Gaussian 09 GINC-KIMIK2072 CBGUSER 000278368 EM64L-G09RevD.01 25-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 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,9,10,7,8,15,12,5,6,11,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,14.1,15.1/rA:39OO1N1CCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s1s2s4;s3s4;s7;s8;s1;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5944.inp" -scrdir="/scratch/" chk=000278368.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 000278368 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 16 16 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 15 11 12 5 6 11 12 7 9 17 8 10 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.375 1.4656 1.2063 1.1544 1.569 1.5725 1.5372 1.4702 1.542 1.5312 1.1212 1.5437 1.5282 1.1225 1.5258 1.109 1.1097 1.5257 1.11 1.1083 1.0968 1.0965 1.0974 1.0969 1.0961 1.1002 1.0967 1.0967 1.0959 1.096 1.097 1.0966 1.5137 1.1053 1.1048 1.0969 1.1012 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 11 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 2 7 7 7 29 29 30 8 8 8 32 32 33 1 1 1 16 16 35 15 15 15 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 11 12 11 12 12 7 9 17 9 17 17 8 10 18 10 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 4 4 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 117.6936 112.7 110.0968 108.5636 108.6936 108.449 108.2298 111.1027 110.5857 106.7182 110.9501 109.2081 108.1294 110.8502 111.7151 106.236 110.9351 108.6108 108.302 111.9539 109.9795 110.2963 109.7807 109.2365 105.3835 111.9026 110.6801 110.0605 109.011 109.869 105.0924 112.5982 111.8496 110.7266 107.7142 106.7607 106.8844 110.9621 111.9691 111.9896 107.1975 107.2671 107.1865 121.9335 109.985 128.0781 110.9757 111.7297 111.8762 107.181 107.4006 107.433 111.9585 110.8684 111.7322 107.3456 107.5697 107.1204 109.9305 100.5933 108.5028 113.417 112.6476 110.9951 111.4061 111.1421 111.821 107.2446 107.7292 107.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 3 3 12 12 4 4 14 14 -1 -2 180.1512 estimate D2E/DX2|estimate D2E/DX2 178.1864 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 15 15 11 11 11 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 6 6 12 12 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 10 10 10 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 35 35 35 36 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 4 16 35 36 7 9 17 7 9 17 7 9 17 8 10 18 8 10 18 8 10 18 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 1.7463 -177.6318 77.011 -163.1289 -46.5803 59.708 -176.6263 -59.2475 -178.7585 -55.0928 62.286 -60.4469 63.2188 -179.4024 176.2326 51.9527 -65.9537 53.9064 -70.3735 171.7201 -63.5466 172.1735 54.2672 -43.7232 136.9472 80.1675 -99.1621 -162.2401 18.4303 -159.7853 77.8846 -37.9269 76.7572 -45.5729 -161.3844 -42.3353 -164.6654 79.5231 -58.4242 63.0407 -177.8614 65.3295 -173.2056 -54.1078 -174.9316 -53.4667 65.6312 158.722 36.9167 -78.8128 -76.5551 161.6397 45.9101 42.3657 -79.4396 164.8309 171.2444 -69.0227 51.4093 47.0121 166.745 -72.823 -72.0945 47.6384 168.0704 -179.2635 -59.7025 60.7987 -56.82 62.7409 -176.7578 58.2725 177.8334 -61.6653 58.7012 178.5511 -62.0352 -178.5399 -58.69 60.7237 -63.8731 55.9768 175.3905 171.9621 -68.5003 51.3457 60.238 179.7756 -60.3784 -66.9025 52.6352 172.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9567 LenP2D= 31327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.69D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00177 0.00348 0.00351 0.00372 0.00395 0.00407 0.00549 0.00749 0.00899 0.01325 0.02029 0.03306 0.03454 0.03508 0.03574 0.04684 0.04715 0.04790 0.04899 0.04995 0.05060 0.05096 0.05259 0.05377 0.05420 0.05434 0.05463 0.05528 0.05571 0.05581 0.05608 0.05620 0.05688 0.05798 0.05832 0.06321 0.07092 0.07434 0.08439 0.08484 0.08548 0.11676 0.12237 0.12302 0.13767 0.14835 0.15573 0.15777 0.15960 0.16000 0.16001 0.16001 0.16003 0.16003 0.16007 0.16020 0.16030 0.16040 0.16055 0.16094 0.16842 0.17463 0.18042 0.19061 0.19238 0.21376 0.21792 0.22482 0.24199 0.25136 0.25548 0.26669 0.27181 0.28507 0.28912 0.29314 0.29586 0.29670 0.29856 0.30801 0.31069 0.31149 0.31575 0.31975 0.32628 0.32763 0.32794 0.32849 0.33113 0.33240 0.33531 0.33936 0.34003 0.34011 0.34025 0.34052 0.34056 0.34059 0.34091 0.34104 0.34124 0.34164 0.34195 0.34458 0.35275 0.36756 0.37481 0.51155 0.93013 1.25023 RFO step: Lambda=-3.42574595D-08. 1 2 0.00051216 0.00000017 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.63606 2.83556 2.36062 2.25315 2.99926 3.02899 2.93003 2.80484 2.93518 2.92456 2.09090 2.94036 2.91996 2.09574 2.92019 2.09448 2.09105 2.91757 2.09160 2.09573 2.08929 2.08776 2.08482 2.08701 2.08589 2.08424 2.08853 2.08624 2.09190 2.08883 2.08811 2.09058 2.89230 2.08169 2.08613 2.08962 2.08399 2.08592 2.02829 1.98727 1.92910 1.89370 1.90512 1.86870 1.87580 1.95025 1.93196 1.84441 1.94674 1.89917 1.88708 1.93595 1.97841 1.83331 1.95224 1.86647 1.88940 1.98109 1.90639 1.91418 1.91007 1.88997 1.85809 1.97724 1.90990 1.90903 1.89538 1.91249 1.85584 1.94129 1.94954 1.92803 1.88610 1.88590 1.87022 1.91120 1.96013 1.94233 1.87126 1.89194 1.88441 2.15066 1.93516 2.19718 1.92855 1.95417 1.94225 1.87381 1.87936 1.88256 1.96000 1.93031 1.93454 1.87514 1.88284 1.87784 1.93503 1.80348 1.89033 1.95973 1.94323 1.92625 1.91114 1.93436 1.93971 1.88576 1.88686 1.90461 3.13880 3.07174 0.00998 -3.11211 1.49160 -2.68861 -0.64530 0.98789 -3.11415 -1.07507 3.13958 -0.96246 1.07662 -1.09094 