107 1.18680 1.26334 0.20711 0.41785 0.51381 1.13255 0.85916 0.97811 0.85290 1.30389 1.05501 1.01506 0.44808 0.21712 0.36932 1.17430 0.81422 0.72375 0.62312 0.85388 0.87878 0.92036 0.04769 0.13511 0.21239 1.17432 0.81421 0.72399 0.62703 0.84687 0.88124 0.92056 0.04788 0.13988 0.19976 1.17431 0.81421 0.72332 0.62138 0.85789 0.87887 0.91548 0.05087 0.14288 0.20690 1.17426 0.81423 0.72247 0.63155 0.82992 0.88871 0.95254 0.00855 0.11327 0.17938 1.17431 0.81421 0.72338 0.62079 0.85836 0.87849 0.91543 0.05005 0.14152 0.20759 1.17444 0.81399 0.72935 0.76864 0.78886 0.86208 0.95843 0.10002 0.14252 0.28581 1.17431 0.81421 0.72324 0.62127 0.85781 0.87869 0.91602 0.04922 0.14117 0.20914 1.17430 0.81422 0.72280 0.62296 0.85944 0.87964 0.91426 0.04662 0.14034 0.19460 1.17428 0.81426 0.72314 0.62007 0.84601 0.88409 0.93121 0.04863 0.11206 0.22228 1.17444 0.81403 0.73600 0.74158 0.80822 0.87892 0.92582 0.18562 0.19328 0.11588 1.17424 0.81419 0.72687 0.63598 0.85299 0.90313 0.93272 0.06932 0.15230 0.22633 1.17439 0.81434 0.74328 0.58652 0.94459 0.82043 0.82525 0.20439 0.09364 0.07960 1.17473 0.81392 0.81079 0.24932 0.86060 0.84145 0.70549 0.10492 0.07931 0.18830 0.51338 0.28359 0.51329 0.28364 0.51335 0.28673 0.51340 0.28645 0.51376 0.29001 0.51371 0.29047 0.50770 0.24763 0.50891 0.25275 0.51372 0.28969 0.51364 0.29061 0.50642 0.22373 0.50666 0.23174 0.51360 0.28938 0.51355 0.28979 0.51357 0.29421 0.51363 0.29359 0.51215 0.26931 0.51228 0.27037 0.50471 0.24835 0.50052 0.18398 0.50597 0.24130 0.50580 0.24163 0.51096 0.25184 0.51121 0.29266 0.46015 0.16451 0.47344 0.15089 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 S O O O O O 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 0.934020 -0.594184 -0.553975 -0.433001 -0.417336 -0.231191 -0.383609 -0.375742 -0.386098 -0.314877 -0.384137 -0.624128 -0.385080 -0.369167 -0.376016 -0.573798 -0.488073 -0.286432 0.171178 0.203026 0.203071 0.199924 0.200142 0.196228 0.195827 0.244671 0.238342 0.196590 0.195753 0.269855 0.261594 0.197023 0.196653 0.192223 0.192774 0.218542 0.217354 0.246937 0.315494 0.252729 0.252566 0.237197 0.196127 0.375340 0.375665 0.00000 -1.12159589e+00 1.62608267e+00 4.47419285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8508 4.1331 1.1372 5.1481 -156.5912 -132.3408 -133.9550 46.7759 8.1171 4.8081 -15.6289 8.6215 7.0073 46.7759 8.1171 4.8081 -536.0702 16.3649 1.5908 -7.9977 150.6082 118.0484 -135.5780 13.8951 1.7567 3.3626 -26662.5119 -618.4835 -678.3554 2111.2040 855.6581 118.7044 55.4400 -361.4038 70.2853 -4919.2848 -5005.6210 -203.2674 221.1110 -190.3264 90.5442 0 -1283.8251023 2.774E-9 1.114E-5 -11.6196759,6.4098978,5.2097781,34.7767698,6.0348493,3.5746744 C01 [X(C13H26O5S1)] -1.1215959 1.6260827 0.4474193 @ 0.000007593 0.000062291 -0.000061377 0.000000169 0.000008687 -0.000000979 0.000005575 -0.000020789 0.000047560 0.000006133 0.000001764 -0.000016154 -0.000009656 -0.000013741 -0.000002985 -0.000004796 0.000005638 0.000001606 -0.000002751 -0.000001856 -0.000001303 0.000003794 0.000001868 0.000002789 0.000003084 -0.000000154 0.000001267 -0.000007042 -0.000002897 -0.000001537 -0.000002527 -0.000001942 -0.000001236 0.000024188 -0.000011651 0.000003502 0.000000871 -0.000001059 0.000000596 0.000001742 -0.000004104 -0.000001297 -0.000006621 -0.000005637 -0.000000545 -0.000030790 -0.000036011 