Gaussian 09 GINC-KIMIK2026 CBGUSER 000227199 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7566.inp" -scrdir="/scratch/" chk=000227199.chk nprocshared=4 mem=7500MB #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 000227199 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 4 8 10 17 17 5 6 19 7 20 21 9 22 23 8 24 25 26 27 10 28 29 30 31 12 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.4375 1.4354 1.4314 1.366 1.2233 1.5189 1.5163 1.0973 1.5081 1.0936 1.0938 1.526 1.0972 1.0972 1.514 1.0931 1.0964 1.095 1.0936 1.5221 1.0954 1.0962 1.0953 1.0961 1.5301 1.532 1.0967 1.0957 1.5297 1.097 1.0967 1.5286 1.0965 1.0968 1.5283 1.0947 1.0969 1.5128 1.0962 1.0959 1.5205 1.0961 1.0962 1.0945 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 10 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 1 1 1 7 7 26 6 6 6 10 10 28 2 2 2 9 9 30 12 12 12 13 13 32 11 11 11 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 14 14 14 18 18 42 2 2 3 16 16 16 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 8 17 5 6 19 6 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 3 15 15 44 45 46 45 46 46 108.4293 115.5085 106.1752 109.8502 106.9343 113.5198 110.0151 110.0755 101.4919 113.2408 110.8845 112.8562 109.7477 108.4925 111.5041 109.4038 109.1643 110.7733 110.303 105.5066 101.9213 113.7422 109.8492 112.9556 109.9782 108.2697 106.9607 107.6273 109.7278 111.1807 112.5951 108.6215 111.6756 109.9162 109.773 108.8293 109.0205 107.5263 108.8443 107.4082 111.7211 110.5244 111.3286 106.9362 111.2393 109.6681 109.1741 109.5553 110.01 107.1016 111.3214 109.4255 109.6945 109.3988 109.6941 107.2146 112.4535 109.5459 109.2272 110.072 108.6145 106.7569 111.33 110.1136 109.4169 109.5693 109.457 106.8468 113.1902 110.0166 110.4558 108.0673 107.9787 106.9002 111.4919 109.8839 109.8605 109.0417 109.2368 107.2238 125.8591 108.9392 125.1857 111.0081 110.9853 110.2575 108.319 108.1 108.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 8 8 8 4 4 4 17 17 17 10 10 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 13 13 13 32 32 32 33 33 33 12 12 12 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 40 40 41 41 14 14 14 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 10 10 10 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 6 19 7 26 27 9 30 31 3 15 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 2 30 31 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 2 3 2 3 2 3 44 45 46 44 45 46 44 45 46 -15.4609 -138.5865 101.9807 -9.217 110.3379 -131.6356 90.0043 -150.3093 -33.3389 -0.0056 -178.6093 33.6427 154.8863 -82.8836 154.4286 -84.3278 37.9023 -81.7255 39.5181 161.7482 177.1396 54.2556 -60.7364 58.4458 -64.4382 -179.4302 -65.3672 171.7489 56.7568 -37.739 -159.6317 78.842 -159.2509 78.8563 -42.6699 79.6155 -42.2773 -163.8035 178.2361 -60.873 57.2013 -59.6665 61.2245 179.2987 56.7711 177.662 -64.2637 30.0005 -87.2389 150.6085 152.4332 35.1939 -86.9588 -86.4869 156.2737 34.1211 60.6519 -57.0789 -175.7707 -60.87 -178.6007 62.7075 -177.8767 64.3925 -54.2993 178.6499 57.6048 -59.7529 -59.9994 178.9555 61.5978 57.0601 -63.985 178.6574 -178.8549 -56.1183 60.4866 59.7284 -177.5349 -60.93 -57.7536 64.983 -178.4121 -178.6403 -56.9091 60.2417 -57.5796 64.1516 -178.6975 59.7622 -178.5066 -61.3557 62.9245 -58.083 -175.8646 -59.5157 179.4769 61.6952 -176.0651 62.9274 -54.8543 178.6253 57.6095 -60.1287 56.5784 -64.4374 177.8244 -60.2803 178.7039 60.9657 58.9766 -119.6387 -178.9202 2.4644 -63.6213 117.7634 60.1481 -60.3763 179.915 -178.3458 61.1297 -58.579 -61.4603 178.0153 58.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12285 LenP2D= 38692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.58D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00174 0.00320 0.00369 0.00388 0.00400 0.00421 0.00476 0.00497 0.00532 0.00675 0.00787 0.01644 0.02993 0.03228 0.03286 0.03461 0.03479 0.03514 0.03551 0.03579 0.03706 0.03944 0.04157 0.04652 0.04770 0.04815 0.04819 0.04830 0.04875 0.04900 0.04928 0.05163 0.05227 0.05358 0.05486 0.05533 0.05541 0.05545 0.05623 0.05827 0.06436 0.06804 0.07065 0.07582 0.08159 0.08348 0.08382 0.08419 0.08446 0.08477 0.08485 0.08527 0.09205 0.09399 0.09883 0.11282 0.11532 0.11788 0.12228 0.12277 0.12288 0.12298 0.12323 0.12466 0.12606 0.13125 0.14378 0.15819 0.16003 0.16007 0.16074 0.19682 0.20986 0.21531 0.21774 0.21898 0.21914 0.22037 0.22150 0.23130 0.24603 0.25293 0.25931 0.27370 0.28180 0.29225 0.29341 0.29443 0.29521 0.29861 0.29891 0.30297 0.30373 0.30674 0.30802 0.31015 0.31320 0.33641 0.33990 0.33997 0.34016 0.34029 0.34044 0.34046 0.34051 0.34067 0.34085 0.34098 0.34111 0.34115 0.34123 0.34138 0.34155 0.34167 0.34195 0.34214 0.34277 0.34282 0.34311 0.34320 0.34392 0.34399 0.34448 0.34513 0.35051 0.37262 0.38680 0.41578 0.51125 0.87972 1.05136 RFO step: Lambda=-2.83009264D-08. 1 2 3 0.00204867 0.00000383 0.00000000 0.00000162 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D120 D121 D122 D123 D124 D125 2.83062 2.79965 2.82562 2.64769 2.36823 2.93265 2.90429 2.09929 2.92884 2.08448 2.09297 2.92012 2.09154 2.09308 2.91263 2.08681 2.08857 2.09981 2.08509 2.90158 2.09015 2.09825 2.08397 2.08753 2.92016 2.91982 2.09690 2.09790 2.92048 2.09855 2.09813 2.93380 2.09042 2.09407 2.92109 2.09967 2.09753 2.87443 2.08570 2.09183 2.91783 2.09714 2.09585 2.09065 2.09238 2.08906 1.89759 2.03597 1.84831 1.89710 1.85726 2.01245 1.92597 1.91516 1.80756 1.96290 1.91730 1.96772 1.92306 1.88483 1.96640 1.89898 1.89287 1.92263 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-0.00031 -0.00028 -0.00032 -0.00030 -0.00027 0.00025 0.00013 0.00031 0.00031 0.00019 0.00037 0.00018 0.00006 0.00024 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00017 0.00017 0.00016 -0.00288 -0.00341 -0.00264 -0.00317 -0.00314 -0.00366 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00018 2.83052 2.79944 2.82555 2.64769 2.36824 2.93286 2.90437 2.09926 2.92894 2.08447 2.09299 2.92015 2.09155 2.09307 2.91255 2.08682 2.08857 2.09989 2.08507 2.90157 2.09018 2.09825 2.08398 2.08753 2.92016 2.91985 2.09690 2.09792 2.92049 2.09855 2.09814 2.93364 2.09039 2.09409 2.92110 2.09968 2.09754 2.87451 2.08572 2.09189 2.91784 2.09713 2.09585 2.09066 2.09238 2.08906 1.89746 2.03600 1.84845 1.89737 1.85702 2.01222 1.92612 1.91508 1.80775 1.96280 1.91735 1.96768 1.92311 1.88470 1.96638 1.89909 1.89287 1.92252 1.91689 1.86295 1.77841 1.97037 1.92660 1.96670 1.92582 1.89432 1.84054 1.91640 1.87520 1.93588 1.98899 1.90426 1.98111 1.93548 1.91367 1.89635 1.87122 1.86115 1.94511 1.80407 1.89315 1.95088 1.93655 1.92936 1.96788 1.91404 1.90283 1.91202 1.91166 1.85178 1.97879 1.90408 1.90953 1.90669 1.90676 1.85383 1.98019 1.91581 1.90725 1.89880 1.89121 1.86708 1.97850 1.90721 1.91052 1.90366 1.90812 1.85151 1.97546 1.93565 1.90568 1.87311 1.88439 1.88687 1.97197 1.90463 1.90588 1.91215 1.91216 1.85325 2.14614 1.92910 2.20787 1.93710 1.93691 1.94738 1.87717 1.88195 1.88049 -0.02400 -2.19591 2.02588 -0.38330 1.70332 -2.51095 1.44752 -2.73777 -0.68937 0.02827 -3.12488 0.41613 2.54567 -1.63788 2.51470 -1.63894 0.46069 -1.58689 0.54265 2.64227 -3.06594 1.07999 -0.94020 1.14566 -0.99160 -3.01178 -1.04164 3.10428 1.08410 -0.63260 -2.74646 1.41311 -2.75888 1.41044 -0.71317 1.41739 -0.69647 -2.82008 3.11528 -1.02738 1.02327 -1.04387 1.09666 -3.13587 1.00320 -3.13946 -1.08881 0.62999 -1.44368 2.68236 2.74640 0.67273 -1.48441 -1.41628 2.79324 0.63609 1.04042 -0.96866 -3.13104 -1.12155 -3.13063 0.99017 -3.12679 1.14731 -1.01507 -3.12537 1.02884 -0.99233 -0.98980 -3.11877 1.14324 1.03072 -1.09825 -3.11942 -3.08555 -0.95721 1.08527 1.06093 -3.09391 -1.05143 -0.96345 1.16489 -3.07582 -3.10808 -0.98092 1.03979 -0.98057 1.14659 -3.11588 1.04053 -3.11549 -1.09478 1.12285 -0.98347 -3.06090 -1.01493 -3.12126 1.08450 -3.03897 1.13789 -0.93953 3.12415 0.99239 -1.02638 0.99500 -1.13675 3.12767 -1.02239 3.12904 1.11028 0.99658 -2.15706 3.13802 -0.01562 -1.11493 2.01460 1.03673 -1.04964 3.13613 -3.11892 1.07789 -1.01952 -1.09240 3.10441 1.00699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.008900 0.002048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.254828e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 4 8 10 17 17 5 6 19 7 20 21 9 22 23 8 24 25 26 27 10 28 29 30 31 12 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.4979 1.4815 1.4953 1.4011 1.2532 1.5519 1.5369 1.1109 1.5499 1.1031 1.1076 1.5453 1.1068 1.1076 1.5413 1.1043 1.1052 1.1112 1.1034 1.5354 1.1061 1.1103 1.1028 1.1047 1.5453 1.5451 1.1096 1.1102 1.5454 1.1105 1.1103 1.5525 1.1062 1.1081 1.5458 1.1111 1.11 1.5211 1.1037 1.1069 1.5441 1.1098 1.1091 1.1063 1.1072 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 10 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 1 1 1 7 7 26 6 6 6 10 10 28 2 2 2 9 9 30 12 12 12 13 13 32 11 11 11 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 14 14 14 18 18 42 2 2 3 16 16 16 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 8 17 5 6 19 6 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 3 15 15 44 45 46 45 46 46 108.7239 116.6527 105.9002 108.696 106.4131 115.3048 110.3497 109.7308 103.5655 112.4657 109.8531 112.7419 110.1831 107.9929 112.6664 108.8033 108.4537 110.1588 109.8301 106.7369 101.902 112.8941 110.383 112.6788 110.3461 108.5339 105.4699 109.7817 107.4486 110.9233 113.9504 109.1084 113.511 110.8964 109.6448 108.6547 107.2057 106.6372 111.4566 103.3592 108.4672 111.777 110.9542 110.5452 112.7496 109.6677 109.0237 109.5509 109.5336 106.0958 113.3759 109.0947 109.4098 109.2443 109.2504 106.2161 113.4626 109.7707 109.2794 108.7876 108.3546 106.9738 113.3609 109.2748 109.4659 109.0703 109.328 106.0824 113.1616 110.9005 109.1801 107.3311 107.9807 108.1239 112.985 109.1272 109.1997 109.5588 109.5588 106.1828 122.9664 110.5215 126.5087 110.9882 110.9762 111.5778 107.5529 107.8278 107.7437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 8 8 8 4 4 4 17 17 17 10 10 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 13 13 13 32 32 32 33 33 33 12 12 12 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 40 40 41 41 14 14 14 42 42 42 43 43 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 4 4 4 8 8 8 10 10 10 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 19 7 26 27 9 30 31 3 15 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 2 30 31 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 2 3 2 3 2 3 44 45 46 44 45 46 44 45 -1.574 -126.0175 115.8683 -21.7863 97.7727 -143.6912 82.853 -156.9452 -39.584 1.624 -179.0088 23.9877 146.0005 -93.6884 144.21 -93.7772 26.5339 -90.7847 31.2282 151.5393 -175.6732 61.8661 -53.8762 65.6466 -56.814 -172.5563 -59.6791 177.8603 62.1179 -36.2884 -157.402 80.9296 -158.1166 80.7697 -40.8987 81.1573 -39.9564 -161.6248 178.47 -58.8821 58.6145 -59.8344 62.8135 -179.69 57.4555 -179.8966 -62.4 36.0174 -82.7832 153.6222 157.2804 38.4798 -85.1148 -81.2272 159.9722 36.3776 59.5875 -55.5227 -179.4174 -64.2893 -179.3995 56.7058 -179.1798 65.71 -58.1847 -179.0863 58.9348 -56.8697 -56.7268 -178.7057 65.4897 59.0371 -62.9418 -178.7464 -176.7697 -54.8255 62.1996 60.8052 -177.2506 -60.2255 -55.1815 66.7627 -176.2122 -178.0586 -56.1825 59.594 -56.1632 65.7129 -178.5106 59.6363 -178.4877 -62.7111 64.3207 -56.3564 -175.3941 -58.1692 -178.8462 62.116 -174.1302 65.1928 -53.845 178.988 56.8473 -58.8192 56.9978 -65.1428 179.1907 -58.5881 179.2713 63.6047 57.2649 -123.3955 179.9471 -0.7134 -63.7013 115.6382 59.4101 -60.1293 179.6979 -178.6915 61.7691 -58.4038 -62.5813 