Gaussian 09 GINC-KIMIK2029 CBGUSER 000103851 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-859.inp" -scrdir="/scratch/" chk=000103851.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103851 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 4 32 3 4 15 16 7 17 18 9 19 6 8 20 21 7 10 22 11 23 24 25 26 27 28 29 30 12 31 13 14 33 34 35 36 37 38 1.4248 0.9725 1.5355 1.533 1.0972 1.0988 1.5044 1.0967 1.0953 1.5225 1.0957 1.5144 1.5341 1.0973 1.0981 1.3476 1.5076 1.0892 1.5037 1.0928 1.0972 1.0955 1.0951 1.0941 1.0959 1.094 1.0925 1.3463 1.0897 1.5058 1.502 1.0951 1.0949 1.0951 1.091 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 15 2 2 2 7 7 17 1 1 1 2 2 9 6 6 6 8 8 20 5 5 7 3 3 6 5 5 5 11 11 23 4 4 4 25 25 26 6 6 6 28 28 29 8 8 12 11 11 13 12 12 12 33 33 34 12 12 12 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 4 15 16 15 16 16 7 17 18 17 18 18 2 9 19 9 19 19 8 20 21 20 21 21 7 10 10 6 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 14 14 33 34 35 34 35 35 36 37 38 37 38 38 107.8192 114.2479 109.8954 108.1631 108.8544 108.7056 106.6991 110.7959 110.1847 110.5195 107.9751 111.4819 105.7303 109.1535 109.3541 106.9131 113.4746 109.044 108.6927 114.0198 108.8471 109.7494 109.0582 108.9812 105.8648 124.9572 115.1118 119.8999 127.9403 114.5402 117.501 112.8018 109.4242 108.1492 112.6773 107.673 105.7596 110.921 110.4205 111.2164 106.7407 108.6662 108.7395 110.0058 110.4476 114.082 108.1672 106.0109 107.8799 128.1392 114.0438 117.7868 120.3348 125.337 114.3263 112.4581 110.2463 110.2271 107.6301 107.6092 108.538 114.0501 109.9672 109.9687 107.329 107.1012 108.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 1 1 1 2 2 2 19 19 19 8 8 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 10 10 5 5 5 7 7 7 5 5 23 23 24 24 8 8 31 31 11 11 11 14 14 14 11 11 11 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 9 19 7 17 18 7 17 18 7 17 18 1 9 19 1 9 19 1 9 19 6 22 6 22 6 22 25 26 27 25 26 27 25 26 27 7 10 7 10 7 10 11 23 24 11 23 24 11 23 24 3 22 3 22 28 29 30 28 29 30 12 31 12 31 12 31 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 -62.1951 62.4815 179.9883 179.1833 59.7553 -56.7326 -58.1372 -177.5651 65.9469 57.9883 -61.4397 -177.9276 -56.7156 -178.9457 59.7521 -179.9597 57.8102 -63.492 64.179 -58.0511 -179.3533 89.9097 -88.4717 -149.3431 32.2755 -33.6227 147.9959 -61.1053 57.0183 177.8331 61.0135 179.1371 -60.0482 -177.4876 -59.364 61.4507 -119.3868 62.6553 118.6175 -59.3404 3.1843 -174.7736 59.58 -66.6985 178.5511 -178.5406 55.1809 -59.5695 -63.4104 170.3111 55.5608 -177.8623 0.4777 0.0047 178.3447 41.9467 -77.3855 160.9095 -136.1227 104.5451 -17.1599 -125.9396 56.1233 -1.4235 -179.3606 114.8128 -63.1243 -178.6599 1.8672 -0.7895 179.7377 0.0791 120.1965 -119.9985 179.6072 -60.2754 59.5296 -1.9147 118.6943 -122.2306 178.5846 -60.8064 58.2687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7866 LenP2D= 25298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.59D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00132 0.00151 0.00241 0.00297 0.00331 0.00351 0.00447 0.00528 0.00692 0.01314 0.01337 0.01489 0.01567 0.01847 0.02748 0.02811 0.03543 0.03964 0.04133 0.04197 0.04282 0.04783 0.04952 0.05301 0.05407 0.05477 0.05595 0.05653 0.06781 0.06931 0.07028 0.07181 0.07267 0.07299 0.07814 0.08389 0.08907 0.09268 0.09524 0.12158 0.12651 0.12936 0.13015 0.14802 0.15498 0.15564 0.15922 0.15935 0.15963 0.16000 0.16002 0.16006 0.16023 0.16043 0.16062 0.16128 0.16191 0.16527 0.17315 0.19418 0.20121 0.21046 0.21791 0.22304 0.22507 0.22686 0.24725 0.25208 0.26046 0.27811 0.28322 0.28643 0.29691 0.30192 0.31457 0.31778 0.31875 0.32033 0.32671 0.33025 0.33685 0.33862 0.33937 0.33987 0.34012 0.34074 0.34168 0.34177 0.34195 0.34207 0.34225 0.34233 0.34245 0.34263 0.34336 0.34412 0.34428 0.34545 0.34740 0.34791 0.34841 0.35673 0.36088 0.37445 0.52543 0.57010 0.58605 RFO step: Lambda=-1.89141237D-09. 1 2 0.00040298 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.80444 1.87542 2.93013 2.91897 2.09409 2.10100 2.86113 2.09760 2.09075 2.90820 2.08937 2.88369 2.95217 2.10043 2.09341 2.57916 2.87007 2.08490 2.86325 2.08875 2.10002 2.09402 2.08597 2.08971 2.09369 2.09406 2.08305 2.57796 2.08316 2.87491 2.87143 2.08600 2.09512 2.09496 2.08327 2.09453 2.09495 1.88404 1.97083 1.91282 1.91381 1.90790 1.89896 1.85594 1.96610 1.87581 1.90597 1.91569 1.94396 1.85158 1.93561 1.93103 1.79073 1.96968 1.91062 1.91784 1.99800 1.91049 1.91043 1.87801 1.89814 1.86394 2.10006 2.01374 2.16935 2.24555 1.99391 2.04367 1.96792 1.91439 1.87291 1.94206 1.91168 1.84986 1.93574 1.92510 1.93883 1.89079 1.87882 1.89296 1.93368 1.93333 1.96759 1.86551 1.88539 1.87422 2.24172 1.99449 2.04697 2.10829 2.17747 1.99742 1.95045 1.94005 1.93717 1.88738 1.88535 1.85997 1.97632 1.93054 1.92941 1.88663 1.87797 1.85823 -1.13310 1.06642 3.11142 2.98833 0.87601 -1.12526 -1.16342 3.00744 1.00617 0.86766 -1.24467 3.03725 -1.06698 3.03838 0.89656 3.08202 0.90419 -1.23763 1.06207 -1.11576 3.02560 2.20572 -0.94716 -1.98807 1.14223 0.05719 -3.09569 -1.19041 0.90440 3.00395 0.98991 3.08472 -1.09891 3.12769 -1.06068 1.03887 -2.10869 1.02459 2.06471 -1.08521 0.02725 -3.12267 1.07024 -1.10449 -3.10646 -3.08531 1.02315 -0.97882 -1.07236 3.03609 1.03413 3.13291 0.00288 0.00042 -3.12961 0.81203 -1.25523 2.92730 -2.33825 1.87767 -0.22299 -2.32510 0.81023 -0.16559 2.96974 1.87392 -1.27393 3.13968 -0.00626 0.00450 -3.14144 0.00363 2.11407 -2.10223 -3.13404 -1.02360 1.04329 0.04514 2.16585 -2.06355 -3.10055 -0.97985 1.07394 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00003 0.00005 -0.00016 -0.00008 -0.00013 -0.00005 -0.00014 -0.00006 0.00009 0.00007 0.00009 