Gaussian 09 GINC-KIMIK2069 CBGUSER 000282554 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11712.inp" -scrdir="/scratch/" chk=000282554.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 000282554 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 5 15 35 6 16 36 6 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 13 27 28 14 29 30 31 32 33 34 17 18 37 38 39 40 41 42 1.2214 1.2214 1.4986 1.3956 1.0157 1.4985 1.3956 1.0157 1.5875 1.5482 1.5482 1.5482 1.5482 1.5335 1.1037 1.1134 1.5335 1.1134 1.1037 1.5335 1.1037 1.1133 1.5335 1.1134 1.1037 1.5343 1.1069 1.1077 1.5343 1.1077 1.1069 1.1069 1.1077 1.1077 1.1069 1.5069 1.5069 1.1028 1.0967 1.0967 1.1028 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 6 6 16 3 3 3 6 6 7 4 4 4 5 5 9 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 13 13 27 8 8 8 14 14 29 9 9 9 11 11 31 10 10 10 12 12 33 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 35 35 16 36 36 6 7 8 7 8 8 5 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 123.01 116.669 120.321 123.0096 116.6692 120.3212 108.6319 108.5798 108.5775 109.8128 109.813 111.3653 108.6321 108.576 108.5803 109.8139 109.8128 111.3652 111.7012 110.3838 109.0893 110.2564 109.7061 105.5104 111.6998 109.0894 110.3855 109.7061 110.2554 105.511 111.7002 110.3851 109.088 110.2562 109.7069 105.5109 111.7007 109.0901 110.3845 109.7052 110.256 105.5107 112.505 109.4249 109.5155 109.741 109.7394 105.687 112.5024 109.5162 109.4247 109.7407 109.7418 105.6871 112.504 109.4247 109.5165 109.7407 109.7403 105.6867 112.5035 109.5151 109.425 109.7398 109.7421 105.6874 122.3106 123.0484 114.641 122.3105 123.0484 114.6411 109.5401 112.4689 112.4744 106.9271 106.925 108.2099 109.5401 112.4708 112.4724 106.9279 106.9243 108.2098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 D130 D131 15 15 15 35 35 35 5 5 35 35 16 16 16 36 36 36 6 6 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 6 7 8 1 17 1 17 5 9 10 5 9 10 2 18 2 18 4 9 10 4 9 10 4 9 10 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39 40 41 42 40 41 42 179.9954 -60.6183 60.6101 0.0157 119.402 -119.3696 0.0143 -179.9928 179.9933 -0.0138 179.9916 -60.6228 60.6049 -0.0473 119.3382 -119.434 -0.0111 179.9935 -179.9708 0.0338 179.9994 61.3914 -61.388 61.3876 -57.2204 -179.9998 -61.3914 -179.9994 57.2212 -62.3919 174.5559 59.0586 56.252 -66.8001 177.7026 178.1092 55.057 -60.4403 62.3854 -59.0645 -174.5635 -56.2573 -177.7071 66.7938 -178.1144 60.4358 -55.0633 -62.3865 174.5614 59.0635 56.2561 -66.796 177.706 178.1136 55.0615 -60.4364 62.3906 -59.059 -174.5576 -56.2539 -177.7035 66.7979 -178.1121 60.4383 -55.0603 -54.024 -176.2855 68.3002 69.1006 -53.1609 -168.5752 -175.1169 62.6216 -52.7927 54.03 -68.2945 176.2907 175.1223 52.7977 -62.617 -69.095 168.5804 53.1657 -54.0269 -176.2872 68.2984 69.0985 -53.1619 -168.5763 -175.118 62.6216 -52.7927 54.0274 -68.296 176.2893 175.1204 52.797 -62.6176 -69.0974 168.5792 53.1645 52.4008 174.4824 -69.798 174.4835 -63.4349 52.2847 -69.7969 52.2848 168.0043 -52.4043 69.7921 -174.487 69.7934 -168.0101 -52.2892 -174.4857 -52.2892 63.4317 -0.033 118.7248 -118.7917 179.9741 -61.2681 61.2155 -0.014 118.746 -118.7706 179.9814 -61.2586 61.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11479 LenP2D= 37771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00388 0.00448 0.00471 0.00477 0.00540 0.00553 0.00674 0.00674 0.00929 0.00929 0.01113 0.01113 0.01620 0.01706 0.01750 0.01750 0.02244 0.02382 0.03708 0.03708 0.03814 0.04000 0.04014 0.04364 0.04731 0.04764 0.04785 0.04791 0.05028 0.05052 0.05461 0.05612 0.05842 0.06327 0.06563 0.06868 0.07076 0.07159 0.07444 0.07444 0.07860 0.07906 0.07945 0.08211 0.08212 0.08212 0.08237 0.08238 0.08240 0.08275 0.08317 0.09108 0.10884 0.11246 0.12147 0.12150 0.13371 0.13812 0.14168 0.14664 0.15204 0.16000 0.16000 0.16000 0.16000 0.16000 0.16116 0.17415 0.19185 0.19917 0.20103 0.21968 0.22000 0.23833 0.25000 0.25000 0.26228 0.26287 0.26913 0.26955 0.27718 0.28182 0.28664 0.28674 0.28684 0.29396 0.30051 0.31428 0.31661 0.32247 0.32248 0.32248 0.32429 0.32530 0.32842 0.32842 0.32843 0.32904 0.32935 0.32935 0.32936 0.32941 0.33274 0.33274 0.33275 0.33292 0.33371 0.33628 0.34051 0.34052 0.34052 0.34245 0.35704 0.44771 0.45025 0.45159 0.46357 0.80254 0.94786 RFO step: Lambda=-7.38800965D-07. 1 2 0.00085662 0.00000068 0.00000052 0.00000015 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 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 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 D126 D127 D128 D129 D130 D131 2.40111 2.40111 2.82337 2.61622 1.92942 2.82337 2.61622 1.92942 3.00334 2.94794 2.94804 2.94805 2.94793 2.92273 2.09622 2.08683 2.92267 2.08682 2.09620 2.92267 2.09620 2.08682 2.92273 2.08683 2.09622 2.92552 2.09162 2.09377 2.92552 2.09376 2.09161 2.09161 2.09376 2.09377 2.09162 2.89624 2.89624 2.07783 2.08986 2.08986 2.07783 2.08986 2.08986 2.19067 2.05274 2.03977 2.19067 2.05274 2.03977 1.86666 1.89469 1.89468 1.92419 1.92416 1.95673 1.86666 1.89470 1.89468 1.92417 1.92418 1.95673 1.95713 1.91309 1.88452 1.91374 1.93276 1.85987 1.95710 1.88455 1.91303 1.93277 1.91378 1.85987 1.95710 1.91304 1.88455 1.91378 1.93277 1.85986 1.95713 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0.00034 0.00024 0.00004 0.00024 0.00014 -0.00005 0.00005 -0.00005 -0.00025 -0.00035 -0.00005 -0.00025 -0.00004 0.00025 0.00006 -0.00024 0.00006 -0.00014 -0.00046 -0.00069 -0.00021 0.00049 0.00026 0.00074 0.00003 -0.00021 0.00027 -0.00023 -0.00048 0.00000 2.40111 2.40111 2.82348 2.61572 1.92939 2.82348 