177.8793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.148851 0.000000 6.548816 2.306620 0.000000 1.437509 4.309839 5.448596 0.000000 2.364296 4.701668 5.253649 1.518875 0.000000 2.417833 2.907826 4.414139 1.516309 2.538569 0.000000 2.370732 6.086330 6.712152 2.343924 1.508077 3.701598 0.000000 1.435400 6.086078 7.178513 2.330543 2.347267 3.548425 1.513970 0.000000 3.775125 2.402692 3.331906 2.514799 3.012974 1.525988 4.445422 4.726875 0.000000 4.939849 1.431375 2.715741 3.869186 4.434538 2.522120 5.869387 5.997062 1.522069 0.000000 5.336128 3.574014 3.665531 4.920362 4.389218 4.356130 5.321256 5.450993 4.456274 4.616756 0.000000 4.960027 4.672962 5.123137 4.937512 4.366574 4.701235 4.888020 4.791503 5.222425 5.633617 1.530094 0.000000 5.728168 2.883843 3.509152 5.355712 5.232725 4.405718 6.274540 6.156849 4.515030 4.213010 1.531958 2.527134 0.000000 5.129947 5.702547 5.803340 5.096105 4.133144 5.269119 4.352778 4.566360 5.732544 6.437933 2.526534 1.529733 3.887728 0.000000 6.546586 2.344412 2.432722 5.893643 5.824896 4.740444 7.081578 7.135871 4.382992 3.678392 2.544071 3.897147 1.528599 5.070132 0.000000 5.337650 6.912506 7.263437 5.673330 4.795129 6.080122 4.540329 4.492078 6.808985 7.614691 3.885345 2.525220 5.051903 1.528346 6.386005 0.000000 5.999326 1.366040 1.223338 5.084868 5.089909 3.882347 6.500141 6.714918 3.146709 2.366219 3.080116 4.471603 2.539016 5.416622 1.512846 6.791216 0.000000 6.016213 8.037129 8.150319 6.307602 5.206168 6.975001 4.663775 4.910642 7.615490 8.587658 5.046075 3.878396 6.367313 2.520003 7.588773 1.520470 7.853905 0.000000 2.046829 4.930653 5.991011 1.097336 2.156862 2.155373 2.761551 2.904838 2.805751 4.192741 5.927071 6.015468 6.334560 6.098256 6.727143 6.649970 5.755526 7.153370 0.000000 3.309811 4.898962 5.053566 2.194063 1.093626 3.032713 2.179801 3.323337 2.975791 4.434605 4.815830 5.037369 5.707225 4.703308 6.064679 5.513368 5.144255 5.765579 2.425822 0.000000 2.816636 4.236645 4.694018 2.165135 1.093782 2.656094 2.141337 2.738995 3.089506 4.293784 3.329769 3.315169 4.286921 3.146651 4.986618 3.998016 4.449226 4.588631 3.054027 1.775159 0.000000 2.622279 2.584806 4.234096 2.146772 2.819904 1.097248 3.902039 3.581110 2.172627 2.779318 3.498404 3.768739 3.459180 4.542368 4.026781 5.361129 3.482430 6.422439 3.056292 3.498917 2.521472 0.000000 2.669041 3.253629 5.081638 2.143701 3.473319 1.097233 4.443375 4.027412 2.166683 2.749507 5.203495 5.502248 5.003802 6.193383 5.285130 6.898389 4.453600 7.850252 2.458063 3.974713 3.694457 1.746888 0.000000 3.303479 6.639488 7.028989 3.327866 2.190074 4.549295 1.093051 2.185796 5.192552 6.569120 5.276569 4.698419 6.423994 3.848562 7.312602 3.897255 6.868268 3.751372 3.821165 2.694029 2.430745 4.580057 5.377782 0.000000 2.845522 6.760246 7.340170 2.729487 2.144569 4.211907 1.096382 2.151372 4.839754 6.334895 6.322896 5.970863 7.248433 5.397963 7.950145 5.553108 7.226333 5.509412 2.703035 2.421659 3.037159 4.639829 4.837142 1.774314 0.000000 2.052156 6.059889 7.163473 2.978772 2.829842 3.882860 2.165433 1.095003 5.101918 6.226918 4.912553 4.017056 5.638500 3.824245 6.788084 3.574414 6.598763 4.167029 3.776709 3.879230 2.795077 3.593038 4.409688 2.415038 3.041069 0.000000 2.077522 7.082098 8.240364 3.144543 3.291779 4.424334 2.181825 1.093604 5.637670 6.921335 6.509276 5.753594 7.191092 5.458905 8.197504 5.154592 7.773608 5.409402 3.444194 4.153824 3.800916 4.540391 4.732930 2.737952 2.385145 1.777572 0.000000 4.072031 2.647372 2.856199 2.768272 2.666141 2.160408 4.173680 4.727530 1.095399 2.143086 3.880794 4.733089 4.240158 5.064849 4.119712 6.255267 2.911494 6.963536 3.192585 2.441207 2.553053 2.516392 3.071683 4.735786 4.642876 5.021470 5.713305 0.000000 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2.477579 1.814252 0.000000 6.409969 4.363146 3.960334 5.887594 5.222795 5.342181 6.007027 6.190797 5.389761 5.470508 1.109630 2.184806 2.183140 2.808626 2.844785 4.264437 3.541391 5.284986 6.870036 5.642759 4.117455 4.457071 6.193004 5.746502 7.040374 5.481408 7.198297 4.791912 6.436755 6.276702 5.884848 0.000000 4.803815 3.205788 3.230364 4.151804 3.631760 3.596223 4.619505 4.796041 3.715522 4.045850 1.110163 2.176863 2.183315 2.816733 2.800823 4.245547 2.772938 5.269080 5.117504 4.108643 2.566288 2.786796 4.507465 4.616046 5.618282 4.270024 5.867795 3.182435 4.759332 4.855546 4.608995 1.773922 0.000000 4.307124 4.485656 5.474128 4.486942 4.323449 4.115794 4.643098 4.077431 5.035316 5.397815 2.178039 1.110504 2.805126 2.180129 4.235641 2.797975 4.632903 4.236351 5.594913 5.247839 3.481704 3.060429 4.655725 4.626235 5.728630 3.131882 4.909556 4.940885 6.046880 5.803259 6.281503 3.097281 2.521028 0.000000 6.047304 5.373193 5.946886 6.135620 5.740300 5.707312 6.038640 5.656072 6.379695 6.537384 2.181960 1.110281 2.793705 2.180042 4.263582 2.825149 5.135171 4.264698 7.241233 6.538451 4.758070 4.631866 6.298800 5.771333 7.143274 4.649687 6.442787 6.116672 7.448845 7.033869 7.276341 2.552285 3.094574 1.776115 0.000000 5.395201 2.593429 3.959467 5.092740 5.303215 3.970288 6.217843 5.784034 4.328339 3.930815 2.183416 2.782054 1.106200 4.239429 2.177187 5.247586 2.791581 6.658488 6.047808 5.989470 4.455949 2.973918 4.331694 6.450176 7.215097 5.127653 6.729628 4.409181 5.413210 4.256060 4.695040 3.098143 2.562262 2.556445 3.074639 0.000000 6.886831 3.903771 4.504269 6.586300 6.489668 5.599002 7.315227 7.010782 5.801954 5.352671 2.178518 2.833249 1.108136 4.261222 2.172951 5.310545 3.498132 6.706957 7.584023 7.108651 5.488486 4.584174 6.073759 7.309104 8.374085 6.209362 7.949815 5.643086 6.904870 5.804221 5.904271 2.512000 3.095333 3.184936 2.599558 1.779708 0.000000 4.476475 5.557533 5.645879 4.361965 3.346153 4.649669 3.410874 