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00004 -0.00004 0.00003 -0.00005 -0.00021 -0.00021 -0.00020 -0.00020 -0.00020 -0.00019 -0.00015 -0.00014 -0.00011 -0.00009 -0.00018 -0.00016 0.00003 0.00002 0.00002 0.00001 0.00025 0.00025 0.00024 0.00026 0.00026 0.00025 0.00055 0.00053 0.00055 0.00054 0.00052 0.00054 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 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-0.00011 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00019 -0.00017 -0.00019 -0.00017 -0.00019 -0.00018 0.00008 0.00008 0.00009 0.00007 0.00006 0.00007 0.00008 0.00008 0.00009 0.00021 0.00019 0.00020 0.00019 0.00023 0.00022 0.00013 0.00008 0.00010 0.00012 0.00008 0.00009 0.00011 0.00007 0.00008 -0.00004 -0.00005 -0.00002 -0.00004 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 0.00020 0.00022 0.00027 0.00028 0.00019 0.00020 -0.00001 -0.00003 -0.00003 -0.00005 0.00052 0.00053 0.00052 0.00054 0.00055 0.00054 0.00097 0.00095 0.00097 0.00095 0.00093 0.00096 2.80445 1.87542 2.93014 2.91896 2.09409 2.10100 2.86112 2.09760 2.09076 2.90820 2.08937 2.88370 2.95214 2.10044 2.09341 2.57916 2.87007 2.08490 2.86326 2.08876 2.10003 2.09403 2.08597 2.08971 2.09369 2.09406 2.08305 2.57796 2.08316 2.87490 2.87144 2.08600 2.09512 2.09496 2.08327 2.09453 2.09496 1.88403 1.97080 1.91282 1.91382 1.90791 1.89896 1.85595 1.96613 1.87579 1.90595 1.91568 1.94397 1.85158 1.93560 1.93103 1.79073 1.96968 1.91063 1.91785 1.99800 1.91048 1.91043 1.87801 1.89816 1.86392 2.10006 2.01375 2.16935 2.24556 1.99391 2.04367 1.96795 1.91442 1.87293 1.94205 1.91163 1.84982 1.93574 1.92509 1.93884 1.89079 1.87881 1.89297 1.93367 1.93336 1.96758 1.86550 1.88540 1.87420 2.24173 1.99447 2.04696 2.10830 2.17746 1.99742 1.95046 1.94005 1.93715 1.88738 1.88536 1.85996 1.97630 1.93053 1.92943 1.88663 1.87797 1.85824 -1.13326 1.06627 3.11126 2.98822 0.87589 -1.12535 -1.16354 3.00732 1.00607 0.86756 -1.24477 3.03716 -1.06703 3.03834 0.89650 3.08198 0.90416 -1.23768 1.06201 -1.11581 3.02554 2.20553 -0.94734 -1.98826 1.14206 0.05700 -3.09587 -1.19034 0.90448 3.00404 0.98998 3.08479 -1.09884 3.12777 -1.06060 1.03896 -2.10848 1.02478 2.06490 -1.08502 0.02748 -3.12245 1.07037 -1.10441 -3.10636 -3.08518 1.02323 -0.97872 -1.07225 3.03616 1.03421 3.13287 0.00283 0.00039 -3.12965 0.81195 -1.25531 2.92722 -2.33835 1.87758 -0.22308 -2.32490 0.81045 -0.16533 2.97002 1.87410 -1.27373 3.13967 -0.00629 0.00448 -3.14149 0.00415 2.11460 -2.10171 -3.13350 -1.02305 1.04383 0.04612 2.16681 -2.06257 -3.09960 -0.97891 1.07490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.002492 0.000403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132823e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 4 32 3 4 15 16 7 17 18 9 19 6 8 20 21 7 10 22 11 23 24 25 26 27 28 29 30 12 31 13 14 33 34 35 36 37 38 1.484 0.9924 1.5506 1.5447 1.1081 1.1118 1.514 1.11 1.1064 1.539 1.1056 1.526 1.5622 1.1115 1.1078 1.3648 1.5188 1.1033 1.5152 1.1053 1.1113 1.1081 1.1038 1.1058 1.1079 1.1081 1.1023 1.3642 1.1024 1.5213 1.5195 1.1039 1.1087 1.1086 1.1024 1.1084 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 15 2 2 2 7 7 17 1 1 1 2 2 9 6 6 6 8 8 20 5 5 7 3 3 6 5 5 5 11 11 23 4 4 4 25 25 26 6 6 6 28 28 29 8 8 12 11 11 13 12 12 12 33 33 34 12 12 12 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 4 15 16 15 16 16 7 17 18 17 18 18 2 9 19 9 19 19 8 20 21 20 21 21 7 10 10 6 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 14 14 33 34 35 34 35 35 36 37 38 37 38 38 107.9474 112.9202 109.5963 109.6531 109.3148 108.8023 106.3376 112.6493 107.4757 109.2038 109.7609 111.3808 106.0879 110.9021 110.6401 102.6014 112.8541 109.4705 109.8843 114.477 109.463 109.4598 107.6018 108.7553 106.7959 120.3246 115.3789 124.2946 128.6608 114.2424 117.0939 112.7533 109.6863 107.3096 111.2719 109.5311 105.9889 110.9099 110.2998 111.0867 108.3343 107.6483 108.4589 110.7918 110.7719 112.7345 106.8861 108.0247 107.3847 128.4411 114.2756 117.2825 120.7961 124.7599 114.4435 111.7525 111.1566 110.9915 108.1388 108.0227 106.5683 113.2346 110.6117 110.5472 108.0961 107.5998 106.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 1 1 1 2 2 2 19 19 19 8 8 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 10 10 5 5 5 7 7 7 5 5 23 23 24 24 8 8 31 31 11 11 11 14 14 14 11 11 11 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 2 9 19 7 17 18 7 17 18 7 17 18 1 9 19 1 9 19 1 9 19 6 22 6 22 6 22 25 26 27 25 26 27 25 26 27 7 10 7 10 7 10 11 23 24 11 23 24 11 23 24 3 22 3 22 28 29 30 28 29 30 12 31 12 31 12 31 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 -64.9217 61.1017 178.2714 171.2188 50.1915 -64.4727 -66.6592 172.3134 57.6492 49.7131 -71.3142 174.0215 -61.1332 174.0862 51.369 176.5869 51.8063 -70.9108 60.8521 -63.9286 173.3543 126.3783 -54.2685 -113.9082 65.4449 3.2768 -177.3701 -68.2057 51.8184 172.1137 56.7175 176.7417 -62.963 179.2033 -60.7725 59.5228 -120.8188 58.7045 118.2989 -62.1777 1.5611 -178.9155 61.3203 -63.2828 -177.9868 -176.775 58.622 -56.0821 -61.4417 173.9552 59.2512 179.5025 0.165 0.0238 -179.3137 46.5262 -71.9195 167.7219 -133.9719 107.5825 -12.7762 -133.2185 46.423 -9.4879 170.1536 107.3675 -72.9911 179.8903 -0.3589 0.2581 -179.9912 0.2078 121.1272 -120.4488 -179.5672 -58.6479 59.7762 2.5865 124.0942 -118.2325 -177.6487 -56.141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411132 0.000000 2.937030 1.535493 0.000000 1.424795 1.533037 2.577096 0.000000 6.807805 4.707961 3.968958 6.184215 0.000000 5.445053 3.386536 2.563601 4.788912 1.514446 0.000000 4.315755 2.502225 1.504373 3.892116 2.539335 1.347592 0.000000 7.886430 5.935506 4.957070 7.327134 1.534105 2.557039 3.629918 0.000000 2.405391 2.554952 3.936183 1.522515 