2.61572 1.92939 3.00284 2.94794 2.94804 2.94803 2.94795 2.92264 2.09620 2.08679 2.92258 2.08677 2.09619 2.92258 2.09619 2.08678 2.92264 2.08678 2.09620 2.92569 2.09163 2.09383 2.92569 2.09382 2.09162 2.09162 2.09383 2.09383 2.09163 2.89587 2.89587 2.07782 2.08984 2.08984 2.07782 2.08984 2.08984 2.19023 2.05219 2.04076 2.19023 2.05219 2.04076 1.86665 1.89459 1.89462 1.92436 1.92434 1.95657 1.86665 1.89458 1.89463 1.92433 1.92437 1.95657 1.95693 1.91317 1.88450 1.91378 1.93279 1.85995 1.95689 1.88453 1.91311 1.93280 1.91383 1.85996 1.95689 1.91311 1.88452 1.91384 1.93280 1.85995 1.95694 1.88451 1.91316 1.93278 1.91377 1.85996 1.95775 1.91053 1.90085 1.92166 1.91092 1.85941 1.95771 1.90087 1.91057 1.91091 1.92163 1.85943 1.95771 1.91057 1.90087 1.92163 1.91091 1.85944 1.95775 1.90085 1.91053 1.91093 1.92166 1.85941 2.15742 2.13318 1.99258 2.15742 2.13318 1.99258 1.89486 1.94280 1.94286 1.89833 1.89836 1.88574 1.89486 1.94282 1.94284 1.89833 1.89836 1.88574 -3.14106 -1.06492 1.06601 0.00080 2.07693 -2.07533 0.00055 3.14133 -3.14130 -0.00052 3.14158 -1.06552 1.06541 -0.00050 2.07559 -2.07667 -0.00033 3.14147 -3.14144 0.00036 3.14153 1.08482 -1.08487 1.08479 -0.97192 3.14157 -1.08490 3.14158 0.97188 -1.07208 3.08136 1.06179 0.96735 -1.16238 3.10123 3.11838 0.98864 -1.03093 1.07195 -1.06193 -3.08149 -0.96749 -3.10137 1.16225 -3.11853 1.03078 -0.98879 -1.07190 3.08154 1.06198 0.96751 -1.16223 3.10139 3.11856 0.98881 -1.03075 1.07213 -1.06174 -3.08132 -0.96733 -3.10121 1.16240 -3.11835 1.03096 -0.98862 -0.94359 -3.08206 1.17453 1.18580 -0.95267 -2.97927 -3.04974 1.09497 -0.93163 0.94374 -1.17435 3.08217 3.04990 0.93182 -1.09485 -1.18559 2.97951 0.95285 -0.94374 -3.08218 1.17434 1.18560 -0.95285 -2.97951 -3.04990 1.09485 -0.93182 0.94358 -1.17454 3.08205 3.04974 0.93162 -1.09497 -1.18580 2.97927 0.95267 0.92103 3.05319 -1.19127 3.05319 -1.09784 0.94088 -1.19128 0.94088 2.97960 -0.92104 1.19128 -3.05319 1.19127 -2.97959 -0.94088 -3.05319 -0.94087 1.09784 -0.00091 2.08813 -2.09001 3.14148 -1.05267 1.05238 -0.00038 2.08866 -2.08948 3.14100 -1.05314 1.05190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000036 0.004557 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.106765e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 5 15 35 6 16 36 6 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 13 27 28 14 29 30 31 32 33 34 17 18 37 38 39 40 41 42 1.2706 1.2706 1.4941 1.3844 1.021 1.4941 1.3844 1.021 1.5893 1.56 1.56 1.56 1.56 1.5466 1.1093 1.1043 1.5466 1.1043 1.1093 1.5466 1.1093 1.1043 1.5466 1.1043 1.1093 1.5481 1.1068 1.108 1.5481 1.108 1.1068 1.1068 1.108 1.108 1.1068 1.5326 1.5326 1.0995 1.1059 1.1059 1.0995 1.1059 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 5 15 6 6 16 3 3 3 6 6 7 4 4 4 5 5 9 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 13 13 27 8 8 8 14 14 29 9 9 9 11 11 31 10 10 10 12 12 33 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 35 35 16 36 36 6 7 8 7 8 8 5 9 10 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 125.516 117.6135 116.8705 125.5161 117.6134 116.8705 106.952 108.558 108.5575 110.2479 110.2464 112.1125 106.952 108.5582 108.5573 110.2468 110.2473 112.1125 112.1352 109.612 107.9749 109.6492 110.7389 106.5627 112.1333 107.9768 109.6086 110.7397 109.6516 106.5629 112.1335 109.6089 107.9766 109.6516 110.7398 106.5624 112.135 107.975 109.6116 110.7389 109.6492 106.5631 112.1723 109.4706 108.9006 110.1001 109.4803 106.5506 112.1698 108.9017 109.473 109.4793 110.0988 106.5521 112.1699 109.473 108.9018 110.0987 109.4793 106.5519 112.1721 108.9005 109.4706 109.4803 110.1002 106.5507 123.6262 122.2517 114.1221 123.6263 122.2517 114.1221 108.6134 111.2727 111.2785 108.7738 108.7749 108.067 108.6134 111.2756 111.2755 108.7735 108.7753 108.067 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D126 D127 D128 D129 D130 15 15 15 35 35 35 5 5 35 35 16 16 16 36 36 36 6 6 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 6 7 8 6 7 8 1 17 1 17 5 9 10 5 9 10 2 18 2 18 4 9 10 4 9 10 4 9 10 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39 40 41 42 40 41 -179.9976 -61.052 61.0587 0.0289 118.9746 -118.9147 0.0049 180.0141 -180.0215 -0.0123 179.988 -61.0675 61.0433 -0.0397 118.9049 -118.9843 -0.0126 179.9841 -179.9852 0.0116 180.0019 62.1576 -62.1546 62.1573 -55.687 180.0008 -62.1549 180.0008 55.6886 -61.4203 176.553 60.8472 55.4299 -66.5968 177.6974 178.6608 56.6341 -59.0717 61.4125 -60.8562 -176.5615 -55.4366 -177.7053 66.5894 -178.6684 59.063 -56.6423 -61.4144 176.5592 60.8543 55.4354 -66.591 177.7041 178.6668 56.6404 -59.0645 61.4184 -60.8491 -176.5553 -55.4312 -177.6986 66.5951 -178.6623 59.0703 -56.636 -54.0613 -176.5879 67.2822 67.9441 -54.5825 -170.7124 -174.7425 62.7309 -53.399 54.0665 -67.2749 176.5915 174.7494 53.408 -62.7256 -67.935 170.7237 54.59 -54.0661 -176.5911 67.2754 67.9359 -54.589 -170.7226 -174.749 62.726 -53.4075 54.0618 -67.2816 176.5884 174.7429 53.3996 -62.7305 -67.9431 170.7135 54.5835 52.7518 174.9213 -68.2575 174.9208 -62.9096 53.9116 -68.2583 53.9113 170.7325 -52.7516 68.2582 -174.9206 68.2574 -170.7327 -53.9116 -174.9211 -53.9113 62.9099 -0.0255 119.6808 -119.7366 179.9655 -60.3282 60.2543 -0.0238 119.6838 -119.7337 179.9794 -60.