1.09021 3.12929 3.03618 0.82291 -1.23642 0.87149 -1.34178 2.88208 -1.15401 2.91590 0.85657 -0.85866 2.30307 1.33993 -1.78152 -2.92229 0.23944 -3.03516 1.11144 -0.91876 1.07511 -1.06148 -3.09168 -1.00520 3.14140 1.11120 -1.15149 0.95756 3.03746 1.03165 3.14069 -1.06259 3.11912 -1.05502 1.02489 2.79793 0.68031 -1.34627 -1.25764 2.90793 0.88135 0.80810 -1.30952 2.94708 3.11578 -1.09059 1.02440 0.91112 2.98793 -1.18027 -1.14092 0.93589 3.05088 3.03666 -1.15871 0.94967 -1.11197 0.97584 3.08423 0.90676 2.99456 -1.18024 1.07129 -3.11732 -1.03606 -3.08613 -0.99155 1.08970 -1.06578 1.02880 3.11005 3.07231 -1.13217 0.98893 1.06483 -3.13965 -1.01855 -1.10505 0.97366 3.09475 0.00001 0.00001 0.00005 0.00007 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00043 0.00045 0.00027 0.00032 0.00034 -0.00001 -0.00010 -0.00011 -0.00014 -0.00022 -0.00024 -0.00008 -0.00017 -0.00018 -0.00047 -0.00044 -0.00046 -0.00048 -0.00044 -0.00047 -0.00056 -0.00052 -0.00055 0.00048 0.00048 0.00047 0.00040 0.00040 0.00038 0.00042 0.00042 0.00040 -0.00087 -0.00086 -0.00085 -0.00074 -0.00073 -0.00072 -0.00073 -0.00072 -0.00071 -0.00026 -0.00023 -0.00026 -0.00028 -0.00024 -0.00027 -0.00025 -0.00021 -0.00025 2.63608 2.83559 2.36066 2.25319 2.99923 3.02910 2.93005 2.80487 2.93519 2.92459 2.09089 2.94037 2.91997 2.09567 2.92019 2.09448 2.09106 2.91759 2.09159 2.09572 2.08930 2.08778 2.08487 2.08703 2.08592 2.08425 2.08855 2.08628 2.09193 2.08887 2.08813 2.09060 2.89232 2.08167 2.08614 2.08963 2.08400 2.08595 2.02829 1.98719 1.92920 1.89375 1.90497 1.86872 1.87586 1.95033 1.93198 1.84445 1.94665 1.89912 1.88708 1.93606 1.97828 1.83330 1.95220 1.86654 1.88943 1.98103 1.90637 1.91426 1.91007 1.88998 1.85810 1.97713 1.91003 1.90897 1.89543 1.91250 1.85582 1.94127 1.94959 1.92800 1.88612 1.88587 1.87023 1.91118 1.96013 1.94235 1.87130 1.89193 1.88438 2.15076 1.93514 2.19710 1.92855 1.95416 1.94226 1.87381 1.87937 1.88255 1.95999 1.93034 1.93453 1.87514 1.88284 1.87785 1.93508 1.80348 1.89034 1.95970 1.94320 1.92627 1.91120 1.93435 1.93968 1.88576 1.88684 1.90460 3.13878 3.07190 0.01009 -3.11196 1.49110 -2.68913 -0.64579 0.98791 -3.11417 -1.07506 3.13943 -0.96265 1.07645 -1.09092 1.09019 3.12929 3.03613 0.82294 -1.23635 0.87147 -1.34172 2.88218 -1.15404 2.91596 0.85667 -0.85773 2.30403 1.34072 -1.78070 -2.92153 0.24024 -3.03483 1.11183 -0.91841 1.07542 -1.06111 -3.09135 -1.00481 -3.14133 1.11161 -1.15117 0.95793 3.03786 1.03202 3.14112 -1.06214 3.11939 -1.05470 1.02523 2.79792 0.68022 -1.34638 -1.25778 2.90770 0.88111 0.80802 -1.30969 2.94690 3.11531 -1.09103 1.02394 0.91064 2.98749 -1.18073 -1.14148 0.93537 3.05033 3.03714 -1.15824 0.95014 -1.11157 0.97624 3.08461 0.90717 2.99498 -1.17983 1.07042 -3.11818 -1.03692 -3.08687 -0.99229 1.08898 -1.06651 1.02808 3.10934 3.07205 -1.13240 0.98867 1.06456 -3.13989 -1.01882 -1.10530 0.97344 3.09451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.002277 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.497591e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 15 11 12 5 6 11 12 7 9 17 8 10 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.3949 1.5005 1.2492 1.1923 1.5871 1.6029 1.5505 1.4843 1.5532 1.5476 1.1065 1.556 1.5452 1.109 1.5453 1.1083 1.1065 1.5439 1.1068 1.109 1.1056 1.1048 1.1032 1.1044 1.1038 1.1029 1.1052 1.104 1.107 1.1054 1.105 1.1063 1.5305 1.1016 1.1039 1.1058 1.1028 1.1038 -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 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 11 5 5 5 6 6 11 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 13 13 19 6 6 6 14 14 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 2 7 7 7 29 29 30 8 8 8 32 32 33 1 1 1 16 16 35 15 15 15 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 11 12 11 12 12 7 9 17 9 17 17 8 10 18 10 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 4 4 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 116.2122 113.8621 110.5292 108.5009 109.1551 107.0686 107.4756 111.7409 110.6933 105.6771 111.54 108.8145 108.122 110.9217 113.3546 105.0411 111.8551 106.9409 108.2547 113.5083 109.2283 109.6746 109.439 108.2876 106.4604 113.2872 109.4292 109.3796 108.5971 109.5774 106.332 111.2276 111.7006 110.4678 108.0657 108.0543 107.1557 109.5038 112.3072 111.2871 107.2154 108.4002 107.9689 123.2239 110.8763 125.8893 110.4978 111.9657 111.2828 107.3614 107.6796 107.8627 112.2995 110.5989 110.8413 107.4378 107.8788 107.5924 110.8693 103.3317 108.308 112.2842 111.3392 110.3659 109.5004 110.8304 111.137 108.046 108.109 109.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 3 12 4 14 -1 179.8397 -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 15 15 11 11 11 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 6 6 12 12 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 10 10 10 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 35 35 35 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 4 16 35 36 7 9 17 7 9 17 7 9 17 8 10 18 8 10 18 8 10 18 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 0.5717 -178.3109 85.4623 -154.0463 -36.973 56.6019 -178.4275 -61.5971 179.8846 -55.1449 61.6856 -62.5061 62.4645 179.2949 173.9602 47.1493 -70.8417 49.9327 -76.8782 165.1308 -66.1201 167.0689 49.078 -49.1976 131.9562 76.7723 -102.0738 -167.4351 13.7187 -173.9017 63.6807 -52.6411 61.5993 -60.8182 -177.14 -57.5937 -180.0113 63.6669 -65.9754 54.8641 174.0339 59.1089 179.9485 -60.8818 178.7125 -60.448 58.7217 160.3098 38.9791 -77.1354 -72.0573 166.612 50.4975 46.3007 -75.03 168.8555 178.5213 -62.4861 58.6938 52.2032 171.1959 -67.6242 -65.37 53.6227 174.8026 173.9881 -66.3894 54.4121 -63.711 55.9116 176.7131 51.9533 171.5759 -67.6226 61.3803 -178.6091 -59.3621 -176.8223 -56.8117 62.4353 -61.0647 58.9459 178.1929 176.0305 -64.8686 56.6614 61.0105 -179.8886 -58.3586 -63.3145 55.