0.000001300 -0.000000337 0.000011140 -0.000006071 -0.000006724 0.000026392 0.000021382 0.000020603 -0.000008155 0.000002357 0.000000454 -0.000003281 -0.000002493 0.000000346 0.000001654 -0.000003320 -0.000000798 0.000002497 0.000003771 0.000000780 -0.000003251 0.000003156 -0.000000573 -0.000003350 0.000002167 -0.000000860 0.000002131 0.000002241 -0.000000133 0.000003062 -0.000002318 -0.000000574 -0.000002644 -0.000001445 -0.000000023 -0.000003445 -0.000002656 0.000001290 0.000000236 -0.000003084 -0.000003694 -0.000000271 0.000002018 -0.000002800 0.000002135 0.000001863 -0.000000615 -0.000003205 0.000001756 0.000000535 0.000001037 0.000001981 0.000000007 0.000000550 -0.000002987 -0.000000727 -0.000004871 -0.000002965 0.000001535 0.000001464 0.000001909 0.000001782 -0.000004008 0.000001708 0.000004040 0.000003501 0.000003196 -0.000001682 0.000000515 0.000002445 -0.000000514 -0.000008555 -0.000002768 -0.000000534 -0.000004858 -0.000002508 0.000000848 0.000003890 0.000005001 -0.000000159 0.000005644 0.000001504 -0.000000126 0.000004182 0.000004479 -0.000000314 -0.000000541 -0.000001524 268.2010999999998 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229577 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H26O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2010999999998 0 1 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29040.inp" -scrdir="/scratch/" chk=000229577-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 000229577 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 32 16 16 16 16 16 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000038 0.087566 0.025458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.4544347652 250 572 250 80 80 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 45 45 45 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 0 268.2010999999998 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.658300 0.000000 1.632933 2.859106 0.000000 3.290099 2.759521 4.542463 0.000000 15.502974 15.480672 15.682568 17.835473 0.000000 14.670326 14.749490 14.987947 16.914244 2.321121 0.000000 5.388517 5.594573 5.728966 7.964444 10.124670 9.327044 0.000000 4.259647 4.695665 4.815130 6.800824 11.450069 10.459743 1.546120 0.000000 6.772521 7.006187 7.165614 9.224437 8.881580 7.903313 1.545054 2.578849 0.000000 2.830304 3.281871 3.382528 5.580601 12.688911 11.847026 2.565147 1.550226 3.953103 0.000000 7.961933 8.063079 8.220250 10.438986 7.547567 6.836156 2.577395 3.960402 1.545408 5.142350 0.000000 1.944765 2.877196 2.897183 4.570031 13.981424 12.987719 3.918034 2.539588 5.118355 1.528361 6.460318 0.000000 9.322131 9.452813 9.637122 11.710601 6.318565 5.367184 3.960835 5.159593 2.580803 6.493219 1.545105 7.698981 0.000000 10.538819 10.580035 10.757392 12.949305 4.967946 4.444617 5.156951 6.504234 3.962804 7.721636 2.579666 9.025319 1.545216 0.000000 11.878673 11.947761 12.150002 14.220884 3.787653 2.914152 6.498536 7.733567 5.154857 9.049950 3.957826 10.272842 2.574085 1.544261 0.000000 1.954753 2.882474 2.934244 2.480851 17.098626 16.099804 7.003710 5.669129 8.245620 4.471638 9.567578 3.134112 10.824428 12.139060 13.396793 0.000000 13.096042 13.098266 13.291871 15.459141 2.408495 2.482545 7.716246 9.048728 6.486821 10.280646 5.139102 11.576981 3.943598 2.559477 1.540312 14.693058 0.000000 2.860334 3.006301 