3.675679 5.293699 6.130148 2.798814 2.180966 4.246728 1.111098 5.271007 2.178595 5.330015 2.793936 5.361096 4.013428 2.466530 3.945509 5.553406 2.885911 4.463009 2.976791 4.543478 4.753860 6.143592 6.837843 6.800750 3.103191 2.575151 2.546581 3.096333 4.455369 4.791778 0.000000 6.165684 6.317934 6.142760 6.053226 5.059551 6.114970 5.154805 5.365671 6.607268 7.176797 2.828009 2.182599 4.257484 1.109968 5.321221 2.181101 5.802618 2.810048 7.071888 5.617433 4.093080 5.268285 6.995235 4.501125 6.178038 4.533769 6.154704 5.994560 7.549173 7.926831 7.756949 2.598827 3.169475 3.097220 2.528408 4.781658 4.437359 1.774782 0.000000 7.546718 3.328269 2.595908 6.741850 6.476982 5.695384 7.659304 7.802635 5.210318 4.585742 2.830833 4.291078 2.202499 5.318201 1.103707 6.739836 2.128870 7.866447 7.547715 6.713625 5.505300 4.990797 6.353859 7.684487 8.596894 7.260945 8.872721 4.779802 6.196542 5.337949 4.662499 2.637876 3.106309 4.801851 4.517779 3.101714 2.554848 5.450294 5.235984 0.000000 7.440892 2.673445 3.137623 6.763307 6.902496 5.452591 8.103657 7.956545 5.084787 4.085994 3.530420 4.752609 2.182844 6.083010 1.106948 7.334875 2.139760 8.647418 7.535099 7.275679 6.043999 4.755032 5.817213 8.322649 9.029676 7.425784 8.976147 5.036778 6.055112 4.505982 4.303114 3.820483 3.828747 4.907136 4.893171 2.515884 2.456132 6.254908 6.267407 1.789862 0.000000 4.615137 6.842143 7.600290 5.269147 4.772714 5.610378 4.235234 3.620348 6.742435 7.499063 4.235890 2.801203 5.257557 2.178338 6.661275 1.109756 6.964031 2.182416 6.288742 5.731793 4.225378 4.812697 6.154563 3.832732 5.209781 2.558563 4.024945 6.552913 7.576170 7.910937 8.389280 4.781073 4.412861 2.557166 3.141527 5.113263 5.490763 2.537787 3.094565 7.055765 7.415137 0.000000 6.270930 7.486626 7.984765 6.739468 6.095831 6.882042 5.727871 5.327072 7.823448 8.387368 4.267113 2.817496 5.283443 2.178775 6.715928 1.109076 7.343969 2.181908 7.800543 6.946197 5.340435 5.956046 7.491762 5.149737 6.729940 4.272171 5.780225 7.506503 8.760485 8.881986 9.191430 4.478796 4.792022 3.123262 2.604854 5.419013 5.204159 3.093262 2.531288 6.904197 7.442979 1.774166 0.000000 6.887361 8.602578 8.544615 7.147039 6.037666 7.676617 5.432846 5.641281 8.420952 9.270951 5.326277 4.287264 6.725468 2.840336 7.889691 2.198122 8.256074 1.106326 8.064412 6.607682 5.416792 6.969707 8.493695 4.480746 6.242280 4.888222 6.032441 7.849193 9.216729 9.954676 9.926703 5.219046 5.504183 4.805003 4.488935 7.054034 6.860976 3.148192 2.621532 7.854368 8.820258 3.108820 2.551163 0.000000 5.414809 8.050607 8.193072 5.776750 4.695993 6.558290 3.820166 4.058363 7.427679 8.477129 5.307766 4.280741 6.710331 2.846147 7.849625 2.198659 7.925422 1.107239 6.608142 5.316139 4.322058 6.020308 7.337229 2.866145 4.554862 3.481573 4.366243 6.945072 8.098828 9.098689 9.191642 5.489970 5.183208 4.458068 4.824766 6.824577 7.086520 2.609750 3.179576 7.996340 8.802541 2.546498 3.108781 1.785722 0.000000 6.462490 9.079344 9.431429 7.086041 6.222194 7.740971 5.298291 5.123195 8.757183 9.673783 6.099065 4.781643 7.353312 3.540012 8.675988 2.204920 8.996520 1.105481 7.975148 6.964943 5.799531 7.069585 8.389615 4.475657 6.028190 4.356200 5.222277 8.377248 9.501221 10.200988 10.467559 6.278857 6.255115 4.922837 4.956312 7.428520 7.493878 3.813558 3.823933 8.842664 9.526904 2.533011 2.528288 1.787434 1.787215 0.000000 0.4038204 0.2666610 0.1791280 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12216 LenP2D= 38300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.86D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.500180969234 -812.671352883468 -0.171171914234 -812.847085616472 -0.175732733004 -811.553784099190 1.293301517282 -812.821469413313 -1.267685314123 -812.978134483961 -0.156665070648 -812.978366684863 -0.000232200902 -812.978762243286 -0.000395558423 -812.978793477358 -0.000031234071 -812.978987087859 -0.000193610502 -812.978986789363 0.000000298496 -812.978987396213 -0.000000606849 -812.978987473787 -0.000000077574 -812.978987501693 -0.000000027906 -812.978987502864 -0.000000001171 -812.978987502896 -0.000000000032 -812.978987502901 -0.000000000005 -812.978987503 17 8.101518285227e+02 -4.787530098013e+03 1.718080656984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42400995e-01 5.62333971e-02 -6.57655728e-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 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003374349 -0.008534867 0.025987133 -0.005736001 0.002018744 0.018124703 -0.011251015 -0.010024571 -0.041469859 -0.021757605 -0.000667771 -0.006952520 -0.004300171 0.003566359 -0.011982532 -0.000604073 -0.002995790 0.004887496 0.014578848 -0.003620432 -0.010836251 0.022431687 0.006383369 0.007964509 -0.001725818 -0.000584572 0.001417133 -0.002608722 -0.031067347 -0.008332369 -0.000680110 0.002150950 0.010437962 -0.002694156 -0.001720740 -0.010716416 0.001462504 -0.000466285 -0.001368631 0.001923992 0.004084828 0.011754592 -0.006961873 0.004381431 -0.001623296 0.000154381 -0.000336611 -0.006150715 0.011342371 0.034032408 0.028822691 0.006904754 0.000465835 0.001524812 -0.004306825 -0.008962270 -0.006401359 -0.002880580 -0.000833270 -0.004874770 -0.003893687 0.007519141 0.002026594 0.002163705 0.005636489 0.000657314 -0.003100958 -0.005047704 0.004445485 0.004667698 0.004176894 -0.002377047 0.002510239 -0.005047559 -0.003620610 0.005426845 0.009373764 0.003305218 0.005445899 -0.004577833 0.003485906 0.000598316 0.003172996 -0.006161135 -0.001492392 -0.006841574 -0.004263785 -0.000332570 -0.000726395 0.007664986 -0.002783039 0.004577344 -0.005818991 -0.000911120 0.005164733 -0.005841894 -0.001046176 -0.006460729 -0.005317111 0.000654541 -0.005566571 0.005854692 0.001009698 0.006087190 0.004780603 -0.000351696 -0.004927370 0.004081832 0.000571139 0.006120415 0.003896736 -0.001113571 -0.007443684 -0.005254915 -0.000421178 0.005547765 -0.005736375 -0.000743705 0.002893667 -0.004613937 -0.004222398 0.000021416 0.006435192 -0.000812436 -0.005518463 0.006580301 -0.000328870 0.005763849 0.005306090 0.000335041 0.004957757 -0.005503693 0.000064201 -0.005999037 -0.004847470 0.008189236 -0.000125899 0.000623700 0.041469859 0.008616008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.996612456959 -812.996631137986 -0.000018681028 -812.996786049920 -0.000154911934 -812.996785856028 0.000000193892 -812.996786433736 -0.000000577707 -812.996786452579 -0.000000018843 -812.996786470246 -0.000000017667 -812.996786473996 -0.000000003750 -812.996786474003 -0.000000000006 -812.996786474011 -0.000000000009 -812.996786474 10 8.087864240646e+02 -4.729488168541e+03 1.690038325949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85932 0.94870 0.91287 0.97151 1.28080 1.14286 0.20770 0.42381 0.39041 1.13241 0.85928 0.95040 0.90058 1.24992 0.98136 1.18163 0.47108 0.16839 0.36773 1.13253 0.85915 0.97586 0.85435 1.01395 1.30485 1.05815 0.37370 0.43519 0.23738 1.17451 0.81402 0.74471 0.54888 0.80863 0.93219 0.78291 -0.00261 0.16171 0.04935 1.17429 0.81420 0.72561 0.63441 0.85410 0.90809 0.90197 0.07968 0.18864 0.19487 1.17429 0.81417 0.72765 0.61620 0.85765 0.92050 0.88711 0.05704 0.19156 0.14192 1.17430 0.81422 0.72696 0.62558 0.86537 0.92902 0.86747 0.11829 0.24402 0.09308 1.17445 0.81418 0.74636 0.61409 0.79655 0.90801 0.86897 0.11341 0.17085 0.09718 1.17427 0.81425 0.72494 0.61791 0.85523 0.91480 0.89977 0.04861 0.19565 0.16308 1.17444 0.81412 0.74723 0.63243 0.93497 0.68386 0.95428 0.12894 0.06454 0.18731 1.17430 0.81420 0.72327 0.62636 0.85925 0.91643 0.87938 0.04176 0.19570 0.13789 1.17430 0.81422 0.72343 0.62262 0.85835 0.91603 0.87880 0.04129 0.19440 0.13946 1.17430 0.81424 0.72375 0.63318 0.83599 0.93072 0.88653 0.03955 0.20044 0.14708 1.17431 0.81420 0.72398 0.62179 0.85948 0.91315 0.87709 0.03994 0.18370 0.14257 1.17425 0.81416 0.72479 0.67061 0.89564 0.86003 0.92779 0.13143 0.13238 0.17219 1.17431 0.81427 0.72416 0.61071 0.85303 0.91696 0.87941 0.05160 0.19713 0.13573 1.17470 0.81391 0.80986 0.26129 0.71726 0.87427 0.82666 0.16509 0.03593 0.06268 1.17426 0.81435 0.72476 0.68653 0.88977 0.91424 0.89441 0.17730 0.22905 0.18969 0.51875 0.28364 0.51379 0.24877 0.51413 0.27161 0.51173 0.27077 0.51229 0.27186 0.51207 0.26809 0.51393 0.25880 0.51652 0.29006 0.51661 0.26374 0.51322 0.23121 0.51030 0.28804 0.51509 0.26588 0.51047 0.25340 0.51331 0.28894 0.51493 0.28931 0.51262 0.29665 0.51311 0.30069 0.51143 0.26457 0.51381 0.28165 0.51460 0.30442 0.51342 0.29293 0.50893 0.26319 0.50722 0.26043 0.51414 0.29338 0.51395 0.28795 0.51081 0.27725 0.51108 0.28493 0.51122 0.27080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270409 -0.262788 -0.245127 -0.014297 -0.475861 -0.388099 -0.458316 -0.304039 -0.408499 -0.322119 -0.368555 -0.362882 -0.385773 -0.350211 -0.503272 -0.357306 0.258359 -0.694366 0.197615 0.237444 0.214259 0.217497 0.215847 0.219834 0.227269 0.193421 0.219647 0.255572 0.201661 0.219028 0.236133 0.197752 0.195757 0.190731 0.186207 0.224006 0.204540 0.180972 0.193648 0.227873 0.232347 0.192480 0.198103 0.211945 0.203987 0.217987 0.00000 3.96239535e-01 2.29433792e-01 -4.49637946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0071 0.5832 -0.1143 1.1694 -112.6364 -106.9436 -120.1597 4.4820 -9.5275 8.1682 0.6102 6.3029 -6.9131 4.4820 -9.5275 8.1682 -16.5883 9.8255 9.7378 -41.4376 -19.5647 29.4928 0.7656 -2.5143 -14.5074 2.9289 -4721.7658 -3038.1159 -592.8301 -75.2008 -35.6256 -38.4729 -9.3166 0.9823 -53.7352 -1217.9140 -954.5989 -613.7069 10.8610 -29.0622 -3.0206 0 -812.9967865 3.731E-9 1.222E-5 0.4536586,4.6860704,-5.139729,3.3322483,-7.0834867,6.0728866 C01 [X(C15H28O3)] 0.3962395 0.2294338 -0.0449638 @ 0.000000848 0.000008309 -0.000030384 0.000014563 -0.000023155 -0.000022787 -0.000024745 -0.000009214 -0.000038785 0.000025226 0.000004834 0.000040850 -0.000003146 -0.000010902 -0.000017070 0.000012882 -0.000003496 0.000009949 0.000026324 0.000023001 -0.000001654 -0.000030950 -0.000026576 0.000007427 -0.000004132 0.000002085 0.000002541 -0.000005650 0.000013338 0.000012527 0.000005430 0.000000745 -0.000002108 0.000000039 -0.000003136 -0.000005269 -0.000035423 -0.000000308 0.000006456 -0.000006078 0.000006012 0.000003237 0.000049983 -0.000003597 0.000010769 0.000005389 0.000001282 -0.000007779 0.000011202 -0.000003644 0.000058313 -0.000003675 0.000001673 0.000002771 -0.000001884 -0.000010551 -0.000009694 -0.000003039 0.000006342 -0.000000936 -0.000008740 0.000012187 0.000002792 -0.000001552 0.000003593 -0.000001961 0.000001753 -0.000003217 0.000001380 0.000000095 -0.000003450 -0.000005004 -0.000001905 -0.000008980 0.000001318 0.000002373 0.000018327 -0.000004791 0.000003971 0.000006670 0.000004689 0.000006403 0.000003023 -0.000003750 0.000001908 -0.000002896 -0.000002679 0.000000613 -0.000002285 0.000005005 0.000001367 -0.000002420 -0.000003116 -0.000002921 0.000001693 -0.000001737 -0.000003521 -0.000006282 -0.000000814 -0.000000416 -0.000001651 0.000001619 -0.000002038 0.000004858 0.000003237 0.000003489 -0.000002314 0.000000237 0.000001257 0.000003227 0.000002202 0.000000238 -0.000005654 -0.000002877 -0.000001246 0.000002163 -0.000004334 -0.000006786 -0.000006323 -0.000004750 -0.000017977 0.000000175 -0.000000503 -0.000002224 -0.000001203 0.000001419 -0.000003084 0.000005235 0.000003353 -0.000003690 0.000006252 -0.000004464 -0.000001109 0.000001695 -0.000004888 0.000000579 0.000004536 0.000000043 228.1586999999999 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227199 