Gaussian 09 GINC-KIMIK2020 CBGUSER 000197611 EM64L-G09RevD.01 6-Nov-2017 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 398.04497319999984 0 1 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16108.inp" -scrdir="/scratch/" chk=000197611.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 000197611 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 33 127 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 21 21 21 20 13 11 14 12 28 15 30 19 21 11 16 17 17 18 16 20 19 20 13 22 13 14 23 24 15 25 26 27 18 29 19 31 32 33 2.1268 1.3647 1.4266 1.4617 1.4104 0.9838 1.4297 0.9822 1.3392 1.4675 1.4816 1.3983 1.4434 1.333 1.4038 1.3793 1.3506 1.3717 1.3659 1.5508 1.1194 1.5558 1.5486 1.1202 1.1141 1.5331 1.1152 1.1044 1.1092 1.4456 1.0832 1.4228 1.0949 1.0964 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 19 11 11 16 17 16 19 3 3 3 7 7 13 4 4 4 13 13 14 2 2 2 11 11 12 3 3 3 12 12 15 5 5 5 14 14 26 7 7 9 7 7 8 8 8 16 6 6 10 1 1 9 6 6 6 31 31 32 3 4 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 30 21 16 17 17 18 20 20 7 13 22 13 22 22 13 14 23 14 23 23 11 12 24 12 24 24 12 15 25 15 25 25 14 26 27 26 27 27 9 18 18 8 29 29 16 19 19 10 18 18 9 10 10 31 32 33 32 33 33 111.7463 112.6029 110.147 117.3837 128.3769 125.7867 105.5563 106.0291 113.6447 118.3714 108.6814 107.0698 104.4985 112.2121 108.4969 115.42 112.2873 112.0982 102.793 105.4816 111.012 113.3727 108.0234 109.3418 106.8435 105.4586 114.5008 112.5461 107.0424 108.488 103.2569 114.538 112.342 110.4217 109.5775 109.9599 103.0787 111.92 112.1472 109.7979 129.7773 106.1015 124.1174 112.4857 121.1976 126.3151 109.8001 134.0969 116.1029 120.8902 119.1226 119.9871 115.5031 116.7195 127.7752 109.8289 100.8532 109.8338 112.4125 111.0195 112.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 28 28 28 30 30 30 21 21 19 19 19 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 7 7 7 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 13 13 13 23 23 23 3 3 3 12 12 12 25 25 25 7 7 9 9 8 8 16 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 12 12 12 15 15 15 19 19 21 21 21 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 7 13 22 12 15 25 13 14 23 14 26 27 10 18 31 32 33 3 13 22 3 13 22 9 18 9 18 8 29 8 29 7 29 16 19 7 18 1 10 6 18 1 9 2 12 24 2 12 24 2 12 24 2 11 24 2 11 24 2 11 24 3 15 25 3 15 25 3 15 25 5 26 27 5 26 27 5 26 27 8 19 8 19 6 10 6 10 -102.5307 18.887 141.789 -13.8175 110.2731 -132.5485 -63.3087 55.2311 177.3214 -69.2201 54.1949 171.216 -0.0191 179.9227 -61.1475 -179.9517 61.2234 81.9518 -36.2622 -164.9824 -91.0723 150.7137 21.9935 5.0134 -175.6876 179.1436 -1.5574 175.9972 -4.4247 1.6691 -178.7528 -1.0022 179.4457 -0.0353 -179.9549 179.1332 -0.0532 179.1891 -0.2453 -179.9533 0.1054 -179.2036 0.2248 100.8108 -16.0193 -140.298 -140.0253 103.1446 -21.1341 -15.0317 -131.8619 103.8594 14.174 130.1052 -104.3958 -108.1972 7.7341 133.233 128.6169 -115.4518 10.0471 -119.6034 120.0956 -6.941 2.8892 -117.4118 115.5516 124.5591 4.2581 -122.7785 89.377 -32.8756 -156.7909 -151.1275 86.6199 -37.2954 -23.1119 -145.3645 90.7202 1.0521 -179.0122 -179.5987 0.337 -0.38 179.5624 179.7043 -0.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 10019 LenP2D= 32686. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.41D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00285 0.00354 0.00457 0.00733 0.00854 0.01002 0.01291 0.01610 0.01706 0.01735 0.01984 0.02212 0.02409 0.02526 0.02903 0.03233 0.03456 0.04024 0.04424 0.04733 0.04960 0.05174 0.05381 0.05447 0.05929 0.06142 0.06442 0.06940 0.07841 0.08369 0.08833 0.10110 0.10653 0.10673 0.11571 0.13058 0.13491 0.13715 0.15112 0.15646 0.15982 0.16006 0.16033 0.16293 0.16802 0.17309 0.19991 0.21024 0.21786 0.23680 0.24094 0.24623 0.24996 0.25015 0.25061 0.25128 0.25442 0.26308 0.26753 0.27308 0.28936 0.30297 0.31671 0.31807 0.32028 0.32168 0.32679 0.33174 0.33281 0.34086 0.34239 0.34258 0.34685 0.35609 0.36339 0.36726 0.36956 0.39188 0.40904 0.41635 0.42281 0.43531 0.44700 0.46515 0.47911 0.50044 0.50289 0.50753 0.51093 0.53707 0.55740 0.57359 RFO step: Lambda=-1.25134927D-08. 