7.142523 5.853697 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0.89337 0.91024 0.04350 0.16660 0.24603 1.17422 0.81418 0.72473 0.62971 0.86448 0.89765 0.93083 0.06296 0.14838 0.20330 1.17440 0.81413 0.74534 0.50092 0.89679 0.79432 0.87454 0.03758 0.07079 0.14077 1.17426 0.81416 0.72563 0.65790 0.86285 0.90349 0.91647 0.09340 0.20279 0.22713 1.17444 0.81402 0.75568 0.35122 0.85860 0.82076 0.88340 0.02255 0.05634 -0.22501 1.17440 0.81401 0.74716 0.51051 0.85962 0.82609 0.91945 0.15201 0.17484 0.20476 1.17423 0.81418 0.72592 0.63368 0.87317 0.88998 0.92738 0.10900 0.12655 0.19082 1.17422 0.81427 0.72879 0.67249 0.89318 0.91654 0.92027 0.17118 0.20670 0.22307 1.17416 0.81422 0.72222 0.74608 0.93314 0.92408 0.89132 0.25507 0.24058 0.17290 1.17441 0.81404 0.75096 0.48419 0.79826 0.88823 0.91676 0.22983 0.05481 0.17909 1.17444 0.81410 0.75727 0.34250 0.78447 0.89575 0.88497 0.18227 -0.05195 -0.17154 1.17419 0.81429 0.72774 0.71039 0.92276 0.89522 0.92258 0.21961 0.17032 0.23311 1.17417 0.81428 0.72581 0.71358 0.92405 0.93462 0.88873 0.22137 0.24451 0.16252 0.51734 0.26906 0.51801 0.27734 0.51565 0.25835 0.51834 0.26347 0.52365 0.25606 0.51745 0.27338 0.51850 0.26576 0.52339 0.25073 0.52187 0.26237 0.51647 0.27389 0.51477 0.28534 0.51241 0.24518 0.51358 0.27263 0.51454 0.26614 0.51454 0.23707 0.51733 0.24595 0.52177 0.26439 0.49970 0.17569 0.51525 0.25482 0.51329 0.27212 0.51298 0.26900 0.51756 0.25466 0.51269 0.26559 0.51268 0.26564 0.1996 -1.7640 0.0481 1.7759 -88.1865 -92.8533 -83.1176 7.7717 -3.8354 0.5143 -0.1340 -4.8009 4.9349 7.7717 -3.8354 0.5143 -5.5597 -13.1956 19.1902 31.0426 -26.9818 11.8836 -13.0704 4.2561 0.1256 -4.2446 -5772.2094 -932.2824 -491.8520 134.4322 -103.4787 -0.9450 -4.0759 -0.2379 0.0623 -1207.6122 -962.3643 -226.2733 5.4352 6.3264 -32.9583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494796 0.000000 3.036688 1.550560 0.000000 1.484043 1.544651 2.579865 0.000000 6.864373 4.922810 3.967436 6.375589 0.000000 5.603754 3.711673 2.595558 5.065222 1.525984 0.000000 4.361530 2.550424 1.514046 3.922603 2.508887 1.364832 0.000000 7.854787 6.185964 4.999894 7.541919 1.562223 2.597041 3.649508 0.000000 2.486139 2.569208 3.952405 1.538955 7.456190 6.248656 5.119045 8.752894 0.000000 6.126794 4.359525 3.167249 5.482262 2.573322 1.518775 2.550560 3.139066 6.706989 0.000000 7.510772 6.275755 4.958666 7.487108 2.562661 3.122456 3.783688 1.515166 8.810581 3.754823 0.000000 7.914671 6.987953 5.538835 8.027580 3.759192 4.002391 4.629710 2.593625 9.451371 4.256787 1.364198 0.000000 7.932641 7.454302 6.030726 8.320570 4.955584 5.044641 5.337427 3.966822 9.772827 5.416464 2.510110 1.521336 0.000000 8.747338 7.766974 6.260934 8.749703 4.452996 4.599603 5.463540 3.173121 10.200068 4.347508 2.556086 1.519496 2.556648 0.000000 3.444847 1.108144 2.187416 2.178588 4.897626 3.744034 2.857049 6.280566 2.750504 4.252546 6.626007 7.422550 8.073161 8.090214 0.000000 2.743209 1.111802 2.190873 2.174641 4.959367 4.004101 2.728440 6.262771 2.839081 4.959925 6.299440 7.129511 7.518015 8.082331 1.776857 0.000000 2.587782 2.161029 1.110000 2.719156 4.536020 3.263091 2.158897 5.346845 4.197268 3.851840 4.981618 5.389194 5.602265 6.209976 3.080443 2.569961 0.000000 3.470982 2.181026 1.106379 2.857452 4.284369 2.770890 2.176645 5.200974 4.239025 2.761570 5.252897 5.671532 6.260362 6.133999 2.498123 3.098505 1.771103 0.000000 2.034894 2.178743 2.757344 1.105647 6.606535 5.174163 4.217501 7.681513 2.179059 5.279902 7.648663 8.058029 8.392990 8.605547 2.581539 3.087661 2.925404 2.590572 0.000000 7.525479 5.363638 4.597168 6.849707 1.111501 2.166647 3.215783 2.173972 7.796556 2.850879 3.493246 4.646498 5.946458 5.122865 5.109268 5.435452 5.332019 4.807172 7.052566 0.000000 6.742490 4.862726 4.097612 6.349942 1.107783 2.163828 2.587768 2.186458 7.343034 3.510271 2.814857 4.139601 5.115483 5.109724 4.928025 4.649998 4.572320 4.670257 6.758388 1.781634 0.000000 4.511738 2.820151 2.209366 4.224933 2.658978 2.109886 1.103279 3.830526 5.273227 3.524041 3.861973 4.864299 5.438505 5.922989 3.220326 2.537927 2.591598 3.124549 4.761055 3.406731 2.256659 0.000000 8.266368 6.580378 5.325619 7.872596 2.196739 2.881133 4.126145 1.105321 9.115173 2.849035 2.175463 2.770013 4.278014 2.776624 6.591172 6.824170 5.731179 5.296968 7.863308 2.492664 3.098737 4.549033 0.000000 8.763187 7.019426 5.945150 8.435923 2.169926 3.517946 4.514132 1.111284 9.572090 4.126697 2.157897 3.222729 4.515927 3.780923 7.061885 6.984411 6.310970 6.218185 8.646368 2.441725 2.479150 4.511149 1.770134 0.000000 2.823536 2.811301 4.288854 2.193981 7.504738 6.453833 5.246529 8.847198 1.108109 7.133088 8.889952 9.630350 9.912833 10.509725 3.043445 2.630685 4.496659 4.810264 3.105354 7.851447 7.231262 5.168525 9.328165 9.581761 0.000000 2.683503 3.521361 4.757102 2.183019 8.441190 7.177320 6.040479 9.679616 1.103845 7.546815 9.649505 10.195382 10.417714 10.916433 3.785653 3.818690 4.835792 4.945030 2.526328 8.822074 8.348649 6.224423 10.014162 10.537101 1.793296 0.000000 3.447215 2.861894 4.261975 2.194493 7.488884 6.298291 5.322455 8.854482 1.105828 6.633766 9.092020 9.786117 10.259634 10.439016 2.594406 3.268173 4.746452 4.392516 2.531153 7.676997 7.456586 5.569611 9.140816 9.649371 1.787111 1.792850 0.000000 7.009099 5.034709 4.051229 6.207901 2.755635 2.174586 3.339784 3.325712 7.293442 1.107935 4.298996 4.878871 6.186573 4.796792 4.706082 5.616889 4.854677 3.629519 5.996037 2.589838 3.780622 4.212752 2.850390 4.127314 7.711200 8.174305 7.070120 0.000000 6.627874 5.156056 3.784397 6.175506 2.944668 2.174479 3.199576 2.936566 7.507620 1.108126 3.309917 3.496604 4.675583 3.356599 5.201430 5.741722 4.215950 3.349689 