Gaussian 09 GINC-KIMIK2033 CBGUSER 000236078 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4914.inp" -scrdir="/scratch/" chk=000236078.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 000236078 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 3 10 3 11 4 5 7 15 16 8 17 18 7 8 12 19 20 21 22 23 10 11 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4431 1.4388 1.4335 1.4399 1.5358 1.5347 1.5309 1.1082 1.1046 1.5298 1.1093 1.1081 1.5427 1.5419 1.5321 1.1175 1.1049 1.1083 1.109 1.1052 1.549 1.5487 1.5337 1.532 1.102 1.1046 1.1041 1.1024 1.0951 1.0954 1.0957 1.0963 1.0963 1.0946 1.0937 1.0937 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 4 3 3 3 7 7 15 3 3 3 8 8 17 7 7 7 8 8 12 4 4 4 6 6 20 5 5 5 6 6 22 10 10 10 11 11 13 1 1 1 9 9 24 2 2 2 9 9 26 6 6 6 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 1 2 3 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 2 4 5 4 5 5 7 15 16 15 16 16 8 17 18 17 18 18 8 12 19 12 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 13 14 13 14 14 9 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.4307 116.1693 108.7949 110.1996 103.6723 113.0147 105.3618 115.2057 111.1855 108.3125 110.6944 110.5281 109.9689 106.0143 111.7813 108.6973 108.4626 110.3117 111.3308 106.0536 109.6366 110.6204 108.6565 110.6358 108.6535 108.5834 111.2167 109.8407 109.4454 110.1955 109.6878 106.3322 111.6028 109.2281 109.6746 109.7602 110.2449 106.1788 107.3568 109.5092 109.8076 109.5659 109.7862 110.7494 111.0451 108.9286 102.0043 112.3255 112.4346 109.5851 110.5123 101.9923 109.1252 112.5845 112.4137 109.6884 111.4078 111.3316 111.8053 107.3415 107.4017 107.3136 111.2416 111.2563 112.3877 106.7867 107.443 107.4503 112.0535 112.0445 109.6312 107.8298 107.5467 107.5305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 10 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 12 12 12 19 19 19 7 7 7 12 12 12 19 19 19 7 7 7 8 8 8 19 19 19 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 4 5 9 24 25 1 4 5 9 26 27 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 28 29 30 28 29 30 28 29 30 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -53.559 70.862 -165.323 55.0062 -69.2043 174.9969 54.6929 -68.0484 165.3291 -57.1742 -177.0858 66.9249 165.4407 43.8113 -72.0159 -72.6032 165.7674 49.9402 48.5982 -73.0312 171.1416 -168.1903 69.8127 -45.0709 77.5613 -44.4358 -159.3194 -47.7088 -169.7059 75.4105 -54.12 -176.3806 67.2329 66.2082 -56.0525 -172.439 -177.0813 60.6581 -55.7284 52.245 -69.3037 174.7134 173.3101 51.7613 -64.2216 -69.2319 169.2194 53.2365 59.661 -178.2839 -61.55 -178.0587 -56.0037 60.7303 -58.9525 63.1026 179.8365 -58.6315 62.6086 179.2277 179.0975 -59.6625 56.9566 59.9839 -178.776 -62.1569 59.3327 179.1216 -60.8554 -178.9737 -59.1848 60.8382 -59.8178 59.9711 179.9942 -51.6531 70.6056 -165.2286 -170.533 -48.2743 75.8915 67.657 -170.0843 -45.9186 52.4949 165.8162 -69.6938 171.3383 -75.3403 49.1496 -66.8289 46.4925 170.9824 179.3563 -61.7169 58.8296 61.8523 -179.2209 -58.6743 -59.401 59.5258 -179.9277 60.3209 -178.3159 -59.0105 178.1312 -60.5056 58.7998 -60.7456 60.6176 179.