Gaussian 09 GINC-KIMIK2025 CBGUSER 000257819 EM64L-G09RevD.01 22-Feb-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27841.inp" -scrdir="/scratch/" chk=000257819.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257819 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 16 16 14 14 12 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 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 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 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 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 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 23 23 23 24 24 24 21 22 19 21 41 20 22 42 6 7 25 26 8 27 28 9 29 30 10 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 23 24 43 44 45 46 47 48 1.2141 1.2141 1.4334 1.4124 1.021 1.4334 1.4124 1.021 1.5328 1.5372 1.1074 1.1078 1.5372 1.1074 1.1078 1.5036 1.1093 1.1087 1.5036 1.1093 1.1087 1.4035 1.4031 1.4035 1.4031 1.394 1.0902 1.394 1.0902 1.3942 1.0893 1.3942 1.0893 1.4055 1.0957 1.4055 1.0957 1.4105 1.0866 1.4105 1.0866 1.505 1.505 1.0976 1.1038 1.0976 1.0976 1.1038 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 21 20 20 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 3 3 15 4 4 16 1 1 3 2 2 4 21 21 21 43 43 44 22 22 22 46 46 47 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 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 21 41 41 22 42 42 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 3 23 23 4 24 24 43 44 45 44 45 45 46 47 48 47 48 48 126.1417 115.3661 118.4923 126.1418 115.366 118.4922 111.3936 110.2422 110.2015 109.6353 109.5764 105.6296 111.3937 110.2421 110.2016 109.6361 109.5757 105.6294 110.8067 109.9423 109.9998 110.3588 110.507 105.0798 110.8068 109.9415 110.0007 110.3596 110.5063 105.0796 120.4405 120.4327 119.1249 120.4404 120.433 119.1248 120.9609 119.8456 119.1936 120.9609 119.8452 119.1939 120.7406 119.8599 119.3995 120.7407 119.8603 119.399 119.489 120.0898 120.4211 119.489 120.0904 120.4206 119.5878 119.5565 120.8557 119.5877 119.5561 120.8562 122.5555 117.348 120.0964 122.5552 117.3483 120.0964 122.8002 123.6046 113.5952 122.8003 123.6046 113.5952 112.6011 109.551 112.6141 106.7566 108.2306 106.7604 112.6012 109.5511 112.614 106.7566 108.2306 106.7603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 41 41 19 19 41 41 22 22 42 42 20 20 42 42 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 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 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 15 17 15 17 1 23 1 23 16 18 16 18 2 24 2 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 12 14 12 14 12 14 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 16 43 44 45 43 44 45 46 47 48 46 47 48 -0.3185 179.702 179.682 -0.2975 -0.034 179.973 179.9655 -0.0275 -0.3171 179.7033 179.6835 -0.2961 -0.0343 179.9733 179.9651 -0.0273 179.8146 -58.2379 57.9719 -58.239 63.7084 179.9183 57.9711 179.9185 -63.8716 179.7442 -57.9943 57.2564 57.4471 179.7086 -65.0407 -58.0508 64.2108 179.4615 179.7261 -58.012 57.2385 57.4285 179.6905 -65.059 -58.0692 64.1927 179.4432 88.5922 -90.9033 -33.4261 147.0784 -149.2156 31.2889 88.6088 -90.8865 -33.4089 147.0957 -149.1982 31.3064 -179.7329 0.2179 -0.2309 179.7199 179.7478 -0.2009 0.2458 -179.703 -179.7329 0.2176 -0.231 179.7195 179.7478 -0.201 0.2459 -179.7029 0.0746 -179.9326 -179.8765 0.1163 0.0746 -179.9324 -179.8762 0.1168 -0.1049 179.9026 179.8441 -0.1485 -0.1049 179.9027 179.8441 -0.1483 -179.9094 0.0695 0.0978 -179.9232 -179.9095 0.0696 0.0976 -179.9234 179.9255 -0.0545 -0.082 179.9379 179.9256 -0.0546 -0.0821 179.9377 118.6067 -0.0283 -118.6762 -61.4004 179.9647 61.3167 118.6075 -0.0275 -118.6753 -61.4002 179.9648 61.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 94104 LenC2= 12767 LenP2D= 39549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00273 0.00333 0.00700 0.00700 0.00715 0.00718 0.01035 0.01037 0.01250 0.01250 0.01390 0.01390 0.01497 0.01500 0.01528 0.01528 0.01770 0.01771 0.01973 0.01998 0.02052 0.02052 0.02058 0.02064 0.02090 0.02090 0.02100 0.02100 0.02112 0.02117 0.02120 0.02120 0.03463 0.03464 0.04079 0.04081 0.04778 0.04782 0.05447 0.05448 0.07173 0.07173 0.07462 0.07462 0.08326 0.08330 0.09296 0.09341 0.12204 0.12207 0.12848 0.12849 0.14771 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16248 0.21810 0.21896 0.21952 0.21961 0.22000 0.22000 0.22067 0.22588 0.22958 0.23080 0.23326 0.23995 0.24240 0.24978 0.24986 0.25000 0.25000 0.25000 0.25010 0.28765 0.28872 0.29380 0.31686 0.31857 0.31999 0.32548 0.32679 0.32705 0.32738 0.32753 0.32835 0.32853 0.32881 0.32918 0.33147 0.33265 0.33722 0.33950 0.33952 0.33953 0.34022 0.34158 0.34775 0.34788 0.34889 0.34892 0.35189 0.35210 0.36128 0.40502 0.40599 0.41058 0.41081 0.41378 0.41600 0.43630 0.43948 0.44169 0.44172 0.44480 0.44847 0.44911 0.45618 0.45619 0.46614 0.47973 0.50271 0.82668 0.98039 RFO step: Lambda=-9.68242875D-06. 1 2 3 0.00280631 0.00000747 0.00000000 0.00000394 0.00000064 0.00000064 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 R47 R48 R49 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 2.39134 2.39135 2.69408 2.64313 1.93340 2.69410 2.64315 1.93340 2.91720 2.93698 2.09645 2.09586 2.93697 2.09648 2.09584 2.87431 2.09368 2.09435 2.87432 2.09372 2.09432 2.67974 2.68172 2.67977 2.68169 2.66682 2.07405 2.66683 2.07405 2.66113 2.07352 2.66112 2.07352 2.68404 2.06192 2.68403 2.06192 2.68587 2.07658 2.68586 2.07657 2.89405 2.89405 2.09038 2.07774 2.09043 2.09037 2.07773 2.09043 2.25203 2.00942 2.02173 2.25195 2.00942 2.02182 1.96718 1.91462 1.91667 1.90346 1.90384 1.85460 1.96739 1.91448 1.91672 1.90341 1.90379 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2.39176 2.39177 2.69469 2.64121 1.93347 2.69472 2.64123 1.93347 2.91771 2.93768 2.09598 2.09543 2.93767 2.09600 2.09540 2.87408 2.09341 2.09411 2.87409 2.09344 2.09407 2.67922 2.68099 2.67924 2.68096 2.66601 2.07366 2.66601 2.07366 2.66082 2.07307 2.66082 2.07306 2.68388 2.06209 2.68387 2.06208 2.68514 2.07586 2.68513 2.07586 2.89307 2.89306 2.08997 2.07713 