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 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2.568777 4.532233 0.000000 1.394945 1.249187 3.504104 1.550503 2.578577 2.569869 3.962746 2.937919 2.995320 3.261186 0.000000 3.677205 2.773009 1.192318 1.484256 2.493406 2.483711 3.020401 3.030767 2.996511 3.870044 2.447296 0.000000 5.249540 6.220402 5.102655 3.992467 2.591384 4.530821 1.545298 6.055972 3.104107 4.561157 5.167500 4.479155 0.000000 5.068957 4.825319 4.810668 3.968807 5.247350 2.589237 5.489640 1.543913 6.527989 3.214161 4.471839 4.253827 6.891688 0.000000 1.500514 2.758681 5.928386 3.824037 4.286036 4.449754 5.791383 4.639643 4.423117 4.365673 2.458958 4.898539 6.628749 6.005529 0.000000 2.496070 3.327391 6.587095 4.537004 5.313833 4.699662 6.713518 4.465549 5.725699 4.513494 3.227070 5.583273 7.680485 5.604789 1.530540 0.000000 2.488669 3.978545 4.507529 2.166177 1.106458 2.867393 2.178367 4.248423 2.164388 2.695797 2.771304 3.416240 2.810194 5.415847 3.873284 4.880194 0.000000 4.122248 4.280466 3.321990 2.172961 2.940794 1.109018 2.826287 2.157913 4.331383 2.165883 3.475907 2.565404 4.247410 2.693577 5.510364 5.808196 3.329615 0.000000 4.928165 5.079199 3.054913 2.860289 2.185149 3.509187 1.108349 4.794994 2.807278 4.267056 4.277191 2.694666 2.180914 5.650251 6.368672 7.290514 3.091966 3.019852 0.000000 4.544165 5.272455 4.042061 2.777297 2.189578 2.685629 1.106536 4.167415 3.517651 2.919483 4.224990 3.311978 2.164596 4.801137 6.041598 6.747257 2.534708 2.168935 1.774227 0.000000 3.991072 2.961341 3.073814 2.670954 4.224431 2.189028 4.812805 1.106825 5.136003 3.507916 2.938303 2.563320 6.336480 2.167640 4.904986 4.838060 4.672674 2.587133 4.772636 4.549294 0.000000 3.205173 3.029969 4.513045 2.978307 4.378016 2.190008 5.221824 1.109012 5.413261 2.736474 2.747941 3.655877 6.597007 2.181979 3.904965 3.481386 4.397244 3.073667 5.542005 4.868324 1.773503 0.000000 4.073173 3.919530 3.123585 2.883489 2.203746 4.379062 2.821671 5.400765 1.105603 5.174565 3.426224 2.716072 3.469874 6.720456 5.161574 6.409317 3.096521 4.514437 2.612191 3.820092 5.150645 5.768920 0.000000 2.755465 3.190798 4.127065 2.799812 2.209089 4.307340 3.534078 5.245086 1.104795 4.762646 2.595308 3.333142 4.112487 6.707272 3.603142 5.002616 2.527044 4.841785 3.820926 4.372684 5.177534 5.268778 1.788994 0.000000 4.011349 4.783790 4.705659 3.542118 2.192330 4.851237 2.823232 6.121099 1.103241 5.120485 3.976237 4.022583 2.765421 7.413431 5.053410 6.428722 2.496538 5.082170 3.183708 3.841068 6.166870 6.348849 1.787608 1.776729 0.000000 4.078776 5.151563 5.631953 3.579247 4.122147 2.178703 4.342692 2.746308 5.607482 1.104396 4.197546 4.651876 5.341011 2.827173 5.186074 5.060252 3.762417 2.528346 5.027350 3.540774 3.806451 2.941690 6.199195 5.860243 6.183743 0.000000 3.506784 4.954814 5.235286 2.928754 2.782404 2.213758 2.944328 3.537214 4.262587 1.103803 3.771532 4.172255 3.706163 4.140604 4.834101 5.223322 2.251657 2.493894 3.862069 2.317373 4.373284 3.800064 4.977625 4.661412 4.640768 1.777542 0.000000 2.433652 4.014580 5.420656 2.882974 3.342763 2.200325 4.160346 2.895927 4.591684 1.102931 2.966302 4.270749 5.102727 3.737591 3.471742 3.541214 2.740206 3.094984 4.957402 3.770513 3.811401 2.625993 5.359251 4.576157 5.172409 1.790285 1.784933 0.000000 6.233229 7.122805 5.603044 4.781603 3.541911 5.095417 2.192146 6.597471 4.130932 5.122953 6.085749 5.119337 1.105200 7.238296 7.648376 8.625013 3.792342 4.598550 2.549711 2.455836 6.887801 7.249234 4.342049 5.173929 3.806315 5.741634 4.228071 5.809110 0.000000 5.546813 6.378647 5.243663 4.406081 2.924701 5.245091 2.209753 6.718571 2.848774 5.406053 5.429999 4.732743 1.103993 7.686207 6.829087 8.029028 3.261188 5.035281 2.521223 3.097661 6.871209 7.218130 3.081058 3.862512 2.243325 6.273880 4.621521 5.832565 1.780010 0.000000 5.058531 6.419396 5.854021 4.272664 2.823193 4.687313 2.203448 6.239118 3.426246 4.357256 5.269742 5.065240 1.106988 7.069532 6.361597 7.390366 2.589983 4.573873 3.110090 2.570325 6.674223 6.640864 4.071011 4.261290 2.967718 5.122958 3.378789 4.763154 1.786055 1.787163 0.000000 5.232289 5.438495 5.676896 4.426823 5.516143 2.887361 5.717364 2.213730 6.906636 2.945407 4.915131 4.988133 6.986066 1.105359 6.143149 5.647582 5.481430 3.038572 6.054111 4.910403 3.107100 2.560402 7.243127 7.093873 7.697521 2.224372 3.841268 3.448027 7.299459 7.870167 7.012407 0.000000 5.677020 5.145236 5.342000 4.764335 6.160841 3.543940 6.499648 2.192045 7.341772 4.191642 5.032236 4.910771 7.936923 1.104979 6.416194 5.819014 6.350154 3.723061 6.593339 5.865864 2.491307 2.521176 7.481519 7.421287 8.284196 3.787133 5.177738 4.549574 8.304490 8.689851 8.130727 1.781806 0.000000 5.716078 5.371432 4.574086 4.183533 5.348234 2.849831 5.297266 2.196108 6.643580 3.646147 4.989929 4.208807 6.691975 1.106287 6.797628 6.557697 5.661843 2.502120 5.308320 4.548209 2.532184 3.106825 6.711927 6.981699 7.499088 3.269581 4.376436 4.395321 6.893293 7.502778 6.998115 1.787884 1.784318 0.000000 2.056045 3.748646 6.707721 4.457698 4.565694 5.094621 6.041106 5.494579 4.610195 4.751018 3.278359 5.640202 6.643222 