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7788 LenP2D= 26125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.66D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00340 0.00342 0.00490 0.00513 0.00536 0.00573 0.01121 0.01776 0.01834 0.02080 0.03618 0.03663 0.03828 0.03871 0.04412 0.04420 0.04479 0.04727 0.04787 0.04812 0.04836 0.05414 0.05418 0.05439 0.05490 0.05529 0.05535 0.05544 0.05580 0.05782 0.05813 0.05936 0.06723 0.06950 0.07752 0.08084 0.08163 0.08179 0.08276 0.08587 0.08812 0.09057 0.10375 0.11527 0.11875 0.12196 0.12577 0.12723 0.13581 0.14701 0.15726 0.15836 0.15944 0.16000 0.16000 0.16000 0.16000 0.16009 0.16018 0.16121 0.16226 0.17109 0.18327 0.20106 0.26131 0.26819 0.27111 0.27286 0.27836 0.28369 0.28794 0.29082 0.29184 0.29250 0.29441 0.31750 0.32157 0.32697 0.32756 0.32798 0.32864 0.33080 0.33118 0.33142 0.33183 0.33225 0.33235 0.33443 0.33509 0.33826 0.34097 0.34120 0.34161 0.34210 0.34252 0.34320 0.34390 0.35001 0.35446 0.37501 0.41282 RFO step: Lambda=-9.65588932D-07. 1 2 0.00059046 0.00000041 0.00000127 0.00000125 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.79269 2.78624 2.79348 2.78485 2.92613 2.89754 2.92436 2.09260 2.08943 2.92053 2.08661 2.09086 2.92936 2.92903 2.91635 2.10319 2.09379 2.09521 2.09323 2.09296 2.93482 2.93339 2.92143 2.92301 2.10185 2.08578 2.08589 2.10238 2.09095 2.09058 2.09259 2.09054 2.09043 2.09250 2.09088 2.09087 2.08405 1.98119 1.98504 1.92435 1.94686 1.84340 1.94960 1.84712 1.94722 1.94288 1.86795 1.94248 1.92124 1.92116 1.86584 1.95158 1.88461 1.87553 1.93999 1.92941 1.87984 1.91498 1.94509 1.88017 1.94517 1.88279 1.89327 1.95418 1.91151 1.90600 1.92157 1.89739 1.87121 1.95716 1.90276 1.91065 1.90226 1.91845 1.87044 1.85995 1.90811 1.92526 1.90864 1.92542 1.93490 1.95352 1.93069 1.82528 1.91949 1.93873 1.89355 1.95136 1.82537 1.93087 1.94054 1.91940 1.89382 1.94588 1.94261 1.93031 1.88258 1.88063 1.87914 1.93449 1.93380 1.94897 1.87739 1.88334 1.88321 1.93362 1.93369 1.92740 1.88509 1.89080 1.89183 -0.94391 1.23282 -2.93183 0.99268 -1.15452 3.09328 0.94489 -1.23027 2.93044 -0.99110 -3.09276 1.15458 2.99917 0.89907 -1.13376 -1.12148 3.06161 1.02879 0.94209 -1.15801 3.09236 -3.05699 1.08665 -0.93673 1.18532 -0.95423 -2.97761 -0.93869 -3.07824 1.18157 -0.96867 -3.10531 1.13362 1.09971 -1.03693 -3.08119 -3.13108 1.01547 -1.02879 0.96179 -1.14634 3.09586 3.06943 0.96129 -1.07969 -1.12706 3.04799 1.00700 0.97061 3.10151 -1.13668 3.13359 -1.01870 1.02630 -1.07471 1.05619 3.10119 -0.96403 1.14440 -3.09365 -3.12696 -1.01853 1.02661 1.07964 -3.09512 -1.04998 1.01572 3.11866 -1.07641 -3.12166 -1.01871 1.06940 -1.05134 1.05161 3.13972 -0.95676 1.19677 -2.98989 -3.01774 -0.86421 1.23231 1.13347 -2.99619 -0.89966 0.95426 2.98729 -1.19793 3.01489 -1.23527 0.86270 -1.13587 0.89716 2.99513 3.11643 -1.08385 1.01597 1.08615 -3.11412 -1.01430 -1.04058 1.04233 -3.14104 1.07149 -3.11977 -1.02347 3.12168 -1.06958 1.02673 -1.04462 1.04731 -3.13958 -0.00047 0.00022 0.00028 0.00013 -0.00006 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00013 -0.00001 -0.00004 0.00004 0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 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-0.00002 -0.00029 0.00011 -0.00012 0.00015 -0.00007 0.00005 -0.00011 -0.00021 -0.00006 -0.00005 0.00006 0.00025 0.00002 -0.00042 -0.00018 0.00005 0.00026 0.00023 0.00007 0.00027 0.00016 -0.00002 -0.00021 -0.00004 -0.00014 -0.00051 -0.00009 -0.00025 0.00031 0.00049 0.00004 0.00018 0.00005 0.00014 -0.00030 0.00001 -0.00009 0.00005 0.00008 -0.00006 -0.00014 