2.08999 2.08997 2.07712 2.08999 2.25135 2.00894 2.02290 2.25133 2.00890 2.02296 1.96737 1.91476 1.91697 1.90361 1.90365 1.85398 1.96759 1.91464 1.91699 1.90354 1.90360 1.85395 1.96634 1.89478 1.89473 1.92138 1.92047 1.86297 1.96610 1.89494 1.89467 1.92148 1.92048 1.86300 2.11803 2.11298 2.05157 2.11823 2.11274 2.05159 2.13389 2.07973 2.06955 2.13383 2.07980 2.06954 2.11556 2.08589 2.08171 2.11560 2.08580 2.08178 2.08248 2.11856 2.08214 2.08250 2.11855 2.08214 2.10218 2.08924 2.09175 2.10213 2.08933 2.09172 2.15167 2.05083 2.08068 2.15164 2.05083 2.08071 2.16049 2.14108 1.98161 2.16049 2.14106 1.98163 1.94297 1.89398 1.94275 1.89755 1.88797 1.89770 1.94297 1.89398 1.94274 1.89755 1.88796 1.89771 -0.00723 3.13912 3.13640 -0.00044 0.00332 -3.14024 -3.14032 -0.00069 -0.00855 3.13780 3.13529 -0.00155 0.00421 -3.14077 -3.13964 -0.00144 3.13889 -1.01937 1.01219 -1.01935 1.10558 3.13714 1.01231 3.13723 -1.11439 3.12290 -1.02756 0.99135 0.99165 3.12438 -1.13990 -1.02619 1.10654 3.12545 3.12207 -1.02830 0.99070 0.99087 3.12369 -1.14049 -1.02687 1.10594 3.12494 1.53963 -1.56357 -0.57803 2.60195 -2.62660 0.55339 1.53838 -1.56449 -0.57941 2.60091 -2.62807 0.55225 -3.10227 0.04497 0.00223 -3.13372 3.10245 -0.04494 -0.00217 3.13363 -3.10167 0.04543 0.00251 -3.13358 3.10199 -0.04542 -0.00231 3.13347 0.00027 -3.13739 3.13625 -0.00141 0.00012 -3.13774 3.13624 -0.00162 -0.00038 3.13617 -3.13619 0.00035 -0.00050 3.13610 -3.13628 0.00031 -3.13962 -0.00286 -0.00188 3.13488 -3.13973 -0.00297 -0.00179 3.13496 3.13997 0.00293 0.00344 -3.13360 3.14021 0.00317 0.00362 -3.13342 2.08662 -0.00099 -2.08865 -1.05303 -3.14064 1.05488 2.08573 -0.00188 -2.08954 -1.05252 -3.14013 1.05539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000680 0.000140 0.009549 0.002807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095151e-05 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 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 23 23 23 24 24 24 21 22 19 21 41 20 22 42 6 7 25 26 8 27 28 9 29 30 10 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 23 24 43 44 45 46 47 48 1.2654 1.2654 1.4256 1.3987 1.0231 1.4257 1.3987 1.0231 1.5437 1.5542 1.1094 1.1091 1.5542 1.1094 1.1091 1.521 1.1079 1.1083 1.521 1.1079 1.1083 1.4181 1.4191 1.4181 1.4191 1.4112 1.0975 1.4112 1.0975 1.4082 1.0973 1.4082 1.0973 1.4203 1.0911 1.4203 1.0911 1.4213 1.0989 1.4213 1.0989 1.5315 1.5315 1.1062 1.0995 1.1062 1.1062 1.0995 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 19 19 21 20 20 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 3 3 15 4 4 16 1 1 3 2 2 4 21 21 21 43 43 44 22 22 22 46 46 47 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 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 21 41 41 22 42 42 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 3 23 23 4 24 24 43 44 45 44 45 45 46 47 48 47 48 48 129.0317 115.1313 115.8368 129.0272 115.131 115.8417 112.7111 109.6995 109.8173 109.0602 109.0821 106.2608 112.7231 109.6915 109.8201 109.0572 109.0792 106.2592 112.706 108.5864 108.5839 110.014 109.9501 106.8114 112.6945 108.5963 108.5799 110.0187 109.9502 106.813 121.336 121.0899 117.5352 121.3488 121.0754 117.5362 122.2743 119.178 118.5468 122.2711 119.1823 118.5458 121.2057 119.5352 119.2582 121.2079 119.53 119.2613 119.3159 121.3137 119.3699 119.317 121.3136 119.369 120.4661 119.679 119.8542 120.4629 119.6836 119.8528 123.3138 117.4829 119.2027 123.3094 117.4852 119.2048 123.7859 122.8239 113.3902 123.7847 122.8234 113.3918 111.255 108.6275 111.2538 108.7271 108.1832 108.7315 111.2535 108.6273 111.2551 108.7274 108.1833 108.7316 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 21 21 41 41 19 19 41 41 22 22 42 42 20 20 42 42 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 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 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 15 17 15 17 1 23 1 23 16 18 16 18 2 24 2 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 12 14 12 14 12 14 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 16 43 44 45 43 44 45 46 47 48 46 47 -0.4602 179.8282 179.6673 -0.0443 0.1081 -179.8559 -180.02 0.016 -0.5285 179.7533 179.6172 -0.101 0.0943 -179.8378 -180.0523 0.0156 180.1131 -58.1615 58.2675 -58.1599 63.5655 179.9945 58.2739 179.9993 -63.5717 178.9728 -58.8781 56.9064 56.8846 179.0337 -65.1818 -58.7734 63.3758 179.1603 178.9211 -58.9244 56.8651 56.8374 178.9919 -65.2187 -58.8154 63.3391 179.1286 88.0547 -89.6172 -33.2864 149.0417 -150.6528 31.6753 88.0112 -89.641 -33.338 149.0098 -150.7092 31.6386 -177.6846 2.6656 0.0671 -179.5827 177.6843 -2.644 -0.0732 179.5985 -177.6471 2.6895 0.0852 -179.5782 177.6598 -2.6692 -0.079 179.592 0.0335 -179.7131 179.6854 -0.0612 0.02 -179.7341 179.6855 -0.0687 -0.0208 179.6689 -179.6934 -0.0037 -0.0317 179.6658 -179.7036 -0.0061 -179.835 -0.1281 -0.0835 179.6234 -179.8455 -0.1319 -0.0865 179.6271 179.8468 0.1229 0.1576 -179.5663 179.8688 0.1385 0.1718 -179.5584 119.6475 0.0007 -119.6509 -60.3881 -180.035 60.3134 119.6536 0.0075 -119.6449 -60.4134 -180.0596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.369034 0.000000 2.307964 15.051941 0.000000 15.051744 2.307965 14.397980 0.000000 7.261680 8.715529 6.448475 7.953359 0.000000 8.715307 7.261813 7.953365 6.448472 1.532777 0.000000 6.615890 9.557694 5.743852 8.848323 1.537237 2.536038 0.000000 9.557388 6.615885 8.848330 5.743852 2.536038 1.537236 3.903812 0.000000 5.221386 10.969436 4.240326 10.281901 2.503229 3.865715 1.503639 5.039265 0.000000 10.969170 5.221385 10.281906 4.240327 3.865714 2.503229 5.039265 1.503638 6.330113 0.000000 4.145141 11.477467 3.749800 11.037238 3.326453 4.683696 2.523680 5.750425 1.403459 7.064936 0.000000 11.477353 4.145132 11.037388 3.749797 4.683923 3.326609 5.750698 2.523683 7.065159 1.403466 7.607684 0.000000 5.273513 11.930750 3.712345 11.025467 3.347125 4.695173 2.523298 5.773848 1.403127 7.079487 2.419787 7.993775 0.000000 11.930371 5.273513 11.025328 3.712349 4.694945 3.346972 5.773575 2.523293 7.079266 1.403120 7.993380 2.419786 7.630212 0.000000 2.806387 