1 2 0.00030260 0.00000010 0.00000113 0.00000113 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 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 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 4.06911 2.79263 2.78445 2.83481 2.73849 1.87693 2.76606 1.87359 2.57280 2.80911 2.76267 2.64085 2.66968 2.53080 2.66032 2.57751 2.55837 2.57796 2.56230 2.92519 2.09150 2.92319 2.93043 2.08167 2.07725 2.88446 2.09561 2.09883 2.08401 2.70053 2.05709 2.69108 2.08277 2.07561 2.08269 1.90808 1.89504 1.88333 2.04812 2.22947 2.19824 1.84882 1.81697 1.95326 2.07706 1.91082 1.86093 1.91784 2.00427 1.86476 1.90490 1.98691 1.99138 1.85917 1.79648 1.89516 1.93425 1.85863 1.86474 1.85959 1.84787 2.01165 2.01103 1.82644 1.86917 1.89219 2.00699 1.93458 1.92743 1.94984 1.94709 1.84310 1.90595 1.91031 1.90619 2.23294 1.84086 2.20931 1.98313 2.11991 2.18015 1.93488 2.33973 2.00857 2.10035 2.09745 2.08538 2.02469 2.02574 2.23276 1.92274 1.81394 1.92358 1.94626 1.90893 1.94687 -2.32498 -0.14696 1.91528 0.45431 2.59229 -1.61103 -0.76466 1.29051 -2.85276 -1.02779 1.11113 -3.10313 -0.00418 3.13626 -1.05755 3.13865 1.05052 1.25748 -0.83474 -2.94964 -1.74259 2.44837 0.33347 0.11730 -3.03663 3.13987 -0.01407 3.04129 -0.09973 0.01596 -3.12506 -0.01023 3.13077 0.00066 -3.13707 3.13187 0.00509 -3.13942 0.00078 -3.13963 0.00310 3.13537 -0.00484 1.76063 -0.21987 -2.46461 -2.40290 1.89978 -0.34496 -0.31009 -2.29059 1.74785 0.67082 2.64708 -1.39100 -1.49370 0.48256 2.72767 2.73842 -1.56850 0.67660 -2.72993 1.50777 -0.69363 -0.56836 -2.61385 1.46794 1.45488 -0.59060 -2.79200 1.11791 -1.04436 -3.13028 3.13902 0.97675 -1.10917 -0.93909 -3.10135 1.09591 0.00876 -3.13589 3.13823 -0.00642 -0.00098 3.13948 -3.13859 0.00186 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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-0.00006 -0.00019 -0.00003 0.00010 0.00000 0.00006 -0.00015 -0.00001 0.00009 -0.00042 -0.00048 -0.00040 -0.00025 -0.00031 -0.00023 -0.00020 -0.00026 -0.00018 0.00021 0.00023 0.00015 0.00012 0.00014 0.00006 0.00006 0.00008 0.00000 0.00024 0.00031 0.00024 0.00027 0.00034 0.00027 0.00037 0.00044 0.00037 -0.00015 -0.00009 -0.00015 -0.00017 -0.00010 -0.00017 -0.00008 -0.00001 -0.00008 0.00015 0.00010 0.00002 -0.00003 -0.00015 0.00006 -0.00009 0.00012 4.06908 2.79255 2.78458 2.83489 2.73854 1.87693 2.76609 1.87360 2.57280 2.80912 2.76266 2.64091 2.66966 2.53082 2.66031 2.57749 2.55841 2.57795 2.56229 2.92516 2.09148 2.92319 2.93044 2.08166 2.07727 2.88447 2.09559 2.09881 2.08402 2.70054 2.05709 2.69109 2.08276 2.07561 2.08269 1.90814 1.89498 1.88326 2.04813 2.22955 2.19817 1.84880 1.81696 1.95328 2.07709 1.91092 1.86093 1.91763 2.00434 1.86475 1.90492 1.98686 1.99143 1.85904 1.79655 1.89521 1.93425 1.85863 1.86480 1.85962 1.84786 2.01162 2.01100 1.82648 1.86911 1.89215 2.00695 1.93465 1.92746 1.94977 1.94708 1.84310 1.90594 1.91038 1.90622 2.23296 1.84085 2.20931 1.98314 2.11993 2.18011 1.93488 2.33972 2.00858 2.10038 2.09744 2.08537 2.02468 2.02578 2.23272 1.92275 1.81393 1.92356 1.94628 1.90895 1.94684 -2.32445 -0.14628 1.91589 0.45371 2.59163 -1.61172 -0.76490 1.29037 -2.85296 -1.02750 1.11135 -3.10289 -0.00432 3.13633 -1.05696 3.13920 1.05112 1.25764 -0.83471 -2.94968 -1.74245 2.44838 0.33341 0.11730 -3.03676 3.13988 -0.01418 3.04137 -0.09962 0.01601 -3.12498 -0.01019 3.13079 0.00055 -3.13713 3.13168 0.00506 -3.13932 0.00079 -3.13957 0.00296 3.13536 -0.00475 1.76021 -0.22035 -2.46501 -2.40315 1.89947 -0.34519 -0.31029 -2.29085 1.74767 0.67103 2.64731 -1.39085 -1.49358 0.48270 2.72773 2.73848 -1.56842 0.67660 -2.72969 1.50808 -0.69339 -0.56810 -2.61351 1.46821 1.45526 -0.59016 -2.79162 1.11776 -1.04444 -3.13044 3.13885 0.97665 -1.10934 -0.93916 -3.10136 1.09583 0.00891 -3.13579 3.13825 -0.00645 -0.00112 3.13953 -3.13868 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001321 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.193915e-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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 21 21 21 20 13 11 14 12 28 15 30 19 21 11 16 17 17 18 16 20 19 20 13 22 13 14 23 24 15 25 26 27 18 29 19 31 32 33 2.1533 1.4778 1.4735 1.5001 1.4491 0.9932 1.4637 0.9915 1.3615 1.4865 1.4619 1.3975 1.4127 1.3392 1.4078 1.364 1.3538 1.3642 1.3559 1.5479 1.1068 1.5469 1.5507 1.1016 1.0992 1.5264 1.109 1.1107 1.1028 1.4291 1.0886 1.4241 1.1022 1.0984 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 15 19 11 11 16 17 16 19 3 3 3 7 7 13 4 4 4 13 13 14 2 2 2 11 11 12 3 3 3 12 12 15 5 5 5 14 14 26 7 7 9 7 7 8 8 8 16 6 6 10 1 1 9 6 6 6 31 31 32 3 4 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 30 21 16 17 17 18 20 20 7 13 22 13 22 22 13 14 23 14 23 23 11 12 24 12 24 24 12 15 25 15 25 25 14 26 27 26 27 27 9 18 18 8 29 29 16 19 19 10 18 18 9 10 10 31 32 33 32 33 33 109.325 108.578 107.9069 117.3487 127.7393 125.9496 105.9293 104.1046 111.9136 119.0069 109.4822 106.6235 109.8839 114.8362 106.843 109.1426 113.8413 114.0975 106.5226 102.9307 108.5844 110.8241 106.4916 106.8419 106.5469 105.8752 115.2591 115.2237 104.6472 107.0955 108.4147 114.9921 110.8435 110.4333 111.7176 111.56 105.602 109.2028 109.4524 109.2169 127.9381 105.4734 126.5843 113.6248 121.4617 124.9134 110.8602 134.0566 115.0829 120.3415 120.175 119.4835 116.0061 116.0663 127.9276 110.1646 103.9309 110.2133 111.5122 109.3738 111.