0.00006 0.00001 -0.00002 -0.00004 0.00014 -0.00001 -0.00005 -0.00003 0.00018 0.00006 -0.00009 0.00004 -0.00004 -0.00015 -0.00100 -0.00083 -0.00032 0.00020 0.00023 0.00036 0.00062 -0.00011 0.00055 -0.00017 0.00006 0.00008 0.00091 0.00076 0.00112 0.00083 0.00068 0.00104 -0.00005 -0.00020 0.00015 -0.00129 -0.00115 -0.00092 -0.00062 -0.00048 -0.00025 -0.00005 0.00008 0.00032 -0.00011 -0.00001 0.00004 0.00002 0.00012 0.00017 -0.00052 -0.00041 -0.00037 0.00022 0.00028 0.00026 0.00004 0.00010 0.00009 -0.00041 -0.00035 -0.00036 0.00035 0.00018 0.00038 0.00025 0.00008 0.00028 0.00014 -0.00003 0.00017 -0.00031 -0.00063 -0.00026 -0.00019 -0.00050 -0.00013 -0.00005 -0.00036 0.00001 -0.00057 -0.00067 -0.00064 -0.00057 -0.00066 -0.00063 -0.00062 -0.00071 -0.00068 0.00101 0.00076 0.00132 0.00102 0.00077 0.00133 0.00111 0.00086 0.00142 -0.00016 -0.00017 -0.00047 0.00007 0.00007 -0.00024 -0.00027 -0.00028 -0.00058 0.00046 0.00040 0.00043 0.00016 0.00011 0.00014 0.00044 0.00039 0.00042 -0.00042 -0.00021 -0.00043 -0.00013 0.00008 -0.00014 -0.00051 -0.00030 -0.00052 2.79088 2.78704 2.79463 2.78530 2.92594 2.89750 2.92441 2.09280 2.08932 2.92086 2.08650 2.09098 2.92930 2.92885 2.91653 2.10314 2.09368 2.09523 2.09325 2.09287 2.93458 2.93353 2.92160 2.92296 2.10165 2.08573 2.08590 2.10219 2.09091 2.09057 2.09254 2.09049 2.09040 2.09245 2.09078 2.09076 2.08413 1.98208 1.98450 1.92381 1.94776 1.84381 1.94953 1.84657 1.94700 1.94304 1.86795 1.94276 1.92128 1.92107 1.86542 1.95179 1.88442 1.87593 1.93988 1.92939 1.87955 1.91510 1.94496 1.88032 1.94510 1.88284 1.89317 1.95398 1.91146 1.90594 1.92163 1.89764 1.87122 1.95675 1.90258 1.91070 1.90252 1.91868 1.87051 1.86022 1.90827 1.92523 1.90843 1.92538 1.93475 1.95302 1.93060 1.82503 1.91979 1.93922 1.89360 1.95154 1.82542 1.93101 1.94024 1.91941 1.89373 1.94592 1.94269 1.93025 1.88244 1.88069 1.87915 1.93447 1.93376 1.94912 1.87737 1.88329 1.88318 1.93380 1.93375 1.92731 1.88513 1.89076 1.89168 -0.94491 1.23199 -2.93216 0.99288 -1.15429 3.09365 0.94550 -1.23039 2.93099 -0.99126 -3.09270 1.15466 3.00008 0.89983 -1.13264 -1.12064 3.06229 1.02982 0.94204 -1.15821 3.09251 -3.05828 1.08550 -0.93765 1.18470 -0.95471 -2.97786 -0.93874 -3.07815 1.18189 -0.96879 -3.10532 1.13366 1.09973 -1.03681 -3.08102 -3.13160 1.01505 -1.02916 0.96201 -1.14606 3.09612 3.06947 0.96140 -1.07960 -1.12747 3.04764 1.00664 0.97096 3.10169 -1.13631 3.13384 -1.01862 1.02658 -1.07456 1.05617 3.10136 -0.96434 1.14377 -3.09391 -3.12714 -1.01903 1.02647 1.07960 -3.09548 -1.04997 1.01514 3.11799 -1.07705 -3.12223 -1.01938 1.06876 -1.05195 1.05090 3.13904 -0.95575 1.19753 -2.98856 -3.01672 -0.86345 1.23365 1.13458 -2.99533 -0.89824 0.95410 2.98712 -1.19840 3.01496 -1.23520 0.86247 -1.13613 0.89689 2.99456 3.11689 -1.08344 1.01641 1.08631 -3.11401 -1.01417 -1.04014 1.04272 -3.14062 1.07107 -3.11998 -1.02390 3.12156 -1.06950 1.02659 -1.04513 1.04701 -3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000045 0.002555 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196160e-06 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 3 10 3 11 4 5 7 15 16 8 17 18 7 8 12 19 20 21 22 23 10 11 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4778 1.4744 1.4782 1.4737 1.5484 1.5333 1.5475 1.1074 1.1057 1.5455 1.1042 1.1064 1.5502 1.55 1.5433 1.113 1.108 1.1087 1.1077 1.1075 