12.828186 2.489637 12.380034 4.551788 5.988601 3.810123 6.964127 2.434310 8.338889 1.393990 8.915290 2.803692 9.246624 0.000000 12.828080 2.806385 12.380165 2.489639 5.988776 4.551898 6.964351 3.810121 8.339076 2.434311 8.915286 1.393985 9.246964 2.803691 10.245687 0.000000 4.310112 13.238411 2.429376 12.369222 4.565886 5.996840 3.808325 6.983026 2.431547 8.350854 2.799000 9.249245 1.394198 8.931486 2.439903 10.537616 0.000000 13.238075 4.310111 12.369102 2.429376 5.996665 4.565777 6.982804 3.808326 8.350670 2.431547 9.248906 2.799000 8.931491 1.394204 10.537323 2.439903 10.257177 0.000000 2.918697 13.654855 1.433418 12.998590 5.062007 6.550451 4.311559 7.509199 2.807932 8.916734 2.418155 9.664079 2.423899 9.669446 1.405481 10.993023 1.410507 10.997497 0.000000 13.654645 2.918700 12.998595 1.433418 6.550451 5.062009 7.509201 4.311558 8.916735 2.807933 9.663917 2.418155 9.669611 2.423899 10.992884 1.405487 10.997637 1.410502 11.606669 0.000000 1.214113 15.791481 1.412372 15.301947 7.380131 8.880249 6.708197 9.734527 5.228145 11.174491 4.414832 11.815241 4.954499 12.025950 3.023054 13.172138 3.771229 13.362840 2.537231 13.896612 0.000000 15.791385 1.214114 15.302042 1.412371 8.880352 7.380194 9.734671 6.708193 11.174616 5.228144 11.815223 4.414825 12.026200 4.954500 13.172126 3.023052 13.363059 3.771227 13.896711 2.537232 16.129684 0.000000 2.400370 17.251289 2.441627 16.706967 8.762198 10.277067 8.105808 11.096376 6.608165 12.553775 5.891262 13.242631 6.153672 13.357923 4.507101 14.605614 4.846152 14.710949 3.823074 15.296693 1.505017 17.566734 0.000000 17.251170 2.400370 16.707022 2.441627 10.277121 8.762231 11.096453 8.105806 12.553843 6.608165 13.242574 5.891256 13.358108 6.153676 14.605567 4.507100 14.711112 4.846152 15.296748 3.823074 17.566704 1.505017 18.997598 0.000000 7.347109 9.273490 6.271008 8.297824 1.107358 2.179488 2.175632 2.774238 2.730625 4.167221 3.713712 5.204199 3.119235 4.779913 4.729346 6.489315 4.273233 6.150615 4.960383 6.893085 7.308898 9.334018 8.596946 10.691091 0.000000 6.806819 8.850450 6.294576 8.314467 1.107787 2.179290 2.175195 2.771649 2.734662 4.168147 3.091260 4.778372 3.745980 5.209117 4.255467 6.151153 4.755237 6.493434 4.965244 6.895291 7.059806 9.139156 8.469620 10.587913 1.764775 0.000000 9.273445 7.347026 8.298003 6.270779 2.179484 1.107356 2.774226 2.175641 4.167308 2.730492 5.204090 3.713698 4.780255 3.118907 6.489286 4.729259 6.150935 4.272916 6.893241 4.960169 9.334096 7.308735 10.691227 8.596744 2.547201 3.098948 0.000000 8.850055 6.807186 8.314302 6.294804 2.179294 1.107790 2.771658 2.175187 4.168062 2.734799 4.778032 3.091593 5.209226 3.745999 6.150835 4.255791 6.493463 4.755330 6.895136 4.965465 9.138875 7.060107 10.587670 8.469893 3.098955 2.547531 1.764774 0.000000 6.784572 9.221764 6.226993 8.742381 2.180991 2.769608 1.109251 4.199282 2.156826 5.162459 2.684828 5.622052 3.379167 6.018612 4.051743 6.779086 4.544245 7.113527 4.811724 7.449646 7.039567 9.499498 8.489117 10.872537 3.095741 2.541447 3.098938 2.542388 0.000000 7.334007 9.619463 6.212656 8.718330 2.181319 2.764440 1.108705 4.198133 2.158284 5.156345 3.387850 5.981415 2.677533 5.645957 4.553782 7.079568 4.047329 6.795517 4.815774 7.439938 7.298083 9.678244 8.625494 10.963984 2.548253 3.095607 2.540020 3.086397 1.760563 0.000000 9.221435 6.784517 8.742420 6.227006 2.769737 2.180983 4.199362 1.109255 5.162520 2.156837 5.621794 2.684765 6.018956 3.379233 6.778870 4.051700 7.113813 4.544303 7.449682 4.811735 9.499359 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7.161545 11.057857 8.618093 3.137600 2.582206 3.091265 2.523210 4.425568 4.766447 0.000000 9.839296 7.515536 8.814890 6.275812 2.786363 2.177466 4.237436 1.108265 5.232114 2.166126 6.080223 3.421391 5.727275 2.707795 7.188890 4.613349 6.882807 4.096181 7.548882 4.887123 9.813629 7.396088 11.084917 8.713815 2.561214 3.114154 2.535838 3.091308 4.765818 4.417917 1.779363 0.000000 4.719401 11.273985 4.661354 10.893009 3.470495 4.658072 2.765732 5.726283 2.175554 6.992607 1.097540 7.387711 3.423628 8.048971 2.162515 8.684167 3.902266 9.253126 3.431335 9.548640 5.168639 11.630030 6.695032 13.083367 4.103410 3.040445 5.301406 4.532243 2.521845 3.750484 5.471248 6.109983 0.000000 11.276519 4.719022 10.894404 4.661303 4.658751 3.470230 5.726231 2.766102 6.992940 2.175615 7.388087 1.097542 8.049624 3.423664 8.684956 2.162510 9.254047 3.902326 9.549707 3.431335 11.632041 5.168422 13.085521 6.694828 5.302306 4.533743 4.102366 3.039801 5.470475 6.109724 2.522758 3.751048 6.846079 0.000000 6.431204 12.008505 4.600311 10.785999 3.495815 4.652340 2.767868 5.733839 2.180149 6.966171 3.425575 8.029304 1.097261 7.325362 3.925599 9.222758 2.167354 8.604229 3.444634 9.484980 5.929285 11.900937 7.000592 13.146803 3.076135 4.154711 4.494713 5.294416 3.744223 2.507971 6.161278 5.471303 4.337884 8.075303 0.000000 12.010457 6.431064 10.786915 4.600369 4.651616 3.495795 5.733179 2.767470 6.965757 2.180076 8.028983 3.425551 7.325362 1.097259 9.222950 3.925563 8.604634 2.167384 9.485523 3.444618 11.902431 5.929292 13.148448 7.000738 4.493524 5.293748 3.076279 4.155291 6.160369 5.470824 3.743660 2.507063 8.074622 4.337878 6.779396 0.000000 2.216442 13.703612 2.749011 13.260091 5.449364 6.860844 4.748741 7.804815 3.467678 9.199311 2.186925 9.705478 3.919504 10.197508 1.091122 11.049725 3.437962 11.483421 2.174406 11.884378 2.798461 14.045979 4.322877 15.504342 5.697364 4.997993 7.441987 6.924905 4.820833 5.564765 7.497308 7.958150 2.502993 9.161882 5.016665 10.077538 0.000000 13.705199 2.216087 13.260624 2.748903 6.860812 5.448615 7.803775 4.748903 9.198686 3.467668 9.704957 2.186927 10.197207 3.919469 11.049634 1.091122 11.483436 3.437961 11.884559 2.174387 14.047104 2.798201 15.505648 4.322600 7.442052 6.925944 5.695432 4.997196 7.495583 7.956642 4.821619 5.565108 9.161032 2.502980 10.077257 5.016629 11.555102 0.000000 4.905664 14.300650 2.644667 13.156931 5.449431 6.840860 4.732784 7.795427 3.453308 9.164093 3.903617 10.188758 2.173243 9.619892 3.448344 11.463979 1.098877 10.950707 