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 11 11 11 28 28 28 30 30 30 21 21 19 19 19 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 7 7 7 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 13 13 13 23 23 23 3 3 3 12 12 12 25 25 25 7 7 9 9 8 8 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 12 12 12 15 15 15 19 19 21 21 21 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 7 13 22 12 15 25 13 14 23 14 26 27 10 18 31 32 33 3 13 22 3 13 22 9 18 9 18 8 29 8 29 7 29 16 19 7 18 1 10 6 18 1 9 2 12 24 2 12 24 2 12 24 2 11 24 2 11 24 2 11 24 3 15 25 3 15 25 3 15 25 5 26 27 5 26 27 5 26 27 8 19 8 19 6 10 6 -133.2113 -8.4201 109.7377 26.0302 148.5271 -92.3053 -43.8121 73.9408 -163.451 -58.8881 63.6632 -177.7962 -0.2397 179.6944 -60.5932 179.8312 60.1902 72.0482 -47.8273 -169.0022 -99.8431 140.2814 19.1065 6.7208 -173.9863 179.9012 -0.8059 174.2533 -5.7138 0.9145 -179.0527 -0.5859 179.38 0.0381 -179.741 179.4431 0.2918 -179.8755 0.045 -179.8875 0.1779 179.6433 -0.2771 100.8766 -12.5977 -141.212 -137.6761 108.8496 -19.7646 -17.7671 -131.2414 100.1443 38.4353 151.6667 -79.6981 -85.5828 27.6486 156.2837 156.9 -89.8685 38.7666 -156.4138 86.3888 -39.7421 -32.5649 -149.7624 84.1068 83.3587 -33.8388 -159.9696 64.0515 -59.8373 -179.352 179.8527 55.9639 -63.5509 -53.8057 -177.6944 62.7908 0.5019 -179.6735 179.8074 -0.368 -0.0559 179.8788 -179.8279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.04497319999984 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583084 0.000000 6.268518 3.150920 0.000000 5.830064 2.562733 3.428249 0.000000 6.065901 5.726533 3.134414 4.485241 0.000000 5.348979 7.876169 6.625429 8.545535 7.368416 0.000000 5.484883 3.565113 2.363079 4.686963 4.717767 4.653919 0.000000 6.234225 5.765492 4.361202 6.953672 6.100384 3.055761 2.309126 0.000000 2.969999 4.375902 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0.85939 0.94380 0.89090 1.21587 1.17841 1.04704 0.34919 0.38985 0.22309 1.13227 0.85950 0.94310 0.90011 1.02413 1.25134 1.19296 0.23934 0.45731 0.41250 1.13230 0.85952 0.94426 0.89343 1.22750 1.10051 1.13301 0.45163 0.32362 0.35985 1.13231 0.85933 0.95131 0.87923 1.02315 1.22261 1.20101 0.17070 0.39773 0.36486 1.15926 0.83088 0.82979 0.72648 0.99733 1.08495 0.98515 0.12148 0.34556 0.10401 1.15983 0.83024 0.89192 0.77050 0.99189 0.94136 0.96960 0.07879 0.27223 0.11649 1.15968 0.83031 0.87757 0.74875 1.06490 0.96302 0.92121 0.16089 0.29301 -0.04998 1.15967 0.83040 0.87749 0.73890 1.05256 0.90775 0.99328 0.15500 0.18981 0.08253 1.17448 0.81399 0.75558 0.59018 0.74355 0.82706 0.96151 0.05971 0.07330 0.14793 1.17439 0.81407 0.74698 0.53519 0.81364 0.83190 0.93014 0.06477 0.04994 0.21247 1.17442 0.81396 0.76222 0.53556 0.87773 0.81159 0.85555 0.13359 0.08925 0.01399 1.17449 0.81388 0.75529 0.55172 0.93828 0.90072 0.71194 0.19737 0.06868 -0.00220 1.17438 0.81419 0.74992 0.60479 0.85810 0.78776 0.95814 0.08585 0.08680 0.21690 1.17430 0.81406 0.76497 0.28458 0.87009 0.85494 0.85591 0.08236 0.17627 -0.03397 1.17447 0.81412 0.78488 0.43190 0.86409 0.79737 0.88883 0.11478 0.18166 0.13710 1.17422 0.81395 0.75235 0.41051 0.90573 0.86668 0.85708 0.03176 0.20092 0.09225 1.17440 0.81395 0.78594 0.24960 0.84492 0.80007 0.88875 0.05577 0.12739 0.08207 1.17444 0.81432 0.75897 0.63728 0.85628 0.81715 0.84376 0.29836 0.22249 0.04710 1.17436 0.81424 0.75662 0.67895 0.77864 0.98586 0.87422 0.11482 0.19578 0.13000 0.50498 0.23510 0.50513 0.19539 0.50901 0.23689 0.50788 0.22951 0.51600 0.26471 0.51221 0.25589 0.48703 0.16790 0.51159 0.21143 0.49194 0.16320 0.51206 0.23847 0.51373 0.24590 0.51216 0.23883 -1.1557 0.5294 2.3605 2.6810 -126.5507 -143.0486 -140.8296 -1.1336 15.6598 -1.9258 10.2589 -6.2390 -4.0199 -1.1336 15.6598 -1.9258 -108.7337 20.9935 186.2655 -44.1166 24.5596 76.6066 -8.7736 -23.5192 61.4324 24.4415 -4331.4180 -1518.5082 -2604.4326 217.6644 -37.6649 548.7810 -188.1913 -90.1041 -115.1293 -1084.2136 -1485.7527 -783.6785 -88.9439 19.8232 181.7691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.04497319999984 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.950387 0.000000 6.072280 3.234747 0.000000 5.776113 2.716266 3.706019 0.000000 6.959755 5.444845 2.914417 4.613349 0.000000 5.355600 8.046012 6.585752 8.617651 8.458609 0.000000 5.485103 3.634861 2.396925 4.814464 5.140671 4.664086 0.000000 6.257023 5.784340 4.410893 7.070193 6.835642 3.091737 2.303431 0.000000 3.004312 4.625988 3.493893 4.472000 5.350298 4.213609 2.481353 3.652014 0.000000 3.006819 6.910770 5.587774 6.851692 7.210154 2.364545 4.081114 3.780024 2.434749 0.000000 5.987806 2.424617 1.473469 3.739177 4.363996 6.090058 1.461942 3.698516 3.134626 5.225999 0.000000 5.114011 2.429273 2.414858 1.449147 3.881098 7.324118 3.454347 5.701111 3.266629 5.695490 2.469611 0.000000 5.577135 1.477795 2.423276 2.510988 4.834086 6.762684 2.536623 4.778254 3.158038 5.485877 1.547946 1.546885 0.000000 5.947227 3.057370 1.500117 2.517891 2.475049 7.600078 3.551667 