5.911565 3.380792 3.917828 4.111119 2.439593 3.980046 7.957534 8.281308 7.523608 1.780085 0.000000 5.513751 3.883905 2.776872 4.790474 3.525272 2.194480 2.726479 4.200393 6.015486 1.102304 4.649542 5.026593 6.020993 5.083345 3.758727 4.683966 3.498353 2.042986 4.423955 3.791088 4.339453 3.815647 3.923716 5.209320 6.578008 6.778123 5.912139 1.788404 1.781277 0.000000 7.138810 6.017937 4.829435 7.229366 2.776257 3.341222 3.642168 2.210045 8.498165 4.317875 1.102360 2.110659 2.668523 3.528314 6.469160 5.863187 4.746409 5.341910 7.537007 3.794171 2.589268 3.422667 3.118379 2.639339 8.457452 9.337763 8.866798 4.942587 4.063814 5.126190 0.000000 0.992430 2.701618 3.394799 2.023605 6.933955 5.821921 4.493932 7.961980 2.662907 6.559663 7.585582 8.085104 8.045474 9.055776 3.679090 2.529596 2.932360 4.066311 2.866612 7.613340 6.653111 4.398178 8.492863 8.792028 2.587969 2.939402 3.699628 7.429316 7.088011 6.073387 7.080049 0.000000 7.549897 7.151413 5.845959 8.027600 4.921600 5.058441 5.128152 4.145222 9.421019 5.713778 2.632961 2.185796 1.103862 3.514333 7.840354 7.064321 5.345635 6.262864 8.237128 5.972562 4.842850 5.019513 4.705349 4.622472 9.450264 10.073389 9.975177 6.528705 5.148986 6.304003 2.314613 7.535490 0.000000 9.007736 8.559888 7.136154 9.425206 5.796596 6.033938 6.406468 4.627669 10.878117 6.344081 3.249462 2.182011 1.108689 2.828075 9.167148 8.605520 6.706276 7.343690 9.487461 6.724334 5.953328 6.477339 4.867408 4.994982 11.007524 11.514683 11.368119 7.032480 5.533252 6.993937 3.452668 9.107085 1.791568 0.000000 7.522644 7.305260 5.846852 7.996438 5.457786 5.240312 5.422412 4.621388 9.493819 5.436722 3.243772 2.179865 1.108603 2.834037 7.985011 7.478066 5.302595 5.966056 7.968139 6.464553 5.701561 5.658841 4.799937 5.332472 9.724401 10.047165 10.018030 6.305163 4.645667 5.860070 3.442836 7.729459 1.790182 1.777404 0.000000 8.931622 7.682332 6.227117 8.748958 4.036732 4.270820 5.343505 2.774268 10.143627 3.835065 2.734726 2.201329 3.524857 1.102417 7.855482 8.048117 6.369411 6.020030 8.574758 4.504713 4.854008 5.882778 2.047927 3.356647 10.477419 10.913213 10.267111 4.060600 2.880501 4.661482 3.825593 9.269674 4.369613 3.855601 3.839826 0.000000 8.439165 7.678413 6.134424 8.498491 5.028823 4.843950 5.592985 3.965601 9.991035 4.383914 3.295199 2.173280 2.800168 1.108379 8.050867 8.104451 5.997090 5.874690 8.242132 5.730924 5.730205 6.178214 3.510070 4.726286 10.394106 10.622144 10.254915 4.948616 3.310987 4.907873 4.178466 8.842098 3.819518 3.145227 2.624169 1.789664 0.000000 9.767799 8.841374 7.339318 9.824495 5.330143 5.639000 6.506848 3.909416 11.279576 5.416334 3.263588 2.172630 2.840278 1.108601 9.177006 9.114959 7.245951 7.236481 9.691240 5.949269 5.920228 6.891072 3.533778 4.274323 11.566331 11.990042 11.535912 5.784568 4.427297 6.173068 4.156485 10.048796 3.844015 2.661601 3.222172 1.784206 1.776000 0.000000 1.1003253 0.2192315 0.2002005 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7771 LenP2D= 24862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.72D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 182 182 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.727890609045 -583.864378998934 -0.136488389889 -584.140693741455 -0.276314742521 -584.143862341463 -0.003168600008 -584.148740622754 -0.004878281291 -584.148982977346 -0.000242354592 -584.149012476587 -0.000029499241 -584.148968708943 0.000043767644 -584.148967969897 0.000000739046 -584.148969106277 -0.000001136381 -584.148969155299 -0.000000049022 -584.148969162450 -0.000000007151 -584.148969163851 -0.000000001401 -584.148969163947 -0.000000000096 -584.148969163963 -0.000000000016 -584.148969164 15 5.817495592628e+02 -3.137502499540e+03 1.081768263468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85398717e-02 -6.94008920e-01 1.89261143e-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 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 -0.002068951 0.035602149 0.000250284 -0.003212632 -0.001760905 -0.003042883 0.004068823 0.000365961 -0.000302768 0.005126468 -0.017348087 -0.007294623 -0.009962679 0.003856206 0.007622661 -0.001836416 -0.004889024 -0.013180475 0.000883865 0.002080234 0.013978857 0.004462803 0.001354315 -0.000147963 -0.002797372 -0.003413445 -0.003505112 0.001475713 -0.004028370 -0.003013098 -0.001353598 -0.011231296 0.001751057 0.001183951 0.005672684 -0.000926905 -0.000750846 -0.000650144 0.002415517 -0.000057284 -0.002573325 -0.000700863 0.002710949 -0.005696388 -0.003271303 -0.002673969 -0.004829907 0.006647660 -0.004574932 0.004793888 0.002441378 0.000837243 0.001844232 -0.007251286 0.002104409 0.006764052 -0.004047299 -0.000307752 -0.008193844 -0.003212711 -0.000925063 0.001594969 0.006928693 0.001108311 -0.000421992 0.009060385 0.001554672 0.001343885 -0.008103513 0.004557810 -0.007303716 0.003517053 -0.000680927 -0.005008353 0.007288052 -0.003610864 0.003778359 -0.003433349 -0.000662832 -0.006578620 -0.003940297 0.003821248 -0.006881213 -0.003766187 0.006445911 0.003432859 -0.005752913 -0.005232249 0.004523618 -0.000177958 -0.001961478 0.001955891 0.007667464 -0.003985134 -0.003143966 0.016174052 -0.001441878 -0.000889691 0.005601846 0.007416856 0.004983435 -0.002204355 -0.002169144 0.007800364 -0.003861920 -0.001850785 -0.007408042 -0.001516036 -0.002519566 0.006732087 -0.005198070 0.006877319 0.003771139 -0.003493073 0.035602149 0.006174923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.159751610858 -584.159757183878 -0.000005573020 -584.159757139593 0.000000044285 -584.159757204901 -0.000000065308 -584.159757205929 -0.000000001028 -584.159757206583 -0.000000000653 -584.159757206604 -0.000000000021 -584.159757206622 -0.000000000018 -584.159757207 8 5.809207029013e+02 -3.098972351778e+03 1.063046473988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749745 -9.944989 -9.898384 -9.895192 -9.891024 -9.889671 -9.888966 -9.885794 -9.884474 -9.882721 -9.881239 -9.881124 -9.880283 -9.879577 -0.915925 -0.738550 -0.722525 -0.706548 -0.674501 -0.652435 -0.615474 -0.609888 -0.600168 -0.561552 -0.534037 -0.518863 -0.454811 -0.454309 -0.426538 -0.410559 -0.409743 -0.399579 -0.389684 -0.381794 -0.375434 -0.365280 -0.360290 -0.358895 -0.337184 -0.336091 -0.331552 -0.330090 -0.318579 -0.315902 -0.312034 -0.305534 -0.300550 -0.292392 -0.285671 -0.273854 -0.269395 -0.260980 -0.214556 -0.191443 -0.188513 0.000760 0.002434 0.049277 0.076729 0.091425 0.098919 0.105275 0.108281 0.114737 0.120301 0.125341 0.130064 0.133830 0.135361 0.140485 0.141972 0.155747 0.160632 0.161991 0.168253 0.171852 0.175651 0.179213 0.186383 0.189586 0.193509 0.194294 0.199012 0.207787 0.212304 0.216792 0.224498 0.228564 0.234328 0.236867 0.248171 0.253196 0.262422 0.273491 0.280330 0.283445 0.289007 0.302193 0.318465 0.326074 0.328861 0.338571 0.347580 0.351052 0.353752 0.370997 0.377379 0.379761 0.383677 0.386575 0.389478 0.404551 0.417474 0.426498 0.431502 0.439318 0.453139 0.466008 0.496962 0.504838 0.507149 0.512732 0.516268 0.522488 0.538516 0.553255 0.558029 0.610994 0.630315 0.653271 0.671964 0.677426 0.706474 0.745562 0.750970 0.790456 0.835006 0.851274 0.875029 0.893346 0.906180 0.924665 0.930787 0.946784 0.969077 1.003441 1.006495 1.022534 1.029819 1.040379 1.056918 1.065113 1.078740 1.084897 1.093483 1.096828 1.106623 1.121216 1.129726 1.138190 1.167720 1.193023 1.199367 1.202963 1.209830 1.246888 1.296365 1.329989 1.344103 1.362841 1.393065 1.410116 1.448660 1.645964 22.391013 22.437061 22.503201 22.596350 22.612248 22.619347 22.640910 22.649066 22.657919 22.682172 22.688399 22.752253 22.776315 41.497042 29.118932 15.961159 15.958115 15.957322 15.957487 15.957840 15.957548 15.956307 15.957203 15.956335 15.956233 15.955855 15.955895 15.956527 2.513092 1.401004 1.452966 1.473953 1.441392 1.427511 1.348383 1.403238 1.462010 1.470817 1.468786 1.401203 1.277800 1.187932 1.173412 1.087077 1.284844 1.042340 1.102967 1.055245 0.985060 0.986428 1.045731 1.183798 1.059555 1.168035 1.089684 1.094871 1.159650 1.245070 1.213519 1.195283 1.268885 1.352702 1.195444 1.239147 1.459626 1.843034 2.157385 1.189346 1.289369 1.405347 1.425673 1.392379 1.058140 1.276651 1.111004 1.168959 1.094381 1.072863 1.082791 1.144039 1.079192 1.116793 1.030766 1.040075 1.034688 0.986600 0.931208 1.098674 1.226984 1.095725 1.046997 1.115055 1.211424 1.205106 1.070684 1.087128 1.273387 1.308496 1.127584 1.174883 1.349108 1.427630 1.305335 1.424854 1.434530 1.306331 1.378971 1.383723 1.366782 1.449580 1.362992 1.188991 1.189593 1.546477 1.409582 1.802086 1.651998 1.480858 1.756718 1.806548 2.095769 1.525188 1.909385 2.325708 1.509164 1.843737 1.953228 1.920610 1.726310 1.823631 2.220058 2.058005 1.738364 1.917596 1.880428 2.492837 2.321955 1.822100 1.892361 1.795137 2.038279 3.065051 2.483023 2.303994 1.894616 2.336293 2.275584 1.997520 2.094058 2.721069 2.717039 3.064796 3.072498 2.939091 3.024348 2.986368 3.081552 2.936385 3.138467 2.851889 2.838439 2.991019 2.621369 2.873322 2.666834 2.884416 2.656271 2.676626 2.697004 2.572748 2.736908 2.587008 2.650728 2.650327 2.623114 2.634550 2.588637 2.660391 2.701822 2.632850 2.699896 2.625939 2.678791 2.814928 2.832089 2.848536 2.764475 4.848980 57.411025 57.408260 57.414211 57.411459 57.395378 57.390061 57.379926 57.389635 57.398820 57.382113 57.386754 57.395949 57.396585 105.851459 5.809207029013D+02 PT6660.800S 2017-07-29T07:13:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.420943 -0.441643 -0.450442 -0.049581 -0.578079 0.487990 -0.382862 -0.464909 -0.720702 -0.873772 -0.290574 0.387733 -0.790188 -0.803644 0.213597 0.204647 0.226002 0.218188 0.220294 0.209172 0.215737 0.225878 0.215762 0.209643 0.199897 0.242405 0.213793 0.219315 0.248390 0.236718 0.213839 0.324611 0.229935 0.214595 0.218013 0.227785 0.221724 0.221673 0.00000 -9.88967 -9.88897 -9.88579 -9.88447 -9.88272 -9.88124 -9.88112 -9.88028 -9.87958 -0.91593 -0.73855 -0.72252 -0.70655 -0.67450 -0.65243 -0.61547 -0.60989 -0.60017 -0.56155 -0.53404 -0.51886 -0.45481 -0.45431 -0.42654 -0.41056 -0.40974 -0.39958 -0.38968 -0.38179 -0.37543 -0.36528 -0.36029 -0.35889 -0.33718 -0.33609 -0.33155 -0.33009 -0.31858 -0.31590 -0.31203 -0.30553 -0.30055 -0.29239 -0.28567 -0.27385 -0.26939 -0.26098 -0.21456 -0.19144 -0.18851 0.00076 0.00243 0.04928 0.07673 0.09143 0.09892 0.10528 0.10828 0.11474 0.12030 0.12534 0.13006 0.13383 0.13536 0.14048 0.14197 0.15575 0.16063 0.16199 0.16825 0.17185 0.17565 0.17921 0.18638 0.18959 0.19351 0.19429 0.19901 0.20779 0.21230 0.21679 0.22450 0.22856 0.23433 0.23687 0.24817 0.25320 0.26242 0.27349 0.28033 0.28344 0.28901 0.30219 0.31846 0.32607 0.32886 0.33857 0.34758 0.35105 0.35375 0.37100 0.37738 0.37976 0.38368 0.38658 0.38948 0.40455 0.41747 0.42650 0.43150 0.43932 0.45314 0.46601 0.49696 0.50484 0.50715 0.51273 0.51627 0.52249 0.53852 0.55326 0.55803 0.61099 0.63032 0.65327 0.67196 0.67743 0.70647 0.74556 0.75097 0.79046 0.83501 0.85127 0.87503 0.89335 0.90618 0.92467 0.93079 0.94678 0.96908 1.00344 1.00649 1.02253 1.02982 1.04038 1.05692 1.06511 1.07874 1.08490 1.09348 1.09683 1.10662 1.12122 1.12973 1.13819 1.16772 1.19302 1.19937 1.20296 1.20983 1.24689 1.29636 1.32999 1.34410 1.36284 1.39307 1.41012 1.44866 1.64596 22.39101 22.43706 22.50320 22.59635 22.61225 22.61935 22.64091 22.64907 22.65792 22.68217 22.68840 22.75225 22.77631 41.49704 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13239 0.85946 