2.186911 11.817986 4.040168 14.256596 4.791049 15.542941 4.990454 5.731609 6.872450 7.431533 5.544516 4.795538 8.002057 7.463160 5.001109 10.101411 2.488589 9.055038 4.347762 12.281290 0.000000 14.302072 4.905627 13.157347 2.644688 6.840149 5.449142 7.794308 4.732642 9.163238 3.453342 10.188048 3.903675 9.619367 2.173289 11.463742 3.448339 10.950581 1.098876 11.818040 2.186890 14.257578 4.040204 15.544081 4.791198 6.871286 7.431321 4.989594 5.732008 8.000661 7.461841 5.544469 4.795111 10.100399 5.001168 9.054478 2.488714 12.281165 4.347731 11.419081 0.000000 3.222535 15.916052 1.023113 14.975562 6.987072 8.491886 6.275401 9.393214 4.781533 10.844522 4.521711 11.739012 3.943517 11.479071 3.381780 13.080132 2.538222 12.839812 2.078015 13.597385 2.061645 15.999066 2.499998 17.356509 6.664516 6.955483 8.725499 8.953473 6.875311 6.605032 9.376951 9.135481 5.491687 11.479270 4.622600 11.004935 3.752356 13.809352 2.298897 13.401738 0.000000 15.917114 3.222574 14.975662 1.023111 8.491266 6.986537 9.391846 6.275346 10.843441 4.781543 11.738065 4.521722 11.478297 3.943554 13.079617 3.381737 12.839397 2.538268 13.597140 2.078016 15.999710 2.061703 17.357320 2.500121 8.724554 8.953655 6.663030 6.955507 9.375193 9.133699 6.875551 6.604857 11.478032 5.491665 11.004148 4.622720 13.808937 3.752252 13.401439 2.298940 15.309199 0.000000 3.183452 18.110509 2.755321 17.318662 9.280847 10.789747 8.467046 11.728161 6.951910 13.185346 6.362930 13.976397 6.317761 13.905524 5.017094 15.327671 4.955431 15.257690 4.129785 15.937899 2.190272 18.278532 1.106180 19.665725 9.080267 9.128760 11.081116 11.124864 8.878059 8.852457 11.614637 11.549406 7.133827 13.611878 7.057223 13.487065 4.866774 15.983002 4.761607 15.861987 2.552178 17.702318 0.000000 2.568690 18.270613 3.369283 17.651531 9.624979 11.148736 8.965564 11.968701 7.466151 13.452914 6.606673 14.133208 7.090107 14.307346 5.195476 15.514567 5.800750 15.670304 4.676130 16.248410 2.151730 18.540064 1.099490 19.980767 9.495849 9.267313 11.602847 11.420518 9.286051 9.539611 11.689495 11.843559 7.191603 13.652995 7.968094 13.979164 4.714817 16.095878 5.841175 16.359378 3.569991 18.113541 1.792620 0.000000 3.183478 17.814697 2.754772 16.997522 8.984725 10.526931 8.455218 11.257837 6.951058 12.761350 6.363685 13.583878 6.315552 13.497118 5.018110 14.970752 4.952582 14.886414 4.128096 15.589061 2.190278 17.979527 1.106208 19.386004 8.662887 8.722298 10.910453 10.961520 8.976011 8.944266 11.058452 10.981649 7.137148 13.213229 7.055755 13.059103 4.871252 15.645104 4.759393 15.499720 2.551409 17.383584 1.791937 1.792691 0.000000 18.112031 3.183464 17.319268 2.755512 10.789503 9.280366 11.726764 8.467512 13.184396 6.952291 13.975518 6.362923 13.905074 6.318454 15.327356 5.016905 15.257704 4.956132 15.938032 4.130031 18.279714 2.190250 19.667225 1.106179 11.080947 11.125549 9.078756 9.128322 11.612484 11.547498 8.878851 8.853273 13.610543 7.133587 13.486657 7.058207 15.982751 4.866152 15.862238 4.762576 17.702909 2.552608 20.060685 20.375212 19.702635 0.000000 18.270297 2.568678 17.650320 3.369298 11.147473 9.623357 11.965830 8.965433 13.450440 7.466020 14.130870 6.606470 14.305219 7.090084 15.512679 5.195271 15.668553 5.800801 16.246821 4.676104 18.539388 2.151723 19.980321 1.099486 11.601683 11.420576 9.492752 9.265699 11.685852 11.839877 9.286652 9.539803 13.650340 7.191291 13.977051 7.968177 16.094086 4.714476 16.357774 5.841295 18.112278 3.570104 20.373230 20.633533 20.107197 1.792618 0.000000 17.813798 3.183458 16.995748 2.754636 10.525365 8.983175 11.255007 8.454708 12.758728 6.950690 13.581449 6.363569 13.494635 6.315055 14.968620 5.018081 14.884196 4.952146 15.587046 4.127915 17.978224 2.190292 19.384782 1.106208 10.908547 10.961184 8.659898 8.721318 11.055247 10.978034 8.976183 8.943633 13.210660 7.137092 13.056581 7.055208 15.643095 4.871383 15.497529 4.758806 17.381692 2.551229 19.699877 20.106369 19.500315 1.791937 1.792690 0.000000 1.1165137 0.0438626 0.0430745 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= 254 254 254 255 255 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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= 94104 LenC2= 12621 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.46D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 256 256 256 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.59802474065 -1034.54433713974 0.053687600913 -1034.95053204630 -0.406194906559 -1035.01606899272 -0.065536946420 -1035.14414978009 -0.128080787375 -1035.14941062102 -0.005260840934 -1035.15001829545 -0.000607674425 -1035.15015464187 -0.000136346419 -1035.15016081719 -0.000006175319 -1035.15010616436 0.000054652830 -1035.15010659782 -0.000000433462 -1035.15010652503 0.000000072790 -1035.15010671258 -0.000000187547 -1035.15010673292 -0.000000020345 -1035.15010673325 -0.000000000330 -1035.15010673333 -0.000000000076 -1035.15010673338 -0.000000000050 -1035.15010673 17 1.030893616975e+03 -5.900012468381e+03 2.089282088306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21378709e-03 2.65252985e+00 2.26186045e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 6 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 1 1 1 1 1 1 -0.017887806 -0.070728808 -0.002546598 0.017835640 -0.070788324 0.001342825 -0.003682018 -0.006107682 -0.000953325 0.003669847 -0.006115345 0.000850398 -0.002909975 -0.000370434 -0.002043564 0.002910508 -0.000436086 0.002035905 -0.001020702 -0.000111676 -0.005951382 0.001024777 -0.000192153 0.005947327 -0.008822349 -0.001211687 -0.008588735 0.008819096 -0.001381666 0.008564090 -0.002783973 -0.000131933 -0.000017079 0.002774856 -0.000141444 0.000020144 -0.001280527 0.004922712 0.000221118 0.001292998 0.004919000 -0.000143926 0.005490660 -0.016956509 0.002258628 -0.005525729 -0.016899909 -0.002551690 0.001993898 -0.000075184 0.001250595 -0.001980383 -0.000041263 -0.001252342 0.018469028 0.005089333 0.004239141 -0.018450394 0.005171378 -0.004145324 0.008447275 0.068932129 0.000451642 -0.008396209 0.068932254 0.000713373 0.017500276 -0.003885733 