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.267557 0.000000 2.293814 5.330887 0.000000 5.330908 2.293810 3.813490 0.000000 2.873592 4.405809 1.498551 2.507132 0.000000 4.405821 2.873577 2.507131 1.498547 1.587454 0.000000 3.015934 5.003380 2.474059 2.978281 1.548183 2.565721 0.000000 3.015963 5.003115 2.474002 2.978312 1.548157 2.565703 2.557353 0.000000 5.003263 3.016111 2.978331 2.473982 2.565724 1.548166 2.983195 3.929297 0.000000 5.003260 3.015716 2.978272 2.474048 2.565705 1.548164 3.929305 2.983169 2.557344 0.000000 3.871590 5.059870 2.982291 3.543689 2.550350 2.989352 1.533509 3.923440 2.550845 4.421366 0.000000 3.871545 5.059437 2.982131 3.543826 2.550312 2.989363 3.923439 1.533514 4.421365 2.550843 5.099693 0.000000 5.059693 3.871821 3.543828 2.982121 2.989378 2.550318 2.550863 4.421365 1.533506 3.923421 1.534299 5.325492 0.000000 5.059668 3.871244 3.543713 2.982261 2.989345 2.550330 4.421371 2.550826 3.923435 1.533515 5.325493 1.534295 5.099680 0.000000 1.221354 6.703220 1.395603 5.033882 2.544027 3.847629 3.067940 3.067808 4.280740 4.280626 3.636572 3.636254 4.579792 4.579559 0.000000 6.703236 1.221353 5.033874 1.395601 3.847625 2.544017 4.280712 4.280638 3.067879 3.067814 4.579673 4.579635 3.636417 3.636346 6.327129 0.000000 2.402072 7.648063 2.443811 6.257276 3.868450 4.914212 4.437592 4.437389 5.087619 5.087422 4.675031 4.674536 5.493960 5.493568 1.506928 7.456522 0.000000 7.648095 2.402072 6.257277 2.443812 4.914216 3.868444 5.087490 5.087551 4.437416 4.437516 5.493634 5.493860 4.674637 4.674869 7.456535 1.506929 8.701077 0.000000 3.857006 4.823549 3.438399 2.679916 2.192127 2.861428 1.103721 2.770115 3.432102 4.270202 2.177581 4.197009 2.880762 4.601261 4.067289 3.899660 5.490385 4.409521 0.000000 2.308982 6.088038 2.701635 3.994777 2.182624 3.532972 1.113353 2.796619 3.985527 4.739811 2.177755 4.226916 3.507056 5.042176 2.748093 5.333919 4.135852 6.060982 1.764927 0.000000 2.309046 6.087806 2.701618 3.994772 2.182601 3.532956 2.796577 1.113350 4.739809 3.985524 4.226911 2.177758 5.042167 3.507031 2.747989 5.333834 4.135688 6.060994 3.100135 2.573523 0.000000 3.857086 4.823214 3.438366 2.679909 2.192120 2.861375 2.770178 1.103714 4.270173 3.432010 4.197029 2.177567 4.601257 2.880654 4.067222 3.899526 5.490243 4.409546 2.524297 3.100284 1.764926 0.000000 4.823391 3.857168 2.679951 3.438352 2.861416 2.192127 3.432064 4.270197 1.103720 2.770156 2.880720 4.601265 2.177575 4.197031 3.899658 4.067259 4.409642 5.490255 4.134519 4.255264 4.960226 4.844168 0.000000 6.087922 2.309216 3.994783 2.701560 3.532954 2.182585 3.985531 4.739775 1.113343 2.796550 3.507041 5.042136 2.177755 4.226872 5.333913 2.748029 6.061054 4.135671 4.255318 5.034706 5.654287 4.960157 1.764924 0.000000 6.087945 2.308714 3.994770 2.701645 3.532970 2.182623 4.739827 3.985513 2.796605 1.113358 5.042178 3.507041 4.226905 2.177752 5.333850 2.747971 6.060915 4.135785 4.960240 5.654330 5.034707 4.255221 3.100238 2.573490 0.000000 4.823395 3.856846 2.679888 3.438388 2.861397 2.192114 4.270195 3.432056 2.770134 1.103715 4.601273 2.880704 4.197009 2.177576 3.899542 4.067197 4.409424 5.490324 4.844186 4.960208 4.255294 4.134451 2.524303 3.100160 1.764930 0.000000 4.465957 5.769217 3.993453 4.259157 3.503802 3.974946 2.169279 4.720191 3.500898 5.461741 1.106855 6.022527 2.174035 6.306503 4.443178 5.205094 5.465388 5.899336 2.466009 2.523260 4.904312 4.840309 3.888621 4.330144 6.036195 5.698127 0.000000 3.527475 5.732520 2.697135 4.346331 2.859957 3.460420 2.171094 4.279340 2.881117 4.679725 1.107725 5.324014 2.174665 5.643338 3.120979 5.401010 3.889765 6.451281 3.083188 2.461492 4.443439 4.788468 2.774450 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.421077 0.000000 2.340815 5.400820 0.000000 5.400817 2.340815 3.771488 0.000000 2.960246 4.476168 1.494063 2.478463 0.000000 4.476166 2.960248 2.478462 1.494063 1.589301 0.000000 3.117100 5.066306 2.479785 2.967988 1.559983 2.583697 0.000000 3.117297 5.065921 2.479821 2.967962 1.560037 2.583718 2.588325 0.000000 5.066081 3.117520 2.968002 2.479836 2.583728 1.560040 2.998844 3.961416 0.000000 5.066141 3.116885 2.967945 2.479773 2.583686 1.559980 3.961330 2.998837 2.588326 0.000000 3.947358 5.142089 2.995403 3.552949 2.577569 3.017060 1.546644 3.966643 2.568210 4.465140 0.000000 3.947496 5.141424 2.995304 3.552982 2.577560 3.017091 3.966584 1.546613 4.465218 2.568270 5.154670 0.000000 5.141713 3.947872 3.553024 2.995345 3.017095 2.577565 2.568272 4.465210 1.546613 3.966585 1.548117 5.382145 0.000000 5.141794 3.946990 3.552904 2.995364 3.017055 2.577564 4.465147 2.568208 3.966643 1.546644 5.382109 1.548117 5.154670 0.000000 1.270614 6.770915 1.384443 5.011878 2.559717 3.825483 3.107194 3.107270 4.256166 4.256148 3.656716 3.656653 4.586523 4.586443 0.000000 6.770913 1.270614 5.011878 1.384443 3.825484 2.559718 4.256246 4.256070 3.107360 3.107110 4.586595 4.586375 3.656831 3.656542 6.312455 0.000000 2.458003 7.683432 2.449474 6.217139 3.889062 4.866088 4.489266 4.489113 5.023459 5.023247 4.694202 4.693706 5.476641 5.476184 1.532623 7.423968 0.000000 7.683428 2.458003 6.217139 2.449474 4.866088 3.889063 5.023325 5.023382 4.489156 4.489228 5.476294 5.476535 4.693817 4.694096 7.423966 1.532623 8.664950 0.000000 3.986839 4.842000 3.442410 2.657856 2.196741 2.870448 1.109271 2.804935 3.432330 4.291597 2.185498 4.241995 2.879474 4.637820 4.121869 3.838826 5.554757 4.299776 0.000000 2.409283 6.135910 2.703082 3.965088 2.171698 3.530305 1.104300 2.796759 3.992612 4.747937 2.195722 4.239026 3.525727 5.057542 2.804809 5.289009 4.226418 5.966153 1.774359 0.000000 2.409629 6.135581 2.703222 3.965030 2.171766 3.530340 2.796730 1.104295 4.748045 3.992652 4.239109 2.195702 5.057624 3.525685 2.805019 5.288827 4.226399 5.966122 3.112697 2.550802 0.000000 3.987064 4.841453 3.442410 2.657700 2.196738 2.870348 2.804957 