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8618.inp" -scrdir="/scratch/" chk=000227199-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 000227199 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000049 0.096634 0.025505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.245663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.6666115859 236 544 236 71 71 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349044 0.000000 6.580634 2.333351 0.000000 1.497901 4.465975 5.395874 0.000000 2.434291 4.921676 5.250059 1.551891 0.000000 2.466084 3.038390 4.375652 1.536882 2.609462 0.000000 2.405951 6.273365 6.710177 2.436969 1.549877 3.770075 0.000000 1.481509 6.166699 7.103598 2.421428 2.400634 3.545702 1.541296 0.000000 3.860888 2.504603 3.309404 2.565196 3.188673 1.545263 4.646476 4.825180 0.000000 5.040357 1.495252 2.768678 3.943164 4.608884 2.576525 6.048701 6.061723 1.535449 0.000000 5.478890 3.645025 3.807202 5.040941 4.587355 4.411800 5.393906 5.385278 4.648756 4.755853 0.000000 5.116313 4.727961 5.262228 5.097102 4.640469 4.750518 5.015276 4.743099 5.420753 5.744186 1.545281 0.000000 6.030452 2.934811 3.593566 5.592181 5.518979 4.575968 6.466984 6.248495 4.707856 4.331738 1.545101 2.573293 0.000000 5.164531 5.818684 6.010118 5.196748 4.356441 5.288305 4.388120 4.387373 5.979390 6.615204 2.582898 1.545450 3.959831 0.000000 6.793044 2.402285 2.480415 6.055441 6.011233 4.881271 7.206776 7.187064 4.515866 3.795855 2.589931 3.966551 1.552502 5.172434 0.000000 5.386571 7.025542 7.472781 5.811490 5.074942 6.108832 4.645816 4.359060 7.055673 7.774378 3.966143 2.583088 5.156301 1.545774 6.514910 0.000000 6.139022 1.401096 1.253215 5.156123 5.206948 3.944056 6.584739 6.711137 3.221241 2.465441 3.146006 4.537546 2.565467 5.541783 1.521083 6.923961 0.000000 5.991543 8.203774 8.409659 6.415714 5.440662 7.006731 4.701650 4.710741 7.905639 8.807235 5.158716 3.961341 6.499299 2.576339 7.747438 1.544052 8.033801 0.000000 2.101943 5.064430 5.907655 1.110895 2.200337 2.179192 2.948864 3.105002 2.812168 4.235076 6.061731 6.196888 6.558468 6.251421 6.867864 6.843757 5.808150 7.336122 0.000000 3.351354 5.237841 5.172797 2.221121 1.103058 3.174066 2.222759 3.379362 3.265419 4.734997 5.154419 5.428701 6.095172 5.078692 6.355755 5.912400 5.388045 6.135641 2.424131 0.000000 2.970131 4.361187 4.576279 2.191456 1.107554 2.666028 2.193923 2.816940 3.161446 4.364229 3.511563 3.648334 4.543778 3.436395 5.097681 4.378991 4.459838 4.911789 3.071481 1.788344 0.000000 2.709935 2.707957 4.163923 2.164150 2.827531 1.106797 3.869793 3.495661 2.188983 2.835377 3.451800 3.717346 3.605103 4.421552 4.151473 5.272385 3.508555 6.321899 3.086687 3.579354 2.478679 0.000000 2.639137 3.378047 5.091483 2.160200 3.535836 1.107609 4.488484 3.975703 2.185373 2.812191 5.195377 5.438587 5.121046 6.101950 5.430220 6.782628 4.538593 7.746787 2.507737 4.116736 3.705988 1.777037 0.000000 3.367635 6.770833 6.977978 3.411224 2.225588 4.588301 1.104294 2.215300 5.374239 6.715486 5.290192 4.798970 6.547236 3.865133 7.359498 4.041527 6.889067 3.835051 3.999570 2.743385 2.464038 4.498449 5.394334 0.000000 2.836732 7.034407 7.423772 2.853246 2.194734 4.349495 1.105223 2.186704 5.126055 6.611124 6.448910 6.119669 7.492041 5.457644 8.143770 5.641616 7.397226 5.525819 2.953960 2.467875 3.092957 4.671344 4.962096 1.793569 0.000000 2.131633 5.952785 6.929430 2.995859 2.842392 3.745272 2.198530 1.111174 5.056066 6.120197 4.669400 3.813827 5.558298 3.491450 6.663542 3.359307 6.413664 3.927408 3.897238 3.906651 2.822817 3.354709 4.217224 2.459203 3.092829 0.000000 2.095862 7.179884 8.195124 3.284190 3.374561 4.464177 2.230197 1.103382 5.786119 7.026646 6.397494 5.616275 7.243147 5.176903 8.238747 4.859686 7.785719 5.030161 3.738653 4.244213 3.891760 4.480348 4.721775 2.777079 2.457941 1.804125 0.000000 4.216195 2.775702 2.783778 2.824090 2.861844 2.197828 4.407799 4.883374 1.106061 2.160422 4.220566 5.115207 4.536562 5.505091 4.286270 6.706539 2.989640 7.449181 3.169120 2.733828 2.662392 2.560112 3.109374 4.963155 4.933344 5.062106 5.911248 0.000000 4.150111 3.438834 4.057866 2.804322 3.551957 2.185030 4.944342 5.217785 1.110346 2.144549 5.730892 6.464967 5.812212 6.916623 5.538907 7.934192 4.160359 8.676630 2.593528 3.402178 3.822140 3.104173 2.536397 5.773566 5.194475 5.651151 6.074922 1.777494 0.000000 5.153332 2.052784 3.771339 4.254616 5.212817 2.823569 6.545418 6.344546 2.197759 1.102790 5.464287 6.305016 4.864056 7.271587 4.432857 8.307441 3.293835 9.406126 4.453116 5.439171 5.078349 3.158460 2.608230 7.309753 7.061178 6.432256 7.217884 3.094467 2.539045 0.000000 5.976099 2.121913 2.474051 4.749650 5.251582 3.533047 6.761314 6.953057 2.188853 1.104673 5.337575 6.494602 4.909975 7.314916 4.055384 8.573422 2.600499 9.548317 4.911149 5.168613 5.012977 3.846481 3.823405 7.384821 7.261057 7.052057 7.933999 2.488680 2.477578 1.814251 0.000000 6.409969 4.363146 3.960334 5.887595 5.222795 5.342181 6.007028 6.190797 5.389761 5.470508 1.109630 2.184806 2.183140 2.808627 2.844785 4.264437 3.541391 5.284986 6.870036 5.642759 4.117455 4.457071 6.193005 5.746502 7.040374 5.481408 7.198297 4.791911 6.436755 6.276702 5.884847 0.000000 4.803814 3.205787 3.230363 4.151804 3.631761 3.596223 4.619506 4.796041 3.715522 4.045850 1.110163 2.176863 2.183315 2.816733 2.800822 4.245547 2.772938 5.269080 5.117504 4.108644 2.566288 2.786796 4.507465 4.616046 5.618282 4.270024 5.867795 3.182435 4.759331 4.855545 4.608995 1.773922 0.000000 4.307124 4.485656 5.474127 4.486943 4.323449 4.115794 4.643099 4.077431 5.035316 5.397815 2.178038 1.110505 2.805126 2.180129 4.235641 2.797974 4.632903 4.236351 5.594913 5.247840 3.481703 3.060428 4.655725 4.626235 5.728629 3.131882 4.909556 4.940885 6.046880 5.803259 