0.004048695 -0.017502216 -0.003798247 -0.004117498 -0.000093902 0.001468202 -0.000269561 -0.000141983 -0.001104188 -0.000460642 0.000100025 0.001470566 0.000288067 0.000134118 -0.001104910 0.000450754 -0.000518949 -0.000890080 0.002618007 -0.000565173 0.001296776 0.002340029 0.000510972 -0.000844027 -0.002616814 0.000572297 0.001338861 -0.002332813 -0.002335111 -0.003435450 -0.001170744 0.002324557 -0.003459706 0.001117543 -0.002862500 0.003965691 -0.001395028 0.002873662 0.003936564 0.001461008 -0.000622231 0.005055171 -0.000344316 0.000622732 0.005055288 0.000428875 0.005022779 0.005831948 0.000919696 -0.005023756 0.005851140 -0.000821597 0.002449170 -0.000267611 0.000574063 -0.002444913 -0.000255033 -0.000572544 0.000186592 0.004351821 -0.004121733 -0.003077788 -0.000115346 -0.000690669 -0.001551001 0.004525004 0.003643362 -0.000183644 0.004282931 0.004196776 0.003079804 -0.000131826 0.000691555 0.001557666 0.004585488 -0.003565692 0.070788324 0.012763575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.16351621149 -1035.16492349242 -0.001407280934 -1035.16451529762 0.000408194803 -1035.16496560078 -0.000450303161 -1035.16499156097 -0.000025960187 -1035.16502027619 -0.000028715224 -1035.16502020219 0.000000073999 -1035.16502066956 -0.000000467368 -1035.16502079215 -0.000000122591 -1035.16502081760 -0.000000025448 -1035.16502082132 -0.000000003717 -1035.16502082136 -0.000000000045 -1035.16502082138 -0.000000000018 -1035.16502082 13 1.029867752448e+03 -5.851885345285e+03 2.065678423122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.738930 -18.738929 -14.043905 -14.043903 -10.009637 -10.009634 -9.953046 -9.953042 -9.910045 -9.910044 -9.908667 -9.908660 -9.907522 -9.907521 -9.905425 -9.905420 -9.900762 -9.900758 -9.897055 -9.897050 -9.896453 -9.896451 -9.892527 -9.892447 -0.951780 -0.951778 -0.863787 -0.863782 -0.775165 -0.774055 -0.729562 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85920 0.97346 0.86245 1.30103 1.04447 1.03219 0.43219 0.22979 0.39114 1.13252 0.85920 0.97346 0.86246 1.30088 1.04394 1.03287 0.43221 0.22945 0.39147 1.15915 0.83112 0.82429 0.74550 0.97951 0.98329 1.15530 0.14362 0.14698 0.46886 1.15915 0.83112 0.82429 0.74550 0.97963 0.98344 1.15503 0.14380 0.14767 0.46801 1.17433 0.81421 0.72597 0.61719 0.85707 0.92066 0.86928 0.06073 0.21721 0.11035 1.17433 0.81421 0.72598 0.61719 0.85707 0.92064 0.86931 0.06069 0.21710 0.11040 1.17426 0.81415 0.72034 0.69666 0.86178 0.93189 0.88004 0.08195 0.27312 0.14526 1.17426 0.81415 0.72033 0.69667 0.86177 0.93191 0.88003 0.08196 0.27315 0.14528 1.17440 0.81397 0.75478 0.40197 0.89784 0.91070 0.76940 -0.14183 -0.28818 0.18070 1.17440 0.81397 0.75478 0.40197 0.89780 0.91059 0.76955 -0.14173 -0.28784 0.18025 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0.87564 0.94056 0.92128 0.16601 0.25747 0.20019 1.17419 0.81430 0.72474 0.72634 0.87570 0.94026 0.92151 0.16606 0.25703 0.20057 0.51371 0.27992 0.51352 0.27491 0.51370 0.27992 0.51353 0.27490 0.51299 0.27599 0.51328 0.28175 0.51298 0.27598 0.51329 0.28176 0.51580 0.25127 0.51580 0.25127 0.51641 0.25165 0.51641 0.25165 0.50588 0.18857 0.50588 0.18856 0.51579 0.27147 0.51579 0.27146 0.49863 0.19538 0.49863 0.19538 0.50523 0.25916 0.50493 0.22645 0.50524 0.25933 0.50523 0.25915 0.50493 0.22645 0.50524 0.25933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C 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 H H H H H H -0.258441 -0.258461 -0.437627 -0.437632 -0.366999 -0.366898 -0.579454 -0.579518 0.526250 0.526254 -0.414919 -0.414928 -0.404465 -0.404441 -0.357417 -0.357378 -0.451081 -0.451101 0.473367 0.473331 0.208720 0.208748 -0.800712 -0.800696 0.206372 0.211571 0.206377 0.211565 0.211016 0.204970 0.211032 0.204944 0.232928 0.232940 0.231949 0.231939 0.305550 0.305557 0.212737 0.212746 0.305995 0.305990 0.235612 0.268620 0.235430 0.235615 0.268618 0.235424 0.00000 6.76100435e-04 2.95762625e+00 2.60468234e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 7.5175 0.0662 7.5178 -112.6787 -142.3074 -148.3886 -0.0593 6.9149 0.0271 21.7795 -7.8491 -13.9304 -0.0593 6.9149 0.0271 0.3079 36.8337 0.0252 -0.8065 481.2205 4.1406 0.2645 -2.6811 0.4154 20.3105 -23702.7376 -1003.3872 -523.0203 -0.2215 579.1365 8.1630 -2.0847 5.6147 -2.4855 -5535.8053 -5115.2925 -262.0220 -5.0585 -66.1594 0.7612 0 -1035.1650208 7.432E-9 2.198E-4 16.1925433,-5.8356317,-10.3569116,-0.0440682,5.141035,0.0201363 C01 [X(C20H24N2O2)] 0.0006761 2.9576262 0.0260468 @ 0.000162471 -0.000026107 0.000006681 -0.000173235 -0.000026085 0.000022530 0.000792655 -0.000602516 0.000202163 -0.000801258 -0.000598476 -0.000195010 0.000070255 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0.000142499 -0.000162974 0.000039578 0.000004836 0.000151558 0.000026406 -0.000004654 0.000153993 -0.000017985 0.000027638 -0.000158720 0.000020590 -0.000026798 -0.000156627 -0.000025399 0.000171852 0.000015921 0.000051553 -0.000169832 0.000018016 -0.000049352 -0.000086124 -0.000228456 -0.000018028 0.000085751 -0.000227331 0.000009641 -0.000135162 0.000075875 -0.000034928 0.000134884 0.000075577 0.000040630 0.000073158 -0.000066930 0.000157387 -0.000180331 0.000072856 -0.000050058 0.000119901 -0.000077414 -0.000115226 -0.000076055 -0.000061530 -0.000159822 0.000179876 0.000072229 0.000054535 -0.000117444 -0.000081861 0.000114517 300.2261999999998 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000257819 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28386.inp" -scrdir="/scratch/" chk=000257819-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257819 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 16 16 14 14 12 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 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 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 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 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| 0.000825 0.000219 0.025712 0.008450 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.394528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.1741544855 