Gaussian 09 GINC-KIMIK2065 CBGUSER 000231451 EM64L-G09RevD.01 3-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 340.19909999999976 0 1 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24429.inp" -scrdir="/scratch/" chk=000231451.chk nprocshared=4 mem=3GB #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 000231451 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 12 13 14 15 16 17 18 19 19 20 21 21 22 23 23 24 24 24 25 25 25 26 26 26 9 23 11 23 12 24 15 25 16 26 13 35 18 12 13 18 11 14 14 19 21 20 17 15 27 16 17 28 22 20 29 30 22 31 32 33 34 36 37 38 39 40 41 42 43 44 1.3894 1.4656 1.3884 1.4661 1.3804 1.4545 1.3928 1.4592 1.3588 1.4543 1.3621 1.0119 1.2161 1.4162 1.4031 1.4898 1.4274 1.3747 1.4224 1.3993 1.4718 1.3769 1.3957 1.4165 1.0871 1.408 1.4095 1.09 1.4867 1.413 1.0911 1.0863 1.3398 1.0997 1.0917 1.0978 1.0979 1.0994 1.0961 1.093 1.093 1.0936 1.095 1.0935 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 12 15 16 13 12 12 13 1 1 11 14 14 19 2 2 9 3 3 8 6 6 8 9 9 10 4 4 13 5 5 15 12 12 16 7 7 8 10 10 20 11 11 19 10 10 22 18 18 21 1 1 1 2 2 33 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 23 24 25 26 35 13 18 18 11 14 14 19 21 21 9 20 20 8 17 17 8 15 15 10 27 27 13 16 16 15 17 17 16 28 28 8 22 22 20 29 29 19 30 30 22 31 31 21 32 32 2 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 106.0385 106.0199 116.5417 112.7393 118.7858 110.3349 116.2992 123.438 120.236 109.8732 127.8242 122.3026 121.3279 119.6809 118.9902 109.9528 128.0721 121.9748 122.6752 114.4934 122.4004 118.2082 119.0966 122.6947 116.1118 122.3324 121.5533 116.0398 124.6878 119.1232 127.8304 112.9442 119.2254 120.0855 120.0245 119.8844 122.4624 122.1097 115.4279 122.1657 119.685 118.1476 116.1145 122.2948 121.5905 124.0212 115.4625 120.5143 121.0415 115.9985 122.9547 108.1154 107.8789 107.8952 107.8654 107.8612 116.9421 111.8026 101.9306 108.1749 111.0609 111.7283 111.7217 110.5392 110.0116 102.1941 110.6499 111.69 111.4727 108.8425 101.7716 111.093 111.7844 111.1592 111.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 9 23 23 11 11 11 24 24 12 12 12 25 25 15 15 15 26 26 16 16 16 35 35 13 13 18 18 12 12 18 18 12 12 13 13 1 1 14 14 1 1 11 11 19 19 21 21 14 14 21 21 14 14 19 19 2 2 9 9 3 3 8 8 6 6 8 8 4 4 13 13 5 5 15 15 7 7 8 8 10 10 29 29 10 10 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 9 9 23 23 23 11 11 23 23 23 12 12 24 24 24 15 15 25 25 25 16 16 26 26 26 13 13 12 12 12 12 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 22 22 22 22 11 14 2 33 34 9 20 1 33 34 8 17 36 37 38 13 16 39 40 41 15 17 42 43 44 8 15 3 17 3 17 6 15 6 15 7 22 7 22 2 20 2 20 10 27 10 27 9 27 9 27 20 29 20 29 22 31 22 31 19 30 19 30 16 28 16 28 4 16 4 16 5 17 5 17 12 28 12 28 21 32 21 32 11 30 11 30 18 32 18 32 0.0697 -179.9748 -0.1237 -116.5274 116.2836 -0.0896 179.728 0.1314 116.5438 -116.2981 72.7202 -114.6544 -48.2135 -166.9062 75.2216 -91.6115 92.8858 58.3191 -64.1774 177.315 5.8245 -174.1244 -79.4233 162.434 43.2889 174.608 -5.1304 174.1937 2.1456 -3.9227 -175.9708 -178.7472 0.9811 -0.5666 179.1618 -58.7668 121.2384 123.1877 -56.8071 0.013 -179.8177 -179.9455 0.2238 179.8854 0.4431 -0.164 -179.6064 -0.2424 179.2047 -179.8553 -0.4082 0.6155 -179.8817 -179.769 -0.2662 -39.4683 141.0505 140.9098 -38.5714 -179.6695 0.2063 0.1284 -179.9959 -174.6095 4.5282 -1.9614 177.1763 -0.2764 175.491 179.9976 -4.2351 -0.2216 179.7245 -175.5957 4.3503 178.5651 -0.5738 -1.3887 179.4725 16.3835 -162.8066 -163.6217 17.1882 -0.5381 179.5852 179.9518 0.0751 179.7662 -1.1013 -0.7775 178.355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14449 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00500 0.00593 0.00771 0.00928 0.01016 0.01080 0.01207 0.01352 0.01694 0.01797 0.01802 0.01911 0.01955 0.01964 0.01986 0.02001 0.02016 0.02019 0.02036 0.02048 0.02058 0.02072 0.02126 0.02150 0.02189 0.02244 0.02455 0.02840 0.03044 0.03256 0.03667 0.04582 0.07349 0.09810 0.10121 0.10145 0.10194 0.10623 0.10700 0.10782 0.11546 0.11811 0.15522 0.15726 0.15871 0.15895 0.15972 0.15996 0.16000 0.16001 0.16004 0.16016 0.16063 0.16081 0.16117 0.16222 0.16965 0.17060 0.21216 0.22034 0.22423 0.22992 0.23490 0.23782 0.24097 0.24347 0.24603 0.24656 0.24930 0.24970 0.25004 0.25008 0.25109 0.25188 0.26759 0.27202 0.31042 0.32462 0.33341 0.33715 0.33893 0.33901 0.33924 0.33957 0.34057 0.34131 0.34209 0.34257 0.34376 0.34423 0.34471 0.34505 0.34653 0.34690 0.34812 0.35143 0.35240 0.35458 0.35564 0.35773 0.37398 0.37701 0.38238 0.38457 0.39909 0.40607 0.41559 0.42347 0.43203 0.44332 0.45011 0.45514 0.45678 0.46225 0.46442 0.47261 0.48062 0.48735 0.49227 0.50473 0.51597 0.56463 0.57080 0.58922 0.90016 RFO step: Lambda=-8.58468412D-08. 1 2 3 0.00182259 0.00000147 0.00000000 0.00000076 0.00000006 0.00000006 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 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 2.67976 2.80643 2.66745 2.81741 2.65977 2.79738 2.69249 2.81369 2.66577 2.80387 2.64525 1.88913 2.41140 2.70777 2.68529 2.84691 2.67534 2.62476 2.71451 2.69632 2.76548 2.63997 2.66831 2.68239 2.06420 2.67196 2.66460 2.06542 2.79840 2.67853 2.07019 2.06440 2.59293 2.07873 2.06655 2.08505 2.08514 2.08492 2.07996 2.09440 2.08924 2.08529 2.07945 2.08779 2.07925 2.08971 1.84695 1.84400 2.02263 1.98763 2.00688 1.86045 2.03742 2.11144 2.13380 1.92276 2.22359 2.13684 2.08375 2.13507 2.06437 1.93155 2.22840 2.12323 2.10287 2.05016 2.12327 2.10690 2.04948 2.12559 2.04906 2.11214 2.12198 2.01446 2.17203 2.09640 2.13053 2.07212 2.07966 2.10224 2.09384 2.08607 2.09508 2.12867 2.05918 2.13792 2.06912 2.07615 2.03558 2.12046 2.12715 2.22485 2.03403 2.02431 2.10675 2.04336 2.13308 1.87951 1.90553 1.90556 1.89899 1.89910 1.97292 1.90635 1.83618 1.93013 1.92986 1.93965 1.91907 1.92296 1.92095 1.84181 1.91699 1.92793 1.93212 1.94099 1.83733 1.91678 1.93137 1.91669 1.91940 0.00236 -3.14047 -0.00331 -2.06241 2.05594 -0.00164 3.14129 0.00304 2.06636 -2.06037 1.70451 -1.56079 -1.17664 3.03459 0.96328 -2.03903 1.12862 1.06115 -1.05542 -3.14069 1.07689 -2.10980 -0.99246 -3.08484 1.13279 -3.13170 -0.04205 3.01973 0.00712 -0.15595 3.11462 3.12155 0.03420 0.01452 -3.07283 -0.70988 2.40802 2.39571 -0.76958 -0.00046 3.13989 -3.14089 -0.00053 -3.14011 -0.00317 0.00011 3.13704 0.00064 -3.13627 3.14059 0.00368 -0.00102 3.14109 -3.14104 0.00108 0.02280 -3.11950 -3.12042 0.02046 3.14030 -0.00115 0.00017 -3.14127 -3.03173 0.06068 -0.01538 3.07703 0.00978 3.12653 3.09884 -0.06760 -0.01466 -3.11098 -3.12905 0.05782 -3.11520 0.07535 -0.01736 -3.10999 0.02904 -3.11212 -3.08837 0.05365 0.00060 -3.14114 -3.14152 -0.00007 3.12916 -0.01289 -0.01173 3.12941 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00025 -0.00017 -0.00008 -0.00013 0.00011 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00007 -0.00007 0.00008 -0.00014 0.00006 0.00011 0.00003 -0.00014 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00007 -0.00003 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00006 -0.00004 -0.00006 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00013 0.00014 -0.00002 -0.00011 -0.00010 -0.00003 0.00039 0.00032 -0.00061 -0.00061 -0.00062 -0.00038 -0.00033 0.00061 0.00060 0.00061 -0.00155 -0.00161 0.00079 0.00086 0.00092 -0.00038 -0.00033 0.00028 0.00025 0.00027 -0.00042 -0.00061 -0.00012 -0.00014 -0.00017 -0.00022 -0.00025 0.00011 0.00018 0.00071 0.00077 -0.00023 -0.00020 -0.00084 -0.00081 -0.00050 -0.00055 0.00013 0.00008 0.00000 -0.00005 0.00006 0.00001 0.00008 0.00015 0.00000 0.00007 -0.00001 -0.00008 -0.00006 -0.00013 0.00000 0.00001 0.00005 0.00006 0.00016 0.00018 0.00010 0.00013 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00003 0.00019 0.00013 0.00015 0.00009 -0.00021 -0.00002 -0.00015 0.00004 0.00012 0.00005 -0.00006 -0.00013 0.00027 0.00038 0.00032 0.00043 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00004 0.00005 -0.00006 0.00003 -0.00002 0.00011 0.00002 -0.00010 0.00003 0.00014 -0.00002 -0.00004 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00001 0.00001 0.00004 -0.00003 0.00006 -0.00001 0.00011 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00006 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00021 0.00010 0.00002 -0.00012 0.00007 0.00008 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00018 -0.00013 -0.00005 -0.00004 0.00012 -0.00008 -0.00001 0.00001 0.00001 -0.00007 -0.00003 0.00010 -0.00014 0.00021 -0.00007 0.00004 -0.00015 0.00012 0.00017 0.00003 -0.00021 0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00007 0.00007 0.00007 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00010 0.00008 -0.00005 -0.00014 0.00000 0.00044 0.00035 -0.00070 -0.00069 -0.00070 -0.00045 -0.00034 0.00070 0.00070 0.00072 -0.00146 -0.00145 0.00054 0.00050 0.00055 -0.00112 -0.00084 0.00065 0.00064 0.00063 0.00001 -0.00013 -0.00096 -0.00098 -0.00108 0.00016 0.00020 0.00021 0.00021 0.00093 0.00093 -0.00011 -0.00015 -0.00084 -0.00089 -0.00078 -0.00114 -0.00002 -0.00037 0.00001 -0.00009 0.00009 -0.00001 0.00006 0.00001 -0.00003 -0.00009 0.00007 0.00013 0.00005 0.00011 -0.00007 -0.00004 -0.00005 -0.00002 0.00054 0.00056 0.00052 0.00055 -0.00011 -0.00007 0.00001 0.00005 -0.00016 0.00009 -0.00013 0.00012 0.00024 -0.00003 0.00028 0.00001 -0.00036 -0.00022 -0.00006 0.00007 0.00013 -0.00011 -0.00001 -0.00025 0.00066 0.00065 0.00102 0.00100 0.00003 -0.00001 -0.00001 -0.00005 0.00008 0.00009 0.00006 0.00007 2.67979 2.80641 2.66756 2.81743 2.65967 2.79741 2.69263 2.81367 2.66573 2.80386 2.64520 1.88915 2.41138 2.70776 2.68530 2.84697 2.67533 2.62477 2.71455 2.69630 2.76554 2.63996 2.66842 2.68238 2.06419 2.67200 2.66459 2.06541 2.79841 2.67859 2.07019 2.06440 2.59295 2.07871 2.06655 2.08504 2.08516 2.08489 2.07995 2.09442 2.08926 2.08527 2.07945 2.08781 2.07924 2.08971 1.84698 1.84401 2.02284 1.98773 2.00690 1.86034 2.03749 2.11152 2.13367 1.92276 2.22358 2.13684 2.08375 2.13509 2.06434 1.93153 2.22840 2.12326 2.10306 2.05003 2.12322 2.10687 2.04960 2.12551 2.04904 2.11215 2.12198 2.01439 2.17200 2.09650 2.13039 2.07233 2.07959 2.10227 2.09370 2.08619 2.09526 2.12870 2.05897 2.13793 2.06916 2.07609 2.03555 2.12048 2.12716 2.22485 2.03396 2.02438 2.10682 2.04334 2.13302 1.87950 1.90554 1.90555 1.89899 1.89910 1.97292 1.90642 1.83616 1.93008 1.92987 1.93964 1.91906 1.92298 1.92094 1.84180 1.91700 1.92790 1.93214 1.94101 1.83743 1.91686 1.93132 1.91654 1.91940 0.00279 -3.14012 -0.00401 -2.06311 2.05523 -0.00209 3.14095 0.00375 2.06707 -2.05965 1.70305 -1.56224 -1.17610 3.03509 0.96383 -2.04015 1.12778 1.06180 -1.05477 -3.14006 1.07690 -2.10992 -0.99342 -3.08582 1.13171 -3.13154 -0.04185 3.01994 0.00732 -0.15502 3.11554 3.12144 0.03404 0.01368 -3.07372 -0.71066 2.40688 2.39570 -0.76995 -0.00045 3.13980 -3.14080 -0.00054 -3.14004 -0.00316 0.00007 3.13696 0.00071 -3.13614 3.14064 0.00379 -0.00110 3.14106 -3.14109 0.00106 0.02334 -3.11894 -3.11990 0.02101 3.14020 -0.00121 0.00019 -3.14122 -3.03189 0.06077 -0.01551 3.07715 0.01002 3.12650 3.09912 -0.06758 -0.01502 -3.11120 -3.12911 0.05789 -3.11507 0.07524 -0.01737 -3.11024 0.02969 -3.11148 -3.08736 0.05466 0.00063 -3.14115 -3.14153 -0.00012 3.12924 -0.01280 -0.01167 3.12948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.007694 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766716e-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 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 12 13 14 15 16 17 18 19 19 20 21 21 22 23 23 24 24 24 25 25 25 26 26 26 9 23 11 23 12 24 15 25 16 26 13 35 18 12 13 18 11 14 14 19 21 20 17 15 27 16 17 28 22 20 29 30 22 31 32 33 34 36 37 38 39 40 41 42 43 44 1.4181 1.4851 1.4116 1.4909 1.4075 1.4803 1.4248 1.4889 1.4107 1.4837 1.3998 0.9997 1.2761 1.4329 1.421 1.5065 1.4157 1.389 1.4365 1.4268 1.4634 1.397 1.412 1.4195 1.0923 1.4139 1.41 1.093 1.4808 1.4174 1.0955 1.0924 1.3721 1.1 1.0936 1.1034 1.1034 1.1033 1.1007 1.1083 1.1056 1.1035 1.1004 1.1048 1.1003 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 12 15 16 13 12 12 13 1 1 11 14 14 19 2 2 9 3 3 8 6 6 8 9 9 10 4 4 13 5 5 15 12 12 16 7 7 8 10 10 20 11 11 19 10 10 22 18 18 21 1 1 1 2 2 33 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 23 24 25 26 35 13 18 18 11 14 14 19 21 21 9 20 20 8 17 17 8 15 15 10 27 27 13 16 16 15 17 17 16 28 28 8 22 22 20 29 29 19 30 30 22 31 31 21 32 32 2 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 105.8224 105.6534 115.8879 113.8826 114.9855 106.596 116.7356 120.9764 122.2578 110.1661 127.4022 122.4317 119.39 122.3305 118.2795 110.6697 127.678 121.6522 120.4858 117.4654 121.6546 120.7167 117.4268 121.7871 117.4023 121.0167 121.5804 115.4203 124.4479 120.1151 122.0706 118.7238 119.156 120.4492 119.9684 119.523 120.0395 121.9636 117.9824 122.4938 118.5518 118.9544 116.6301 121.4934 121.8765 127.4746 116.5412 115.9843 120.7078 117.0759 122.2163 107.688 109.1787 109.1803 108.8041 108.8101 113.0398 109.2257 105.2056 110.5881 110.5727 111.1338 109.9544 110.1777 110.0626 105.5278 109.8357 110.4623 110.7022 111.2104 105.2714 109.8234 110.6591 109.8181 109.9738 -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 = -0.0001|-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 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 23 23 9 9 9 23 23 11 11 11 24 24 12 12 12 25 25 15 15 15 26 26 16 16 16 35 35 13 13 18 18 12 12 18 18 12 12 13 13 1 1 14 14 1 1 11 11 19 19 21 21 14 14 21 21 14 14 19 19 2 2 9 9 3 3 8 8 6 6 8 8 4 4 13 13 5 5 15 15 7 7 8 8 10 10 29 29 10 10 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 9 9 23 23 23 11 11 23 23 23 12 12 24 24 24 15 15 25 25 25 16 16 26 26 26 13 13 12 12 12 12 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 22 22 22 11 14 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-0.7386 -0.