4.206446 1.451260 17.407135 16.350084 7.465470 6.132194 8.631531 5.051527 9.965537 3.772039 11.165371 12.495278 13.707601 1.535843 15.020105 0.000000 14.414691 14.440309 14.655241 16.724778 1.406595 1.250201 9.029651 10.285383 7.706813 11.588050 6.466715 12.824412 5.126134 3.920931 2.552340 15.947086 1.515925 16.237971 0.000000 5.480908 5.821657 5.497236 8.327300 10.189490 9.556645 1.109416 2.179905 2.181198 2.801402 2.802703 4.207101 4.254548 5.276070 6.687552 7.199884 7.799929 7.852600 9.167824 0.000000 5.436416 5.310197 5.886189 7.756557 10.176689 9.516043 1.109486 2.180016 2.179554 2.772399 2.810795 4.201381 4.242790 5.273551 6.668549 7.129709 7.789209 7.446135 9.144019 1.776120 0.000000 4.568969 4.823160 5.432879 6.646817 11.539521 10.411044 2.180913 1.109454 2.795445 2.189105 4.243939 2.784174 5.261744 6.674102 7.793377 5.751762 9.165512 5.952873 10.326766 3.094969 2.545232 0.000000 4.584826 5.344557 4.965602 7.276581 11.575760 10.481845 2.180550 1.109495 2.823224 2.191483 4.255849 2.766257 5.299317 6.698107 7.838082 5.810385 9.198602 6.431248 10.376180 2.521449 3.094746 1.780060 0.000000 6.994988 7.467558 7.289755 9.585458 9.027279 7.906495 2.182455 2.805209 1.110103 4.255915 2.180062 5.240545 2.820949 4.257273 5.287580 8.351902 6.678234 8.848969 7.807445 2.543365 3.096688 3.105683 2.593877 0.000000 6.964192 7.077536 7.588862 9.099672 9.003891 7.853572 2.180387 2.813360 1.110100 4.240124 2.179627 5.243765 2.797593 4.244053 5.256919 8.299117 6.656377 8.498868 7.772431 3.096364 2.529254 2.572405 3.165605 1.776793 0.000000 2.950264 2.797303 3.691144 5.278860 12.729866 11.986853 2.811152 2.186851 4.240292 1.106747 5.269415 2.163792 6.666069 7.802404 9.169072 4.673287 10.335984 5.015565 11.673412 3.160847 2.560613 2.530282 3.104272 4.787222 4.414096 0.000000 2.988603 3.627259 2.962786 6.070768 12.741845 12.034460 2.790582 2.187424 4.246489 1.106864 5.258167 2.165081 6.680082 7.802081 9.189959 4.769760 10.344479 5.600157 11.699045 2.569219 3.082088 3.103148 2.551884 4.465535 4.779014 1.784595 0.000000 8.035211 8.238463 8.070364 10.731350 7.628336 7.133550 2.816778 4.252160 2.180224 5.274022 1.110041 6.645317 2.180907 2.806900 4.251439 9.719134 5.258588 10.267403 6.649533 2.585464 3.155399 4.781883 4.436074 2.526028 3.095123 5.479885 5.154424 0.000000 7.982266 7.857445 8.312300 10.276011 7.625317 7.107941 2.792637 4.242058 2.179554 5.236879 1.110137 6.628276 2.179588 2.810097 4.243269 9.652250 5.255325 9.947459 6.636886 3.102889 2.567961 4.444968 4.783378 3.094982 2.543328 5.128374 5.399871 1.776008 0.000000 2.456692 3.765891 2.986547 5.166907 14.209304 13.146854 4.309495 2.893017 5.374827 2.216271 6.760157 1.103019 7.924017 9.286267 10.483182 3.263687 11.817667 4.165781 13.028726 4.466081 4.824666 3.255764 2.674788 5.267939 5.584812 3.109992 2.524074 6.861808 7.091565 0.000000 2.459847 3.006991 3.769877 4.230617 14.160128 13.056561 4.295665 2.855991 5.329908 2.212052 6.735533 1.102918 7.871182 9.250430 10.423320 3.160837 11.772617 3.355405 12.964053 4.820634 4.482937 2.650269 3.174565 5.504715 5.222096 2.541005 3.110506 7.087298 6.854387 1.827759 0.000000 9.496208 9.809404 9.745489 12.003549 6.508008 5.348040 4.258417 5.282284 2.809232 6.691815 2.181482 7.788807 1.109965 2.179811 2.807471 10.914474 4.236927 11.339849 5.257991 4.466059 4.786254 5.432774 