288 672 288 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.872088 0.000000 2.350781 15.390814 0.000000 15.391806 2.350780 14.581302 0.000000 7.470363 8.944124 6.535039 8.053077 0.000000 8.945349 7.468505 8.053734 6.534239 1.543716 0.000000 6.801429 9.808709 5.808504 8.971577 1.554181 2.578980 0.000000 9.811540 6.801217 8.973162 5.808460 2.579158 1.554180 3.968763 0.000000 5.384874 11.254363 4.288279 10.430406 2.560070 3.935101 1.521021 5.139134 0.000000 11.256708 5.384607 10.431640 4.288254 3.935103 2.559902 5.138785 1.521027 6.456864 0.000000 4.293652 11.817085 3.773911 11.231756 3.402236 4.779607 2.562775 5.877458 1.418060 7.224398 0.000000 11.819278 4.293352 11.232846 3.773894 4.779821 3.401842 5.877015 2.562953 7.224334 1.418075 7.808839 0.000000 5.397519 12.211986 3.734326 11.170700 3.413648 4.773277 2.560582 5.878715 1.419107 7.207099 2.425979 8.152395 0.000000 12.213952 5.397328 11.171607 3.734323 4.772807 3.413470 5.878008 2.560390 7.206704 1.419091 8.152103 2.425992 7.758058 0.000000 2.930500 13.183548 2.504807 12.586286 4.641698 6.096654 3.871228 7.100807 2.477822 8.506386 1.411220 9.126522 2.828406 9.414123 0.000000 13.185250 2.930235 12.586925 2.504753 6.096541 4.641056 7.099860 3.871323 8.505834 2.477800 9.126074 1.411224 9.413914 2.828371 10.468225 0.000000 4.398672 13.537268 2.433672 12.526029 4.640806 6.083800 3.858973 7.094887 2.463271 8.485219 2.804777 9.419221 1.408207 9.065346 2.450985 10.717073 0.000000 13.538843 4.398591 12.526568 2.433702 6.083226 4.640429 7.093841 3.858853 8.484484 2.463282 9.418622 2.804836 9.064960 1.408206 10.716951 2.450997 10.398539 0.000000 3.000706 13.999207 1.425647 13.193808 5.158818 6.661900 4.384545 7.645703 2.864128 9.079664 2.443706 9.868901 2.456170 9.831177 1.420334 11.208749 1.421303 11.169760 0.000000 14.000602 3.000613 13.194169 1.425654 6.661418 5.158164 7.644464 4.384499 9.078784 2.864091 9.868155 2.443716 9.830637 2.456123 11.208464 1.420324 11.169585 1.421296 11.814053 0.000000 1.265441 16.205939 1.398685 15.546216 7.509510 9.027449 6.814965 9.906422 5.314436 11.375200 4.494350 12.073189 4.994504 12.216628 3.088199 13.443204 3.779679 13.568518 2.549564 14.150254 0.000000 16.206345 1.265447 15.545652 1.398693 9.026497 7.508195 9.904173 6.814857 11.373358 5.314311 12.071495 4.494197 12.215133 4.994440 13.441973 3.088032 13.567400 3.779683 14.149312 2.549529 16.446407 0.000000 2.459212 17.666475 2.449990 16.938081 8.886880 10.417708 8.210164 11.260097 6.693011 12.743798 5.983504 13.498068 6.178737 13.529137 4.590110 14.873519 4.840490 14.897210 3.840748 15.538626 1.531466 17.874820 0.000000 17.666640 2.459209 16.937334 2.450015 10.416696 8.885640 11.257749 8.210098 12.741813 6.692957 13.496222 5.983389 13.527486 6.178776 14.872116 4.589965 14.895930 4.840581 15.537513 3.840756 17.874609 1.531463 19.291143 0.000000 7.535491 9.488630 6.345370 8.384541 1.109396 2.183668 2.184571 2.811871 2.780040 4.222664 3.775884 5.285878 3.180330 4.845343 4.807865 6.585302 4.341119 6.225782 5.045950 6.992249 7.415333 9.461370 8.691028 10.805057 0.000000 7.025649 9.094016 6.390632 8.423767 1.109082 2.184949 2.184625 2.814488 2.794986 4.236224 3.175784 4.879472 3.814579 5.287130 4.352474 6.265167 4.834310 6.583511 5.068073 7.012938 7.206629 9.303757 8.620273 10.753370 1.774789 0.000000 9.489605 7.532119 8.385368 6.343447 2.183574 1.109409 2.811536 2.184540 4.222683 2.779416 5.285579 3.774672 4.846100 3.179788 6.585401 4.806159 6.226680 4.340042 6.992890 5.044279 9.462302 7.412670 10.806110 8.688460 2.541964 3.101578 0.000000 9.093876 7.023574 8.423486 6.390215 2.184976 1.109068 2.814249 2.184575 4.235845 2.795051 4.878530 3.175378 5.287272 3.814942 6.264369 4.351950 6.583520 4.834527 7.012595 5.067814 9.303538 7.205433 10.753217 8.619225 3.101653 2.545346 1.774771 0.000000 6.977947 9.477231 6.297152 8.872281 2.177306 2.802036 1.107930 4.248971 2.166685 5.258166 2.720304 5.746571 3.415131 6.122102 4.111215 6.914897 4.596046 7.226598 4.886188 7.587270 7.161012 9.681311 8.617565 11.054864 3.091181 2.523356 3.136581 2.581312 0.000000 7.515334 9.835698 6.275840 8.812814 2.177532 2.786530 1.108281 4.237595 2.166133 5.231769 3.421101 6.079587 2.708237 5.726560 4.613151 7.187580 4.096501 6.881552 4.887187 7.547272 7.395982 9.810719 8.713691 11.081872 2.535692 3.091403 2.561190 3.114410 1.779344 0.000000 9.480936 6.978594 8.874375 6.297544 2.802790 2.177445 4.249511 1.107946 5.259044 2.166762 5.747648 2.720878 6.123177 3.414952 6.916457 4.111803 7.228007 4.596091 7.589004 4.886520 9.684238 7.161545 11.057858 8.618093 3.137600 2.582206 3.091265 2.523210 4.425568 4.766447 0.000000 9.839296 7.515536 8.814890 6.275813 2.786363 2.177466 4.237436 1.108264 5.232114 2.166127 6.080223 3.421391 5.727275 2.707794 7.188891 4.613349 6.882808 4.096181 7.548882 4.887123 9.813628 7.396089 11.084917 8.713815 2.561214 3.114154 2.535837 3.091308 4.765818 4.417917 1.779364 0.000000 4.719401 11.273985 4.661354 10.893009 3.470495 4.658072 2.765732 5.726283 2.175554 6.992608 1.097540 7.387711 3.423627 8.048970 2.162515 8.684167 3.902266 9.253126 3.431335 9.548640 5.168638 11.630030 6.695032 13.083367 4.103409 3.040444 5.301405 4.532243 2.521845 3.750484 5.471248 6.109982 0.000000 11.276519 4.719022 10.894405 4.661303 4.658751 3.470230 5.726232 2.766102 6.992940 2.175615 7.388087 1.097542 8.049625 3.423664 8.684957 2.162510 9.254047 3.902326 9.549707 3.431335 11.632041 5.168422 13.085522 6.694828 5.302306 4.533743 4.102367 3.039802 5.470476 6.109725 2.522757 3.751048 6.846079 0.000000 6.431203 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13.260625 2.748903 6.860812 5.448615 7.803776 4.748904 9.198686 3.467668 9.704958 2.186928 10.197208 3.919469 11.049634 1.091122 11.483437 3.437961 11.884559 2.174387 14.047104 2.798201 15.505649 4.322600 7.442052 6.925944 5.695432 4.997196 7.495584 7.956642 4.821619 5.565109 9.161032 2.502981 10.077258 5.016630 11.555102 0.000000 4.905664 14.300650 2.644667 13.156931 5.449431 6.840860 4.732783 7.795427 3.453308 9.164094 3.903617 10.188757 2.173242 