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373546 0.000000 8.589171 10.010783 0.000000 8.803331 10.367650 5.561425 0.000000 10.144786 11.987407 4.635218 3.034962 0.000000 7.105133 8.290417 4.819897 2.691007 4.871491 0.000000 7.672558 8.443756 3.188138 5.804241 6.460497 3.727283 0.000000 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AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402871 0.000000 9.392289 10.476990 0.000000 8.773425 10.710512 5.639452 0.000000 10.875157 12.702988 4.834949 2.969021 0.000000 6.662547 8.333010 4.912076 2.676231 4.880488 0.000000 7.792397 8.523166 2.896551 5.965297 6.497835 4.044555 0.000000 7.734684 9.090837 2.465873 3.734558 4.288776 2.451679 2.413015 0.000000 1.418069 2.325413 8.403310 8.417967 10.380290 6.066873 6.600547 6.861331 0.000000 3.774242 4.207366 6.422717 7.497423 9.114355 4.929025 4.318909 5.102792 2.414361 0.000000 2.323665 1.411553 9.132776 9.651562 11.542211 7.184286 7.118513 7.784156 1.415728 2.810467 0.000000 8.944391 10.270944 1.407490 4.235742 3.725952 3.727888 2.996919 1.432892 8.068670 6.256783 8.955789 0.000000 7.587076 9.208428 3.728328 2.404418 3.760104 1.399804 3.611921 1.420993 6.911986 5.516743 7.992560 2.429898 0.000000 2.516524 3.644825 7.061476 7.234194 9.094126 4.816157 5.284308 5.476731 1.388964 1.436456 2.458178 6.694015 5.580845 0.000000 8.662840 10.439809 4.217431 1.424804 2.471297 2.409309 4.808839 2.481754 8.122605 6.884634 9.275809 2.814607 1.419460 6.833349 0.000000 9.727065 11.448621 3.709419 2.511655 1.410665 3.711033 5.125065 2.878628 9.135086 7.753255 10.247218 2.449485 2.455218 7.815622 1.413938 0.000000 9.850069 11.366954 2.409984 3.773442 2.426948 4.212729 4.368091 2.484061 9.106149 7.474990 10.098076 1.412011 2.813995 7.749427 2.435176 1.410045 0.000000 6.984741 8.027588 2.929887 4.963573 5.794331 2.940983 1.276060 1.506522 5.923615 3.878098 6.661981 2.558294 2.563982 4.546959 3.870836 4.384630 3.862029 0.000000 4.179130 3.750502 7.367706 8.870746 10.432634 6.262296 5.090813 6.303109 2.775946 1.426833 2.394957 7.380958 6.834042 2.472030 8.225962 9.051191 8.671339 4.946476 0.000000 3.648225 2.520858 8.704842 9.887258 11.600146 7.303264 6.499218 7.578838 2.455943 2.493559 1.397010 8.687102 7.994349 2.893767 9.356350 10.244401 9.938258 6.284488 1.417416 0.000000 5.047794 5.670793 5.071386 6.643113 8.007039 4.107514 2.858894 3.826106 3.777500 1.463429 4.272310 4.935839 4.450602 2.540375 5.852471 6.611420 6.217336 2.480089 2.481132 3.804650 0.000000 5.507121 6.595023 4.174067 5.328316 6.653418 2.911148 2.412867 2.560473 4.450368 2.543168 5.254965 3.773964 3.107588 3.069111 4.495051 5.266288 4.966326 1.480848 3.787709 5.025243 1.372119 0.000000 1.485097 1.490909 10.647752 10.238924 12.346254 8.072876 8.915628 9.088084 2.316213 4.676322 2.313212 10.289875 9.010086 3.677382 10.121581 11.179926 11.252709 8.224242 4.650347 3.684404 6.082189 6.745607 0.000000 10.408029 11.296487 1.480310 6.495938 5.569950 5.754952 3.058020 3.386646 9.313612 7.141347 9.910330 2.447800 4.635473 7.973615 5.105717 4.554518 3.259930 3.605238 7.921495 9.313623 5.714362 5.000989 11.605248 0.000000 10.011954 11.892912 6.424359 1.488940 3.182363 3.705307 6.732779 4.686356 9.634718 8.631130 10.824298 5.040389 3.467856 8.452880 2.442295 3.138292 4.419263 5.906891 9.953162 11.001499 7.712024 6.439920 11.452624 7.025133 0.000000 10.790929 12.789147 5.830308 3.127200 1.483742 5.316785 7.469796 5.117796 10.477772 9.517945 11.730790 4.723416 4.395966 9.283307 3.080610 2.441237 3.523676 6.595741 10.894496 11.953823 8.572024 7.204836 12.272134 6.772449 3.544838 0.000000 2.819607 4.488916 6.686367 6.297281 8.227881 4.033213 5.204613 4.916485 2.164716 2.213600 3.448380 6.150156 4.824611 1.092328 5.982127 7.006056 7.073635 4.254155 3.473094 3.985947 2.807875 2.812867 4.209243 7.714132 7.564791 8.324658 0.000000 10.773960 12.254663 2.625390 4.671410 2.643370 5.304658 5.073434 3.468862 10.019960 8.352637 10.981190 2.174896 3.905864 8.671791 3.425358 2.168335 1.092972 4.732145 9.500505 10.780388 7.077179 5.884332 12.162650 3.282658 5.186066 3.729833 8.021899 0.000000 5.273863 4.670778 7.197342 9.256746 10.634763 6.646442 4.796023 6.388911 3.871310 2.174887 3.390823 7.364459 7.088993 3.457186 8.500146 9.230580 8.720021 4.931585 1.095495 2.170855 2.663847 4.035188 5.687850 7.565391 10.266186 11.226188 4.373439 9.493506 0.000000 4.500078 2.836556 9.488129 10.923233 12.593302 8.313826 7.217760 8.499158 3.451486 3.487685 2.177055 9.565263 8.983325 3.986173 10.362808 11.222825 10.855601 7.143689 2.199525 1.092435 4.680373 5.969686 4.229099 9.999127 12.007319 12.989715 5.078301 11.669391 2.524853 0.000000 5.949746 6.241444 4.972355 7.266850 8.404733 4.782948 2.471978 4.119845 4.602963 2.188675 4.831374 5.064934 4.966845 3.499389 6.362981 6.994239 6.432043 2.625751 2.645121 4.062100 1.100015 2.101264 6.849419 5.354999 8.227647 9.117982 3.890291 7.213580 2.354386 4.746139 0.000000 5.025954 6.478608 4.619858 4.740190 6.324789 2.399862 3.357367 2.709741 4.196738 2.855303 5.244131 3.978473 2.803938 2.834051 4.092655 5.007324 4.954314 2.205229 4.253943 5.305007 2.162987 1.093573 6.386380 5.636853 5.978044 6.675216 2.208419 5.924327 4.729461 6.334575 3.098814 0.000000 2.121212 2.121487 11.385814 10.548197 12.834589 8.424244 9.547978 9.672046 3.046557 5.360368 3.041369 10.937667 9.476274 4.345231 10.556833 11.696056 11.865630 8.841031 5.333680 4.349254 6.741675 7.369605 1.103363 12.316788 11.686525 12.741159 