6.281502 3.097281 2.521028 0.000000 6.047305 5.373193 5.946885 6.135620 5.740300 5.707312 6.038641 5.656072 6.379695 6.537384 2.181959 1.110281 2.793704 2.180043 4.263582 2.825148 5.135170 4.264698 7.241233 6.538451 4.758070 4.631865 6.298801 5.771333 7.143273 4.649687 6.442787 6.116672 7.448845 7.033869 7.276341 2.552285 3.094574 1.776115 0.000000 5.395201 2.593429 3.959467 5.092741 5.303216 3.970289 6.217843 5.784034 4.328339 3.930816 2.183416 2.782054 1.106200 4.239429 2.177187 5.247585 2.791581 6.658488 6.047808 5.989470 4.455949 2.973918 4.331694 6.450176 7.215096 5.127653 6.729628 4.409180 5.413210 4.256060 4.695040 3.098143 2.562262 2.556445 3.074639 0.000000 6.886831 3.903771 4.504269 6.586301 6.489669 5.599003 7.315228 7.010782 5.801954 5.352671 2.178518 2.833249 1.108136 4.261222 2.172951 5.310545 3.498132 6.706957 7.584023 7.108651 5.488485 4.584174 6.073759 7.309104 8.374085 6.209362 7.949816 5.643086 6.904870 5.804221 5.904271 2.512001 3.095333 3.184936 2.599558 1.779708 0.000000 4.476475 5.557533 5.645879 4.361965 3.346153 4.649669 3.410874 3.675679 5.293699 6.130148 2.798814 2.180966 4.246728 1.111098 5.271007 2.178595 5.330015 2.793936 5.361096 4.013429 2.466530 3.945509 5.553406 2.885911 4.463008 2.976791 4.543478 4.753860 6.143592 6.837843 6.800750 3.103191 2.575152 2.546581 3.096333 4.455370 4.791778 0.000000 6.165685 6.317934 6.142760 6.053226 5.059552 6.114970 5.154806 5.365672 6.607268 7.176797 2.828009 2.182599 4.257484 1.109969 5.321221 2.181101 5.802618 2.810048 7.071889 5.617434 4.093080 5.268286 6.995236 4.501126 6.178038 4.533769 6.154704 5.994560 7.549173 7.926831 7.756949 2.598827 3.169475 3.097221 2.528408 4.781658 4.437359 1.774783 0.000000 7.546718 3.328269 2.595908 6.741851 6.476983 5.695385 7.659305 7.802635 5.210318 4.585743 2.830834 4.291078 2.202500 5.318202 1.103707 6.739836 2.128870 7.866447 7.547715 6.713625 5.505300 4.990798 6.353860 7.684487 8.596894 7.260945 8.872722 4.779802 6.196542 5.337950 4.662500 2.637875 3.106309 4.801851 4.517778 3.101714 2.554848 5.450294 5.235984 0.000000 7.440892 2.673445 3.137623 6.763307 6.902497 5.452592 8.103658 7.956545 5.084787 4.085995 3.530420 4.752608 2.182844 6.083010 1.106948 7.334875 2.139760 8.647418 7.535099 7.275679 6.043999 4.755032 5.817213 8.322649 9.029675 7.425785 8.976148 5.036778 6.055112 4.505983 4.303114 3.820483 3.828747 4.907136 4.893171 2.515884 2.456131 6.254909 6.267407 1.789862 0.000000 4.615137 6.842143 7.600290 5.269148 4.772714 5.610378 4.235235 3.620349 6.742435 7.499063 4.235890 2.801203 5.257557 2.178338 6.661275 1.109756 6.964031 2.182416 6.288742 5.731794 4.225377 4.812697 6.154563 3.832732 5.209781 2.558563 4.024945 6.552913 7.576170 7.910937 8.389280 4.781074 4.412862 2.557166 3.141527 5.113263 5.490763 2.537788 3.094565 7.055765 7.415137 0.000000 6.270930 7.486625 7.984765 6.739468 6.095831 6.882042 5.727871 5.327071 7.823447 8.387368 4.267112 2.817496 5.283443 2.178774 6.715928 1.109075 7.343969 2.181907 7.800542 6.946197 5.340434 5.956045 7.491762 5.149737 6.729939 4.272170 5.780224 7.506502 8.760485 8.881986 9.191429 4.478796 4.792022 3.123261 2.604855 5.419012 5.204159 3.093262 2.531288 6.904197 7.442979 1.774165 0.000000 6.887360 8.602577 8.544614 7.147039 6.037665 7.676616 5.432845 5.641281 8.420951 9.270951 5.326277 4.287263 6.725467 2.840335 7.889691 2.198122 8.256074 1.106325 8.064411 6.607682 5.416791 6.969706 8.493694 4.480746 6.242279 4.888222 6.032440 7.849192 9.216729 9.954675 9.926702 5.219046 5.504183 4.805003 4.488935 7.054034 6.860976 3.148191 2.621532 7.854368 8.820258 3.108820 2.551163 0.000000 5.414809 8.050607 8.193072 5.776750 4.695993 6.558290 3.820167 4.058363 7.427679 8.477129 5.307766 4.280742 6.710331 2.846147 7.849625 2.198660 7.925422 1.107239 6.608142 5.316140 4.322058 6.020308 7.337230 2.866145 4.554862 3.481573 4.366243 6.945073 8.098828 9.098690 9.191642 5.489971 5.183208 4.458068 4.824766 6.824578 7.086520 2.609750 3.179577 7.996341 8.802542 2.546499 3.108781 1.785721 0.000000 6.462491 9.079344 9.431428 7.086042 6.222194 7.740971 5.298291 5.123195 8.757183 9.673783 6.099065 4.781643 7.353312 3.540012 8.675988 2.204920 8.996520 1.105482 7.975149 6.964944 5.799531 7.069585 8.389616 4.475657 6.028190 4.356200 5.222277 8.377248 9.501221 10.200988 10.467559 6.278857 6.255115 4.922837 4.956311 7.428520 7.493878 3.813558 3.823933 8.842664 9.526904 2.533011 2.528288 1.787434 1.787216 0.000000 C15H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,12,11,13,7,9,5,6,15,8,10,4,17,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s2s9;;s11;s11;s12;s13;s14;s2s3s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038203 0.2666610 0.1791280 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= 13530 NPrTT= 66892 LenC2= 12216 LenP2D= 38300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.86D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.549617284630 -812.705020368825 -0.155403084195 -812.824981987953 -0.119961619127 -811.813413320353 1.011568667600 -812.892576248974 -1.079162928620 -812.990164696953 -0.097588447979 -812.995823930255 -0.005659233302 -812.996647231239 -0.000823300984 -812.996740553400 -0.000093322161 -812.996748290180 -0.000007736780 -812.996732837129 0.000015453052 -812.996733076382 -0.000000239253 -812.996733005457 0.000000070925 -812.996733250934 -0.000000245476 -812.996733265560 -0.000000014626 -812.996733265949 -0.000000000389 -812.996733266022 -0.000000000073 -812.996733265998 0.000000000024 -812.996733266 18 8.087865341432e+02 -4.729488203560e+03 1.690038324565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731748. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.61D+02 4.94D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.17D+01 2.61D+00. 