6.813058 1.101583 2.198799 3.953185 6.119468 6.735458 6.334276 5.857558 4.793523 5.485495 3.785796 5.016472 5.585346 5.024518 3.798688 7.686031 6.799880 6.223645 6.829818 7.301262 7.587653 0.000000 2.123885 2.438508 5.762629 4.071766 4.583993 4.957565 6.128658 5.053932 4.404479 5.157382 2.576309 4.871907 6.997811 6.501435 1.103933 2.188808 4.390473 5.968597 6.554252 6.515565 5.082157 4.381932 4.978320 3.439804 5.089993 6.022417 5.627227 4.377744 8.043570 7.055698 6.857481 6.798310 6.834323 7.242673 1.810684 0.000000 3.448701 4.127531 7.534863 5.583653 6.302513 5.803516 7.741999 5.504553 6.568947 5.586172 4.197812 6.575020 8.647885 6.592139 2.166845 1.105779 5.842693 6.911581 8.318679 7.819006 5.820684 4.483667 7.251128 5.743550 7.218819 6.093836 6.266333 4.580048 9.621219 8.937552 8.317135 6.618408 6.706972 7.577046 2.542814 2.545080 0.000000 2.799770 2.859663 6.078568 4.340429 5.405203 4.415076 6.747410 3.858575 5.873283 4.523965 3.042807 5.177576 7.884674 4.971034 2.181546 1.102798 5.165943 5.493361 7.191306 6.734498 4.090522 2.836618 6.402266 5.206659 6.713675 4.995288 5.383149 3.715269 8.784001 8.257595 7.730670 5.164625 5.040153 5.936726 3.111297 2.516086 1.787298 0.000000 2.739722 4.019304 6.959464 4.683307 5.378863 4.535328 6.653824 4.378128 6.027683 4.022414 3.639436 5.884741 7.564111 5.326202 2.186186 1.103824 4.791860 5.624693 7.341243 6.539279 4.983662 3.392159 6.800285 5.444603 6.661452 4.420905 4.725888 2.979410 8.447624 8.037079 7.169557 5.158912 5.609512 6.309834 2.550105 3.108455 1.788841 1.797855 0.000000 0.5596874 0.4142963 0.3423926 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= 202 202 202 202 203 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9531 LenP2D= 31060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.87D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.963541423556 -712.982107727068 -0.018566303512 -713.234445239659 -0.252337512591 -712.366578292364 0.867866947295 -713.318206671089 -0.951628378726 -713.401718621802 -0.083511950713 -713.402781223047 -0.001062601244 -713.402848218269 -0.000066995223 -713.402872174687 -0.000023956418 -713.402877835606 -0.000005660919 -713.403006044968 -0.000128209361 -713.403006592792 -0.000000547825 -713.403006457191 0.000000135601 -713.403006625581 -0.000000168390 -713.403006634489 -0.000000008909 -713.403006634609 -0.000000000120 -713.403006634850 -0.000000000240 -713.403006634848 0.000000000001 -713.403006635 18 7.104842115839e+02 -4.114551794541e+03 1.463783681316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.61922034e-01 9.85103536e-01 -1.79084891e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 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 -0.011391836 0.005605915 -0.014455023 0.028427984 -0.022183707 0.057160232 -0.041849756 -0.039578351 0.063568228 -0.002319016 0.003597229 -0.000097332 0.002100892 0.002225448 -0.005869642 -0.002676857 -0.005309141 -0.001137952 -0.001279725 -0.006772725 0.000099368 0.000543735 -0.001894003 0.007335806 -0.001115596 0.006825520 0.001671166 0.002656716 0.003251870 -0.008231984 -0.026286769 0.013039020 -0.037925795 0.039655893 0.035593994 -0.057204349 -0.005613298 0.001449402 -0.001556564 0.003203713 -0.005024082 -0.000638427 0.000054344 0.010518873 -0.001634103 0.008529583 -0.007612905 0.001867525 -0.004752766 -0.004961272 0.007657864 0.009106294 0.001212179 0.003447173 0.001407178 0.000692341 0.000420739 -0.001469152 0.003203912 -0.000768353 -0.001278174 0.000476850 -0.002014860 0.000045524 0.001028174 -0.001369137 -0.002299893 -0.004473346 0.003915706 0.004521832 0.002391782 0.001068811 -0.002509614 0.003576090 -0.002159489 -0.000300598 -0.004861108 -0.002720741 -0.003745072 0.002548376 -0.003291632 0.000226201 -0.000174990 0.000665675 -0.005258001 -0.001653767 -0.001802526 -0.001040871 0.004841334 0.002490640 0.004426884 0.000744780 -0.005315948 0.001315794 0.000636025 -0.006181477 0.003726017 -0.003820080 0.001325073 -0.005997745 -0.001450210 0.001030977 0.006432789 0.000625305 0.003744754 0.002606170 0.000767418 -0.000337338 0.004135625 0.003952295 0.000545899 -0.000540052 -0.000096330 0.002068108 -0.001398379 0.001061887 -0.005371072 0.063568228 0.013744878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.416285922344 -713.416298870490 -0.000012948146 -713.416298843973 0.000000026517 -713.416298881806 -0.000000037833 -713.416298890250 -0.000000008444 -713.416298890966 -0.000000000716 -713.416298890968 -0.000000000002 -713.416298891006 -0.000000000037 -713.416298891 8 7.096621220788e+02 -4.073815608177e+03 1.443984855065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 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 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 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105.846861 105.837519 7.096621220788D+02 PT5325.800S 2018-03-25T14:07:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 -0.275544 -0.173435 0.023344 0.238991 -0.062018 -0.067534 -0.399427 -0.411317 -0.787214 -0.784303 0.142452 -0.285816 -0.723819 -0.726754 -0.260748 -0.687358 0.244214 0.209843 0.229593 0.204028 0.250603 0.207414 0.248036 0.237942 0.218790 0.220622 0.228351 0.257149 0.226156 0.218296 0.212150 0.210279 0.226967 0.221744 0.220194 0.234092 0.228787 0.260462 0.224789 0.00000 -9.96749 -9.94214 -9.92723 -9.92200 -9.90411 -9.89882 -9.89725 -9.89031 -9.88849 -9.88682 -9.88682 -1.01918 -0.94168 -0.83418 -0.77917 -0.72759 -0.71282 -0.68650 -0.65753 -0.64463 -0.60728 -0.58616 -0.57225 -0.53064 -0.51938 -0.51209 -0.47574 -0.44288 -0.43122 -0.42552 -0.42094 -0.40740 -0.39939 -0.39659 -0.37743 -0.37218 -0.36578 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85925 0.94801 0.91339 1.07728 1.14684 1.18964 0.28199 0.34259 0.38687 1.13253 0.85911 0.97601 0.86408 1.20235 1.11718 1.05648 0.36487 0.38479 0.24857 1.16043 0.82960 0.95210 0.75555 0.88476 0.87455 0.95094 0.20919 0.20919 0.18219 1.17439 0.81370 0.72529 0.62821 0.85270 0.88037 0.85315 -0.05740 -0.05876 -0.05747 1.17437 0.81404 0.72089 0.62585 0.86681 0.83806 0.89341 0.03200 0.02086 0.09355 1.17439 0.81400 0.72323 0.61599 0.90808 0.84716 0.83262 0.12541 0.04480 -0.00385 1.17428 0.81420 0.72081 0.64121 0.86169 0.88647 0.91261 0.08544 0.13143 0.17315 1.17428 0.81417 0.72011 0.65708 0.88826 0.86042 0.91236 0.14097 0.06000 0.17184 1.17421 0.81426 0.71946 0.74336 0.92616 0.89715 0.89337 0.23291 0.19208 0.18144 1.17421 0.81427 0.72057 0.72557 0.92436 0.92176 0.87083 0.23859 0.21040 0.16174 1.17464 0.81373 0.79925 0.30824 0.86145 0.75783 0.80986 0.09707 0.13906 0.08853 1.17464 0.81357 0.78026 0.37608 0.82079 0.81253 0.87138 0.22187 0.22122 0.16771 1.17425 0.81435 0.72298 0.69937 0.90243 0.89282 0.90852 0.20135 0.18483 0.21890 1.17425 0.81433 0.72311 0.69834 0.92102 0.87702 0.90575 0.23799 0.15933 0.20547 1.17445 0.81418 0.75122 0.60985 0.70748 0.89164 0.97208 0.03630 0.13494 0.16873 1.17422 0.81440 0.72752 0.67771 0.88281 0.90796 0.92874 0.14864 0.19011 0.21288 0.51458 0.24062 0.51473 0.26543 0.51225 0.25350 0.51767 0.27382 0.51273 0.23790 0.51449 0.28131 0.50875 0.25092 0.51258 0.25274 0.51188 0.26324 0.51070 0.27010 0.51324 0.26182 0.50878 0.24551 0.51055 0.26819 0.51247 0.26283 0.51040 0.28124 0.51232 0.27873 0.51035 0.26507 0.51009 0.27313 0.51576 0.25960 0.50992 0.24996 0.50655 0.27035 0.50809 0.24052 0.50875 0.26772 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 O O N 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 -0.278268 -0.205962 -0.008508 0.245819 -0.079847 -0.081836 -0.401279 -0.399504 -0.774392 -0.762317 0.150342 -0.260064 -0.719810 -0.716603 -0.260876 -0.664997 0.244807 0.219845 0.234243 0.208504 0.249370 0.204203 0.240331 0.234686 0.224882 0.219204 0.224941 0.245706 0.221255 0.224693 0.208360 0.208948 0.224583 0.216773 0.224640 0.240119 0.223097 0.251382 0.223530 0.00000 8.44596855e-01 9.53613647e-01 -1.85501334e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1468 2.4238 -4.7150 5.7197 -92.6678 -95.5369 -111.3144 0.3365 3.3232 6.3138 7.1719 4.3028 -11.4747 0.3365 3.3232 6.3138 27.8653 -2.1382 8.5187 15.4149 23.1116 -1.7401 3.2650 8.1794 9.1802 -7.8555 -2447.3363 -1712.5274 -1095.9508 137.8769 -33.3170 94.9643 -63.8883 -43.1113 -37.3686 -682.4332 -639.1708 -476.9798 2.0738 -1.2665 6.9768 0 -713.4162989 4.962E-9 1.621E-5 5.3321462,3.1990373,-8.5311835,0.2501647,2.4707286,4.6941698 C01 [X(C13H23N1O2)] 0.8445969 0.9536136 -1.8550133 @ -0.000033833 0.000006871 -0.000020115 0.000000288 -0.000019913 0.000048520 -0.000028096 -0.000029588 0.000054930 -0.000005958 0.000045004 0.000035847 0.000007246 -0.000021694 -0.000015063 -0.000002918 -0.000056933 -0.000033987 0.000001623 0.000002092 -0.000008624 -0.000000969 -0.000000262 0.000018467 0.000003777 -0.000012810 -0.000005454 0.000007128 -0.000002804 0.000024882 0.000030667 0.000006837 -0.000050464 0.000014032 0.000023292 -0.000045902 0.000012365 -0.000010337 0.000005373 -0.000002731 0.000009959 0.000004978 -0.000004659 0.000018727 -0.000006675 0.000001191 0.000022909 0.000006623 -0.000007642 -0.000002844 0.000000009 0.000018142 0.000020682 0.000007608 -0.000000760 0.000001982 0.000003808 -0.000004321 -0.000005516 -0.000002235 0.000007058 -0.000001508 0.000003024 -0.000001684 0.000005576 0.000003385 -0.000004075 -0.000001020 0.000003576 0.000006284 0.000010523 0.000006690 -0.000015330 0.000012849 -0.000012968 0.000004870 -0.000015562 -0.000000014 -0.000010721 0.000011668 -0.000006262 0.000001475 0.000007056 -0.000003663 -0.000010319 -0.000009737 -0.000004196 -0.000003533 0.000010714 0.000010550 0.000002141 0.000002891 -0.000011257 0.000001968 0.000002052 -0.000016163 0.000013119 -0.000006177 0.000005483 -0.000006363 -0.000005738 0.000009525 0.000000993 -0.000006341 -0.000000950 0.000002542 -0.000000515 0.000001015 0.000008821 -0.000002852 -0.000003029 0.000000485 -0.000006080 0.000005051 -0.000002302 -0.000003454 -0.000012323 202.1445999999999 AuxInfo=1/0/N:13,14,16,9,10,7,8,15,12,5,6,11,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,14.1,15.1/rA:39OO1N1CCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s1s2s4;s3s4;s7;s8;s1;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278368 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,9,10,7,8,15,12,5,6,11,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,14.1,15.1/rA:39OO1N1CCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s1s2s4;s3s4;s7;s8;s1;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-338.inp" -scrdir="/scratch/" chk=000278368-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 000278368 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 16 16 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000557 0.000101 0.079869 0.020559 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.626184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.7523226514 206 476 206 62 62 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 39 39 39 