4.800887 12.817564 6.350817 4.817527 7.510735 6.973818 0.000000 2.121265 2.121597 11.075519 10.796428 12.780324 8.743622 9.546350 9.643901 3.043935 5.357058 3.038996 10.769034 9.595328 4.342183 10.657275 11.649463 11.698104 8.830613 5.330834 4.346824 6.738535 7.360589 1.103407 12.100998 12.073466 12.621747 4.799660 12.560529 6.348017 4.815572 7.512799 6.961715 1.840617 0.000000 7.010476 8.837252 5.654174 2.063021 4.722067 0.999685 5.011621 3.250324 6.589428 5.727108 7.779499 4.367649 1.938608 5.434967 2.359011 3.769597 4.572162 3.922144 7.072157 8.023777 5.031625 3.865498 8.436814 6.509709 3.057100 4.986936 4.562504 5.642266 7.523676 9.051506 5.749821 3.224863 8.701166 9.098076 0.000000 10.024541 10.789865 2.117586 6.537056 6.061866 5.455922 2.328041 3.273192 8.865015 6.597818 9.385172 2.778117 4.529200 7.535432 5.213088 4.931939 3.806398 3.153306 7.299453 8.712501 5.145955 4.563911 11.177392 1.103290 7.022563 7.293443 7.363657 4.071368 6.875720 9.360491 4.669654 5.330943 11.841951 11.750229 6.270876 0.000000 10.853378 11.600844 2.063367 7.497827 6.422317 6.697416 3.659252 4.282606 9.722315 7.527532 10.223890 3.329741 5.595710 8.431578 6.087849 5.468743 4.104275 4.319770 8.182639 9.552209 6.153939 5.601363 11.986442 1.100669 8.079895 7.562425 8.257324 3.943231 7.748510 10.166369 5.698487 6.292748 12.760063 12.424399 7.486427 1.811673 0.000000 11.235377 12.232613 2.138578 6.385933 5.109539 6.062214 3.903199 3.819561 10.188242 8.059054 10.849256 2.711653 4.855179 8.824100 5.045996 4.300537 3.060456 4.343729 8.898162 10.294886 6.617483 5.790943 12.480595 1.108308 6.716638 6.421335 8.482204 2.879680 8.565703 11.004822 6.307112 6.330270 13.154348 12.993708 6.698613 1.824100 1.808989 0.000000 10.033318 11.764138 6.315511 2.138895 3.780278 3.557197 6.288506 4.526822 9.547273 8.384984 10.651143 4.977683 3.420059 8.343404 2.728284 3.491538 4.559372 5.598772 9.635305 10.723963 7.408897 6.214293 11.435952 6.729796 1.105581 4.440447 7.548814 5.372497 9.868504 11.686481 7.823880 5.899943 11.646019 12.133412 3.049491 6.579556 7.818908 6.421877 0.000000 10.885496 12.767292 6.381727 2.135860 2.500105 4.514648 7.113409 5.017169 10.479519 9.377849 11.666877 5.058873 3.974618 9.257836 2.723116 2.888715 4.172400 6.366338 10.701182 11.801170 8.372608 7.061263 12.342897 6.924487 1.103488 2.965326 8.367511 4.743783 10.963453 12.803357 8.828184 6.654226 12.629294 12.922798 3.981575 7.060384 7.947344 6.470169 1.807745 0.000000 10.153129 12.123352 7.454410 2.074860 4.021591 4.250578 7.637547 5.600131 9.911328 9.139538 11.142072 6.056721 4.284910 8.820662 3.339959 4.115634 5.446927 6.748983 10.471666 11.429231 8.349966 7.113662 11.577005 8.101847 1.100397 4.058169 7.894265 6.205412 10.863987 12.449075 8.943212 6.545156 11.724645 12.197507 3.418622 8.075118 9.154800 7.814806 1.812123 1.813029 0.000000 10.142880 12.220221 6.236534 2.421524 2.146679 4.775565 7.488483 5.084348 9.920583 9.136222 11.218030 5.001393 4.108777 8.779725 2.814107 2.720831 3.998631 6.502138 10.541800 11.532812 8.296254 6.934657 11.626232 7.235593 2.965008 1.104808 7.775633 4.450948 10.954026 12.590832 8.935173 6.288006 12.025895 12.000607 4.286412 7.624970 8.089635 6.978373 3.976020 2.663292 3.281869 0.000000 11.837228 13.864429 6.692883 3.934758 2.066914 6.305309 8.439568 6.125725 11.555034 10.608666 12.817474 5.642496 5.406915 10.369432 4.040463 3.329519 4.347774 7.619812 11.984166 13.047548 9.648595 8.279501 13.319334 7.525738 4.014337 1.100293 9.401897 4.370890 12.303897 14.083640 10.171175 7.762515 13.765668 13.662012 5.909197 8.088701 8.295047 7.052038 4.931375 3.229555 4.398605 1.813561 0.000000 10.559677 12.545742 5.604356 3.770878 2.130068 5.588462 7.458455 5.143402 10.261497 9.348736 11.506490 4.651726 4.608316 9.093887 3.488786 2.759328 3.523025 6.565181 10.712465 11.744686 8.445435 7.108156 12.024273 6.686951 4.470785 1.105828 8.147027 3.612549 11.060136 12.775550 9.009416 6.564926 12.565967 12.289835 5.378705 7.305506 7.362538 6.439724 5.329931 4.000079 4.997101 1.808832 1.806862 0.000000 0.3550964 0.0795699 0.0688601 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= 282 282 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14158 LenP2D= 43402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.94D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1259.34249854075 -1259.36865072083 -0.026152180080 -1259.59561673611 -0.226966015282 -1259.64537215414 -0.049755418025 -1259.69052680487 -0.045154650732 -1259.69488828615 -0.004361481281 -1259.69545926414 -0.000570977996 -1259.69553573586 -0.000076471714 -1259.69554877834 -0.000013042481 -1259.69548433140 0.000064446935 -1259.69549127314 -0.000006941737 -1259.69548842400 0.000002849144 -1259.69549178147 -0.000003357476 -1259.69549187721 -0.000000095739 -1259.69549187869 -0.000000001481 -1259.69549187881 -0.000000000120 -1259.69549187879 0.000000000021 -1259.69549187883 -0.000000000034 -1259.69549188 18 1.255384703438e+03 -7.394679703181e+03 2.655629904996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32306100e-01 1.62564106e+00 1.04742034e+00 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005207779 0.011549779 -0.009912032 0.015285873 0.000168214 0.006233797 0.011242940 0.001904942 -0.008227896 0.006232374 0.014717545 0.005898560 -0.012816095 0.006575899 -0.006691166 0.009747751 0.018455910 0.033359747 0.000486406 -0.079011061 0.011106378 -0.005218160 0.002852281 0.000769361 0.009494089 -0.008795036 0.010941347 -0.014934940 -0.004125574 -0.006515221 -0.014133164 0.005758159 -0.009114104 -0.006316695 0.004522066 -0.004399831 -0.009881172 -0.001956471 -0.018154835 -0.004325740 0.001015380 0.001093841 0.008549405 -0.011895324 -0.012306357 0.009632154 -0.015421841 -0.004060154 0.000854707 0.000956928 0.004847554 0.009108310 0.069262750 -0.005751111 0.009085072 -0.009624771 0.005144313 -0.000074336 -0.007651409 0.005411308 0.026560051 -0.008804493 0.003070876 -0.024698397 0.007840240 -0.003063026 0.004014409 0.005583990 -0.002091821 0.005180201 -0.008603374 -0.005573084 0.000063142 0.011187487 0.005049301 -0.003789516 0.005167632 -0.011834006 -0.002161169 0.000895955 -0.002533162 0.000046294 0.000496196 -0.000918666 -0.001879566 -0.002601646 0.000523907 0.003396030 -0.001007968 0.002268657 -0.005003206 -0.000335593 0.003303442 0.002890127 0.002088240 -0.001123215 0.004903695 0.005519435 -0.002371164 0.004389710 0.006366137 -0.001046730 0.004002259 -0.010069812 -0.008693084 -0.000625008 -0.001947550 0.000061336 -0.001459531 -0.009369375 0.000350142 -0.008393616 -0.006437042 -0.000014473 0.000413614 -0.006779120 0.006050282 -0.007396988 -0.002777488 0.001087597 -0.006109182 -0.000350846 0.008079657 -0.006027388 0.004498356 0.005412096 -0.004407092 0.006444172 0.003616954 -0.000719871 0.003738102 0.000714684 0.079011061 0.012186945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.72730316657 -1259.72733722592 -0.000034059348 -1259.72733926739 -0.000002041475 -1259.72754505634 -0.000205788946 -1259.72755203181 -0.000006975469 -1259.72754709689 0.000004934917 -1259.72755259155 -0.000005494658 -1259.72755280588 -0.000000214328 -1259.72755280588 -0.000000000005 -1259.72755280604 -0.000000000151 -1259.72755280610 -0.000000000062 -1259.72755281 11 1.253932314191e+03 -7.313542421937e+03 2.616130692839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822965 -18.819155 -18.808887 -18.797513 -18.792464 -18.764750 -18.734539 -10.026647 -9.981876 -9.981003 -9.979687 -9.976625 -9.974947 -9.967442 -9.966883 -9.957483 -9.949116 -9.927838 -9.924215 -9.923964 -9.921104 -9.918767 -9.918560 -9.913638 -9.905830 -9.897779 -1.038944 -0.993102 -0.969722 -0.956340 -0.955899 -0.944126 -0.924843 -0.799050 -0.781969 -0.732542 -0.705361 -0.698973 -0.688672 -0.680303 -0.650684 -0.636980 -0.629549 -0.609000 -0.589599 -0.574551 -0.567962 -0.555327 -0.530105 -0.498590 -0.494307 -0.480711 -0.475426 -0.470279 -0.466679 -0.452495 -0.448869 -0.441725 -0.426905 -0.422587 -0.415007 -0.409263 -0.406774 -0.404818 -0.398205 -0.390357 -0.386394 -0.375379 -0.369074 -0.368099 -0.364408 -0.363077 -0.351820 -0.345778 -0.333044 -0.328612 -0.326557 -0.325750 -0.320003 -0.316817 -0.314435 -0.307475 -0.301654 -0.295599 -0.279900 -0.256716 -0.246752 -0.236240 -0.218747 -0.212448 -0.206415 -0.198012 -0.190447 -0.186758 -0.102161 -0.051600 -0.041880 -0.034536 -0.011095 0.003479 0.017276 0.039526 0.042175 0.042807 0.056017 0.063452 0.073869 0.088179 0.093423 0.097574 0.105848 0.110204 0.112898 0.119601 0.124228 0.126572 0.132703 0.139768 0.146441 0.150478 0.153378 0.160782 0.165595 0.169954 0.170719 0.176985 0.184118 0.186137 0.193123 0.193741 0.198763 0.207139 0.217059 0.218431 0.223456 0.225365 0.232777 0.236161 0.237575 0.239268 0.243679 0.251118 0.257899 0.268879 0.270515 0.272537 0.276212 0.277867 0.289313 0.293489 0.296480 0.306740 0.309575 0.311401 0.317222 0.318126 0.326127 0.329465 0.333908 0.346628 0.350727 0.357601 0.358946 0.363773 0.372359 0.377430 0.383114 0.388123 0.390297 0.396610 0.400137 0.407926 0.411034 0.412683 0.424126 0.430273 0.431049 0.442885 0.448794 0.452824 0.469797 0.474308 0.477825 0.481472 0.488261 0.500229 0.500585 0.522048 0.532378 0.538485 0.559016 0.560411 0.570475 0.577710 0.585620 0.592117 0.595626 0.613532 0.620421 0.632900 0.644746 0.663962 0.678395 0.700044 0.723359 0.739296 0.741249 0.749009 0.767005 0.772103 0.772596 0.795827 0.803289 0.811350 0.817459 0.820665 0.832119 0.844588 0.858253 0.870561 0.873972 0.891124 0.907919 0.915551 0.916290 0.923098 0.931782 0.943270 0.947577 0.960898 0.962162 0.969387 0.996038 0.996715 1.006675 1.016155 1.034185 1.060026 1.066274 1.067664 1.082094 1.084089 1.099760 1.103552 1.110032 1.117342 1.127722 1.134491 1.149235 1.157746 1.165622 1.170933 1.178262 1.183388 1.204456 1.206489 1.214659 1.220338 1.287635 1.342383 1.360756 1.426809 1.473545 1.647514 1.709207 1.711464 1.736064 1.742935 1.777775 1.794097 22.240246 22.361377 22.445058 22.492577 22.496343 22.525914 22.529492 22.545749 22.552874 22.570904 22.583048 22.604793 22.664852 22.678987 22.701304 22.708041 22.753424 22.786619 22.793838 41.509451 41.519721 41.528464 41.531833 41.550212 41.563485 41.594871 29.116307 29.116365 29.118093 29.116550 29.117446 29.117300 29.117176 15.959632 15.953823 15.954576 15.953480 15.955833 15.955532 15.956158 15.953950 15.958452 15.958488 15.955162 15.958438 15.954710 15.953662 15.952130 15.955114 15.953755 15.952738 15.952804 2.310245 2.417373 2.551078 2.669203 2.816955 2.488886 2.633154 1.562803 1.680145 1.658080 1.751365 1.699187 1.782349 1.715931 1.652584 1.672308 1.724163 1.721275 1.794521 1.620616 1.772358 1.715086 1.753029 1.682856 1.625705 1.496751 1.604384 1.192478 1.578928 1.705298 1.574338 1.587699 1.289000 1.627640 1.215523 1.349532 1.540146 1.537751 1.347681 1.237048 1.324196 1.389697 1.077770 1.538359 1.475470 1.501906 1.629257 1.944824 1.576828 1.798039 2.495662 2.009072 1.722942 1.759775 1.872912 1.745676 1.462812 1.700972 2.151396 2.050054 1.471585 2.229383 1.621360 2.002981 2.044255 1.867736 2.313242 1.864876 1.740498 1.654832 1.625752 1.766824 1.828302 2.017995 2.150523 1.909418 1.884474 2.410706 2.056263 2.051400 1.791551 1.602397 1.258547 1.825209 1.801729 1.805330 1.345742 1.631738 1.270061 1.374452 1.329738 1.365621 1.141674 1.479602 1.526947 1.520285 1.902561 1.263335 1.666023 1.355024 1.532284 1.809235 2.333014 1.848956 1.394432 1.904368 1.546094 1.441610 1.420471 1.026806 2.061615 1.719511 1.772013 1.537761 1.489433 1.425498 1.341103 1.748297 1.525769 1.655659 1.787129 1.721301 1.737115 1.841248 1.620863 1.519469 1.668574 1.337935 1.517331 1.723336 1.489270 1.770012 1.769429 2.194295 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233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85926 0.95395 0.90856 1.00295 1.07174 1.33201 0.21782 0.31579 0.47170 1.13242 0.85925 0.95499 0.90841 1.12288 0.95887 1.32302 0.35508 0.17186 0.46879 1.13231 0.85945 0.93934 0.91211 1.32204 0.94908 1.16248 0.45333 0.15349 0.40139 1.13234 0.85943 0.93734 0.92623 1.16900 1.13231 1.11956 0.35786 0.38117 0.31791 1.13234 0.85941 0.94176 0.91443 1.07942 1.03400 1.31091 0.33114 0.23131 0.46229 1.13231 0.85942 0.94844 0.90394 1.17756 1.13010 1.14596 0.41016 0.33425 0.38396 1.13253 0.85917 0.97249 0.87841 1.33531 1.04728 0.98329 0.45817 0.21658 0.36523 1.17427 0.81379 0.74261 0.49687 0.89761 0.86835 0.86404 0.02481 -0.04169 0.06030 1.17438 0.81387 0.77109 0.32438 0.96865 0.74338 0.85106 -0.05986 0.00651 0.21097 1.17436 0.81396 0.75532 0.42642 0.91663 0.90122 0.78496 -0.14630 -0.39070 0.21470 1.17439 0.81392 0.77443 0.32534 0.78006 0.93569 0.84225 0.04362 -0.05982 0.20437 1.17446 0.81382 0.76666 0.37513 0.90707 0.80191 0.80982 0.03656 0.04803 0.02592 1.17440 0.81377 0.76411 0.39158 0.85587 0.88107 0.80414 0.08010 0.07061 0.09374 1.17429 0.81401 0.74368 