1.109263 4.291567 3.432195 4.241996 2.185495 4.637774 2.879356 4.121949 3.838495 5.554644 4.299731 2.564302 3.112852 1.774351 0.000000 4.841649 3.987221 2.657769 3.442424 2.870379 2.196746 3.432216 4.291595 1.109264 2.804948 2.879367 4.637802 2.185495 4.242001 3.838628 4.122009 4.299843 5.554674 4.126537 4.245990 4.956873 4.858338 0.000000 6.135715 2.409903 3.965067 2.703221 3.530346 2.171767 3.992657 4.748037 1.104295 2.796741 3.525686 5.057629 2.195702 4.239108 5.288911 2.805100 5.966199 4.226425 4.246190 5.032567 5.642154 4.956828 1.774346 0.000000 6.135772 2.409020 3.965048 2.703085 3.530299 2.171697 4.747946 3.992608 2.796749 1.104300 5.057539 3.525726 4.239029 2.195722 5.288922 2.804735 5.966074 4.226399 4.956847 5.642050 5.032564 4.245973 3.112815 2.550804 0.000000 4.841799 3.986692 2.657784 3.442399 2.870415 2.196734 4.291567 3.432308 2.804943 1.109271 4.637791 2.879463 4.241989 2.185498 3.838689 4.121814 4.299663 5.554731 4.858414 4.956799 4.246170 4.126506 2.564301 3.112734 1.774364 0.000000 4.540540 5.846025 4.007004 4.278863 3.529076 4.007608 2.181378 4.763447 3.522540 5.508171 1.106835 6.077546 2.190773 6.364809 4.471801 5.213506 5.499917 5.877532 2.480801 2.547251 4.915332 4.890801 3.890261 4.359903 6.056419 5.735840 0.000000 3.563124 5.813475 2.696613 4.335170 2.869432 3.461560 2.174834 4.302241 2.879281 4.697781 1.107974 5.354301 2.183643 5.675296 3.114459 5.401680 3.886983 6.433215 3.089233 2.479669 4.441713 4.816087 2.749577 3.891185 5.359156 4.605605 1.775209 0.000000 3.563231 5.812834 2.696429 4.335155 2.869359 3.461532 4.302097 2.174819 4.697783 2.879319 5.354232 1.107971 5.675269 2.183628 3.114323 5.401451 3.886315 6.433398 4.816004 4.441513 2.479721 3.089243 4.605541 5.359158 3.891236 2.749661 6.327061 5.323438 0.000000 4.540746 5.845232 4.006922 4.278922 3.529101 4.007649 4.763446 2.181379 5.508260 3.522579 6.077587 1.106831 6.364869 2.190754 4.471758 5.213256 5.499356 5.877855 4.890848 4.915332 2.547233 2.480888 5.735852 6.056522 4.359909 3.890321 6.928035 6.327164 1.775221 0.000000 5.845579 4.541180 4.278973 4.006961 4.007656 3.529106 3.522579 5.508256 2.181379 4.763445 2.190752 6.364872 1.106831 6.077587 5.213436 4.471950 5.877995 5.499478 3.890328 4.359908 6.056523 5.735826 2.480882 2.547236 4.915329 4.890845 2.550989 2.484557 6.561560 7.382806 0.000000 5.813089 3.563675 4.335189 2.696482 3.461534 2.869370 2.879321 4.697767 2.174820 4.302112 2.183629 5.675267 1.107971 5.354239 5.401576 3.114550 6.433489 3.886460 2.749675 3.891240 5.359137 4.605502 3.089243 2.479720 4.441539 4.816014 2.484566 3.092990 6.156707 6.561553 1.775219 0.000000 5.813214 3.562684 4.335134 2.696562 3.461558 2.869421 4.697798 2.879278 4.302227 2.174833 5.675299 2.183643 5.354295 1.107973 5.401550 3.114236 6.433121 3.886842 4.605647 5.359176 3.891181 2.749565 4.816078 4.441690 2.479671 3.089233 6.561560 6.156795 3.092990 2.484559 6.327155 5.323439 0.000000 5.845672 4.540114 4.278809 4.006967 4.007600 3.529071 5.508175 3.522540 4.763448 2.181378 6.364806 2.190774 6.077546 1.106835 5.213321 4.471615 5.877390 5.499800 5.735868 6.056416 4.359903 3.890254 4.890802 4.915337 2.547248 2.480806 7.382725 6.561551 2.484567 2.550994 6.928035 6.327072 1.775210 0.000000 3.221211 5.183918 1.021003 3.972734 2.165357 2.507422 3.220566 3.220222 2.681355 2.680842 3.382265 3.381462 3.572464 3.571662 2.058369 5.039808 2.519974 6.395577 4.151962 3.612604 3.612414 4.151641 2.068498 3.546916 3.546582 2.067898 4.454824 2.976096 2.975086 4.454003 4.138581 4.451341 4.450713 4.137603 0.000000 5.183915 3.221211 3.972733 1.021003 2.507422 2.165357 2.680820 2.681379 3.220174 3.220616 3.571604 3.572524 3.381385 3.382344 5.039806 2.058368 6.395577 2.519974 2.067888 3.546580 3.546920 2.068511 4.151614 3.612356 3.612664 4.151991 4.137539 4.450667 4.451389 4.138647 4.453923 2.974996 2.976187 4.454906 4.407493 0.000000 2.561833 8.708346 3.363796 7.117513 4.699272 5.834538 5.127996 5.127582 6.034616 6.034195 5.390320 5.389328 6.348307 6.347435 2.152600 8.375674 1.099543 9.549541 6.171862 4.649159 4.648845 6.171554 5.345663 7.011964 7.011654 5.345261 6.064034 4.555101 4.553846 6.062861 6.734749 7.285400 7.284651 6.733620 3.587180 7.190771 0.000000 3.183629 7.644374 2.760007 6.366256 4.197285 4.967941 4.631307 5.107059 4.774855 5.237512 4.462943 5.398394 5.135743 5.966597 2.191309 7.493789 1.105907 8.795040 5.735513 4.491571 4.974076 6.122587 3.917985 5.675437 6.064358 4.465462 5.232719 3.506815 4.671636 6.307119 5.339290 6.177628 6.905789 6.395737 2.577430 6.641113 1.792963 0.000000 3.183989 7.643396 2.759566 6.365599 4.196824 4.967261 5.106778 4.630899 5.236933 4.773966 5.398297 4.462185 5.966306 5.134776 2.191381 7.492999 1.105907 8.794394 6.122277 4.973858 4.491529 5.735089 4.464848 6.063628 5.674572 3.917094 6.307137 4.671733 3.505990 5.232004 6.395569 6.905411 6.176729 5.338186 2.576446 6.640721 1.792976 1.790155 0.000000 8.708343 2.561832 7.117513 3.363796 5.834538 4.699273 6.034516 6.034297 5.127913 5.127671 6.348008 6.347738 5.389986 5.389667 8.375673 2.152600 9.549542 1.099543 5.345644 7.011938 7.011682 5.345281 6.171819 4.649187 4.648826 6.171604 6.734351 7.285162 7.284893 6.734021 6.063643 4.554660 4.554292 6.063259 7.190772 3.587179 10.474928 9.627281 9.626469 0.000000 7.644186 3.183678 6.366087 2.759943 4.967838 4.197110 4.774618 5.237696 4.630869 5.107005 5.135125 5.966962 4.462200 5.398736 7.493610 2.191346 8.794897 1.105908 3.917887 5.675340 6.064460 4.465704 5.735078 4.491224 4.973880 6.122478 5.338550 6.177051 6.906018 6.396307 5.231845 