5.721116 3.897535 6.207411 2.425779 1.550716 2.423041 0.000000 5.757212 4.553611 2.434427 3.346983 1.463738 7.847417 4.468765 6.384737 4.265247 6.320656 3.668568 2.595122 3.775122 1.526389 0.000000 4.257177 4.502520 3.177030 5.074449 5.493115 3.670710 1.397479 2.335982 1.363958 2.703408 2.567330 3.726622 3.148980 4.067065 4.656227 0.000000 6.495861 4.642575 3.394759 6.168101 6.044066 4.328773 1.412734 1.339240 3.579048 4.502888 2.560879 4.827038 3.795433 4.750322 5.616990 2.243311 0.000000 4.875785 5.708969 4.292192 6.498922 6.530788 2.414662 2.249615 1.407779 2.495203 2.408580 3.680805 5.148235 4.460741 5.372712 5.871785 1.429060 2.166633 0.000000 4.308489 6.836026 5.414588 7.267001 7.329592 1.361467 3.569094 2.607274 2.852337 1.364197 4.928199 5.985596 5.496776 6.328229 6.605753 2.407405 3.579831 1.424058 0.000000 2.153279 5.924929 4.748489 5.567931 6.294030 3.593681 3.606248 4.105398 1.353831 1.355911 4.456884 4.483696 4.470446 5.123906 5.244406 2.252010 4.432974 2.723116 2.343811 0.000000 5.368815 9.228202 7.779475 9.520105 9.413631 1.486516 5.982169 4.572936 5.056031 2.737250 7.359828 8.299999 7.886868 8.659555 8.752582 4.835399 5.782618 3.758779 2.433690 4.092781 0.000000 7.056331 2.389560 2.122586 4.355078 4.911499 6.680523 2.073614 3.945920 4.160634 6.107564 1.106772 3.287217 2.178229 3.096375 4.433726 3.405981 2.638785 4.282999 5.636375 5.452253 8.036667 0.000000 4.031178 3.349395 2.865484 2.054621 4.112574 6.731181 3.507917 5.560077 2.537342 4.884380 2.947670 1.101573 2.166207 2.198348 2.702122 3.348523 4.916890 4.759548 5.371763 3.597315 7.569199 3.946115 0.000000 5.153198 2.077855 3.334114 3.006656 5.772659 6.357331 2.681134 4.659543 2.894661 5.040158 2.248691 2.247316 1.099236 3.406741 4.616609 2.981708 3.876431 4.209363 5.110686 4.066856 7.410656 2.848118 2.461666 0.000000 6.996336 2.956963 2.128646 2.674300 2.699623 8.567061 4.268022 6.453464 4.933199 7.267453 2.936751 2.204147 2.876975 1.108951 2.177506 4.996858 5.349546 6.270345 7.318024 6.194485 9.683278 3.256947 3.098446 3.945323 0.000000 4.825597 4.984327 2.661973 3.759119 2.137965 7.011265 4.206275 5.916264 3.542967 5.394216 3.756395 2.812800 3.918682 2.163012 1.110654 4.078139 5.356093 5.224707 5.782112 4.348499 7.815381 4.686001 2.489087 4.567899 3.090514 0.000000 5.979030 4.915754 3.401399 3.139969 2.055974 8.712829 5.388670 7.381177 4.925894 7.005017 4.501835 2.872510 4.286683 2.160378 1.102813 5.508691 6.610573 6.785619 7.437620 5.832542 9.534028 5.249104 2.962162 5.080410 2.524894 1.804453 0.000000 6.673121 2.221797 3.901246 0.993230 4.967753 9.145724 5.041089 7.327710 5.122940 7.532829 3.807578 2.000915 2.584940 2.811898 3.880564 5.529794 6.303768 6.923878 7.819494 6.301113 10.137775 4.179428 2.868720 3.166900 2.608526 4.457708 3.723037 0.000000 7.534683 4.713495 3.663992 6.571146 6.300662 5.246323 2.187715 2.155762 4.573498 5.587716 2.852496 5.300447 4.176754 5.064850 6.039875 3.279294 1.088567 3.226903 4.619570 5.501830 6.724436 2.491052 5.584009 4.392521 5.463342 5.950443 7.040432 6.555421 0.000000 7.048247 5.430740 2.523219 5.051407 0.991464 7.886134 4.624489 6.132331 5.146630 6.878743 3.990320 4.092907 4.765314 2.638772 2.004485 5.063293 5.357393 5.963683 6.832228 6.100543 8.913401 4.464858 4.330179 5.694403 2.940696 2.414639 2.878543 5.357169 5.560890 0.000000 5.029254 9.457212 7.740079 9.482936 9.053407 2.134018 6.217819 5.024329 5.050643 2.714201 7.519710 8.266789 8.051741 8.538675 8.440012 5.003133 6.154178 4.088636 2.741129 3.989378 1.102157 8.284056 7.465681 7.665766 9.597150 7.439549 9.184781 10.171078 7.127859 8.593480 0.000000 6.463014 10.056672 8.582681 10.508906 10.252491 2.049952 6.714032 5.020702 6.048850 3.803531 8.136935 9.257754 8.760880 9.557278 9.674601 5.682512 6.314731 4.464538 3.290068 5.158053 1.098364 8.724973 8.575447 8.292429 10.554013 8.758505 10.499117 11.088970 7.162888 9.688651 1.819061 0.000000 5.013229 9.197381 8.082222 9.413435 9.807340 2.134598 6.218585 5.030004 5.046674 2.705998 7.549032 8.295412 7.871217 8.844885 9.001801 5.004146 6.160809 4.090336 2.739066 3.981116 1.102114 8.258371 7.519515 7.265491 9.875313 8.065352 9.706218 10.044253 7.138510 9.385317 1.798697 1.819406 0.000000 0.2508384 0.1573311 0.1147121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 9892 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.43D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1055.96983928485 -1055.39898536242 0.570853922433 -1056.05244363179 -0.653458269368 -1056.19199252629 -0.139548894506 -1056.20203072868 -0.010038202388 -1056.21757067674 -0.015539948056 -1056.21868424271 -0.001113565968 -1056.21881032656 -0.000126083859 -1056.21886322927 -0.000052902705 -1056.21887543755 -0.000012208282 -1056.21887761199 -0.000002174437 -1056.21887852221 -0.000000910223 -1056.21887859136 -0.000000069154 -1056.21887860514 -0.000000013777 -1056.21887860665 -0.000000001507 -1056.21887860672 -0.000000000075 -1056.21887860676 -0.000000000034 -1056.21887861 17 1.044322285072e+03 -5.961394094753e+03 2.114505551102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.54674104e-01 2.08270718e-01 9.28694614e-01 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 53 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001011233 -0.002361587 -0.006519732 0.039955576 -0.040090526 0.031460449 0.014894690 0.013094823 0.012500180 0.019549458 -0.019413530 -0.014448310 0.013874823 0.022181969 -0.008416351 -0.003369594 0.004262318 0.006880630 -0.012561461 0.003359846 0.012343387 -0.006497814 0.005967603 0.004534881 0.005444096 0.000177016 0.010579554 0.003372911 -0.000438475 0.002767582 -0.011737514 0.006079428 0.007016589 -0.013111929 0.006950996 -0.014016310 -0.042432212 0.022770686 -0.015466123 -0.004163488 0.000603720 -0.008047256 0.001323665 -0.005568914 -0.012423977 -0.014723036 0.001622702 -0.006078844 0.003644017 -0.012872411 -0.021719241 0.017823017 -0.007546038 0.001246693 0.016914667 -0.009612009 -0.005125755 -0.003490937 0.006490963 0.011361989 -0.005289833 0.005147948 0.006634418 -0.009473143 -0.007586620 -0.008137345 0.003566620 0.006720806 0.013707247 0.003967412 0.008673845 0.000548378 -0.006473566 -0.002143767 -0.009934187 -0.002871101 -0.006181764 0.000883299 -0.001719411 -0.003174035 0.005809548 0.001897225 -0.000854966 0.005648766 0.001312360 0.000594823 0.003189087 0.000986104 0.003736545 0.005717187 -0.000844808 0.001380026 -0.004712958 -0.005914058 0.000844844 -0.004703076 -0.002841504 -0.002816264 -0.003080399 0.042432212 0.011722905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.24478617014 -1056.24500917444 -0.000223004303 -1056.24500441375 0.000004760694 -1056.24501274194 -0.000008328192 -1056.24501279346 -0.000000051516 -1056.24501287507 -0.000000081615 -1056.24501288491 -0.000000009838 -1056.24501288523 -0.000000000318 -1056.24501288542 -0.000000000190 -1056.24501288541 0.000000000010 -1056.24501289 10 1.043806377493e+03 -5.889044277677e+03 2.078542108485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 -24.287248 -18.832873 -18.802614 -18.784788 -18.762560 -14.100979 -14.045748 -14.037932 -14.032185 -10.042440 -10.039737 -10.032033 -10.017132 -10.014167 -10.000131 -9.981332 -9.973398 -9.972801 -9.965237 -9.953788 -1.105912 -1.021887 -1.000249 -0.974088 -0.955137 -0.938056 -0.929975 -0.867721 -0.844461 -0.751114 -0.741819 -0.726343 -0.684638 -0.670614 -0.648275 -0.624689 -0.602896 -0.591987 -0.566496 -0.563442 -0.545028 -0.515838 -0.504210 -0.497545 -0.484872 -0.467299 -0.462694 -0.453147 -0.447826 -0.439086 -0.430702 -0.426707 -0.410179 -0.400734 -0.398612 -0.388047 -0.384331 -0.375671 -0.362356 -0.354259 -0.351892 -0.335672 -0.323691 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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 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 -24.28725 -18.83287 -18.80261 -18.78479 -18.76256 -14.10098 -14.04575 -14.03793 -14.03219 -10.04244 -10.03974 -10.03203 -10.01713 -10.01417 -10.00013 -9.98133 -9.97340 -9.97280 -9.96524 -9.95379 -1.10591 -1.02189 -1.00025 -0.97409 -0.95514 -0.93806 -0.92997 -0.86772 -0.84446 -0.75111 -0.74182 -0.72634 -0.68464 -0.67061 -0.64828 -0.62469 -0.60290 -0.59199 -0.56650 -0.56344 -0.54503 -0.51584 -0.50421 -0.49754 -0.48487 -0.46730 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6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 1.03788 0.96274 1.08328 1.01673 0.72827 0.84232 0.78463 0.33904 0.03416 0.02423 0.01435 1.13100 0.86135 1.02107 0.93393 1.25020 1.33729 1.31971 0.43554 0.46965 0.47205 1.13243 0.85929 0.94723 0.92546 1.17167 1.10666 1.11980 0.33662 0.37502 0.30781 1.13235 0.85942 0.94728 0.91545 1.14397 1.14926 1.14504 0.35779 0.38929 0.38901 1.13236 0.85948 0.94825 0.90541 1.19453 1.06634 1.17403 0.44038 0.32752 0.38525 1.13236 0.85930 0.95247 0.88931 0.99731 1.23546 1.19384 0.16529 0.41840 0.37175 1.15921 0.83094 0.83074 0.70226 0.98501 1.11033 0.99533 0.10008 0.36929 0.09644 1.15988 0.83018 0.89567 0.78306 0.99129 0.91564 0.98180 0.06211 0.27453 0.13171 1.15969 0.83032 0.88165 0.74118 1.07189 0.94509 0.93158 0.15717 0.28758 -0.04468 1.15964 0.83042 0.87706 0.72594 1.06848 0.90742 0.98968 0.14368 0.22006 0.05194 1.17445 0.81404 0.75219 0.57597 0.76733 0.81985 0.94897 0.04339 0.05747 0.10113 1.17439 0.81405 0.74381 0.55103 0.87128 0.80311 0.89714 0.12146 0.04107 0.14210 1.17456 0.81389 0.76365 0.57970 0.80843 0.85433 0.83246 0.11488 0.13421 0.03424 1.17450 0.81395 0.75245 0.54233 0.87950 0.85661 0.80335 0.10666 0.06837 0.05975 1.17438 0.81418 0.74468 0.61421 0.92647 0.76533 0.90559 0.19050 0.08143 0.12445 1.17428 0.81402 0.76861 0.25950 0.87416 0.85444 