0.57732 0.92133 0.92335 0.79558 0.15525 0.15469 0.23570 1.17428 0.81392 0.74882 0.36001 0.92865 0.79476 0.85553 0.09948 0.07794 0.17759 1.17442 0.81389 0.76592 0.33852 0.77329 0.89291 0.87404 0.00335 -0.01775 0.04916 1.17430 0.81400 0.74369 0.57471 0.90318 0.87124 0.87165 0.19928 0.19377 0.23487 1.17458 0.81375 0.78458 0.38197 0.92305 0.85797 0.69706 0.05979 0.02631 0.18770 1.17439 0.81405 0.75186 0.56373 0.90488 0.94003 0.75990 0.07502 0.17080 0.24945 1.17432 0.81413 0.74562 0.54908 0.94353 0.89851 0.79532 0.11969 0.05626 0.24599 1.17443 0.81388 0.75888 0.57349 0.92262 0.95920 0.71052 -0.00543 0.17214 0.22390 1.17437 0.81390 0.75323 0.54551 0.90811 0.93973 0.77097 -0.01484 0.10933 0.24941 1.17462 0.81398 0.77800 0.62090 0.70442 0.76098 1.02605 0.05527 0.05690 0.21235 1.17440 0.81427 0.74909 0.69494 0.94232 0.71079 0.96749 0.17288 0.08238 0.21199 1.17439 0.81430 0.74765 0.69890 0.81220 0.97298 0.83693 0.12443 0.20837 0.13421 1.17438 0.81431 0.74707 0.69829 0.97973 0.70371 0.94283 0.20994 0.07294 0.18711 0.51104 0.23086 0.50718 0.21978 0.51436 0.24212 0.51062 0.23482 0.50981 0.21992 0.51433 0.24092 0.51413 0.24520 0.51409 0.24496 0.46747 0.15201 0.50620 0.22406 0.51435 0.25984 0.51366 0.28220 0.51206 0.25604 0.50995 0.22745 0.51347 0.25225 0.51020 0.23761 0.51371 0.25341 0.51229 0.25717 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 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266188 -0.255569 -0.285014 -0.333156 -0.296995 -0.426103 -0.248461 0.099037 0.195574 0.549435 0.165751 0.240637 0.070593 -0.495211 -0.030993 0.332252 -0.580696 0.093246 -0.404121 -0.342425 -0.303627 -0.249712 -0.203463 -0.520554 -0.524353 -0.530321 0.258098 0.273045 0.243521 0.254559 0.270268 0.244747 0.240665 0.240946 0.380519 0.269739 0.225804 0.204139 0.231901 0.262596 0.234280 0.252188 0.232879 0.230544 0.00000 -3.04779362e-01 1.71724319e+00 6.49663779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7747 4.3648 1.6513 4.7306 -115.6267 -137.8282 -149.8122 -4.2813 -3.6187 2.4228 18.7957 -3.4058 -15.3899 -4.2813 -3.6187 2.4228 48.3805 6.2543 61.3695 13.0116 111.2228 37.6630 -25.4075 24.3576 7.1931 -6.4396 -14506.0735 -2816.3171 -1051.7610 -151.0512 -678.5310 -147.6878 -289.8722 -705.5612 -359.7594 -2280.3645 -2580.2982 -605.4940 -71.5204 -121.8493 -121.1945 0 -1259.7275528 7.616E-9 1.844E-5 13.9741238,-2.5321377,-11.4419861,-3.1830544,-2.6903825,1.8012709 C01 [X(C19H18O7)] -0.3047794 1.7172432 0.6496638 @ 0.000005158 0.000007990 0.000016723 0.000025206 0.000022532 0.000016903 -0.000040506 0.000016152 0.000019755 -0.000014208 0.000024160 0.000024571 -0.000019929 0.000008663 0.000050631 0.000012943 -0.000030312 0.000001114 -0.000005226 -0.000003754 0.000005935 -0.000045881 0.000025501 0.000017776 0.000004999 -0.000005540 -0.000004533 -0.000032625 -0.000007525 -0.000003881 -0.000040039 -0.000017707 -0.000007584 0.000077802 -0.000056681 -0.000030949 0.000003696 0.000021998 0.000014434 -0.000000605 0.000001878 0.000006423 0.000006816 -0.000036386 -0.000027142 -0.000006424 -0.000012234 -0.000053621 -0.000018799 0.000038381 0.000000458 0.000035025 -0.000016163 -0.000003249 -0.000002678 -0.000003524 -0.000000900 0.000023237 -0.000008271 -0.000001625 0.000036495 0.000011696 -0.000002465 -0.000034647 -0.000006506 -0.000019435 0.000004454 0.000014871 -0.000000857 0.000021937 0.000020581 -0.000002374 -0.000010625 0.000005754 -0.000022977 -0.000009135 -0.000040454 0.000024834 0.000002978 0.000005472 -0.000005114 0.000008065 -0.000006812 0.000000094 0.000000455 0.000000124 -0.000002417 0.000000261 0.000004611 -0.000001742 0.000002323 0.000000971 0.000001650 -0.000001517 0.000003931 0.000008583 -0.000001722 0.000001123 -0.000002633 -0.000002062 0.000000877 -0.000006018 -0.000006004 -0.000001119 -0.000007579 0.000001235 -0.000006190 -0.000005780 0.000005168 -0.000006141 0.000003454 -0.000002842 -0.000004708 -0.000004817 0.000000136 -0.000002073 0.000009696 0.000006846 0.000000691 -0.000000470 -0.000004609 -0.000001211 0.000004644 -0.000003335 0.000006777 -0.000002434 0.000003770 0.000016860 -0.000005033 0.000014414 0.000011718 -0.000002050 340.19909999999976 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231451 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25551.inp" -scrdir="/scratch/" chk=000231451-Freq.chk nprocshared=4 mem=3GB #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 000231451 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000041 0.064293 0.016853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.416929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2183.7518690762 296 696 296 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 340.19909999999976 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402871 0.000000 9.392289 10.476990 0.000000 8.773426 10.710512 5.639452 0.000000 10.875157 12.702988 4.834949 2.969021 0.000000 6.662547 8.333010 4.912076 2.676231 4.880488 0.000000 7.792397 8.523166 2.896551 5.965297 6.497835 4.044556 0.000000 7.734684 9.090837 2.465873 3.734558 4.288776 2.451678 2.413015 0.000000 1.418069 2.325412 8.403310 8.417967 10.380290 6.066873 6.600548 6.861332 0.000000 3.774242 4.207366 6.422716 7.497423 9.114354 4.929025 4.318909 5.102792 2.414362 0.000000 2.323665 1.411553 9.132775 9.651563 11.542211 7.184287 7.118513 7.784156 1.415728 2.810468 0.000000 8.944391 10.270944 1.407491 4.235742 3.725952 3.727887 2.996920 1.432891 8.068671 6.256783 8.955789 0.000000 7.587076 9.208428 3.728329 2.404418 3.760104 1.399804 3.611922 1.420994 6.911986 5.516743 7.992561 2.429898 0.000000 2.516524 3.644825 7.061476 7.234194 9.094126 4.816157 5.284308 5.476731 1.388964 1.436456 2.458178 6.694015 5.580845 0.000000 8.662841 10.439809 4.217431 1.424804 2.471297 2.409309 4.808839 2.481754 8.122605 6.884634 9.275809 2.814606 1.419460 6.833349 0.000000 9.727065 11.448621 3.709420 2.511655 1.410665 3.711033 5.125066 2.878628 9.135086 7.753255 10.247219 2.449485 2.455217 7.815622 1.413937 0.000000 9.850069 11.366955 2.409985 3.773443 2.426948 4.212729 4.368092 2.484061 9.106149 7.474990 10.098076 1.412011 2.813995 7.749428 2.435176 1.410046 0.000000 6.984741 8.027587 2.929887 4.963574 5.794331 2.940983 1.276060 1.506522 5.923615 3.878097 6.661981 2.558294 2.563983 4.546959 3.870836 4.384631 3.862029 0.000000 4.179130 3.750501 7.367706 8.870747 10.432634 6.262296 5.090814 6.303110 2.775946 1.426834 2.394956 7.380959 