1.553 1.5523 1.546 1.5468 1.1123 1.1037 1.1038 1.1125 1.1065 1.1063 1.1073 1.1063 1.1062 1.1073 1.1064 1.1064 1.1028 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 4 3 3 3 7 7 15 3 3 3 8 8 17 7 7 7 8 8 12 4 4 4 6 6 20 5 5 5 6 6 22 10 10 10 11 11 13 1 1 1 9 9 24 2 2 2 9 9 26 6 6 6 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 1 2 3 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 2 4 5 4 5 5 7 15 16 15 16 16 8 17 18 17 18 18 8 12 19 12 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 13 14 13 14 14 9 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.5139 113.7342 110.2571 111.5466 105.6192 111.704 105.832 111.5675 111.3187 107.0259 111.296 110.079 110.0744 106.9046 111.8171 107.98 107.4602 111.1534 110.5471 107.707 109.7206 111.4452 107.7256 111.45 107.876 108.4767 111.9664 109.5217 109.2055 110.0979 108.7124 107.2122 112.1373 109.02 109.4719 108.9915 109.9191 107.1685 106.5671 109.3264 110.309 109.357 110.3183 110.8613 111.9286 110.6204 104.5809 109.9785 111.0813 108.4927 111.8046 104.5861 110.6308 111.1845 109.9735 108.5081 111.4904 111.3034 110.5984 107.8639 107.7522 107.6668 110.8382 110.7987 111.6678 107.5663 107.9076 107.9 110.7881 110.7923 110.4321 108.008 108.3348 108.394 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 8 8 8 12 12 12 19 19 19 7 7 7 12 12 12 19 19 19 7 7 7 8 8 8 19 19 19 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 4 5 9 24 25 1 4 5 9 26 27 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 28 29 30 28 29 30 28 29 30 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -54.0822 70.6354 -167.9816 56.8763 -66.149 177.2322 54.138 -70.4895 167.9017 -56.7856 -177.2024 66.1528 171.8396 51.5127 -64.9594 -64.2558 175.4173 58.9452 53.978 -66.3489 177.179 -175.1524 62.2605 -53.6705 67.9137 -54.6735 -170.6044 -53.7829 -176.3701 67.699 -55.5009 -177.9213 64.9516 63.0086 -59.4118 -176.539 -179.3975 58.1821 -58.945 55.1067 -65.6806 177.3798 175.8654 55.0781 -61.8616 -64.576 174.6367 57.6971 55.6118 177.7034 -65.1271 179.5414 -58.3671 58.8024 -61.5761 60.5155 177.685 -55.2347 65.5691 -177.2531 -179.1614 -58.3577 58.8202 61.859 -177.3373 -60.1594 58.1963 178.6862 -61.6739 -178.8579 -58.368 61.2719 -60.2371 60.2529 179.8927 -54.8182 68.5698 -171.308 -172.9039 -49.5159 70.6063 64.943 -171.669 -51.5468 54.6749 171.1589 -68.6363 172.7405 -70.7755 49.4293 -65.0803 51.4037 171.6085 178.5582 -62.0999 58.2108 62.2321 -178.426 -58.1153 -59.6209 59.7211 -179.9682 61.3917 -178.7498 -58.6406 178.8593 -61.2822 58.827 -59.8522 60.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338927 0.000000 1.443103 1.433532 0.000000 2.443696 2.476910 1.535768 0.000000 2.341944 2.361318 1.534664 2.592534 0.000000 4.170312 3.687247 2.949051 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2.178728 2.807874 1.107691 5.152195 5.192997 4.055029 2.776033 6.507603 5.420244 4.055110 4.216224 2.497033 3.097846 3.083399 3.820409 2.617228 0.000000 4.575034 3.959238 3.501315 3.979810 2.180901 2.190615 3.500497 1.107545 6.230909 5.892362 5.416014 2.794126 7.681771 6.405486 4.198816 5.029966 2.546996 2.512238 2.501338 4.352106 3.814076 1.782668 0.000000 2.136837 3.309982 2.794602 2.813188 4.206023 5.324471 4.275927 5.293348 2.197589 1.112251 2.795298 6.720814 2.686502 3.506888 3.015306 2.255799 4.630296 4.372507 5.459256 4.728768 4.529679 