3.505935 4.672192 6.307503 6.641036 2.577145 9.627150 8.880355 9.058492 1.792960 0.000000 7.643575 3.183939 6.365766 2.759630 4.967363 4.197000 5.236750 4.774204 5.106835 4.631341 5.965943 5.135396 5.397958 4.462931 7.493174 2.191344 8.794534 1.105906 4.464607 6.063526 5.674670 3.917193 6.122389 4.974060 4.491882 5.735528 6.395001 6.905183 6.177307 5.338929 6.306756 4.671180 3.506875 5.232883 6.640798 2.576729 9.626596 9.058767 8.879614 1.792979 1.790155 0.000000 0.6888149 0.3188773 0.2752078 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11475 LenP2D= 37739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.22D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 221 221 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -806.319750793895 -806.303093524675 0.016657269220 -806.646858914959 -0.343765390283 -806.507083746323 0.139775168636 -806.780936996667 -0.273853250344 -806.814793035880 -0.033856039214 -806.815264251892 -0.000471216012 -806.815332887223 -0.000068635331 -806.815334906367 -0.000002019144 -806.814904514700 0.000430391667 -806.814905131931 -0.000000617231 -806.814905068689 0.000000063242 -806.814905154159 -0.000000085470 -806.814905163899 -0.000000009739 -806.814905164230 -0.000000000331 -806.814905164271 -0.000000000041 -806.814905164291 -0.000000000020 -806.814905164 17 8.033184920954e+02 -4.908970785535e+03 1.784302680682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24968912e-05 -4.93536986e-04 3.61820460e-06 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 8 8 7 7 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 0.023296484 -0.000169200 0.064844167 -0.023297674 0.000182306 -0.064846436 -0.004858758 0.000000675 0.005567681 0.004858177 0.000001512 -0.005564486 -0.000290600 -0.000016070 0.004975315 0.000291044 0.000004727 -0.004975162 0.009746489 -0.003175824 0.005606311 0.009765294 0.003131957 0.005626392 -0.009756776 -0.003123318 -0.005624777 -0.009753231 0.003187580 -0.005609844 0.002981653 -0.008001262 0.002306910 0.003034476 0.007974018 0.002345220 -0.003034698 -0.007980252 -0.002344286 -0.002980642 0.007996688 -0.002308443 -0.029527210 0.000166473 -0.055501223 0.029525485 -0.000180499 0.055504484 0.015070732 -0.000027074 -0.005945005 -0.015069313 0.000043321 0.005945474 -0.003830310 0.000409090 0.001025928 -0.005138405 0.002193080 -0.002959949 -0.005149991 -0.002148216 -0.002961853 -0.003833308 -0.000388942 0.001021668 0.003830319 0.000386710 -0.001022436 0.005146204 0.002146784 0.002958259 0.005142601 -0.002193816 0.002962116 0.003833649 -0.000410664 -0.001025331 0.000005453 -0.000443435 0.000558109 0.000148585 0.001374051 -0.000555483 0.000140832 -0.001372338 -0.000563949 0.000005219 0.000443209 0.000556528 -0.000005966 -0.000441028 -0.000554367 -0.000141279 0.001373177 0.000563598 -0.000148305 -0.001373004 0.000555953 -0.000004514 0.000445270 -0.000559795 0.003304249 -0.000000183 -0.004839149 -0.003304728 0.000005341 0.004838781 -0.001880622 -0.000001122 0.002073562 -0.002939090 -0.004319821 -0.003749720 -0.002921524 0.004345171 -0.003743731 0.001879718 -0.000006902 -0.002073826 0.002912548 -0.004351212 0.003740416 0.002947733 0.004313043 0.003752381 0.064846436 0.012417298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.825740328239 -806.825758310901 -0.000017982662 -806.825757096443 0.000001214459 -806.825758783809 -0.000001687366 -806.825758921038 -0.000000137229 -806.825758929334 -0.000000008296 -806.825758930013 -0.000000000679 -806.825758930046 -0.000000000034 -806.825758930022 0.000000000025 -806.825758930 9 8.027141581710e+02 -4.888108167836e+03 1.774115667477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.729512 -18.729512 -14.025127 -14.025124 -10.000936 -10.000934 -9.957260 -9.957211 -9.902825 -9.902825 -9.893292 -9.893291 -9.893282 -9.893272 -9.891541 -9.891531 -9.891459 -9.891451 -0.942727 -0.941557 -0.860549 -0.839128 -0.754112 -0.724936 -0.702815 -0.682001 -0.667877 -0.648633 -0.645600 -0.570587 -0.561872 -0.560867 -0.549979 -0.517759 -0.496367 -0.490361 -0.467856 -0.431311 -0.425624 -0.424765 -0.411805 -0.406396 -0.401994 -0.391497 -0.390833 -0.374851 -0.374729 -0.372910 -0.360205 -0.348556 -0.340273 -0.338475 -0.336634 -0.331323 -0.330806 -0.326708 -0.321469 -0.312596 -0.307727 -0.304713 -0.286001 -0.280436 -0.279869 -0.258203 -0.257099 -0.215379 -0.214451 -0.198108 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85921 0.96995 0.86822 1.28860 1.02864 1.06373 0.42689 0.39704 0.24836 1.13251 0.85921 0.96995 0.86822 1.28860 1.02864 1.06373 0.42689 0.39704 0.24836 1.15917 0.83106 0.81494 0.78157 0.95861 1.17603 0.97281 0.07739 0.51750 0.15620 1.15917 0.83106 0.81494 0.78157 0.95861 1.17603 0.97281 0.07739 0.51750 0.15620 1.17444 0.81386 0.72485 0.55437 0.78801 0.90606 0.83360 0.00062 -0.04674 -0.11749 1.17444 0.81386 0.72485 0.55437 0.78801 0.90606 0.83360 0.00062 -0.04674 -0.11749 1.17427 0.81411 0.71830 0.66680 0.93682 0.84595 0.88314 0.23274 0.06573 0.16513 1.17427 0.81411 0.71830 0.66676 0.93678 0.84605 0.88307 0.23270 0.06567 0.16517 1.17427 0.81411 0.71830 0.66675 0.93678 0.84606 0.88307 0.23270 0.06567 0.16516 1.17427 0.81411 0.71830 0.66680 0.93683 0.84595 0.88314 0.23274 0.06573 0.16514 1.17429 0.81423 0.72118 0.63394 0.88668 0.88140 0.88871 0.13285 0.13014 0.13672 1.17429 0.81423 0.72118 0.63394 0.88669 0.88125 0.88886 0.13308 0.12969 0.13694 1.17429 0.81423 0.72118 0.63394 0.88669 0.88125 0.88886 0.13308 0.12969 0.13694 1.17429 0.81423 0.72118 0.63394 0.88668 0.88140 0.88871 0.13285 0.13013 0.13672 1.17457 0.81421 0.79341 0.24404 