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,9,10,7,8,15,12,5,6,11,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,14.1,15.1/rA:39OO1N1CCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s1s2s4;s3s4;s7;s8;s1;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327201 0.000000 4.802336 3.525472 0.000000 2.427223 2.497078 2.675165 0.000000 2.856212 3.647865 3.496850 1.587142 0.000000 3.116299 3.441933 3.487359 1.602874 2.673294 0.000000 4.323702 4.968338 3.719590 2.599580 1.553232 3.130995 0.000000 3.656147 3.316242 3.792879 2.602199 4.032108 1.555969 4.602615 0.000000 3.298300 3.751435 3.739441 2.578766 1.547609 4.028595 2.563733 5.176752 0.000000 3.118633 4.330243 4.948444 2.630670 3.079550 1.545176 3.522197 2.568778 4.532234 0.000000 1.394945 1.249187 3.504104 1.550504 2.578577 2.569869 3.962746 2.937920 2.995320 3.261187 0.000000 3.677205 2.773009 1.192318 1.484255 2.493406 2.483710 3.020401 3.030767 2.996511 3.870044 2.447295 0.000000 5.249541 6.220403 5.102656 3.992468 2.591384 4.530822 1.545299 6.055973 3.104107 4.561158 5.167501 4.479156 0.000000 5.068957 4.825318 4.810668 3.968806 5.247350 2.589237 5.489639 1.543912 6.527989 3.214161 4.471839 4.253826 6.891688 0.000000 1.500513 2.758681 5.928386 3.824037 4.286036 4.449754 5.791383 4.639643 4.423117 4.365673 2.458957 4.898538 6.628749 6.005528 0.000000 2.496069 3.327391 6.587095 4.537004 5.313834 4.699662 6.713518 4.465549 5.725699 4.513495 3.227070 5.583272 7.680486 5.604789 1.530540 0.000000 2.488669 3.978545 4.507529 2.166177 1.106458 2.867394 2.178367 4.248424 2.164387 2.695797 2.771304 3.416240 2.810194 5.415847 3.873284 4.880194 0.000000 4.122248 4.280466 3.321989 2.172960 2.940794 1.109018 2.826287 2.157914 4.331383 2.165883 3.475907 2.565403 4.247410 2.693577 5.510364 5.808196 3.329615 0.000000 4.928165 5.079199 3.054914 2.860289 2.185149 3.509187 1.108348 4.794994 2.807278 4.267056 4.277191 2.694666 2.180914 5.650251 6.368672 7.290514 3.091966 3.019852 0.000000 4.544166 5.272455 4.042060 2.777297 2.189578 2.685630 1.106536 4.167416 3.517651 2.919484 4.224990 3.311977 2.164596 4.801137 6.041598 6.747257 2.534709 2.168935 1.774227 0.000000 3.991072 2.961341 3.073815 2.670954 4.224432 2.189028 4.812806 1.106825 5.136004 3.507916 2.938304 2.563320 6.336481 2.167640 4.904986 4.838060 4.672675 2.587133 4.772636 4.549294 0.000000 3.205172 3.029969 4.513045 2.978307 4.378016 2.190008 5.221824 1.109012 5.413261 2.736474 2.747941 3.655877 6.597008 2.181980 3.904965 3.481386 4.397244 3.073667 5.542005 4.868324 1.773503 0.000000 4.073173 3.919530 3.123585 2.883489 2.203746 4.379061 2.821671 5.400765 1.105603 5.174565 3.426224 2.716072 3.469874 6.720455 5.161574 6.409317 3.096521 4.514437 2.612191 3.820092 5.150646 5.768920 0.000000 2.755465 3.190798 4.127065 2.799813 2.209090 4.307340 3.534078 5.245086 1.104796 4.762646 2.595307 3.333142 4.112487 6.707271 3.603141 5.002615 2.527043 4.841785 3.820926 4.372685 5.177535 5.268778 1.788994 0.000000 4.011349 4.783790 4.705659 3.542118 2.192330 4.851237 2.823232 6.121100 1.103241 5.120485 3.976236 4.022582 2.765421 7.413431 5.053410 6.428722 2.496538 5.082170 3.183708 3.841067 6.166871 6.348848 1.787608 1.776729 0.000000 4.078775 5.151562 5.631953 3.579246 4.122147 2.178703 4.342692 2.746308 5.607482 1.104396 4.197546 4.651875 5.341012 2.827173 5.186074 5.060252 3.762417 2.528347 5.027350 3.540775 3.806451 2.941689 6.199195 5.860242 6.183743 0.000000 3.506783 4.954813 5.235286 2.928753 2.782403 2.213759 2.944328 3.537214 4.262587 1.103803 3.771531 4.172255 3.706164 4.140604 4.834100 5.223321 2.251657 2.493895 3.862069 2.317373 4.373284 3.800063 4.977624 4.661412 4.640768 1.777542 0.000000 2.433651 4.014580 5.420656 2.882973 3.342763 2.200326 4.160346 2.895927 4.591683 1.102931 2.966302 4.270748 5.102727 3.737591 3.471741 3.541214 2.740205 3.094984 4.957403 3.770513 3.811402 2.625993 5.359251 4.576157 5.172408 1.790285 1.784932 0.000000 6.233230 7.122805 5.603044 4.781603 3.541911 5.095417 2.192146 6.597471 4.130932 5.122953 6.085749 5.119338 1.105200 7.238295 7.648376 8.625014 3.792342 4.598550 2.549712 2.455836 6.887801 7.249234 4.342049 5.173930 3.806315 5.741633 4.228072 5.809110 0.000000 5.546813 6.378648 5.243664 4.406081 2.924701 5.245092 2.209753 6.718572 2.848774 5.406054 5.429999 4.732743 1.103993 7.686207 6.829087 8.029028 3.261188 5.035282 2.521224 3.097661 6.871210 7.218131 3.081058 3.862513 2.243325 6.273880 4.621521 5.832565 1.780011 0.000000 5.058530 6.419396 5.854021 4.272663 2.823192 4.687313 2.203448 6.239118 3.426245 4.357256 5.269742 5.065240 1.106988 7.069531 6.361596 7.390365 2.589982 4.573872 3.110090 2.570325 6.674223 6.640864 4.071011 4.261289 2.967718 5.122958 3.378789 4.763153 1.786055 1.787163 0.000000 5.232289 5.438494 5.676896 4.426822 5.516143 2.887361 5.717364 2.213729 6.906636 2.945406 4.915131 4.988132 6.986067 1.105359 6.143148 5.647582 5.481430 3.038573 6.054111 4.910403 3.107100 2.560402 7.243127 7.093873 7.697520 2.224372 3.841268 3.448027 7.299459 7.870168 7.012406 0.000000 5.677020 5.145235 5.342000 4.764335 6.160841 3.543940 6.499648 2.192045 7.341772 4.191641 5.032237 4.910771 7.936923 1.104979 6.416194 5.819014 6.350154 3.723062 6.593340 5.865864 2.491306 2.521177 7.481520 7.421287 8.284196 3.787133 5.177738 4.549574 8.304490 8.689852 8.130727 1.781806 0.000000 5.716078 5.371431 4.574086 4.183532 5.348233 2.849830 5.297266 2.196108 6.643580 3.646147 4.989928 4.208806 6.691975 1.106287 6.797627 6.557697 5.661843 2.502120 5.308320 4.548209 2.532183 