5.533705 6.248271 0.000000 2.052200 3.838100 3.369498 4.043761 4.437318 6.258896 5.534669 5.827634 2.205293 1.103745 3.468214 7.739846 2.872443 2.737073 4.119292 3.835555 4.479286 4.507450 6.333093 6.174511 5.792015 6.086549 6.617765 1.798369 0.000000 3.841890 2.051686 3.371453 4.049268 4.440283 5.413537 4.535810 4.894622 2.205977 3.469010 1.103807 6.313963 2.875294 2.737185 5.045112 3.782326 4.414654 5.370292 6.208060 5.340797 3.886954 4.319360 5.861777 3.836148 4.343883 0.000000 3.315439 2.136541 2.798364 2.820175 4.210572 4.730144 3.490255 4.686290 2.197071 2.795785 1.112532 5.745523 2.685807 3.506608 3.777313 2.201715 4.594818 4.932384 5.373929 4.066695 3.052186 4.411392 5.773722 2.642431 3.835448 1.798823 0.000000 6.408810 5.476457 5.072372 4.257690 4.763777 2.203885 2.811250 3.526820 7.645737 7.285871 6.459806 1.106481 8.681568 8.474864 4.476237 4.927552 5.673452 4.992368 2.528126 2.592809 3.125014 3.800590 3.809124 7.049905 8.240411 6.932457 6.136801 0.000000 6.378710 5.446200 5.068036 4.760919 4.256290 2.201382 3.525251 2.809621 7.823255 7.498498 6.702430 1.106288 9.071518 8.348198 4.965940 5.663600 4.949112 4.488918 2.525332 3.807949 3.798729 3.121970 2.592047 7.519202 8.379358 7.102630 6.674785 1.788621 0.000000 6.078929 4.588826 4.620524 4.256913 4.251707 2.193250 2.825765 2.822480 6.979877 6.943336 5.648852 1.107348 8.083246 7.609167 4.823658 4.932570 4.926285 4.835195 3.098528 3.168495 2.588831 2.586086 3.166965 6.913679 7.946655 5.888611 5.523336 1.788207 1.787078 0.000000 4.686314 4.197541 4.987571 5.502258 6.313495 7.552866 6.450789 7.157829 2.197855 3.502237 2.797322 8.643300 1.106269 2.801473 6.239228 4.850359 6.262423 6.978119 8.132831 7.053155 6.026331 6.806204 8.141218 3.721699 3.877354 2.702866 3.022091 9.125955 9.490073 8.357867 0.000000 4.196712 4.682777 4.985081 5.498524 6.310545 7.814373 6.761452 7.437258 2.197308 2.795481 3.501516 9.104889 1.106208 2.801649 5.951098 4.865687 6.279371 6.720291 8.169932 7.325346 6.623298 7.338360 8.373682 3.020834 2.697507 3.880175 3.720334 9.559982 9.906390 9.028588 1.784996 0.000000 4.116387 4.113579 4.459101 4.540817 5.955179 6.899434 5.628113 6.819077 2.209115 2.777162 2.776537 8.063349 1.107301 3.521507 5.123212 3.680403 6.189160 6.438917 7.325338 6.031549 5.412674 6.683352 7.862785 2.468779 3.253703 3.255744 2.467362 8.378619 8.980052 7.946443 1.789766 1.789630 0.000000 3.456808 4.034726 4.377261 5.537590 5.203343 7.333098 6.745616 6.479530 2.198091 2.809204 3.513257 8.660742 2.802863 1.106448 5.973977 5.401700 4.750231 5.644323 7.690740 7.601800 6.644387 6.370997 7.192367 3.782955 2.548295 3.777494 4.362987 9.367626 9.232709 8.596662 3.156761 2.602864 3.824374 0.000000 4.036490 3.455220 4.377304 5.538703 5.203765 7.049721 6.430400 6.152500 2.198140 3.513850 2.808069 8.169393 2.804166 1.106442 6.259283 5.385742 4.724626 5.946762 7.647978 7.336371 6.044953 5.744847 6.916129 4.363535 3.777480 2.547707 3.782006 8.919755 8.779798 7.884005 2.604088 3.159522 3.825093 1.790356 0.000000 2.700519 2.700628 3.187595 4.598472 3.724155 5.925580 5.575848 4.888861 2.190847 2.779873 2.781092 7.175699 3.507510 1.102834 5.147072 4.754464 3.133589 4.349289 6.374389 6.562094 5.436614 4.711323 5.541889 3.830468 3.028982 3.030495 3.831785 7.986758 7.661411 7.078239 3.813870 3.812808 4.370672 1.791134 1.791798 0.000000 