0.86658 0.06963 0.19143 -0.03568 1.17443 0.81412 0.78420 0.42467 0.87610 0.80096 0.88455 0.11509 0.18912 0.13553 1.17422 0.81396 0.75382 0.40396 0.91040 0.86511 0.85966 0.00870 0.21317 0.09688 1.17442 0.81398 0.78534 0.25968 0.84345 0.79640 0.88477 0.04553 0.14149 0.07499 1.17445 0.81431 0.75879 0.63499 0.86055 0.81169 0.83954 0.29695 0.21971 0.04660 1.17438 0.81427 0.75431 0.68396 0.77019 0.98366 0.87168 0.11516 0.19912 0.13616 0.51045 0.24098 0.50788 0.18145 0.51174 0.21948 0.51230 0.24151 0.51076 0.28287 0.51195 0.25241 0.48016 0.16616 0.51000 0.21177 0.48531 0.16256 0.50927 0.24175 0.51228 0.24552 0.50930 0.24208 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 I F O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.132374 -0.231813 -0.282003 -0.428863 -0.433558 -0.215477 -0.179628 -0.025864 0.038537 0.025678 -0.054809 -0.159451 -0.110351 -0.057459 -0.341230 0.163020 -0.198766 -0.099877 0.179936 -0.457570 -0.502886 0.248569 0.310668 0.268786 0.246190 0.206365 0.235642 0.353679 0.278229 0.352137 0.248974 0.242195 0.248628 0.00000 -7.43281992e-01 -2.67688845e-01 7.92991267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8892 -0.6804 2.0156 2.8451 -132.7782 -141.9400 -140.3950 -7.5697 14.5261 -2.7020 5.5929 -3.5690 -2.0240 -7.5697 14.5261 -2.7020 -157.1632 -26.3512 172.6533 -33.4425 -22.6848 70.4298 12.8023 -19.3378 64.5620 27.7166 -5422.9020 -1310.0185 -2646.1734 -85.9409 58.8517 361.2058 -194.5771 -18.0129 -147.5601 -1246.7566 -1619.0609 -765.4027 -38.7598 50.8579 190.7436 0 -1056.2450129 7.084E-9 1.294E-5 4.1581913,-2.6534324,-1.5047589,-5.6278826,10.7998075,-2.008861 C01 [X(C11H12F1I1N4O4)] -0.743282 -0.2676888 0.7929913 @ -0.000004148 0.000003496 0.000004950 -0.000012924 0.000006233 -0.000015470 0.000025695 0.000036214 -0.000005977 -0.000004543 -0.000015775 -0.000021431 0.000006545 0.000008837 0.000000347 0.000004026 -0.000013808 0.000014518 0.000020187 -0.000003293 0.000010099 -0.000004141 0.000002232 -0.000000760 0.000008136 0.000001593 0.000018342 0.000006903 -0.000007677 0.000018576 -0.000048827 -0.000044673 0.000014196 -0.000010671 0.000016715 0.000009710 0.000028788 -0.000012373 0.000003825 0.000018165 -0.000002380 -0.000009924 -0.000018405 -0.000008126 -0.000011263 -0.000008132 0.000002927 -0.000018769 0.000018645 -0.000014296 -0.000001341 0.000001724 -0.000011688 0.000014818 -0.000004464 0.000018834 -0.000004028 -0.000023941 0.000013420 -0.000022549 -0.000000034 0.000010331 0.000002259 0.000008581 0.000005607 -0.000007493 0.000005490 0.000000590 -0.000009725 -0.000002414 -0.000001363 -0.000005264 -0.000004712 0.000002773 -0.000007658 0.000001388 0.000000958 0.000003144 -0.000002379 0.000007601 -0.000006338 -0.000002610 0.000005879 -0.000009011 0.000004001 -0.000003747 0.000002252 -0.000002838 -0.000003618 -0.000000761 -0.000001247 -0.000001029 0.000013063 0.000000758 -0.000000770 0.000014004 -0.000002602 0.000000376 0.000013659 398.04497319999984 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000197611 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H12FIN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.04497319999984 0 1 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17325.inp" -scrdir="/scratch/" chk=000197611-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 000197611 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 33 127 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000444 0.000090 0.056633 0.015009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.4507922630 235 547 235 77 77 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 33 33 33 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 0 398.04497319999984 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.950387 0.000000 6.072280 3.234747 0.000000 5.776114 2.716266 3.706019 0.000000 6.959755 5.444845 2.914417 4.613349 0.000000 5.355599 8.046012 6.585752 8.617651 8.458609 0.000000 5.485103 3.634860 2.396924 4.814463 5.140671 4.664087 0.000000 6.257024 5.784340 4.410892 7.070193 6.835642 3.091738 2.303432 0.000000 3.004312 4.625988 3.493893 4.472000 5.350297 4.213608 2.481353 3.652014 0.000000 3.006818 6.910770 5.587773 6.851691 7.210153 2.364545 4.081113 3.780025 2.434749 0.000000 5.987806 2.424617 1.473469 3.739177 4.363996 6.090058 1.461942 3.698516 3.134625 5.225999 0.000000 5.114012 2.429273 2.414858 1.449146 3.881097 7.324119 3.454347 5.701112 3.266630 5.695491 2.469611 0.000000 5.577135 1.477795 2.423276 2.510988 4.834086 6.762685 2.536623 4.778254 3.158039 5.485878 1.547946 1.546885 0.000000 5.947227 3.057371 1.500117 2.517891 2.475048 7.600079 3.551667 5.721116 3.897535 6.207411 2.425779 1.550716 2.423042 0.000000 5.757212 4.553611 2.434427 3.346982 1.463737 7.847417 4.468764 6.384737 4.265247 6.320655 3.668568 2.595122 3.775122 1.526388 0.000000 4.257176 