0.94851 0.91225 1.34756 1.07312 1.00721 0.54596 0.38231 0.23103 1.17433 0.81421 0.72794 0.61002 0.85898 0.89274 0.89950 0.04024 0.18482 0.20959 1.17426 0.81419 0.72285 0.64517 0.85439 0.91117 0.90974 0.06635 0.16727 0.15774 1.17449 0.81412 0.74508 0.52687 0.88842 0.73378 0.90275 0.02856 0.03978 0.19012 1.17431 0.81417 0.72416 0.67456 0.85592 0.89671 0.90387 0.10145 0.20569 0.21015 1.17447 0.81404 0.75474 0.37805 0.86806 0.80172 0.87519 0.01040 0.09271 -0.22264 1.17444 0.81404 0.74869 0.51382 0.86986 0.80885 0.90609 0.11639 0.20363 0.18421 1.17428 0.81421 0.72364 0.65170 0.86540 0.87867 0.92017 0.12398 0.11910 0.18702 1.17425 0.81431 0.72628 0.68651 0.88161 0.91832 0.91042 0.15655 0.22917 0.21560 1.17420 0.81426 0.72151 0.74396 0.92733 0.91865 0.88172 0.25436 0.23485 0.17331 1.17445 0.81408 0.75119 0.49511 0.81282 0.88534 0.88480 0.20780 0.04188 0.19633 1.17448 0.81413 0.75630 0.36992 0.79641 0.89146 0.85480 0.13650 -0.06270 -0.10749 1.17423 0.81431 0.72574 0.72322 0.91833 0.88515 0.91475 0.22941 0.16949 0.22967 1.17422 0.81431 0.72362 0.72764 0.90941 0.92748 0.88628 0.21699 0.24337 0.17292 0.51184 0.27867 0.51265 0.29500 0.50652 0.26891 0.51528 0.28496 0.51892 0.26908 0.51184 0.28723 0.51503 0.27578 0.51688 0.27290 0.51666 0.27542 0.51058 0.28450 0.50968 0.28979 0.50859 0.25106 0.50868 0.27662 0.50938 0.27372 0.50804 0.25080 0.51286 0.26350 0.51591 0.28168 0.49095 0.18749 0.51165 0.26134 0.50801 0.27961 0.50786 0.27554 0.51302 0.26410 0.50794 0.27420 0.50743 0.27140 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 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 -0.439795 -0.412373 -0.423125 -0.043967 -0.560993 0.453268 -0.340022 -0.458169 -0.713031 -0.844140 -0.263807 0.376211 -0.784301 -0.796244 0.209487 0.192354 0.224562 0.199763 0.211996 0.200929 0.209188 0.210221 0.207925 0.204922 0.200532 0.240354 0.214695 0.216901 0.241164 0.223640 0.202405 0.321556 0.227008 0.212376 0.216599 0.222881 0.217862 0.221167 0.00000 8.43430784e-04 -6.03975968e-01 1.80618684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 -1.5352 0.4591 1.6023 -85.6605 -93.0588 -83.4767 6.8358 -5.5607 2.1786 1.7382 -5.6601 3.9220 6.8358 -5.5607 2.1786 -13.1311 -8.4913 23.8778 31.4540 -20.0799 11.1462 -15.0575 6.3993 6.9377 -9.6326 -6004.2692 -1059.8965 -485.6544 128.2520 -27.1334 25.8889 -34.5847 57.3262 -38.6896 -1252.4249 -1039.5641 -240.4733 21.4224 9.3738 -32.7036 0 -584.1597572 5.733E-9 3.441E-6 1.2922982,-4.2081787,2.9158805,5.082221,-4.1342761,1.6197379 C01 [X(C13H24O1)] 0.0008434 -0.603976 0.1806187 @ 0.000001505 0.000002236 -0.000001130 -0.000002628 0.000001622 -0.000002641 0.000002840 -0.000002271 -0.000000570 0.000000897 -0.000017514 -0.000005089 -0.000003060 0.000000388 0.000005623 0.000002154 0.000000367 -0.000002587 -0.000001658 0.000001678 0.000002196 -0.000001747 0.000010878 -0.000000106 0.000001822 0.000000159 -0.000006971 -0.000002604 -0.000003956 0.000002433 0.000005346 -0.000000191 0.000000107 -0.000007039 0.000003618 0.000000771 -0.000004586 0.000004350 -0.000001479 0.000001389 0.000003967 0.000001674 0.000000984 -0.000003449 0.000000386 -0.000000220 -0.000000871 -0.000001800 -0.000002370 -0.000001191 -0.000001870 0.000000819 -0.000002380 -0.000000224 -0.000000651 -0.000002378 -0.000000847 0.000003688 0.000002946 0.000003779 0.000000417 0.000000143 0.000000533 0.000000652 0.000000560 -0.000001294 0.000003696 0.000000075 0.000003668 0.000002163 0.000005431 0.000004532 0.000000219 -0.000005396 -0.000001109 0.000000672 -0.000006960 -0.000003206 -0.000001721 -0.000006031 0.000001119 0.000002427 -0.000000341 0.000002332 0.000002749 -0.000000494 0.000002177 0.000004764 -0.000002662 0.000001137 0.000002081 0.000003216 0.000002054 -0.000004683 -0.000003234 -0.000004062 -0.000001087 0.000004612 -0.000001016 -0.000003895 0.000005536 -0.000002762 -0.000004662 0.000002130 -0.000001067 -0.000001778 0.000002929 0.000000018 0.000002245 0.000002760 0.000002649 0.000000858 -0.000000283 0.000002644 172.13849999999996 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000103851 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2321.inp" -scrdir="/scratch/" chk=000103851-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 000103851 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000053 0.077025 0.028057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8454278198 188 432 188 55 55 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 38 38 38 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494795 0.000000 3.036688 1.550560 0.000000 1.484043 1.544650 2.579864 0.000000 6.864372 4.922810 3.967436 6.375588 0.000000 5.603753 3.711673 2.595558 5.065222 1.525984 0.000000 4.361530 2.550424 1.514046 3.922603 2.508887 1.364832 0.000000 7.854786 6.185965 4.999895 7.541919 1.562223 2.597041 3.649508 0.000000 2.486139 2.569208 3.952406 1.538955 7.456190 6.248656 5.119045 8.752895 0.000000 6.126793 4.359526 3.167249 5.482261 2.573321 1.518774 2.550559 3.139066 6.706989 0.000000 7.510772 6.275756 4.958667 7.487109 2.562662 3.122457 3.783689 1.515165 8.810581 3.754823 0.000000 7.914671 6.987953 5.538835 8.027580 3.759192 4.002391 4.629709 2.593624 9.451371 4.256786 1.364197 0.000000 7.932641 7.454302 6.030726 8.320570 4.955584 5.044641 5.337426 3.966821 9.772827 5.416464 2.510109 1.521337 0.000000 8.747338 7.766974 6.260934 8.749703 4.452996 4.599603 5.463539 3.173120 10.200068 4.347507 2.556086 1.519496 2.556648 0.000000 3.444846 1.108145 2.187416 2.178588 4.897625 3.744033 2.857049 6.280566 2.750504 4.252546 6.626007 7.422550 8.073161 8.090214 0.000000 2.743209 1.111802 2.190874 2.174642 4.959367 4.004101 2.728440 6.262771 2.839082 4.959925 6.299441 7.129511 7.518015 