0.86246 0.72622 0.88493 0.08205 0.16379 0.03353 1.17457 0.81421 0.79341 0.24404 0.86246 0.72622 0.88493 0.08205 0.16379 0.03353 1.17419 0.81429 0.72410 0.72756 0.91710 0.92264 0.89704 0.22639 0.20374 0.19799 1.17419 0.81429 0.72410 0.72756 0.91710 0.92264 0.89704 0.22639 0.20374 0.19799 0.51646 0.29953 0.50846 0.22647 0.50847 0.22650 0.51646 0.29951 0.51646 0.29951 0.50847 0.22651 0.50846 0.22645 0.51646 0.29953 0.51455 0.28112 0.51379 0.27833 0.51379 0.27835 0.51455 0.28112 0.51455 0.28111 0.51379 0.27835 0.51379 0.27833 0.51455 0.28112 0.49864 0.20178 0.49864 0.20178 0.50528 0.22968 0.50582 0.26253 0.50582 0.26257 0.50528 0.22968 0.50582 0.26254 0.50582 0.26255 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 O O N N 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 -0.283141 -0.283141 -0.445274 -0.445274 0.368413 0.368413 -0.502998 -0.502876 -0.502869 -0.503004 -0.400131 -0.400154 -0.400156 -0.400129 0.220775 0.220775 -0.805050 -0.805050 0.184011 0.265073 0.265033 0.184028 0.184031 0.265018 0.265087 0.184007 0.204330 0.207884 0.207862 0.204334 0.204337 0.207857 0.207888 0.204328 0.299583 0.299583 0.265035 0.231654 0.231609 0.265035 0.231641 0.231622 0.00000 2.21119636e-06 -4.25856626e-04 -1.60011154e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0011 0.0000 0.0011 -126.6615 -107.7727 -108.0645 0.0974 -23.6971 0.0696 -12.4952 6.3935 6.1017 0.0974 -23.6971 0.0696 0.0066 1.5322 0.0069 0.0010 0.5910 0.0035 0.0028 0.5120 0.0017 0.1101 -3750.9216 -1509.6244 -805.0166 3.9875 -242.6970 2.9185 -0.6906 40.6461 -0.5379 -846.6961 -773.0051 -375.2585 0.7630 20.6719 1.1727 0 -806.8257589 3.257E-9 5.577E-5 -9.2898908,4.7534315,4.5364592,0.0723995,-17.6181945,0.0517358 C01 [X(C14H24N2O2)] 0.0000022 -0.0004259 -0.0000016 @ -0.000019662 -0.000012891 -0.000020066 0.000019827 0.000001893 0.000020037 0.000286259 -0.000007731 0.000018026 -0.000286125 -0.000000120 -0.000018257 -0.000144091 0.000001567 -0.000057982 0.000144153 0.000000147 0.000058103 0.000023113 -0.000005624 0.000034942 0.000020806 0.000008130 0.000036467 -0.000021895 -0.000006298 -0.000033990 -0.000022194 0.000007359 -0.000037211 0.000019892 0.000066964 -0.000001080 0.000019681 -0.000068905 -0.000002415 -0.000020044 0.000068515 0.000002763 -0.000019573 -0.000067353 0.000000710 -0.000133262 0.000030490 -0.000088209 0.000133303 -0.000010817 0.000088153 -0.000109681 -0.000009789 0.000115449 0.000109655 0.000003788 -0.000115447 -0.000000420 0.000000341 0.000007092 0.000000107 0.000002724 -0.000012265 -0.000001441 -0.000002804 -0.000014321 -0.000001080 -0.000000610 0.000007292 0.000000965 0.000001034 -0.000007240 0.000000475 0.000003142 0.000013525 0.000000712 -0.000002347 0.000013026 0.000000486 0.000000047 -0.000007137 0.000016592 -0.000002157 0.000005594 0.000026666 -0.000023879 0.000000313 0.000027444 0.000024234 -0.000000797 0.000016823 0.000001797 0.000004468 -0.000016776 -0.000001939 -0.000004460 -0.000027507 -0.000023792 0.000001155 -0.000026602 0.000024294 -0.000000665 -0.000016667 0.000002025 -0.000005630 -0.000093434 -0.000001642 0.000027110 0.000093487 0.000000457 -0.000027093 -0.000006832 -0.000000573 0.000033095 0.000038455 0.000022947 -0.000053035 0.000036236 -0.000023655 -0.000050644 0.000006850 0.000000816 -0.000033090 -0.000037128 0.000023409 0.000050905 -0.000037573 -0.000023195 0.000052809 228.16199999999986 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000282554 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12257.inp" -scrdir="/scratch/" chk=000282554-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 000282554 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000084 0.008625 0.002743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.076276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.4526525716 228 528 228 69 69 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 42 42 42 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.421078 0.000000 2.340815 5.400820 0.000000 5.400818 2.340815 3.771488 0.000000 2.960246 4.476168 1.494063 2.478462 0.000000 4.476166 2.960248 2.478462 1.494063 1.589300 0.000000 3.117099 5.066306 2.479785 2.967988 1.559982 2.583697 0.000000 3.117296 5.065921 2.479820 2.967962 1.560036 2.583718 2.588325 0.000000 5.066081 3.117520 2.968002 2.479836 2.583728 1.560040 2.998844 3.961415 0.000000 5.066140 3.116886 2.967944 2.479772 2.583685 1.559979 3.961329 2.998836 2.588326 0.000000 3.947359 5.142088 2.995403 3.552949 2.577569 3.017061 1.546645 3.966643 2.568210 4.465139 0.000000 3.947496 5.141424 2.995304 3.552981 2.577559 3.017090 3.966583 1.546613 4.465217 2.568269 5.154669 0.000000 5.141712 3.947871 3.553024 2.995345 3.017094 2.577565 2.568272 4.465209 1.546612 3.966584 1.548116 5.382144 0.000000 5.141794 3.946990 3.552904 2.995363 3.017055 2.577564 4.465147 2.568208 3.966643 1.546644 5.382109 1.548117 5.154669 0.000000 1.270614 6.770915 1.384443 5.011877 2.559717 3.825483 3.107194 3.107269 4.256166 4.256147 3.656716 3.656653 4.586523 4.586442 0.000000 6.770913 1.270614 5.011878 1.384443 3.825484 2.559718 4.256247 4.256071 3.107360 3.107110 4.586595 4.586375 3.656831 3.656542 6.312455 0.000000 2.458003 7.683432 2.449474 6.217139 3.889062 4.866088 4.489265 4.489112 5.023459 5.023247 4.694203 4.693706 5.476641 5.476183 1.532623 7.423968 0.000000 7.683428 2.458003 6.217139 2.449474 4.866087 3.889063 5.023325 5.023383 4.489156 4.489228 5.476293 5.476534 4.693817 4.694096 7.423966 1.532622 8.664950 0.000000 3.986839 4.842000 3.442410 2.657857 2.196741 2.870448 1.109272 2.804935 3.432330 4.291597 