4.502520 3.177029 5.074449 5.493114 3.670711 1.397479 2.335982 1.363958 2.703408 2.567330 3.726622 3.148980 4.067065 4.656227 0.000000 6.495861 4.642575 3.394758 6.168102 6.044066 4.328773 1.412734 1.339240 3.579048 4.502889 2.560879 4.827038 3.795433 4.750322 5.616989 2.243312 0.000000 4.875785 5.708969 4.292192 6.498922 6.530788 2.414662 2.249615 1.407779 2.495202 2.408579 3.680805 5.148235 4.460741 5.372712 5.871784 1.429060 2.166634 0.000000 4.308489 6.836025 5.414588 7.267000 7.329592 1.361468 3.569094 2.607274 2.852336 1.364197 4.928199 5.985596 5.496776 6.328228 6.605753 2.407404 3.579832 1.424057 0.000000 2.153279 5.924929 4.748488 5.567931 6.294029 3.593681 3.606247 4.105398 1.353831 1.355911 4.456884 4.483696 4.470446 5.123906 5.244406 2.252009 4.432974 2.723115 2.343811 0.000000 5.368814 9.228201 7.779474 9.520104 9.413631 1.486515 5.982168 4.572937 5.056030 2.737250 7.359828 8.299999 7.886868 8.659555 8.752581 4.835398 5.782618 3.758778 2.433690 4.092780 0.000000 7.056331 2.389559 2.122587 4.355078 4.911499 6.680524 2.073614 3.945920 4.160634 6.107565 1.106772 3.287217 2.178229 3.096376 4.433726 3.405981 2.638785 4.283000 5.636375 5.452253 8.036667 0.000000 4.031179 3.349394 2.865484 2.054621 4.112574 6.731181 3.507917 5.560076 2.537342 4.884380 2.947669 1.101573 2.166207 2.198348 2.702122 3.348523 4.916890 4.759548 5.371763 3.597315 7.569199 3.946115 0.000000 5.153198 2.077855 3.334115 3.006657 5.772660 6.357331 2.681134 4.659543 2.894662 5.040159 2.248691 2.247317 1.099236 3.406742 4.616609 2.981708 3.876432 4.209363 5.110685 4.066856 7.410655 2.848119 2.461666 0.000000 6.996336 2.956962 2.128646 2.674299 2.699623 8.567061 4.268021 6.453463 4.933198 7.267452 2.936751 2.204147 2.876975 1.108951 2.177506 4.996858 5.349545 6.270344 7.318023 6.194484 9.683277 3.256947 3.098445 3.945324 0.000000 4.825598 4.984326 2.661973 3.759119 2.137964 7.011265 4.206275 5.916263 3.542968 5.394216 3.756394 2.812800 3.918683 2.163011 1.110654 4.078139 5.356092 5.224707 5.782112 4.348499 7.815381 4.686001 2.489087 4.567899 3.090514 0.000000 5.979031 4.915754 3.401399 3.139968 2.055974 8.712830 5.388670 7.381177 4.925895 7.005017 4.501835 2.872510 4.286684 2.160378 1.102813 5.508691 6.610573 6.785619 7.437620 5.832541 9.534027 5.249105 2.962163 5.080411 2.524894 1.804454 0.000000 6.673121 2.221797 3.901246 0.993230 4.967753 9.145724 5.041088 7.327709 5.122940 7.532829 3.807577 2.000915 2.584940 2.811898 3.880564 5.529794 6.303768 6.923878 7.819494 6.301113 10.137775 4.179428 2.868719 3.166900 2.608526 4.457708 3.723037 0.000000 7.534683 4.713496 3.663992 6.571146 6.300662 5.246323 2.187716 2.155762 4.573497 5.587716 2.852496 5.300448 4.176755 5.064851 6.039875 3.279294 1.088566 3.226903 4.619569 5.501830 6.724435 2.491053 5.584009 4.392521 5.463342 5.950444 7.040433 6.555421 0.000000 7.048247 5.430740 2.523219 5.051406 0.991464 7.886134 4.624489 6.132331 5.146630 6.878742 3.990319 4.092907 4.765314 2.638771 2.004484 5.063292 5.357393 5.963683 6.832228 6.100542 8.913400 4.464858 4.330179 5.694403 2.940696 2.414638 2.878543 5.357168 5.560890 0.000000 5.029254 9.457212 7.740079 9.482936 9.053407 2.134018 6.217819 5.024330 5.050644 2.714201 7.519710 8.266790 8.051742 8.538676 8.440012 5.003134 6.154178 4.088636 2.741130 3.989379 1.102156 8.284057 7.465682 7.665766 9.597150 7.439549 9.184782 10.171078 7.127860 8.593480 0.000000 6.463013 10.056672 8.582681 10.508905 10.252491 2.049951 6.714032 5.020703 6.048849 3.803531 8.136935 9.257754 8.760880 9.557278 9.674601 5.682512 6.314731 4.464538 3.290068 5.158053 1.098365 8.724974 8.575447 8.292428 10.554013 8.758505 10.499117 11.088970 7.162888 9.688650 1.819061 0.000000 5.013229 9.197381 8.082222 9.413435 9.807340 2.134598 6.218585 5.030005 5.046674 2.705998 7.549032 8.295412 7.871217 8.844885 9.001801 5.004146 6.160809 4.090336 2.739066 3.981116 1.102114 8.258371 7.519515 7.265491 9.875313 8.065352 9.706219 10.044253 7.138510 9.385317 1.798697 1.819406 0.000000 C11H12FIN4O4 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 0 398.04497319999984 AuxInfo=1/0/N:21,15,17,14,13,18,12,16,19,11,20,2,1,8,9,10,7,5,4,6,3/CRV:3.3,6.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:33IFOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4;s2s11s12;s3s12;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2508384 0.1573311 0.1147121 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= 11175 NPrTT= 57415 LenC2= 9892 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.43D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1056.00553535196 -1055.39517977361 0.610355578347 -1055.84430839782 -0.449128624204 -1056.19453497675 -0.350226578933 -1056.22489501717 -0.030360040422 -1056.23990784601 -0.015012828841 -1056.24416408775 -0.004256241733 -1056.24461711539 -0.000453027647 -1056.24487664761 -0.000259532215 -1056.24492942899 -0.000052781380 -1056.24493511123 -0.000005682244 -1056.24493719833 -0.000002087100 -1056.24493732024 -0.000000121912 -1056.24493734673 -0.000000026488 -1056.24493734815 -0.000000001415 -1056.24493734831 -0.000000000164 -1056.24493734833 -0.000000000016 -1056.24493735 17 1.043806496996e+03 -5.889044431996e+03 2.078542205388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 939524096 MDV= 554846287 LenX= 554846287 LenY= 554790621 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523527 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072444. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.30D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.11D+02 2.37D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 9.44D-01 2.56D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-03 2.93D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.23D-07 5.31D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.02D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.41D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.789 -3.881 226.800 10.799 2.139 107.241 383.979 -15.624 437.317 29.788 9.749 168.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985.900S Mon Nov 6 10:45:02 2017 -24.28726 -18.83287 -18.80261 -18.78479 -18.76255 -14.10097 -14.04576 -14.03794 -14.03219 -10.04244 -10.03972 -10.03203 -10.01712 -10.01418 -10.00013 -9.98133 -9.97340 -9.97281 -9.96524 -9.95378 -1.10592 -1.02189 -1.00025 -0.97409 -0.95514 -0.93806 -0.92997 -0.86772 -0.84446 -0.75111 -0.74181 -0.72634 -0.68464 -0.67061 -0.64827 -0.62469 -0.60289 -0.59199 -0.56650 -0.56344 -0.54503 -0.51584 -0.50421 -0.49754 -0.48487 -0.46730 -0.46269 -0.45315 -0.44783 -0.43909 -0.43070 -0.42671 -0.41018 -0.40073 -0.39861 -0.38804 -0.38433 -0.37567 -0.36236 -0.35427 -0.35189 -0.33568 -0.32369 -0.31921 -0.30271 -0.29566 -0.29163 -0.28518 -0.27838 -0.26503 -0.25634 -0.25371 -0.24899 -0.24039 -0.23134 -0.23045 -0.22375 -0.09925 -0.08334 -0.07642 -0.04325 -0.03227 0.01800 0.02000 0.03400 0.03624 0.03832 0.04927 0.05882 0.06554 0.06678 0.07847 0.07925 0.09516 0.09624 0.10368 0.11944 0.12377 0.12956 0.13222 0.14451 0.15104 0.15388 0.15993 0.16237 0.16424 0.17094 0.18236 0.19562 0.19827 0.20734 0.21387 0.21489 0.22280 0.23449 0.24050 0.24316 0.25449 0.26217 0.26807 0.27231 0.27695 0.28796 0.29442 0.30300 0.31481 0.31863 0.32223 0.32774 0.33535 0.34457 0.34864 0.35913 0.36091 0.36998 0.37240 0.37745 0.39939 0.41080 0.41411 0.41703 0.43284 0.43924 0.44430 0.45895 0.47169 0.48612 0.50310 0.51184 0.52288 0.54702 0.55185 0.55480 0.57714 0.59077 0.60312 0.62737 0.64160 0.65403 0.66309 0.68184 0.69291 0.69809 0.72770 0.73867 0.75009 0.75909 0.76299 0.77086 0.79179 0.80164 0.80779 0.81945 0.83730 0.85277 0.85486 0.87350 0.87762 0.89442 0.92442 0.94001 0.94345 0.96145 0.97444 0.99061 0.99799 1.00953 1.03822 1.04196 1.04372 1.05592 1.07146 1.08352 1.08842 1.10647 1.11697 1.13193 1.15718 1.18113 1.20619 1.22103 1.23729 1.24682 1.30073 1.38342 1.39988 1.41447 1.45532 1.49904 1.65000 1.73571 1.75166 1.78278 1.93661 12.69696 22.31736 22.37280 22.40980 22.46179 22.48621 22.49862 22.51779 22.55445 22.59328 22.61885 22.68582 31.45830 31.49321 31.50285 31.53078 41.48389 41.51005 41.51697 41.53393 52.95977 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 I F O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.132321 -0.231785 -0.282003 -0.428862 -0.433579 -0.215515 -0.179590 -0.025855 0.038619 0.025540 -0.054494 -0.159385 -0.110292 -0.057757 -0.341182 0.162795 -0.198875 -0.099951 0.180083 -0.457357 -0.502908 0.248412 0.310714 0.268702 0.246309 0.206365 0.235620 0.353692 0.278276 0.352130 0.248981 0.242201 0.248632 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 I F O O O O N N N N C C C C C C C C C C C 0.132321 -0.231785 -0.282003 -0.075170 -0.081449 -0.215515 -0.179590 -0.025855 0.038619 0.025540 0.193918 0.151330 0.158409 0.188552 0.100803 0.162795 0.079401 -0.099951 0.180083 -0.457357 0.236906 0.00000 4.72818996e-01 8.06220332e-01 -6.16016986e-01 2.19788631e+02 -3.88076114e+00 2.26799897e+02 1.07985998e+01 2.13929616e+00 1.07241450e+02 -9.0361 -5.6201 -5.2622 -0.0005 0.0001 0.0006 13.8045 25.9018 49.7045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4621 25.8442 49.6978 61.7836 72.4324 90.3145 98.7637 112.5128 123.5148 129.4394 165.4795 173.0342 195.2633 227.2674 236.1867 250.8965 266.6852 298.2276 307.5037 317.6506 366.1447 372.9226 398.9658 424.7032 431.2405 497.6449 504.2509 539.1764 547.7119 624.0325 644.9959 656.4812 662.2197 678.0681 707.0536 730.3986 786.3384 792.5744 814.0134 830.3954 851.7354 859.9825 892.9813 914.5460 961.0274 972.0708 1014.3086 1018.8731 1027.8862 1047.1145 1085.2525 1106.7778 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