6.834043 2.472029 8.225963 9.051192 8.671340 4.946477 0.000000 3.648225 2.520858 8.704842 9.887259 11.600146 7.303264 6.499219 7.578838 2.455943 2.493560 1.397010 8.687102 7.994349 2.893767 9.356350 10.244401 9.938258 6.284488 1.417416 0.000000 5.047793 5.670793 5.071386 6.643113 8.007038 4.107513 2.858895 3.826106 3.777500 1.463428 4.272310 4.935839 4.450602 2.540374 5.852471 6.611419 6.217336 2.480088 2.481133 3.804650 0.000000 5.507121 6.595023 4.174067 5.328316 6.653418 2.911147 2.412867 2.560473 4.450368 2.543168 5.254966 3.773964 3.107588 3.069111 4.495051 5.266288 4.966326 1.480847 3.787710 5.025243 1.372119 0.000000 1.485097 1.490909 10.647752 10.238924 12.346254 8.072876 8.915629 9.088085 2.316213 4.676323 2.313212 10.289875 9.010086 3.677382 10.121581 11.179926 11.252710 8.224242 4.650346 3.684404 6.082189 6.745607 0.000000 10.408029 11.296487 1.480310 6.495938 5.569950 5.754951 3.058020 3.386645 9.313612 7.141346 9.910330 2.447800 4.635473 7.973615 5.105717 4.554518 3.259930 3.605238 7.921496 9.313623 5.714362 5.000989 11.605248 0.000000 10.011954 11.892912 6.424359 1.488940 3.182364 3.705306 6.732779 4.686355 9.634718 8.631130 10.824298 5.040389 3.467855 8.452880 2.442295 3.138292 4.419264 5.906891 9.953162 11.001498 7.712024 6.439920 11.452624 7.025133 0.000000 10.790929 12.789147 5.830308 3.127200 1.483742 5.316785 7.469796 5.117796 10.477772 9.517944 11.730790 4.723416 4.395965 9.283307 3.080610 2.441237 3.523676 6.595741 10.894496 11.953823 8.572023 7.204835 12.272134 6.772448 3.544838 0.000000 2.819607 4.488916 6.686367 6.297281 8.227881 4.033213 5.204613 4.916486 2.164717 2.213601 3.448381 6.150156 4.824611 1.092329 5.982127 7.006056 7.073636 4.254155 3.473094 3.985948 2.807875 2.812867 4.209244 7.714132 7.564790 8.324658 0.000000 10.773960 12.254662 2.625390 4.671410 2.643370 5.304658 5.073434 3.468862 10.019960 8.352636 10.981190 2.174896 3.905864 8.671790 3.425358 2.168335 1.092971 4.732145 9.500505 10.780388 7.077179 5.884331 12.162650 3.282658 5.186067 3.729833 8.021899 0.000000 5.273863 4.670779 7.197342 9.256746 10.634763 6.646442 4.796023 6.388911 3.871311 2.174887 3.390823 7.364459 7.088994 3.457186 8.500146 9.230580 8.720021 4.931585 1.095496 2.170856 2.663847 4.035188 5.687851 7.565391 10.266187 11.226188 4.373440 9.493506 0.000000 4.500078 2.836557 9.488129 10.923234 12.593303 8.313827 7.217761 8.499159 3.451487 3.487686 2.177055 9.565263 8.983326 3.986173 10.362809 11.222826 10.855602 7.143690 2.199525 1.092436 4.680373 5.969687 4.229100 9.999127 12.007319 12.989715 5.078302 11.669392 2.524854 0.000000 5.949746 6.241444 4.972354 7.266850 8.404733 4.782948 2.471978 4.119845 4.602964 2.188675 4.831374 5.064934 4.966846 3.499388 6.362981 6.994239 6.432043 2.625751 2.645122 4.062101 1.100015 2.101264 6.849419 5.354998 8.227647 9.117982 3.890292 7.213579 2.354386 4.746140 0.000000 5.025954 6.478608 4.619858 4.740190 6.324789 2.399862 3.357368 2.709741 4.196738 2.855303 5.244131 3.978473 2.803938 2.834051 4.092655 5.007324 4.954314 2.205229 4.253943 5.305007 2.162986 1.093573 6.386380 5.636853 5.978044 6.675216 2.208419 5.924327 4.729462 6.334576 3.098814 0.000000 2.121212 2.121487 11.385814 10.548197 12.834589 8.424244 9.547978 9.672046 3.046557 5.360368 3.041369 10.937667 9.476274 4.345231 10.556833 11.696056 11.865630 8.841031 5.333680 4.349254 6.741675 7.369606 1.103363 12.316788 11.686525 12.741159 4.800887 12.817564 6.350818 4.817528 7.510735 6.973818 0.000000 2.121266 2.121598 11.075519 10.796428 12.780324 8.743623 9.546351 9.643902 3.043936 5.357059 3.038996 10.769035 9.595328 4.342184 10.657276 11.649463 11.698105 8.830613 5.330834 4.346824 6.738535 7.360590 1.103407 12.100999 12.073466 12.621747 4.799661 12.560530 6.348018 4.815573 7.512800 6.961715 1.840617 0.000000 7.010475 8.837251 5.654174 2.063021 4.722068 0.999685 5.011621 3.250324 6.589427 5.727107 7.779499 4.367649 1.938608 5.434967 2.359012 3.769597 4.572163 3.922144 7.072157 8.023777 5.031624 3.865498 8.436813 6.509709 3.057101 4.986936 4.562503 5.642266 7.523676 9.051506 5.749821 3.224862 8.701166 9.098076 0.000000 10.024540 10.789864 2.117585 6.537056 6.061866 5.455922 2.328040 3.273191 8.865014 6.597817 9.385172 2.778117 4.529201 7.535431 5.213088 4.931940 3.806398 3.153306 7.299453 8.712501 5.145955 4.563910 11.177392 1.103290 7.022563 7.293443 7.363657 4.071368 6.875719 9.360491 4.669653 5.330943 11.841950 11.750229 6.270876 0.000000 10.853378 11.600844 2.063366 7.497827 6.422316 6.697415 3.659252 4.282605 9.722315 7.527531 10.223890 3.329741 5.595709 8.431578 6.087848 5.468743 4.104274 4.319770 8.182640 9.552209 6.153939 5.601362 11.986442 1.100669 8.079895 7.562424 8.257324 3.943231 7.748510 10.166369 5.698487 6.292748 12.760063 12.424400 7.486426 1.811673 0.000000 11.235376 12.232612 2.138577 6.385933 5.109539 6.062213 3.903198 3.819560 10.188241 8.059052 10.849255 2.711652 4.855178 8.824099 5.045995 4.300538 3.060455 4.343728 8.898162 10.294885 6.617483 5.790942 12.480594 1.108307 6.716638 6.421335 8.482204 2.879679 8.565702 11.004821 6.307112 6.330269 13.154347 12.993708 6.698612 1.824100 1.808989 0.000000 10.033318 11.764138 6.315512 2.138894 3.780278 3.557197 6.288507 4.526822 9.547274 8.384984 10.651144 4.977683 3.420058 8.343405 2.728284 3.491538 4.559372 5.598772 9.635306 10.723963 7.408897 6.214292 11.435953 6.729796 1.105580 4.440447 7.548814 5.372497 9.868505 11.686482 7.823880 5.899943 11.646019 12.133412 3.049491 6.579556 7.818907 6.421877 0.000000 10.885496 12.767292 6.381727 2.135859 2.500106 4.514648 7.113409 5.017169 10.479519 9.377849 11.666877 5.058873 3.974617 9.257836 2.723116 2.888715 4.172400 6.366338 10.701182 11.801170 8.372608 7.061263 12.342897 6.924486 1.103488 2.965326 8.367511 4.743783 10.963453 12.803357 8.828184 6.654226 12.629294 12.922798 3.981575 7.060384 7.947343 6.470169 1.807744 0.000000 10.153128 12.123352 7.454410 2.074860 4.021591 4.250578 7.637547 5.600131 9.911328 9.139538 11.142073 6.056721 4.284909 8.820662 3.339959 4.115633 5.446927 6.748983 10.471666 11.429231 8.349966 7.113661 11.577005 8.101847 1.100396 4.058169 7.894265 6.205412 10.863987 12.449076 8.943212 6.545156 11.724645 12.197507 3.418622 8.075118 9.154799 7.814805 1.812123 1.813029 0.000000 10.142880 12.220221 6.236534 2.421523 2.146679 4.775565 7.488483 5.084348 9.920584 9.136222 11.218031 5.001393 4.108776 8.779725 2.814107 2.720830 