8.082331 1.776858 0.000000 2.587782 2.161029 1.110000 2.719157 4.536020 3.263090 2.158897 5.346845 4.197269 3.851840 4.981618 5.389193 5.602264 6.209975 3.080444 2.569962 0.000000 3.470981 2.181026 1.106379 2.857452 4.284369 2.770890 2.176645 5.200974 4.239025 2.761570 5.252898 5.671533 6.260362 6.133999 2.498123 3.098506 1.771103 0.000000 2.034894 2.178743 2.757344 1.105647 6.606535 5.174163 4.217501 7.681513 2.179059 5.279902 7.648663 8.058029 8.392990 8.605548 2.581539 3.087661 2.925405 2.590572 0.000000 7.525479 5.363639 4.597169 6.849707 1.111501 2.166647 3.215784 2.173972 7.796557 2.850879 3.493246 4.646498 5.946458 5.122865 5.109268 5.435452 5.332019 4.807173 7.052567 0.000000 6.742490 4.862727 4.097613 6.349942 1.107783 2.163828 2.587768 2.186458 7.343034 3.510271 2.814857 4.139600 5.115483 5.109724 4.928026 4.649998 4.572320 4.670257 6.758388 1.781634 0.000000 4.511738 2.820151 2.209366 4.224933 2.658978 2.109886 1.103280 3.830526 5.273227 3.524041 3.861973 4.864300 5.438505 5.922990 3.220326 2.537927 2.591598 3.124549 4.761055 3.406731 2.256660 0.000000 8.266368 6.580379 5.325619 7.872596 2.196740 2.881134 4.126145 1.105322 9.115174 2.849035 2.175463 2.770013 4.278015 2.776624 6.591173 6.824171 5.731179 5.296968 7.863308 2.492664 3.098737 4.549034 0.000000 8.763187 7.019427 5.945151 8.435923 2.169926 3.517946 4.514133 1.111284 9.572091 4.126697 2.157897 3.222728 4.515927 3.780923 7.061885 6.984411 6.310969 6.218185 8.646368 2.441725 2.479149 4.511149 1.770135 0.000000 2.823535 2.811300 4.288854 2.193980 7.504737 6.453832 5.246529 8.847198 1.108109 7.133087 8.889953 9.630349 9.912832 10.509725 3.043445 2.630685 4.496659 4.810264 3.105354 7.851447 7.231262 5.168524 9.328165 9.581761 0.000000 2.683503 3.521360 4.757101 2.183019 8.441190 7.177319 6.040479 9.679616 1.103845 7.546815 9.649506 10.195382 10.417714 10.916434 3.785653 3.818690 4.835792 4.945030 2.526328 8.822075 8.348649 6.224423 10.014162 10.537101 1.793296 0.000000 3.447215 2.861893 4.261975 2.194492 7.488883 6.298291 5.322454 8.854482 1.105827 6.633766 9.092020 9.786116 10.259634 10.439016 2.594405 3.268173 4.746452 4.392516 2.531153 7.676997 7.456585 5.569610 9.140816 9.649371 1.787111 1.792850 0.000000 7.009098 5.034709 4.051229 6.207901 2.755635 2.174587 3.339784 3.325713 7.293442 1.107935 4.298996 4.878871 6.186573 4.796792 4.706082 5.616890 4.854677 3.629519 5.996037 2.589839 3.780622 4.212752 2.850390 4.127314 7.711199 8.174305 7.070120 0.000000 6.627873 5.156056 3.784397 6.175505 2.944668 2.174479 3.199575 2.936566 7.507620 1.108126 3.309917 3.496604 4.675583 3.356599 5.201429 5.741722 4.215950 3.349689 5.911565 3.380792 3.917827 4.111118 2.439593 3.980046 7.957533 8.281307 7.523607 1.780084 0.000000 5.513750 3.883905 2.776871 4.790474 3.525272 2.194480 2.726478 4.200394 6.015485 1.102305 4.649542 5.026594 6.020993 5.083345 3.758726 4.683966 3.498353 2.042985 4.423955 3.791089 4.339453 3.815647 3.923717 5.209320 6.578007 6.778123 5.912138 1.788404 1.781278 0.000000 7.138810 6.017938 4.829436 7.229367 2.776257 3.341222 3.642168 2.210044 8.498166 4.317874 1.102359 2.110658 2.668523 3.528313 6.469160 5.863187 4.746409 5.341910 7.537008 3.794171 2.589268 3.422668 3.118380 2.639339 8.457452 9.337763 8.866798 4.942587 4.063813 5.126190 0.000000 0.992430 2.701618 3.394800 2.023605 6.933955 5.821921 4.493933 7.961980 2.662908 6.559663 7.585582 8.085104 8.045474 9.055777 3.679091 2.529597 2.932360 4.066311 2.866613 7.613340 6.653112 4.398178 8.492864 8.792028 2.587969 2.939402 3.699629 7.429317 7.088011 6.073387 7.080049 0.000000 7.549897 7.151414 5.845958 8.027600 4.921600 5.058441 5.128152 4.145221 9.421019 5.713778 2.632961 2.185795 1.103862 3.514332 7.840354 7.064321 5.345634 6.262864 8.237129 5.972562 4.842850 5.019513 4.705349 4.622472 9.450264 10.073389 9.975177 6.528705 5.148985 6.304003 2.314613 7.535491 0.000000 9.007735 8.559889 7.136154 9.425207 5.796597 6.033938 6.406468 4.627669 10.878117 6.344081 3.249462 2.182012 1.108689 2.828076 9.167148 8.605520 6.706276 7.343690 9.487461 6.724334 5.953328 6.477339 4.867409 4.994982 11.007524 11.514683 11.368118 7.032481 5.533252 6.993937 3.452668 9.107086 1.791567 0.000000 7.522644 7.305261 5.846852 7.996438 5.457787 5.240312 5.422412 4.621388 9.493819 5.436722 3.243772 2.179866 1.108603 2.834037 7.985012 7.478067 5.302595 5.966057 7.968139 6.464553 5.701562 5.658842 4.799938 5.332472 9.724401 10.047166 10.018030 6.305163 4.645667 5.860071 3.442836 7.729460 1.790182 1.777404 0.000000 8.931622 7.682333 6.227117 8.748958 4.036732 4.270820 5.343505 2.774268 10.143627 3.835065 2.734725 2.201330 3.524857 1.102417 7.855481 8.048117 6.369411 6.020030 8.574758 4.504713 4.854008 5.882778 2.047927 3.356647 10.477418 10.913213 10.267111 4.060600 2.880501 4.661483 3.825592 9.269675 4.369613 3.855601 3.839827 0.000000 8.439164 7.678413 6.134424 8.498490 5.028822 4.843950 5.592984 3.965600 9.991035 4.383913 3.295198 2.173280 2.800168 1.108379 8.050866 8.104450 5.997090 5.874689 8.242132 5.730923 5.730205 6.178214 3.510070 4.726286 10.394105 10.622144 10.254914 4.948615 3.310986 4.907873 4.178466 8.842098 3.819518 3.145227 2.624169 1.789664 0.000000 9.767799 8.841375 7.339319 9.824496 5.330145 5.639001 6.506849 3.909416 11.279577 5.416334 3.263589 2.172631 2.840279 1.108601 9.177007 9.114959 7.245952 7.236482 9.691241 5.949269 5.920228 6.891074 3.533779 4.274324 11.566332 11.990042 11.535912 5.784568 4.427298 6.173069 4.156485 10.048797 3.844015 2.661602 3.222172 1.784206 1.776000 0.000000 C13H24O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,9,8,3,11,5,7,2,12,6,4,1/E:(1,2)/CRV:7.3,9.3,11.3,12.3/rA:38OCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s3s6;s5;s4;s6;s8;s11;s12;s12;s2;s2;s3;s3;s4;s5;s5;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1003255 