3.106825 6.711926 6.981698 7.499088 3.269581 4.376436 4.395321 6.893293 7.502779 6.998114 1.787884 1.784317 0.000000 2.056045 3.748645 6.707721 4.457698 4.565694 5.094621 6.041106 5.494579 4.610195 4.751019 3.278358 5.640201 6.643222 6.813058 1.101583 2.198798 3.953185 6.119468 6.735457 6.334276 5.857557 4.793522 5.485494 3.785795 5.016471 5.585345 5.024517 3.798688 7.686031 6.799880 6.223644 6.829817 7.301262 7.587652 0.000000 2.123885 2.438509 5.762630 4.071766 4.583993 4.957565 6.128658 5.053932 4.404479 5.157382 2.576308 4.871906 6.997812 6.501434 1.103932 2.188808 4.390473 5.968597 6.554252 6.515565 5.082158 4.381932 4.978320 3.439804 5.089993 6.022417 5.627226 4.377744 8.043571 7.055699 6.857480 6.798310 6.834324 7.242673 1.810683 0.000000 3.448701 4.127530 7.534862 5.583653 6.302513 5.803516 7.741998 5.504552 6.568947 5.586172 4.197811 6.575020 8.647885 6.592139 2.166845 1.105778 5.842693 6.911581 8.318679 7.819006 5.820684 4.483666 7.251128 5.743550 7.218818 6.093835 6.266332 4.580048 9.621219 8.937552 8.317135 6.618408 6.706972 7.577045 2.542814 2.545079 0.000000 2.799770 2.859662 6.078568 4.340429 5.405203 4.415076 6.747410 3.858575 5.873284 4.523966 3.042807 5.177576 7.884675 4.971034 2.181546 1.102798 5.165943 5.493362 7.191307 6.734498 4.090522 2.836618 6.402266 5.206658 6.713675 4.995288 5.383148 3.715269 8.784002 8.257595 7.730669 5.164625 5.040153 5.936726 3.111297 2.516086 1.787298 0.000000 2.739722 4.019304 6.959463 4.683307 5.378863 4.535327 6.653824 4.378128 6.027683 4.022414 3.639435 5.884741 7.564111 5.326201 2.186186 1.103824 4.791860 5.624693 7.341243 6.539279 4.983661 3.392158 6.800285 5.444602 6.661452 4.420905 4.725887 2.979410 8.447624 8.037078 7.169556 5.158911 5.609512 6.309833 2.550105 3.108455 1.788841 1.797856 0.000000 C13H23NO2 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,9,10,7,8,15,12,5,6,11,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,14.1,15.1/rA:39OO1N1CCCCCCCC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s1s2s4;s3s4;s7;s8;s1;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5596874 0.4142963 0.3423926 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= 10153 NPrTT= 50491 LenC2= 9531 LenP2D= 31060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.87D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.987098000959 -713.126912070735 -0.139814069776 -713.174521190510 -0.047609119775 -712.613254436547 0.561266753963 -713.375765155940 -0.762510719392 -713.413272190755 -0.037507034815 -713.415742206529 -0.002470015774 -713.416035712467 -0.000293505939 -713.416057938109 -0.000022225642 -713.416061901851 -0.000003963742 -713.416320766893 -0.000258865042 -713.416321172761 -0.000000405869 -713.416320988622 0.000000184139 -713.416321216411 -0.000000227789 -713.416321224193 -0.000000007782 -713.416321224278 -0.000000000085 -713.416321224346 -0.000000000068 -713.416321224358 -0.000000000012 -713.416321224 18 7.096619413571e+02 -4.073815548665e+03 1.443984963432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749243. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 1.81D+02 5.15D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 5.01D+01 2.30D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.88D-01 3.21D-02. 117 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 7.88D-05 6.54D-04. 52 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 4.89D-09 1.22D-05. 3 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 3.02D-13 4.14D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 2.10D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 525 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.413 1.558 145.733 3.814 4.963 143.738 232.223 13.145 221.536 8.497 23.168 280.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3006.800S 2018-03-25T14:19:48.000+02:00 -18.81715 -18.77083 -14.00895 -10.04074 -9.96794 -9.96750 -9.94216 -9.92722 -9.92200 -9.90412 -9.89882 -9.89724 -9.89031 -9.88849 -9.88682 -9.88681 -1.01917 -0.94167 -0.83418 -0.77917 -0.72758 -0.71282 -0.68650 -0.65752 -0.64462 -0.60728 -0.58616 -0.57225 -0.53064 -0.51937 -0.51209 -0.47575 -0.44287 -0.43122 -0.42552 -0.42094 -0.40740 -0.39938 -0.39659 -0.37742 -0.37218 -0.36578 -0.35810 -0.35334 -0.34495 -0.34115 -0.33943 -0.33557 -0.32490 -0.32301 -0.32072 -0.30571 -0.30349 -0.29782 -0.29631 -0.29183 -0.28700 -0.28323 -0.27822 -0.27029 -0.26688 -0.23524 -0.05924 -0.01195 -0.00825 0.03905 0.06509 0.07392 0.07785 0.07847 0.09332 0.09564 0.11036 0.11318 0.11604 0.12017 0.12416 0.12755 0.13109 0.13401 0.13925 0.14820 0.15087 0.15921 0.16258 0.16865 0.17224 0.17677 0.18001 0.18250 0.18988 0.19128 0.19282 0.20103 0.20378 0.20540 0.21280 0.22768 0.23004 0.23592 0.24612 0.25190 0.25524 0.26097 0.27116 0.27438 0.27950 0.28403 0.29535 0.30256 0.31125 0.31759 0.33388 0.33631 0.34256 0.35289 0.36577 0.37357 0.37541 0.39293 0.39961 0.40478 0.42032 0.42955 0.42986 0.44111 0.45966 0.46453 0.47125 0.47242 0.48491 0.49665 0.51243 0.52513 0.53409 0.55128 0.56216 0.57855 0.61929 0.62991 0.66204 0.67263 0.71060 0.72858 0.76593 0.78311 0.80568 0.83007 0.83763 0.86359 0.86832 0.88593 0.90187 0.90555 0.92913 0.93736 0.96002 0.97897 0.99694 1.01366 1.02161 1.03119 1.04636 1.06469 1.06762 1.07968 1.08471 1.08786 1.09464 1.10651 1.12540 1.13180 1.15501 1.15763 1.17147 1.18451 1.23143 1.23781 1.24153 1.24808 1.28180 1.29235 1.32229 1.35721 1.38246 1.39755 1.41146 1.49663 1.74054 1.80081 22.39840 22.48263 22.54084 22.55289 22.58121 