3.998631 6.502138 10.541801 11.532812 8.296253 6.934657 11.626232 7.235592 2.965008 1.104808 7.775633 4.450948 10.954026 12.590832 8.935172 6.288006 12.025895 12.000608 4.286412 7.624970 8.089634 6.978372 3.976019 2.663292 3.281869 0.000000 11.837228 13.864429 6.692883 3.934759 2.066915 6.305310 8.439569 6.125725 11.555035 10.608666 12.817474 5.642496 5.406915 10.369433 4.040463 3.329519 4.347775 7.619812 11.984167 13.047549 9.648595 8.279501 13.319335 7.525739 4.014338 1.100294 9.401898 4.370891 12.303898 14.083641 10.171176 7.762515 13.765669 13.662013 5.909198 8.088701 8.295047 7.052038 4.931375 3.229555 4.398605 1.813561 0.000000 10.559677 12.545742 5.604356 3.770879 2.130067 5.588462 7.458455 5.143402 10.261497 9.348736 11.506490 4.651726 4.608315 9.093887 3.488786 2.759328 3.523025 6.565181 10.712465 11.744686 8.445435 7.108156 12.024273 6.686951 4.470786 1.105829 8.147027 3.612549 11.060136 12.775550 9.009416 6.564926 12.565968 12.289835 5.378705 7.305505 7.362537 6.439723 5.329931 4.000079 4.997101 1.808833 1.806863 0.000000 C19H18O7 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 0 340.19909999999976 AuxInfo=1/0/N:24,26,25,21,19,22,20,14,17,23,10,18,11,9,12,16,8,13,15,7,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:44OOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s2s9;s3s8;s6s8;s9s10;s4s13;s5s15;s12s16;s7s8;s10;s11s19;s10;s18s21;s1s2;s3;s4;s5;s14;s17;s19;s20;s21;s22;s23;s23;s6;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3550964 0.0795699 0.0688601 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= 18528 NPrTT= 95866 LenC2= 14158 LenP2D= 43402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.94D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1259.38547870693 -1258.81715095079 0.568327756142 -1259.39719463318 -0.580043682391 -1259.69030925744 -0.293114624265 -1259.70734628661 -0.017037029162 -1259.72579208521 -0.018445798609 -1259.72716663913 -0.001374553914 -1259.72725723548 -0.000090596348 -1259.72726945146 -0.000012215984 -1259.72749584571 -0.000226394254 -1259.72749834344 -0.000002497725 -1259.72749460642 0.000003737014 -1259.72750469049 -0.000010084062 -1259.72750508492 -0.000000394429 -1259.72750509771 -0.000000012794 -1259.72750509841 -0.000000000702 -1259.72750509843 -0.000000000017 -1259.72750509848 -0.000000000055 -1259.72750510 18 1.253932528061e+03 -7.313542857011e+03 2.616130954775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.56D+03 3.20D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 4.43D+02 3.73D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.71D+00 9.75D-02. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.77D-03 3.30D-03. 109 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.33D-07 6.41D-05. 15 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.80D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 5.84D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.171 7.659 262.704 -9.881 7.237 137.482 817.525 36.742 530.627 -24.825 27.207 233.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6174.500S Wed Jan 3 12:53:01 2018 -18.82297 -18.81916 -18.80889 -18.79751 -18.79246 -18.76475 -18.73452 -10.02665 -9.98188 -9.98099 -9.97969 -9.97662 -9.97493 -9.96743 -9.96687 -9.95748 -9.94912 -9.92785 -9.92422 -9.92397 -9.92111 -9.91874 -9.91856 -9.91364 -9.90582 -9.89779 -1.03895 -0.99310 -0.96972 -0.95634 -0.95590 -0.94413 -0.92484 -0.79905 -0.78195 -0.73254 -0.70536 -0.69897 -0.68867 -0.68030 -0.65068 -0.63698 -0.62955 -0.60900 -0.58960 -0.57455 -0.56796 -0.55532 -0.53010 -0.49858 -0.49430 -0.48071 -0.47543 -0.47028 -0.46668 -0.45250 -0.44887 -0.44172 -0.42690 -0.42259 -0.41501 -0.40927 -0.40677 -0.40482 -0.39820 -0.39036 -0.38640 -0.37538 -0.36908 -0.36810 -0.36441 -0.36307 -0.35182 -0.34577 -0.33304 -0.32861 -0.32656 -0.32575 -0.32000 -0.31681 -0.31443 -0.30747 -0.30165 -0.29560 -0.27990 -0.25671 -0.24675 -0.23624 -0.21875 -0.21244 -0.20641 -0.19801 -0.19044 -0.18676 -0.10216 -0.05160 -0.04188 -0.03453 -0.01109 0.00348 0.01727 0.03953 0.04218 0.04281 0.05603 0.06344 0.07387 0.08818 0.09342 0.09758 0.10585 0.11020 0.11290 0.11960 0.12423 0.12657 0.13269 0.13975 0.14645 0.15047 0.15337 0.16079 0.16559 0.16995 0.17072 0.17699 0.18412 0.18614 0.19313 0.19374 0.19877 0.20715 0.21706 0.21843 0.22345 0.22534 0.23278 0.23615 0.23759 0.23926 0.24369 0.25110 0.25787 0.26890 0.27048 0.27252 0.27620 0.27782 0.28932 0.29349 0.29648 0.30674 0.30955 0.31141 0.31720 0.31815 0.32612 0.32945 0.33390 0.34663 0.35074 0.35761 0.35894 0.36379 0.37237 0.37745 0.38312 0.38813 0.39028 0.39662 0.40011 0.40793 0.41105 0.41272 0.42413 0.43028 0.43105 0.44289 0.44879 0.45283 0.46980 0.47433 0.47782 0.48146 0.48826 0.50024 0.50059 0.52204 0.53237 0.53850 0.55903 0.56040 0.57051 0.57776 0.58563 0.59212 0.59565 0.61353 0.62044 0.63289 0.64476 0.66397 0.67842 0.70004 0.72337 0.73932 0.74124 0.74904 0.76700 0.77209 0.77260 0.79582 0.80327 0.81135 0.81746 0.82067 0.83210 0.84458 0.85826 0.87056 0.87397 0.89114 0.90791 0.91555 0.91630 0.92311 0.93178 0.94326 0.94757 0.96090 0.96216 0.96938 0.99604 0.99672 1.00668 1.01613 1.03418 1.06003 1.06626 1.06765 1.08212 1.08409 1.09975 1.10355 1.11004 1.11732 1.12771 1.13447 1.14922 1.15775 1.16565 1.17095 1.17825 1.18339 1.20447 1.20648 1.21465 1.22037 1.28760 1.34239 1.36076 1.42681 1.47351 1.64750 1.70921 1.71146 1.73606 1.74293 1.77778 1.79410 22.24025 22.36138 22.44505 22.49257 22.49634 22.52591 22.52949 22.54575 22.55287 22.57091 22.58306 22.60479 22.66485 22.67900 22.70132 22.70804 22.75342 22.78661 22.79385 41.50945 41.51972 41.52846 41.53183 41.55022 41.56349 41.59488 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 O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266205 -0.255572 -0.285042 -0.333130 -0.297014 -0.426051 -0.248555 0.099244 0.195656 0.549372 0.165713 0.240629 0.070608 -0.495233 -0.031067 0.332162 -0.580700 0.093277 -0.404082 -0.342443 -0.303713 -0.249700 -0.203389 -0.520537 -0.524406 -0.530292 0.258121 0.273030 0.243521 0.254571 0.270257 0.244808 0.240652 0.240926 0.380537 0.269703 0.225819 0.204143 0.231917 0.262593 0.234288 0.252173 0.232869 0.230541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.266205 -0.255572 -0.285042 -0.333130 -0.297014 -0.045514 -0.248555 0.099244 0.195656 0.549372 0.165713 0.240629 0.070608 -0.237112 -0.031067 0.332162 -0.307670 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