9.619891 3.448344 11.463979 1.098876 10.950708 2.186911 11.817986 4.040168 14.256596 4.791049 15.542940 4.990454 5.731609 6.872449 7.431533 5.544516 4.795538 8.002057 7.463160 5.001109 10.101411 2.488589 9.055038 4.347761 12.281290 0.000000 14.302072 4.905627 13.157348 2.644688 6.840149 5.449142 7.794308 4.732641 9.163238 3.453341 10.188048 3.903675 9.619367 2.173290 11.463743 3.448338 10.950582 1.098875 11.818041 2.186889 14.257578 4.040204 15.544082 4.791197 6.871287 7.431321 4.989595 5.732007 8.000661 7.461841 5.544469 4.795111 10.100399 5.001168 9.054478 2.488714 12.281164 4.347730 11.419081 0.000000 3.222535 15.916051 1.023113 14.975562 6.987072 8.491886 6.275400 9.393214 4.781533 10.844523 4.521711 11.739012 3.943517 11.479071 3.381780 13.080132 2.538222 12.839812 2.078015 13.597384 2.061646 15.999066 2.499999 17.356509 6.664515 6.955483 8.725498 8.953473 6.875311 6.605032 9.376951 9.135481 5.491686 11.479270 4.622600 11.004934 3.752356 13.809352 2.298897 13.401738 0.000000 15.917113 3.222574 14.975662 1.023111 8.491265 6.986537 9.391846 6.275345 10.843440 4.781542 11.738065 4.521721 11.478296 3.943554 13.079617 3.381736 12.839397 2.538267 13.597140 2.078016 15.999710 2.061703 17.357320 2.500121 8.724553 8.953654 6.663029 6.955506 9.375193 9.133699 6.875551 6.604857 11.478031 5.491665 11.004148 4.622720 13.808936 3.752252 13.401439 2.298939 15.309199 0.000000 3.183451 18.110508 2.755320 17.318662 9.280847 10.789747 8.467045 11.728162 6.951910 13.185346 6.362930 13.976397 6.317760 13.905524 5.017093 15.327670 4.955431 15.257691 4.129785 15.937898 2.190272 18.278532 1.106181 19.665725 9.080267 9.128760 11.081116 11.124864 8.878059 8.852457 11.614637 11.549406 7.133827 13.611878 7.057223 13.487065 4.866774 15.983002 4.761607 15.861987 2.552178 17.702318 0.000000 2.568690 18.270613 3.369282 17.651531 9.624979 11.148736 8.965563 11.968701 7.466151 13.452914 6.606673 14.133208 7.090107 14.307345 5.195476 15.514567 5.800749 15.670305 4.676130 16.248410 2.151730 18.540065 1.099490 19.980766 9.495849 9.267313 11.602846 11.420518 9.286051 9.539610 11.689495 11.843559 7.191603 13.652995 7.968093 13.979164 4.714818 16.095878 5.841175 16.359378 3.569992 18.113541 1.792619 0.000000 3.183477 17.814697 2.754772 16.997523 8.984725 10.526931 8.455217 11.257837 6.951058 12.761351 6.363685 13.583878 6.315551 13.497117 5.018110 14.970752 4.952581 14.886414 4.128096 15.589060 2.190278 17.979528 1.106207 19.386003 8.662887 8.722298 10.910453 10.961520 8.976011 8.944265 11.058453 10.981649 7.137147 13.213229 7.055755 13.059103 4.871252 15.645104 4.759393 15.499721 2.551409 17.383584 1.791937 1.792691 0.000000 18.112032 3.183465 17.319268 2.755512 10.789503 9.280366 11.726764 8.467512 13.184396 6.952291 13.975518 6.362923 13.905074 6.318455 15.327357 5.016905 15.257705 4.956132 15.938033 4.130031 18.279714 2.190250 19.667226 1.106179 11.080948 11.125549 9.078757 9.128322 11.612484 11.547499 8.878851 8.853274 13.610543 7.133588 13.486658 7.058208 15.982751 4.866152 15.862238 4.762576 17.702909 2.552609 20.060686 20.375213 19.702636 0.000000 18.270297 2.568679 17.650320 3.369298 11.147473 9.623358 11.965831 8.965433 13.450440 7.466020 14.130871 6.606470 14.305220 7.090084 15.512680 5.195271 15.668554 5.800801 16.246822 4.676104 18.539388 2.151723 19.980322 1.099487 11.601683 11.420576 9.492753 9.265699 11.685852 11.839877 9.286652 9.539804 13.650341 7.191292 13.977052 7.968177 16.094085 4.714476 16.357774 5.841295 18.112278 3.570105 20.373231 20.633533 20.107197 1.792618 0.000000 17.813797 3.183459 16.995748 2.754636 10.525365 8.983175 11.255007 8.454708 12.758727 6.950690 13.581449 6.363568 13.494635 6.315055 14.968620 5.018081 14.884196 4.952145 15.587046 4.127915 17.978224 2.190292 19.384782 1.106208 10.908547 10.961183 8.659898 8.721317 11.055247 10.978034 8.976183 8.943633 13.210660 7.137092 13.056581 7.055207 15.643094 4.871383 15.497529 4.758805 17.381691 2.551229 19.699876 20.106369 19.500315 1.791937 1.792691 0.000000 C20H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s3s15s17;s4s16s18;s1s3;s2s4;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1165137 0.0438626 0.0430745 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= 94104 LenC2= 12621 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.46D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 256 256 256 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.62309635333 -1034.46471116585 0.158385187478 -1034.94828725228 -0.483576086423 -1035.00667109610 -0.058383843824 -1035.15161380289 -0.144942706789 -1035.16376219912 -0.012148396230 -1035.16477444333 -0.001012244213 -1035.16496771582 -0.000193272489 -1035.16497727531 -0.000009559488 -1035.16502190718 -0.000044631871 -1035.16502223180 -0.000000324617 -1035.16502229544 -0.000000063644 -1035.16502238589 -0.000000090447 -1035.16502239752 -0.000000011633 -1035.16502239794 -0.000000000418 -1035.16502239809 -0.000000000145 -1035.16502239807 0.000000000014 -1035.16502240 17 1.029867729527e+03 -5.851885311807e+03 2.065678405396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049484. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.49D+02 1.49D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.67D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.41D-01 5.84D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.77D-04 1.08D-03. 79 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.60D-08 1.38D-05. 9 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.10D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.19D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.136 0.028 225.341 -37.934 0.061 133.822 572.957 0.046 516.003 -78.421 0.209 213.