2.185498 4.241994 2.879474 4.637820 4.121869 3.838826 5.554757 4.299776 0.000000 2.409283 6.135910 2.703082 3.965087 2.171698 3.530305 1.104300 2.796759 3.992612 4.747936 2.195722 4.239026 3.525726 5.057542 2.804809 5.289009 4.226418 5.966152 1.774359 0.000000 2.409630 6.135581 2.703222 3.965030 2.171766 3.530340 2.796729 1.104295 4.748045 3.992651 4.239109 2.195701 5.057623 3.525685 2.805018 5.288827 4.226399 5.966122 3.112697 2.550802 0.000000 3.987064 4.841453 3.442410 2.657700 2.196739 2.870348 2.804957 1.109264 4.291567 3.432195 4.241996 2.185495 4.637773 2.879356 4.121949 3.838495 5.554643 4.299731 2.564302 3.112852 1.774351 0.000000 4.841649 3.987221 2.657769 3.442423 2.870379 2.196746 3.432215 4.291594 1.109263 2.804948 2.879366 4.637801 2.185495 4.242000 3.838628 4.122010 4.299843 5.554674 4.126536 4.245989 4.956872 4.858338 0.000000 6.135715 2.409903 3.965067 2.703221 3.530346 2.171767 3.992657 4.748037 1.104295 2.796742 3.525686 5.057629 2.195701 4.239108 5.288911 2.805101 5.966199 4.226425 4.246191 5.032567 5.642154 4.956829 1.774346 0.000000 6.135772 2.409020 3.965048 2.703085 3.530298 2.171696 4.747946 3.992608 2.796749 1.104301 5.057538 3.525726 4.239028 2.195723 5.288922 2.804735 5.966074 4.226400 4.956847 5.642049 5.032564 4.245973 3.112814 2.550803 0.000000 4.841799 3.986692 2.657783 3.442398 2.870414 2.196733 4.291566 3.432308 2.804943 1.109271 4.637790 2.879463 4.241988 2.185498 3.838688 4.121814 4.299662 5.554731 4.858413 4.956798 4.246170 4.126506 2.564300 3.112734 1.774365 0.000000 4.540540 5.846025 4.007004 4.278864 3.529076 4.007609 2.181379 4.763447 3.522541 5.508171 1.106836 6.077546 2.190773 6.364810 4.471801 5.213507 5.499917 5.877532 2.480801 2.547251 4.915332 4.890801 3.890261 4.359903 6.056419 5.735840 0.000000 3.563124 5.813475 2.696613 4.335171 2.869433 3.461561 2.174835 4.302241 2.879281 4.697781 1.107974 5.354301 2.183643 5.675296 3.114459 5.401680 3.886983 6.433215 3.089234 2.479668 4.441713 4.816087 2.749577 3.891185 5.359156 4.605605 1.775209 0.000000 3.563232 5.812835 2.696429 4.335155 2.869359 3.461532 4.302097 2.174819 4.697784 2.879319 5.354232 1.107972 5.675269 2.183629 3.114323 5.401452 3.886315 6.433398 4.816005 4.441513 2.479722 3.089244 4.605541 5.359158 3.891237 2.749661 6.327062 5.323438 0.000000 4.540747 5.845232 4.006922 4.278921 3.529101 4.007648 4.763445 2.181379 5.508260 3.522579 6.077587 1.106831 6.364868 2.190754 4.471758 5.213255 5.499355 5.877855 4.890847 4.915332 2.547232 2.480887 5.735852 6.056522 4.359909 3.890321 6.928035 6.327164 1.775221 0.000000 5.845578 4.541179 4.278973 4.006961 4.007655 3.529106 3.522579 5.508255 2.181379 4.763445 2.190751 6.364871 1.106831 6.077586 5.213436 4.471950 5.877995 5.499477 3.890328 4.359907 6.056522 5.735825 2.480882 2.547235 4.915328 4.890844 2.550989 2.484557 6.561560 7.382805 0.000000 5.813088 3.563675 4.335188 2.696482 3.461533 2.869370 2.879321 4.697766 2.174819 4.302112 2.183628 5.675266 1.107971 5.354239 5.401576 3.114550 6.433488 3.886459 2.749674 3.891239 5.359136 4.605501 3.089243 2.479720 4.441538 4.816013 2.484566 3.092990 6.156707 6.561552 1.775219 0.000000 5.813214 3.562685 4.335134 2.696561 3.461558 2.869421 4.697798 2.879279 4.302228 2.174834 5.675300 2.183643 5.354295 1.107974 5.401551 3.114236 6.433121 3.886843 4.605647 5.359177 3.891181 2.749565 4.816078 4.441691 2.479672 3.089234 6.561561 6.156796 3.092991 2.484559 6.327155 5.323439 0.000000 5.845672 4.540114 4.278809 4.006967 4.007600 3.529071 5.508174 3.522540 4.763448 2.181379 6.364806 2.190774 6.077546 1.106836 5.213321 4.471615 5.877389 5.499800 5.735868 6.056416 4.359903 3.890254 4.890802 4.915337 2.547249 2.480807 7.382725 6.561551 2.484567 2.550994 6.928035 6.327071 1.775211 0.000000 3.221211 5.183918 1.021003 3.972733 2.165356 2.507422 3.220566 3.220221 2.681355 2.680842 3.382265 3.381462 3.572463 3.571662 2.058369 5.039808 2.519975 6.395577 4.151962 3.612603 3.612413 4.151641 2.068498 3.546916 3.546582 2.067897 4.454824 2.976095 2.975087 4.454003 4.138580 4.451340 4.450713 4.137603 0.000000 5.183915 3.221211 3.972733 1.021003 2.507422 2.165356 2.680820 2.681379 3.220173 3.220616 3.571604 3.572523 3.381384 3.382343 5.039806 2.058368 6.395576 2.519973 2.067888 3.546580 3.546920 2.068512 4.151613 3.612355 3.612663 4.151990 4.137539 4.450667 4.451389 4.138647 4.453922 2.974996 2.976188 4.454906 4.407492 0.000000 2.561833 8.708346 3.363796 7.117513 4.699272 5.834538 5.127996 5.127581 6.034616 6.034194 5.390321 5.389328 6.348307 6.347435 2.152600 8.375674 1.099542 9.549541 6.171862 4.649159 4.648845 6.171554 5.345662 7.011964 7.011654 5.345260 6.064034 4.555101 4.553846 6.062861 6.734748 7.285400 7.284651 6.733620 3.587180 7.190771 0.000000 3.183629 7.644375 2.760008 6.366256 4.197286 4.967941 4.631307 5.107059 4.774855 5.237511 4.462943 5.398394 5.135743 5.966597 2.191309 7.493790 1.105908 8.795040 5.735513 4.491571 4.974076 6.122587 3.917985 5.675438 6.064357 4.465461 5.232720 3.506815 4.671636 6.307119 5.339290 6.177627 6.905789 6.395737 2.577430 6.641113 1.792963 0.000000 3.183989 7.643396 2.759566 6.365599 4.196824 4.967261 5.106777 4.630898 5.236933 4.773966 5.398297 4.462185 5.966306 5.134775 2.191381 7.492999 1.105906 8.794393 6.122277 4.973858 4.491529 5.735089 4.464848 6.063629 5.674572 3.917093 6.307136 4.671733 3.505990 5.232004 6.395568 6.905410 6.176729 5.338186 2.576446 6.640721 1.792975 1.790155 0.000000 8.708344 2.561832 7.117514 3.363796 5.834538 4.699273 6.034516 6.034298 5.127914 5.127672 6.348008 6.347738 5.389986 5.389668 