0.2192315 0.2002005 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= 8778 NPrTT= 43144 LenC2= 7771 LenP2D= 24862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.72D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 182 182 182 182 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.765093580823 -583.889227138106 -0.124133557283 -584.148001321548 -0.258774183442 -584.153395416936 -0.005394095388 -584.159365350955 -0.005969934020 -584.159672754129 -0.000307403174 -584.159703902575 -0.000031148446 -584.159749168372 -0.000045265796 -584.159748360215 0.000000808157 -584.159749818855 -0.000001458640 -584.159749858906 -0.000000040051 -584.159749870852 -0.000000011946 -584.159749871905 -0.000000001054 -584.159749872015 -0.000000000110 -584.159749872019 -0.000000000004 -584.159749872 15 5.809206560314e+02 -3.098972136587e+03 1.063046302864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210796. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 1.71D+02 6.59D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 3.93D+01 1.93D+00. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 5.39D-02 2.75D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 7.99D-06 2.93D-04. 46 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 5.80D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 1.27D-14 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.889 1.726 142.267 -12.257 3.199 128.295 237.923 9.795 241.706 -32.048 9.826 226.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1946.500S 2017-07-29T07:21:58.000+02:00 -18.74974 -9.94499 -9.89839 -9.89521 -9.89102 -9.88967 -9.88897 -9.88579 -9.88447 -9.88271 -9.88124 -9.88115 -9.88028 -9.87957 -0.91593 -0.73855 -0.72252 -0.70655 -0.67450 -0.65244 -0.61547 -0.60989 -0.60017 -0.56155 -0.53404 -0.51887 -0.45481 -0.45431 -0.42654 -0.41055 -0.40974 -0.39958 -0.38968 -0.38179 -0.37543 -0.36528 -0.36029 -0.35889 -0.33719 -0.33609 -0.33155 -0.33009 -0.31858 -0.31590 -0.31203 -0.30554 -0.30055 -0.29239 -0.28567 -0.27386 -0.26940 -0.26098 -0.21456 -0.19145 -0.18853 0.00076 0.00243 0.04929 0.07674 0.09144 0.09892 0.10526 0.10828 0.11474 0.12031 0.12534 0.13006 0.13383 0.13537 0.14049 0.14198 0.15575 0.16067 0.16199 0.16826 0.17185 0.17565 0.17920 0.18638 0.18958 0.19351 0.19431 0.19901 0.20779 0.21230 0.21679 0.22450 0.22856 0.23433 0.23687 0.24817 0.25317 0.26244 0.27351 0.28033 0.28345 0.28901 0.30215 0.31847 0.32598 0.32884 0.33859 0.34758 0.35104 0.35377 0.37098 0.37737 0.37976 0.38368 0.38657 0.38947 0.40451 0.41746 0.42649 0.43150 0.43931 0.45314 0.46602 0.49693 0.50476 0.50722 0.51273 0.51625 0.52251 0.53853 0.55326 0.55802 0.61100 0.63031 0.65327 0.67193 0.67744 0.70644 0.74558 0.75094 0.79045 0.83500 0.85127 0.87504 0.89335 0.90618 0.92468 0.93079 0.94678 0.96908 1.00344 1.00649 1.02254 1.02982 1.04039 1.05692 1.06510 1.07874 1.08490 1.09349 1.09683 1.10663 1.12121 1.12971 1.13819 1.16773 1.19302 1.19937 1.20297 1.20983 1.24689 1.29637 1.32999 1.34411 1.36288 1.39306 1.41011 1.44868 1.64596 22.39100 22.43705 22.50320 22.59635 22.61225 22.61934 22.64091 22.64906 22.65793 22.68217 22.68840 22.75224 22.77630 41.49704 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 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 -0.439821 -0.412483 -0.423178 -0.043727 -0.560682 0.452754 -0.339896 -0.458134 -0.713092 -0.843961 -0.263685 0.376038 -0.784311 -0.796060 0.209491 0.192377 0.224602 0.199785 0.211975 0.200921 0.209156 0.210227 0.207899 0.204913 0.200531 0.240345 0.214694 0.216863 0.241159 0.223605 0.202357 0.321545 0.227021 0.212374 0.216606 0.222841 0.217827 0.221123 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 O C C C C C C C C C C C C C -0.118276 -0.010614 0.001209 0.168248 -0.150605 0.452754 -0.129669 -0.045321 -0.057522 -0.162335 -0.061328 0.376038 -0.128310 -0.134270 0.00000 2.73671910e-03 -5.66230653e-01 -2.78185193e-01 1.73888741e+02 1.72554677e+00 1.42267409e+02 -1.22566604e+01 3.19871068e+00 1.28295168e+02 -14.7918 -5.3804 -0.0007 -0.0004 0.0003 5.1389 14.3847 23.2844 28.5185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1059 22.5249 28.3973 46.3109 54.5396 69.6610 113.3451 116.8903 140.2072 145.9475 175.9220 190.4696 216.3142 222.4195 275.4245 290.8407 307.6079 313.7623 343.1550 378.9446 395.2888 426.3353 444.4692 455.7673 480.2572 493.5735 531.5597 554.1430 729.5608 769.4026 789.9273 808.2142 821.9329 848.7302 894.7801 908.8673 929.7148 948.1492 948.8121 986.9763 993.2865 995.6281 1020.3161 1031.7085 1036.8646 1046.4661 1081.3790 1082.9709 1088.6365 1117.3786 1130.6080 1155.2563 1159.2507 1197.9175 1225.8969 1232.2783 1242.5860 1261.9062 1300.3537 1304.8185 1313.8242 1330.0872 1348.9202 1360.9427 1369.7411 1370.6861 1385.6472 1386.9309 1392.1586 1397.6604 1448.7828 1453.2622 1454.8977 1458.9360 1463.0911 1466.3653 1467.4281 1470.2523 1471.6302 1473.3350 1476.6864 1481.7389 1688.2380 1697.1349 2944.0338 2952.4670 2955.5815 2959.8678 2961.7638 2963.6733 2969.9155 2970.2092 3012.1614 3014.8140 3026.0720 3028.1380 3028.9840 3033.3522 3039.6975 3040.2127 3058.2364 3067.2965 3067.9442 3079.4828 3086.4382 3088.5765 3089.6396 3537.7869 3.5283 2.8930 3.1376 2.8831 3.3596 3.2598 2.3345 1.0986 1.2337 1.7631 1.5774 2.6642 1.9248 1.1947 2.2872 2.3672 2.2700 1.1062 2.4519 2.4092 2.2815 2.8332 2.4612 2.4276 2.2589 2.7076 3.0080 2.3814 1.7968 1.8049 2.4382 1.5135 1.8334 1.5840 1.9055 1.8805 1.7977 1.4045 1.5893 1.8264 1.7131 1.4428 1.8417 2.9887 1.5452 1.5808 1.6652 1.4964 2.5879 1.7611 1.9955 1.7638 1.5619 1.2615 1.8849 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