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.400S 2018-02-22T18:50:35.000+01:00 -18.73893 -18.73893 -14.04391 -14.04390 -10.00964 -10.00963 -9.95305 -9.95304 -9.91005 -9.91004 -9.90867 -9.90866 -9.90752 -9.90752 -9.90543 -9.90542 -9.90076 -9.90076 -9.89706 -9.89705 -9.89645 -9.89645 -9.89253 -9.89245 -0.95178 -0.95178 -0.86379 -0.86378 -0.77516 -0.77405 -0.72956 -0.71041 -0.69246 -0.67588 -0.67524 -0.67481 -0.65715 -0.62970 -0.59058 -0.57040 -0.56563 -0.55127 -0.53473 -0.52007 -0.51270 -0.51206 -0.48704 -0.48701 -0.43395 -0.43249 -0.42348 -0.42267 -0.41978 -0.40916 -0.40915 -0.40660 -0.38990 -0.38841 -0.38737 -0.37246 -0.37169 -0.36855 -0.36394 -0.35668 -0.35536 -0.35141 -0.34877 -0.34733 -0.34450 -0.34429 -0.31750 -0.31551 -0.31254 -0.30739 -0.30045 -0.29641 -0.29089 -0.28414 -0.27931 -0.26366 -0.25829 -0.22506 -0.22481 -0.20459 -0.20452 -0.19233 -0.18882 -0.04984 -0.04796 -0.03713 -0.03677 -0.00332 -0.00102 0.04380 0.04381 0.08169 0.08328 0.08851 0.09409 0.09776 0.10008 0.10235 0.10333 0.12117 0.12414 0.12892 0.13071 0.13205 0.13627 0.13630 0.14785 0.15147 0.15861 0.16424 0.16788 0.16845 0.17150 0.17573 0.17609 0.17693 0.17715 0.18150 0.19194 0.19384 0.19504 0.20224 0.20728 0.21408 0.22043 0.23182 0.23315 0.23568 0.24894 0.24896 0.25549 0.26281 0.26852 0.27250 0.27311 0.27647 0.27817 0.28792 0.28985 0.29741 0.30034 0.30950 0.30993 0.31384 0.31419 0.31949 0.32067 0.32660 0.33102 0.33661 0.33712 0.35059 0.35155 0.35211 0.35691 0.36234 0.36894 0.37854 0.37874 0.38234 0.38614 0.39263 0.40321 0.40546 0.40803 0.41300 0.41884 0.42146 0.43033 0.43773 0.43988 0.44917 0.45126 0.46356 0.46618 0.47177 0.48008 0.50074 0.50304 0.51287 0.51384 0.51936 0.52152 0.52789 0.53210 0.55686 0.57041 0.58300 0.59324 0.59743 0.61122 0.63214 0.63374 0.64129 0.64620 0.65380 0.65615 0.67506 0.69058 0.69157 0.69937 0.72377 0.74270 0.76007 0.76557 0.76639 0.77210 0.80954 0.81262 0.82515 0.82667 0.84421 0.86258 0.86294 0.88470 0.90452 0.91085 0.91215 0.94457 0.94818 0.94845 0.95365 0.95899 0.97649 1.00242 1.01503 1.02005 1.02203 1.02450 1.04633 1.04639 1.04649 1.05833 1.07116 1.07241 1.07691 1.10836 1.11732 1.13825 1.13986 1.14706 1.16400 1.18765 1.19183 1.22715 1.23065 1.24500 1.27562 1.28400 1.31846 1.35323 1.38684 1.39542 1.41094 1.41919 1.44998 1.47822 1.51830 1.67032 1.67081 22.30557 22.35314 22.40934 22.41153 22.52308 22.55142 22.57410 22.57997 22.58023 22.60719 22.60723 22.62588 22.64587 22.67778 22.68324 22.68961 22.72017 22.72123 22.78672 22.78925 31.49118 31.49128 41.54183 41.54192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C 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 H H H H H H -0.258445 -0.258461 -0.437617 -0.437634 -0.367008 -0.366906 -0.579464 -0.579527 0.526249 0.526245 -0.414925 -0.414908 -0.404442 -0.404446 -0.357397 -0.357388 -0.451096 -0.451104 0.473351 0.473343 0.208729 0.208757 -0.800711 -0.800700 0.206376 0.211573 0.206379 0.211570 0.211020 0.204971 0.211034 0.204949 0.232930 0.232935 0.231941 0.231938 0.305544 0.305563 0.212739 0.212742 0.305994 0.305990 0.235611 0.268620 0.235429 0.235615 0.268618 0.235425 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.258445 -0.258461 -0.131623 -0.131644 0.050942 0.051042 -0.163473 -0.163544 0.526249 0.526245 -0.181995 -0.181973 -0.172501 -0.172508 -0.051853 -0.051825 -0.238357 -0.238362 0.473351 0.473343 0.208729 0.208757 -0.061050 -0.061042 0.00000 5.47770055e-04 -2.95775609e+00 -1.58735509e-03 4.05136410e+02 2.80932713e-02 2.25340697e+02 -3.79335893e+01 6.10866489e-02 1.33822481e+02 -57.1459 -57.0597 -0.0010 -0.0006 0.0006 1.8046 5.1124 10.8893 17.6137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.0567 -56.9505 10.8834 20.1023 24.8525 30.3836 39.2412 71.4832 71.9086 80.7444 85.5490 101.6444 110.4940 149.6768 152.3725 168.3713 168.6431 262.6567 268.1346 290.0926 294.0839 323.9336 346.0599 372.7730 375.6849 405.7291 409.6681 410.0553 419.3791 501.0192 509.4329 539.1246 554.5912 583.1271 583.3775 626.3240 627.3867 637.0124 637.0865 642.5273 642.7747 734.1528 735.0984 739.0137 779.3264 784.9279 787.3086 825.5930 826.4905 835.3676 835.4478 862.5507 868.3924 895.4424 927.9970 929.3781 944.5841 945.4830 985.0101 985.0981 989.7990 989.9412 1002.8891 1009.0036 1011.9216 1030.0407 1030.0516 1044.1252 1048.2056 1064.4095 1091.6590 1129.2085 1138.1291 1190.7511 1191.0272 1215.0900 1215.2392 1221.4472 1221.5921 1234.5335 1237.2570 1262.4809 1262.5382 1281.6265 1285.3858 1300.2215 1315.1366 1316.4491 1336.2241 1348.4378 1373.4729 1373.5610 1375.9845 1376.4356 1407.5610 1407.6586 1448.8696 1448.9262 1465.6595 1466.7656 1468.9512 1468.9566 1478.9219 1489.0753 1498.0771 1498.2274 1509.4478 1511.0011 1592.4651 1592.6132 1625.2222 1625.3562 1633.7619 1634.0160 2962.1747 2966.1590 2975.3408 2979.7069 2984.6997 2984.7055 3001.5707 3016.8029 3035.9568 3050.9903 3070.0353 3070.0401 3099.2733 3099.3471 3120.7489 3120.8373 3129.7272 3129.7703 3133.8501 3133.8745 3194.6532 3194.6699 3520.5746 3520.6069 1.1070 1.0853 4.9642 4.6233 4.3607 4.0970 4.6280 5.2161 4.8953 3.6029 4.4753 2.8786 1.7219 3.8775 4.2138 4.3275 4.2946 4.3440 4.2974 3.4945 3.8276 4.1159 4.0231 3.2303 3.0804 3.9242 2.9602 3.0500 4.1231 3.4740 3.9256 2.6093 2.9407 2.9767 2.9740 5.7160 5.1689 1.1801 1.1788 5.2547 5.5912 3.5715 3.8227 1.0857 1.8093 1.8247 4.0166 1.5498 1.9983 2.3999 3.9967 1.4324 1.5345 1.4091 6.5180 5.7407 1.3771 1.3880 1.6704 1.6741 1.3783 1.3372 3.7452 2.6933 2.7313 1.6559 1.6557 5.4651 1.5623 2.5645 1.2759 1.3025 1.1738 1.1212 1.1230 3.8168 3.7340 2.1639 2.1035 1.3147 1.3859 2.0070 1.9946 1.2309 1.0679 1.4342 1.4291 1.4295 1.4259 1.5374 1.4947 1.4258 2.6379 2.8210 3.4946 3.4790 1.1317 1.1301 1.0709 1.0947 1.0471 1.0471 1.1037 1.1027 1.9123 1.9173 2.8677 2.8816 5.3764 5.3398 6.1193 6.1086 5.2664 5.3026 1.0593 1.0592 1.0597 1.0591 1.0382 1.0382 1.0984 1.1017 1.1044 1.1048 1.0984 1.0984 1.0874 1.0874 1.0910 1.0910 1.0958 1.0958 1.0979 1.0979 1.0943 1.0943 1.0763 1.0763 0.0021 0.0021 0.0003 0.0011 0.0016 0.0022 0.0042 0.0157 0.0149 0.0138 0.0193 0.0175 0.0124 0.0512 0.0576 0.0723 0.0720 0.1766 0.1820 0.1733 0.1950 0.2545 0.2839 0.2645 0.2562 0.3806 0.2927 0.3022 0.4273 0.5138 0.6003 0.4468 0.5329 0.5964 0.5963 1.3211 1.1987 0.2822 0.2819 1.2782 1.3611 1.1342 1.2171 0.3493 0.6474 0.6624 1.4669 0.6224 0.8043 0.9867 1.6436 0.6279 0.6818 0.6657 3.3072 2.9214 0.7239 0.7310 0.9549 0.9572 0.7956 0.7721 2.2194 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