138 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.22D-01 2.86D-02. 138 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.32D-05 4.01D-04. 56 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.16D-09 2.05D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.68D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 611 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.507 -1.618 171.922 -1.493 1.096 143.622 251.220 -6.202 264.395 -10.349 -3.543 274.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4091.900S Mon Jan 8 04:45:24 2018 -18.79984 -18.75642 -18.74669 -10.02395 -9.95309 -9.94265 -9.93556 -9.91045 -9.90234 -9.90193 -9.90049 -9.89907 -9.89175 -9.89079 -9.89071 -9.88962 -9.88921 -9.88238 -1.00088 -0.92420 -0.91880 -0.73944 -0.72917 -0.71357 -0.70650 -0.68070 -0.66659 -0.62566 -0.60859 -0.56853 -0.55353 -0.53316 -0.52274 -0.51474 -0.50940 -0.48419 -0.44788 -0.44275 -0.42948 -0.42643 -0.42079 -0.40769 -0.40688 -0.39312 -0.38746 -0.38089 -0.37250 -0.36878 -0.35983 -0.35913 -0.35271 -0.34146 -0.33866 -0.32686 -0.31975 -0.31704 -0.31039 -0.30827 -0.30375 -0.29846 -0.29174 -0.28794 -0.28361 -0.28173 -0.28104 -0.27536 -0.26750 -0.25830 -0.25132 -0.22131 -0.18931 -0.04375 0.04069 0.04860 0.05750 0.06648 0.07828 0.08501 0.09118 0.09729 0.10634 0.10999 0.11225 0.11835 0.12465 0.12669 0.13187 0.13918 0.14552 0.14914 0.15262 0.15407 0.15920 0.16030 0.16605 0.16881 0.17227 0.17446 0.17797 0.17955 0.18391 0.19106 0.19373 0.19735 0.20150 0.20400 0.20823 0.21395 0.21888 0.21958 0.22373 0.23456 0.23499 0.24356 0.24599 0.25005 0.25541 0.25695 0.26353 0.28369 0.28879 0.29335 0.29549 0.30611 0.31092 0.31680 0.31893 0.33146 0.33652 0.34378 0.34862 0.35667 0.36015 0.36975 0.37524 0.38285 0.38482 0.39557 0.39665 0.40238 0.40848 0.42326 0.42609 0.43135 0.43850 0.44427 0.45778 0.46223 0.46628 0.47574 0.47990 0.48932 0.49829 0.50978 0.51417 0.52666 0.54696 0.55308 0.56610 0.57579 0.59261 0.60218 0.66750 0.71320 0.72936 0.75911 0.79344 0.82806 0.83589 0.84610 0.85362 0.87900 0.88703 0.89821 0.90911 0.92498 0.93066 0.94456 0.95444 0.95982 0.98078 0.99467 1.00306 1.01143 1.01645 1.03453 1.04338 1.05540 1.06660 1.08297 1.08528 1.09029 1.10409 1.11898 1.13109 1.13458 1.14992 1.15500 1.17273 1.17831 1.18115 1.19495 1.20042 1.22423 1.23176 1.23521 1.26171 1.28470 1.30366 1.35634 1.36136 1.38866 1.39474 1.49524 1.52423 1.69419 1.74584 1.77460 22.40264 22.44779 22.50761 22.52232 22.55968 22.57960 22.60371 22.61209 22.63861 22.64181 22.66016 22.66479 22.67744 22.68386 22.69194 41.51839 41.54477 41.56737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270300 -0.262812 -0.245147 -0.014462 -0.475751 -0.388103 -0.458306 -0.304229 -0.408439 -0.321980 -0.368551 -0.362926 -0.385699 -0.350131 -0.503325 -0.357338 0.258405 -0.694324 0.197610 0.237440 0.214254 0.217523 0.215848 0.219838 0.227279 0.193460 0.219666 0.255543 0.201645 0.218989 0.236103 0.197745 0.195771 0.190733 0.186209 0.223988 0.204525 0.180954 0.193624 0.227860 0.232340 0.192488 0.198102 0.211934 0.203976 0.217974 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 O O O C C C C C C C C C C C C C C C -0.270300 -0.262812 -0.245147 0.183148 -0.024057 0.045267 -0.011189 0.108896 0.048749 0.133112 0.024964 0.014016 0.042813 0.024447 -0.043125 0.033252 0.258405 -0.060440 0.00000 4.10196099e-01 -2.01587889e-01 5.09632455e-02 1.89506751e+02 -1.61849898e+00 1.71921990e+02 -1.49266312e+00 1.09566890e+00 1.43621990e+02 -21.3622 -6.0348 -0.0010 -0.0010 -0.0008 6.7639 7.6811 28.9779 34.4273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8761 28.8854 34.2403 40.5799 42.5028 52.4839 61.0183 74.9763 88.7553 104.6288 107.8007 130.5284 141.3004 165.1943 204.1701 219.8740 227.1789 230.8751 245.8442 294.2458 332.0149 361.5478 388.2823 405.8011 430.4580 474.9330 506.2345 567.3478 595.7570 643.9555 655.5802 719.7261 733.7395 738.4899 779.4657 793.6486 810.5990 849.1726 854.4686 859.6725 862.3225 886.8902 894.4695 903.3918 917.7618 925.9797 968.5117 992.3100 995.5385 1011.2111 1026.5750 1029.8211 1038.5069 1049.2211 1063.8684 1079.3106 1086.3044 1100.0426 1111.0490 1114.3526 1130.9423 1155.8427 1165.6014 1171.6375 1196.3823 1199.5871 1211.2346 1225.6741 1235.5910 1244.6388 1247.2678 1271.8193 1280.3124 1284.7190 1285.6712 1289.4555 1291.1112 1296.8191 1308.9509 1315.0439 1320.2515 1334.1250 1337.5176 1352.0476 1352.7583 1357.2029 1361.4179 1365.7287 1385.9635 1448.2978 1449.0846 1457.2838 1458.3406 1459.9910 1462.0580 1464.7008 1467.5888 1472.2996 1475.3349 1477.8157 1480.5394 1487.6375 1490.1697 1636.6074 2948.8347 2950.2083 2951.5254 2957.6243 2958.8163 2965.6869 2969.2633 2974.6208 2984.1896 2985.6134 2989.7300 2992.8058 2996.5065 3004.9116 3008.1696 3013.8449 3020.9213 3031.3578 3033.7028 3051.7784 3058.7680 3060.4926 3063.9219 3070.6454 3071.5738 3081.3951 3084.1959 3099.2354 2.8728 3.8294 3.0934 3.3092 3.3502 3.5994 2.6804 3.2482 3.8442 3.2236 1.7046 2.9099 2.9716 2.4041 2.4467 4.4714 1.1566 1.7684 2.9619 2.7895 3.0129 2.8663 2.9732 2.7671 3.0360 2.8712 2.7625 2.1074 3.4569 3.8589 2.4443 1.0781 1.2851 2.2433 1.4143 1.4846 2.8981 2.0214 2.4006 2.3752 1.6166 1.5941 1.7367 1.9355 2.2356 1.9986 1.5485 2.6460 1.7888 3.3885 2.3086 1.8585 2.2402 2.2027 2.3583 2.2927 2.5090 2.0991 1.8427 2.2022 1.8518 1.6974 1.4773 1.9840 1.5164 1.4660 1.8337 1.3309 1.1938 1.3714 1.3228 1.2255 1.1242 1.1731 1.1329 1.2320 1.2215 1.1616 1.2207 1.3419 1.3016 1.4008 1.2977 1.4717 1.5243 1.4933 1.4232 1.5321 1.2163 1.0973 1.0890 1.0737 1.0823 1.0781 1.0789 1.0825 1.0895 1.0756 1.0439 1.0901 1.0819 1.0913 1.0916 9.5754 1.0588 1.0687 1.0590 1.0845 1.0595 1.0599 1.0366 1.0627 1.0917 1.0653 1.0604 1.0639 1.0982 1.0619 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