5.187202 2.593389 3.112350 7.035682 6.835820 2.540408 3.096206 7.860777 7.994644 0.000000 9.452422 9.491781 9.946631 11.600003 6.501297 5.314820 4.242845 5.276800 2.811716 6.663586 2.179693 7.776731 1.109953 2.179527 2.794141 10.857321 4.229281 11.053858 5.240331 4.782865 4.419861 5.143041 5.490935 3.155136 2.570664 6.765539 7.022500 3.095836 2.531733 8.065207 7.792440 1.775748 0.000000 10.544991 10.415560 10.816131 12.812087 5.092695 4.864996 5.258695 6.672550 4.244670 7.775959 2.798964 9.138872 2.178587 1.110381 2.182998 12.198414 2.791729 12.475300 4.205477 5.428836 5.139018 6.799975 7.038307 4.785486 4.440973 7.699065 7.886817 3.115601 2.571236 9.522619 9.332163 3.094329 2.538708 0.000000 10.599273 10.721877 10.648117 13.192370 5.087100 4.881194 5.285305 6.688271 4.252109 7.814503 2.813413 9.161543 2.179144 1.110312 2.183527 12.262313 2.789850 12.741513 4.210356 5.168811 5.473292 7.030548 6.813365 4.440982 4.780355 7.953098 7.737329 2.583549 3.144670 9.361338 9.512353 2.529073 3.094497 1.776753 0.000000 11.982471 11.978509 12.397837 14.130687 4.087218 2.828612 6.676622 7.815822 5.279189 9.174877 4.249390 10.334080 2.811744 2.184612 1.106874 13.425616 2.174436 13.618988 2.781476 7.037238 6.783161 7.717907 7.973925 5.480228 5.145560 9.242252 9.443178 4.787965 4.434879 10.594147 10.367225 3.142722 2.574922 2.542382 3.100563 0.000000 12.028470 12.243238 12.251143 14.472838 4.083027 2.855569 6.696062 7.827042 5.282967 9.205808 4.257851 10.351930 2.809959 2.185000 1.107014 13.481327 2.174883 13.859789 2.790411 6.838817 7.037615 7.918187 7.774554 5.180813 5.436914 9.452611 9.318174 4.461654 4.788247 10.447799 10.526451 2.587444 3.118576 3.100536 2.545913 1.767680 0.000000 2.481060 3.729058 3.240826 3.463501 16.976835 15.879710 6.969424 5.542969 8.099198 4.539242 9.490102 3.071507 10.669588 12.039086 13.237431 1.103636 14.579927 2.239217 15.787915 7.158247 7.259441 5.632866 5.479401 8.062780 8.162522 4.975146 4.830039 9.632762 9.698305 2.845910 3.118912 10.650224 10.712746 12.196862 12.153521 13.275521 13.233505 0.000000 2.435358 3.273070 2.900514 2.683546 17.877311 16.960442 7.753078 6.500821 9.068433 5.191254 10.329899 3.982801 11.642634 12.909447 14.212713 1.102018 15.468821 2.207908 16.759478 7.832894 7.853216 6.691740 6.635168 9.177910 9.201317 5.355057 5.304456 10.398092 10.394559 4.056508 4.172268 11.739072 11.737616 12.952558 12.968074 14.292310 14.304480 1.823515 0.000000 13.178982 13.246802 13.238305 15.696419 2.612942 3.181143 7.836383 9.215158 6.699924 10.384597 5.293492 11.717138 4.262402 2.820550 2.198349 14.828884 1.107801 15.258636 2.133639 7.762376 7.959115 9.460166 9.315780 6.828569 7.040786 10.483911 10.330318 5.177448 5.473828 11.910285 12.012302 4.455258 4.791693 3.145177 2.594039 3.104684 2.551796 14.708128 15.552002 0.000000 13.126492 12.991989 13.362608 15.372145 2.629524 3.168664 7.809633 9.196466 6.688374 10.346935 5.276760 11.691881 4.256454 2.811202 2.196790 14.768609 1.108100 15.031392 2.132790 7.926346 7.724509 9.285324 9.474071 7.050609 6.811528 10.284202 10.431962 5.449548 5.156898 12.029556 11.864514 4.793303 4.452645 2.585697 3.128645 2.555263 3.104152 14.736735 15.530556 1.763331 0.000000 3.841652 4.098675 5.047441 2.055255 18.312943 17.175013 8.421149 7.028033 9.521076 6.033558 10.901949 4.664671 12.049140 13.417958 14.586410 