22.60384 22.62047 22.62816 22.66367 22.67652 22.68058 22.69272 22.70156 31.50869 41.52094 41.57675 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 O O N 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 -0.278379 -0.206081 -0.008456 0.245148 -0.079358 -0.081598 -0.401328 -0.399685 -0.774420 -0.762220 0.150864 -0.260163 -0.719893 -0.716533 -0.260959 -0.665016 0.244723 0.219846 0.234254 0.208523 0.249405 0.204244 0.240333 0.234654 0.224881 0.219173 0.224893 0.245706 0.221266 0.224727 0.208391 0.208930 0.224568 0.216749 0.224653 0.240111 0.223118 0.251386 0.223542 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 O O N C C C C C C C C C C C C C -0.278379 -0.206081 -0.008456 0.245148 0.165365 0.138248 0.041449 0.053964 -0.074552 -0.072448 0.150864 -0.260163 -0.065509 -0.066286 0.203804 0.033030 0.00000 -5.59314080e-01 -6.30615661e-01 -2.08646548e+00 1.58413100e+02 1.55795184e+00 1.45732847e+02 3.81424881e+00 4.96296933e+00 1.43738337e+02 -15.0352 -5.7000 -4.0602 -0.0007 -0.0006 -0.0005 36.5409 50.1026 65.3860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3652 50.0175 65.2915 71.4743 78.3167 81.4701 96.3927 111.3004 131.1039 147.2250 158.1166 175.8656 194.2379 200.4870 204.5540 221.4819 240.2880 262.6552 291.4453 301.4877 313.6050 326.9620 358.5444 369.3878 415.0558 417.1366 445.5819 470.4363 482.0784 576.5103 657.7961 698.2158 728.7963 770.5912 780.9731 805.3460 815.9265 832.1947 851.5512 921.5718 954.5003 956.8766 972.3756 977.4486 996.4328 1001.0499 1012.5341 1043.2647 1051.6292 1089.0984 1097.0545 1107.7458 1123.9706 1152.7584 1155.8942 1166.3666 1171.4174 1186.5072 1261.2996 1270.5470 1278.8770 1288.7922 1308.8139 1326.5496 1333.2721 1345.4298 1352.0871 1356.2900 1388.0595 1391.9357 1392.8493 1396.4679 1399.2773 1457.5234 1461.2206 1462.1393 1465.3260 1473.5699 1475.2970 1476.3094 1480.5531 1482.4141 1484.2662 1485.7064 1491.3434 1497.3107 1626.2170 2190.7165 2972.4258 2978.4969 2978.6744 2980.8559 2985.5474 2988.4417 2993.6388 2995.7988 3016.4585 3031.7959 3032.1674 3037.2608 3070.4393 3074.1594 3076.8315 3077.0432 3082.5313 3083.5585 3087.9563 3090.0980 3094.6480 3099.9208 3120.6156 3.4113 3.0491 2.2048 1.9734 3.3406 4.6855 2.7401 2.8407 5.0664 2.5393 3.0459 2.4599 1.0727 1.5048 1.0395 1.5309 1.9052 1.8576 2.5275 2.8194 2.9060 2.4436 4.6541 3.4100 4.0373 3.0515 2.7341 4.4681 4.1372 4.6600 3.3092 5.1498 3.0112 1.2860 1.2653 2.4076 1.6398 2.1616 2.0332 2.5847 2.2038 1.8418 1.2452 1.4174 1.8460 2.0630 2.6329 2.7780 2.9688 2.6608 2.2392 2.4073 2.5072 2.4906 1.7059 2.0340 2.4948 2.4944 1.3010 1.2741 1.1170 1.1850 1.2730 1.2999 1.3847 1.3695 1.3408 1.3260 1.2151 1.2173 1.2290 1.1968 1.1960 1.0923 1.0555 1.0558 1.0638 1.0528 1.0484 1.0431 1.0546 1.0497 1.0596 1.0653 1.0484 1.0460 9.9867 12.6595 1.0649 1.0369 1.0364 1.0602 1.0382 1.0783 1.0361 1.0361 1.0840 1.0944 1.0646 1.0984 1.0991 1.1005 1.0993 1.0989 1.0993 1.0988 1.0977 1.0980 1.1027 1.0993 1.1065 0.0027 0.0045 0.0055 0.0059 0.0121 0.0183 0.0150 0.0207 0.0513 0.0324 0.0449 0.0448 0.0238 0.0356 0.0256 0.0442 0.0648 0.0755 0.1265 0.1510 0.1684 0.1539 0.3525 0.2741 0.4098 0.3128 0.3198 0.5826 0.5665 0.9125 0.8436 1.4792 0.9423 0.4499 0.4547 0.9200 0.6432 0.8820 0.8687 1.2934 1.1830 0.9936 0.6937 0.7979 1.0799 1.2180 1.5904 1.7814 1.9345 1.8595 1.5878 1.7404 1.8661 1.9500 1.3429 1.6303 2.0171 2.0690 1.2194 1.2119 1.0763 1.1596 1.2848 1.3477 1.4502 1.4606 1.4442 1.4371 1.3794 1.3896 1.4048 1.3750 1.3797 1.3671 1.3278 1.3299 1.3458 1.3469 1.3445 1.3395 1.3621 1.3591 1.3754 1.3854 1.3738 1.3817 15.5607 35.7963 5.5435 5.4198 5.4177 5.5504 5.4521 5.6740 5.4706 5.4789 5.8111 5.9268 5.7670 5.9703 6.1048 6.1276 6.1316 6.1303 6.1545 6.1559 6.1670 6.1775 6.2220 6.2237 6.3487 0.2279 0.7606 0.3619 0.2197 0.4332 0.6193 0.3075 0.5333 1.8067 2.2997 1.1465 2.8114 0.3915 0.6513 0.0321 0.2653 0.0651 0.1117 0.2424 3.5573 2.5457 3.2631 2.7211 5.5880 5.1467 0.7535 1.2466 1.7140 0.1169 4.5323 1.9992 3.6226 8.0517 7.6373 4.5675 3.6946 5.5324 0.2968 0.3896 6.2647 0.7570 14.4925 2.2809 16.5477 3.1111 7.3646 56.5026 2.5194 2.6021 182.8928 31.0419 56.8718 26.7302 43.4447 4.6016 2.7131 6.1758 38.4697 3.4528 0.8443 3.4960 3.5920 6.3001 0.4617 1.9044 2.3665 1.7981 0.5207 12.6423 13.0243 21.6232 23.6986 20.0775 14.4626 8.9938 4.7236 0.1536 5.9689 14.4866 7.4640 1.4164 13.8356 21.0034 12.1441 11.1615 5.1899 139.6545 5.0099 14.0643 45.5815 24.4572 15.6423 14.9428 32.5806 14.5665 24.8513 4.0222 15.7757 18.3381 16.3238 32.8028 40.4809 59.4415 35.1072 58.4937 14.7827 37.3747 35.9833 3.0719 21.7129 26.9836 8 8 7 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 0.05 -0.11 0.07 -0.11 0.15 -0.04 0.01 -0.02 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.07 0.05 0.07 0.06 0.03 0.03 0.02 -0.12 -0.02 0.03 -0.03 0.02 0.01 0.00 -0.01 0.00 -0.04 -0.01 -0.04 0.14 0.08 0.08 0.03 -0.08 0.06 0.08 -0.10 -0.20 -0.04 -0.04 0.02 0.01 -0.04 -0.05 -0.04 0.08 -0.10 -0.07 -0.03 -0.13 0.08 0.05 0.06 0.00 0.14 0.09 0.09 0.06 -0.02 0.04 0.04 0.09 0.00 0.01 0.00 -0.12 -0.03 0.03 -0.17 -0.08 -0.01 -0.16 0.01 0.10 -0.06 0.00 -0.10 0.00 0.04 0.01 -0.04 -0.08 -0.01 0.14 0.11 0.09 0.17 0.13 0.09 0.17 0.02 0.09 0.09 -0.19 0.20 -0.08 0.07 0.12 0.06 -0.07 -0.15 0.05 0.04 -0.35 0.18 -0.29 -0.27 -0.01 0.02 -0.06 -0.03 0.00 -0.06 -0.06 -0.02 0.00 -0.02 0.02 -0.03 -0.02 0.01 -0.02 0.02 0.03 -0.02 -0.01 0.00 0.01 0.05 0.08 -0.02 -0.05 0.00 -0.02 0.00 0.05 -0.02 -0.03 0.02 -0.06 -0.04 0.00 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