8.375674 2.152600 9.549542 1.099543 5.345645 7.011938 7.011682 5.345282 6.171818 4.649187 4.648827 6.171604 6.734352 7.285162 7.284894 6.734021 6.063643 4.554660 4.554292 6.063260 7.190772 3.587179 10.474928 9.627281 9.626469 0.000000 7.644187 3.183678 6.366087 2.759944 4.967838 4.197111 4.774619 5.237696 4.630869 5.107005 5.135125 5.966961 4.462200 5.398736 7.493610 2.191346 8.794898 1.105907 3.917887 5.675340 6.064461 4.465704 5.735078 4.491224 4.973880 6.122478 5.338550 6.177052 6.906019 6.396306 5.231845 3.505935 4.672192 6.307504 6.641036 2.577145 9.627150 8.880355 9.058492 1.792960 0.000000 7.643575 3.183938 6.365766 2.759630 4.967363 4.197000 5.236750 4.774204 5.106835 4.631341 5.965943 5.135395 5.397957 4.462931 7.493174 2.191343 8.794534 1.105906 4.464607 6.063526 5.674670 3.917193 6.122388 4.974060 4.491882 5.735528 6.395001 6.905183 6.177308 5.338928 6.306755 4.671180 3.506875 5.232883 6.640798 2.576729 9.626596 9.058768 8.879614 1.792979 1.790155 0.000000 C14H24N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s6;s7;s8;s9s11;s10s12;s1s3;s2s4;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6888150 0.3188773 0.2752078 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= 12246 NPrTT= 61176 LenC2= 11475 LenP2D= 37739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.22D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -806.333479479328 -806.232996047109 0.100483432219 -806.616751937851 -0.383755890742 -806.509139746308 0.107612191542 -806.776809891298 -0.267670144990 -806.825086978677 -0.048277087379 -806.825610064117 -0.000523085439 -806.825694851683 -0.000084787567 -806.825698655254 -0.000003803571 -806.825729907017 -0.000031251763 -806.825730541629 -0.000000634612 -806.825730489688 0.000000051940 -806.825730558699 -0.000000069011 -806.825730568932 -0.000000010233 -806.825730569143 -0.000000000211 -806.825730569202 -0.000000000059 -806.825730569164 0.000000000038 -806.825730569 17 8.027143439779e+02 -4.888108477062e+03 1.774115749943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791241. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.96D+02 5.83D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 4.59D+01 1.03D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 6.65D-02 3.04D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.08D-05 6.12D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.64D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.97D-13 5.01D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.87D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.305 -0.001 148.406 0.198 0.007 149.966 292.539 -0.013 220.300 -25.634 0.029 299.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3969.300S 2018-03-30T23:54:03.000+02:00 -18.72951 -18.72951 -14.02512 -14.02512 -10.00094 -10.00093 -9.95726 -9.95721 -9.90282 -9.90282 -9.89329 -9.89329 -9.89328 -9.89327 -9.89154 -9.89153 -9.89146 -9.89145 -0.94273 -0.94155 -0.86055 -0.83913 -0.75411 -0.72494 -0.70282 -0.68200 -0.66787 -0.64863 -0.64560 -0.57059 -0.56187 -0.56087 -0.54998 -0.51776 -0.49637 -0.49036 -0.46785 -0.43132 -0.42562 -0.42476 -0.41181 -0.40640 -0.40199 -0.39150 -0.39084 -0.37485 -0.37472 -0.37291 -0.36020 -0.34856 -0.34027 -0.33847 -0.33664 -0.33132 -0.33081 -0.32671 -0.32147 -0.31260 -0.30773 -0.30472 -0.28600 -0.28044 -0.27987 -0.25820 -0.25710 -0.21538 -0.21445 -0.19811 -0.19599 -0.02411 -0.02334 0.03335 0.04285 0.08042 0.08258 0.08969 0.09162 0.10276 0.10864 0.11243 0.11524 0.11918 0.12487 0.12993 0.13426 0.13896 0.14494 0.15162 0.15820 0.16158 0.16385 0.17109 0.17678 0.18001 0.18201 0.18206 0.18211 0.18520 0.19248 0.19314 0.20319 0.20640 0.21279 0.21614 0.21672 0.22257 0.22858 0.23391 0.23878 0.24851 0.25078 0.25832 0.26621 0.26700 0.27514 0.29262 0.29440 0.29575 0.29777 0.31109 0.31579 0.34048 0.34220 0.34700 0.35009 0.35334 0.36265 0.37150 0.38767 0.39285 0.39834 0.40876 0.41310 0.42605 0.43481 0.43576 0.43698 0.44034 0.49958 0.50055 0.50145 0.50319 0.51767 0.51938 0.52700 0.52991 0.53777 0.57852 0.58517 0.58621 0.59324 0.62006 0.63099 0.64049 0.65617 0.67266 0.67862 0.73098 0.77402 0.77535 0.79699 0.80035 0.81610 0.83189 0.85053 0.85183 0.86691 0.87476 0.90367 0.91828 0.93526 0.94418 0.96131 0.97441 0.99048 1.00450 1.01829 1.04324 1.04841 1.05505 1.06544 1.06725 1.07929 1.09841 1.10470 1.12037 1.12860 1.14445 1.14685 1.15677 1.16936 1.18977 1.19621 1.20789 1.21001 1.21620 1.23263 1.24429 1.26772 1.27697 1.27841 1.40401 1.42886 1.43045 1.44549 1.47204 1.53126 1.59760 1.70341 1.70625 22.40578 22.41179 22.46665 22.58002 22.61206 22.61406 22.62118 22.63302 22.63514 22.67264 22.68854 22.69808 22.70345 22.73801 31.52722 31.55249 41.56896 41.57089 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 O O N N 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 -0.283146 -0.283146 -0.445187 -0.445187 0.368083 0.368082 -0.502719 -0.502603 -0.502597 -0.502725 -0.400224 -0.400235 -0.400236 -0.400222 0.220752 0.220751 -0.805052 -0.805052 0.183970 0.265053 0.265011 0.183987 0.183991 0.264996 0.265067 0.183966 0.204340 0.207885 0.207861 0.204345 0.204347 0.207857 0.207889 0.204338 0.299581 0.299581 0.265034 0.231655 0.231611 0.265034 0.231643 0.231624 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 N N C C C C C C C C C C C C C C -0.283146 -0.283146 -0.145606 -0.145606 0.368083 0.368082 -0.053697 -0.053606 -0.053611 -0.053692 0.012001 0.011970 0.011967 0.012005 0.220752 0.220751 -0.076751 -0.076751 0.00000 -3.83058781e-06 4.25540173e-04 6.75201569e-07 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