2.151076 15.932854 1.105546 17.115001 8.824185 8.455563 6.796925 7.231116 9.672722 9.347662 6.069878 6.580543 11.223058 10.926459 4.893744 4.194811 12.173930 11.904542 13.433011 13.683473 14.469775 14.698930 2.544030 2.600802 16.189921 15.973728 0.000000 3.017148 3.063917 4.555481 2.136300 16.605615 15.479158 6.834789 5.478207 7.890709 4.594988 9.255332 3.350271 10.380928 11.739981 12.896853 2.190281 14.236354 1.113503 15.411862 7.351009 6.814555 5.140192 5.816181 8.126490 7.654654 4.546896 5.326062 9.650653 9.240002 3.845834 2.655039 10.564336 10.194095 11.723699 12.057879 12.749473 13.053422 2.601383 3.120786 14.532039 14.251467 1.789208 0.000000 2.785526 1.868226 4.049686 1.007165 17.088858 16.258536 7.259234 6.212543 8.575676 4.923866 9.713063 4.127020 11.031252 12.212842 13.524085 2.647371 14.716508 1.990382 16.014552 7.591536 6.974203 6.124434 6.787705 9.007858 8.497862 4.499249 5.380179 9.978897 9.494914 4.866531 3.895627 11.377966 10.956963 12.033119 12.432505 13.463699 13.818496 3.688069 2.888637 14.932517 14.595014 2.881962 2.408605 0.000000 16.343996 16.337602 16.552398 18.646531 0.995942 2.390751 10.958495 12.241245 9.663807 13.521445 8.385291 14.779109 7.084889 5.813455 4.515155 17.900706 3.274795 18.188053 1.970807 11.056584 11.036127 12.289145 12.334899 9.764152 9.733282 13.581303 13.603455 8.505339 8.496743 14.986326 14.925423 7.205395 7.193024 5.982067 5.981056 4.686069 4.686895 17.751311 18.701995 3.531141 3.541569 19.072150 17.361772 17.920071 0.000000 C13H26O5S 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 0 268.2010999999998 AuxInfo=1/0/N:11,9,13,7,14,8,15,10,17,18,12,16,19,4,5,6,2,3,1/E:(17,18)/CRV:13.3,16.1,17.1,18.1/rA:45SO1O1OOO1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s7;s8;s9;s1s10;s11;s13;s14;s1;s15;s4s16;s5s6s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3647562 0.0464263 0.0460997 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= 14535 NPrTT= 71352 LenC2= 9988 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.19D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 224 224 224 224 225 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1283.00422719323 -1282.58014884162 0.424078351608 -1283.39807354824 -0.817924706618 -1282.59878806562 0.799285482615 -1283.71653199030 -1.117743924675 -1283.69667190152 0.019860088778 -1283.75503930156 -0.058367400043 -1283.82386976865 -0.068830467090 -1283.82400400800 -0.000134239350 -1283.82520307397 -0.001199065965 -1283.82524820030 -0.000045126329 -1283.82525233220 -0.000004131901 -1283.82504429933 0.000208032866 -1283.82504237691 0.000001922426 -1283.82504471889 -0.000002341987 -1283.82504455283 0.000000166061 -1283.82504476548 -0.000000212645 -1283.82504476926 -0.000000003782 -1283.82504476937 -0.000000000111 -1283.82504476946 -0.000000000096 -1283.82504476945 0.000000000018 -1283.82504477 21 1.278413109371e+03 -5.924863562994e+03 1.907170974089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130796. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.40D+02 7.38D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.84D+02 3.88D+00. 135 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.89D-01 1.13D-01. 134 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.10D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.23D-08 1.19D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.84D-13 1.34D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.00D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.104 -7.459 160.018 -0.615 5.437 152.045 316.904 -10.978 332.513 -1.047 0.406 314.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2735.100S Fri Jan 5 09:25:26 2018 -88.28832 -18.81185 -18.77027 -18.76532 -18.76486 -18.75056 -10.04082 -9.97247 -9.96656 -9.96548 -9.92224 -9.92032 -9.91351 -9.90180 -9.90018 -9.89764 -9.89729 -9.89497 -9.89449 -7.88110 -5.90107 -5.89900 -5.89799 -1.01796 -0.96588 -0.93815 -0.92557 -0.87437 -0.76264 -0.74350 -0.73741 -0.72355 -0.69816 -0.66664 -0.63579 -0.61110 -0.58416 -0.56229 -0.54931 -0.53160 -0.52139 -0.51873 -0.47340 -0.46472 -0.45909 -0.44573 -0.44321 -0.43390 -0.42911 -0.42150 -0.41338 -0.41028 -0.39763 -0.39638 -0.38322 -0.38109 -0.37618 -0.37154 -0.36875 -0.35705 -0.34838 -0.33842 -0.33357 -0.32444 -0.31895 -0.31306 -0.30105 -0.29782 -0.29031 -0.28869 -0.28722 -0.28194 -0.27778 -0.27427 -0.24914 -0.24095 -0.23972 -0.23591 -0.23070 -0.22025 -0.08317 -0.05344 -0.03828 -0.02865 -0.00297 0.03620 0.04798 0.06670 0.07226 0.07464 0.07717 0.08340 0.08648 0.10113 0.10491 0.11965 0.12151 0.12280 0.13177 0.13563 0.13816 0.14286 0.14724 0.15086 0.15776 0.16040 0.16327 0.16732 0.16991 0.17232 0.17986 0.18404 0.18534 0.18875 0.19119 0.19333 0.20095 0.21228 0.21441 0.21871 0.22375 0.23036 0.23327 0.23911 0.25140 0.25429 0.26425 0.27203 0.27320 0.27775 0.28326 0.29044 0.29839 0.29908 0.30197 0.31098 0.31866 0.32216 0.32799 0.33972 0.34913 0.36358 0.36601 0.36859 0.37698 0.38397 0.38567 0.41712 0.41954 0.43086 0.43723 0.44756 0.45564 0.46321 0.46867 0.48607 0.49870 0.50343 0.51420 0.51976 0.53764 0.53998 0.54718 0.56528 0.58595 0.61150 0.63262 0.64466 0.64891 0.65187 0.67036 0.69675 0.72553 0.74957 0.75133 0.76885 0.78584 0.80155 0.80347 0.81948 0.83061 0.84478 0.85171 0.86539 0.87770 0.88393 0.90196 0.90916 0.92091 0.93313 0.94597 0.95364 0.96444 0.97172 0.98254 0.99213 1.00623 1.01387 1.01560 1.02582 1.04304 1.05472 1.07713 1.09182 1.10517 1.10844 1.11989 1.13058 1.14475 1.15347 1.16292 1.16691 1.16737 1.17820 1.19128 1.21198 1.24332 1.31697 1.32136 1.37463 1.39205 1.46262 1.49480 1.54338 1.56357 1.64108 1.67548 5.08209 5.13215 5.18871 7.33282 22.38744 22.44124 22.47413 22.52307 22.55529 22.57383 22.58327 22.61152 22.63757 22.65505 22.66851 22.67882 22.68396 41.40938 41.43313 41.44992 41.50021 41.51913 191.56910 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 S O O O O O 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 0.934024 -0.594206 -0.553960 -0.433004 -0.417340 -0.231225 -0.383594 -0.375791 -0.386177 -0.314953 -0.384110 -0.624100 -0.385117 -0.369129 -0.375974 -0.573752 -0.488070 -0.286527 0.171230 0.203035 0.203070 0.199951 0.200157 0.196247 0.195860 0.244684 0.238370 0.196594 0.195747 0.269848 0.261592 0.197027 0.196669 0.192208 0.192770 0.218540 0.217337 0.246940 0.315494 0.252715 0.252551 0.237224 0.196153 0.375347 0.375647 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 S O O O O O C C C C C C C C C C C C C 0.934024 -0.594206 -0.553960 -0.057658 -0.041693 -0.231225 0.022511 0.024316 0.005930 0.168101 0.008231 -0.092660 0.008579 0.015849 0.059903 -0.011318 0.017195 0.146851 0.171230 0.00000 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