1.5995014 0.3828592 0.3703385 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= 182 182 182 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7778 LenP2D= 26073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.61D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.732597608320 -619.840941893040 -0.108344284720 -620.082629647269 -0.241687754228 -620.083515473087 -0.000885825818 -620.087187607874 -0.003672134787 -620.087281220485 -0.000093612611 -620.087287473531 -0.000006253046 -620.087122268166 0.000165205366 -620.087122721782 -0.000000453616 -620.087122690673 0.000000031108 -620.087122819686 -0.000000129012 -620.087122821862 -0.000000002176 -620.087122822119 -0.000000000256 -620.087122822144 -0.000000000025 -620.087122822133 0.000000000011 -620.087122822 15 6.174449019358e+02 -3.494698375757e+03 1.232168906538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30502802e-01 6.77127843e-01 -1.82943833e-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 34 35 36 8 8 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 -0.003123824 -0.024698902 -0.012661170 -0.015901549 -0.003655155 0.024245509 -0.001918280 -0.010791371 -0.007807722 -0.000996191 0.003218479 -0.003772290 -0.002043195 -0.004643332 -0.001210758 -0.003663563 0.001577877 0.003167840 -0.002294867 0.003307312 -0.001284954 -0.002695878 -0.002357739 0.002109724 0.006020612 0.007538412 -0.002189267 0.004107460 -0.001472641 -0.000998903 0.003966911 0.000369466 0.003410633 -0.002612203 -0.000800603 -0.002751993 0.002203846 -0.000147601 0.000780738 -0.007758118 -0.006897385 0.001764867 -0.000762276 -0.001816853 0.001592710 0.001277499 0.000765910 0.000134145 0.001859087 0.004187396 -0.002168386 -0.000692607 0.003613390 -0.000399584 0.001636466 0.001150886 0.002735773 -0.001090628 0.001218855 -0.001597342 -0.000848166 -0.001538422 0.001417897 -0.000265244 0.001901868 -0.000910339 -0.001484565 -0.001192184 -0.000553729 0.004502306 0.007882878 -0.002210224 0.005717007 0.005433354 0.000374886 0.006168000 0.004259828 -0.002014206 0.004668565 0.007121912 -0.002391304 -0.003204465 0.005560534 -0.004240914 -0.004505135 -0.005755602 0.000582088 0.002761037 0.002374811 0.006484429 0.002008866 0.001539919 0.006370070 0.004285867 -0.003405109 -0.004025939 -0.003568875 0.006325289 -0.003888084 0.005918151 -0.002252468 -0.005305347 0.003165082 0.003514444 0.006884043 -0.000837133 -0.001437454 0.000327105 0.024698902 0.005307668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.095942369341 -620.095981772316 -0.000039402975 -620.095980143559 0.000001628757 -620.096153342361 -0.000173198802 -620.096153865611 -0.000000523250 -620.096153879968 -0.000000014357 -620.096153988720 -0.000000108752 -620.096153998364 -0.000000009644 -620.096153998487 -0.000000000123 -620.096153998510 -0.000000000023 -620.096153998511 -0.000000000001 -620.096153999 11 6.168579729192e+02 -3.477147251665e+03 1.223777138876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756530 -18.755304 -9.988881 -9.938700 -9.937421 -9.914999 -9.892418 -9.891242 -9.890671 -9.885394 -9.881417 -9.879589 -9.875488 -9.874939 -0.957205 -0.894586 -0.757157 -0.734888 -0.677806 -0.667250 -0.619060 -0.616113 -0.608992 -0.581307 -0.548634 -0.522077 -0.493170 -0.465652 -0.443411 -0.434450 -0.412569 -0.406239 -0.394668 -0.385671 -0.380216 -0.375733 -0.357931 -0.353429 -0.342895 -0.340030 -0.335307 -0.331092 -0.317737 -0.311864 -0.309724 -0.305461 -0.293418 -0.290435 -0.274486 -0.270248 -0.262038 -0.253490 -0.249756 -0.203768 -0.200547 0.059297 0.062229 0.069816 0.094192 0.098667 0.107340 0.113099 0.118051 0.121160 0.126173 0.135152 0.138010 0.146270 0.147646 0.153577 0.158952 0.164194 0.164394 0.166582 0.168759 0.176099 0.182179 0.190296 0.193927 0.199852 0.202533 0.205036 0.210802 0.214004 0.220484 0.225134 0.232215 0.237093 0.244114 0.246907 0.255467 0.268193 0.278397 0.282296 0.291530 0.295129 0.312530 0.316539 0.333429 0.338408 0.350072 0.353223 0.355736 0.361511 0.370948 0.377785 0.392204 0.398198 0.401117 0.412062 0.421833 0.425109 0.429927 0.468772 0.480766 0.489809 0.498102 0.509058 0.514732 0.519576 0.527341 0.562947 0.581214 0.607336 0.637603 0.651670 0.730297 0.761718 0.787140 0.820629 0.858171 0.866134 0.893839 0.929644 0.935177 0.953113 0.961901 0.966362 0.976375 0.992366 1.005599 1.025233 1.053962 1.058861 1.066942 1.077142 1.081215 1.093390 1.117651 1.132117 1.135852 1.139495 1.158772 1.166124 1.172024 1.182765 1.204518 1.210703 1.227956 1.249270 1.267388 1.276646 1.299989 1.331612 1.388704 1.436220 1.485719 1.507304 1.811093 1.845175 22.439842 22.488517 22.564698 22.594928 22.621544 22.639838 22.646457 22.659241 22.665134 22.687728 22.693994 22.710508 41.588804 41.612299 29.116750 29.116481 15.961820 15.958000 15.957925 15.959433 15.959521 15.956540 15.956197 15.957583 15.955525 15.957667 15.956483 15.956937 2.297477 2.681815 1.371279 1.418036 1.515800 1.395238 1.467350 1.354097 1.613020 1.540735 1.371495 1.547451 1.237057 1.287623 1.430745 1.209197 1.190217 1.074578 1.082375 1.096114 1.202680 1.184276 1.080453 1.172517 1.249431 1.263021 1.168153 1.190499 1.273415 1.238511 1.346473 1.249553 1.225091 1.253740 1.427515 1.600467 1.308304 1.531437 2.051561 2.162002 2.341324 1.928357 1.777269 1.178357 1.337548 1.144995 1.108836 1.203317 1.199375 1.135003 1.312881 1.130263 1.200245 1.165619 1.387971 1.258316 1.557034 1.281510 1.319824 1.148552 1.309224 1.397176 1.301513 1.344901 1.306803 1.290295 1.365770 1.465357 1.221550 1.295548 1.447887 1.389707 1.530362 1.538391 1.243677 1.514766 1.618303 1.481730 1.289430 1.441473 1.448020 1.454914 1.283058 1.595237 1.720898 1.645120 2.042703 1.806664 1.833118 1.666106 1.593875 1.961075 1.785146 1.906145 1.542151 2.067735 2.607731 1.724766 2.087445 2.404543 2.344229 2.098826 2.220383 2.206402 1.954791 2.359640 2.204940 2.073743 2.203068 2.072383 1.957403 1.752154 2.170636 1.718540 2.077193 2.778202 3.003854 2.744635 2.847503 3.020631 3.001994 3.021340 3.091465 2.984918 2.928833 3.029783 2.998860 2.959143 2.764418 2.789995 2.779765 2.763042 2.755798 2.704184 2.792788 2.803253 2.868537 2.671800 2.735018 2.693958 2.678026 2.733174 2.848939 2.748715 2.721245 2.722457 2.692856 2.722552 2.975792 2.956898 2.958071 3.002700 3.078213 2.969893 5.403611 5.450830 57.412686 57.417270 57.410798 57.399109 57.410727 57.401230 57.393362 57.398134 57.381922 57.380739 57.372990 57.390361 105.844106 105.839119 6.168579729192D+02 PT1149.900S 2017-12-16T15:37:40.000+01:00 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 O O 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 -0.258193 -0.242581 0.362817 -0.489675 -0.518726 0.022007 -0.418051 -0.425175 0.324518 -0.405892 -0.409005 -0.765249 -0.753360 -0.726366 0.231394 0.202339 0.225988 0.222450 0.194654 0.195130 0.207483 0.214546 0.198744 0.191941 0.221632 0.224737 0.192173 0.215327 0.217684 0.215330 0.220150 0.221196 0.214364 0.209932 0.208672 0.257068 0.00000 -9.91500 -9.89242 -9.89124 -9.89067 -9.88539 -9.88142 -9.87959 -9.87549 -9.87494 -0.95720 -0.89459 -0.75716 -0.73489 -0.67781 -0.66725 -0.61906 -0.61611 -0.60899 -0.58131 -0.54863 -0.52208 -0.49317 -0.46565 -0.44341 -0.43445 -0.41257 -0.40624 -0.39467 -0.38567 -0.38022 -0.37573 -0.35793 -0.35343 -0.34289 -0.34003 -0.33531 -0.33109 -0.31774 -0.31186 -0.30972 -0.30546 -0.29342 -0.29044 -0.27449 -0.27025 -0.26204 -0.25349 -0.24976 -0.20377 -0.20055 0.05930 0.06223 0.06982 0.09419 0.09867 0.10734 0.11310 0.11805 0.12116 0.12617 0.13515 0.13801 0.14627 0.14765 0.15358 0.15895 0.16419 0.16439 0.16658 0.16876 0.17610 0.18218 0.19030 0.19393 0.19985 0.20253 0.20504 0.21080 0.21400 0.22048 0.22513 0.23222 0.23709 0.24411 0.24691 0.25547 0.26819 0.27840 0.28230 0.29153 0.29513 0.31253 0.31654 0.33343 0.33841 0.35007 0.35322 0.35574 0.36151 0.37095 0.37778 0.39220 0.39820 0.40112 0.41206 0.42183 0.42511 0.42993 0.46877 0.48077 0.48981 0.49810 0.50906 0.51473 0.51958 0.52734 0.56295 0.58121 0.60734 0.63760 0.65167 0.73030 0.76172 0.78714 0.82063 0.85817 0.86613 0.89384 0.92964 0.93518 0.95311 0.96190 0.96636 0.97638 0.99237 1.00560 1.02523 1.05396 1.05886 1.06694 1.07714 1.08121 1.09339 1.11765 1.13212 1.13585 1.13949 1.15877 1.16612 1.17202 1.18277 1.20452 1.21070 1.22796 1.24927 1.26739 1.27665 1.29999 1.33161 1.38870 1.43622 1.48572 1.50730 1.81109 1.84518 22.43984 22.48852 22.56470 22.59493 22.62154 22.63984 22.64646 22.65924 22.66513 22.68773 22.69399 22.71051 41.58880 41.61230 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 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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 H 1S 2S 16 H 1S 2S 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 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 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 C 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 H 1S|2S|16 H 1S|2S|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 1.13240 0.85928 0.94225 0.93840 0.99228 1.15693 1.25843 0.19989 0.36925 0.41855 1.13240 0.85931 0.94270 0.92971 1.11476 1.21822 1.07650 0.32982 0.36670 0.29801 1.17466 0.81381 0.76223 0.44589 0.80109 0.89606 0.72354 -0.01952 0.03692 0.00259 1.17426 0.81417 0.72276 0.63479 0.88279 0.89326 0.89761 0.11938 0.14806 0.18982 1.17426 0.81410 0.72440 0.64608 0.87441 0.88127 0.92132 0.09740 0.15660 0.21919 1.17434 0.81419 0.72468 0.53647 0.85944 0.86018 0.88802 0.00524 0.02715 0.10272 1.17430 0.81418 0.72198 0.64327 0.85976 0.88482 0.91067 0.07502 0.15201 0.16894 1.17429 0.81423 0.72220 0.63239 0.87269 0.88914 0.89708 0.11322 0.12882 0.17040 1.17437 0.81406 0.72969 0.44770 0.85277 0.86372 0.85779 -0.01691 -0.01812 0.00587 1.17442 0.81404 0.74068 0.64356 0.78525 0.88456 0.91045 0.11121 0.18791 0.12963 1.17443 0.81404 0.74137 0.64025 0.77498 0.84962 0.95495 0.06936 0.12400 0.23384 1.17426 0.81430 0.72403 0.71142 0.88757 0.91055 0.90421 0.17730 0.22714 0.21447 1.17425 0.81428 0.72255 0.71621 0.89122 0.89457 0.91964 0.18365 0.18392 0.23033 1.17425 0.81428 0.72415 0.70113 0.92081 0.88624 0.89925 0.22529 0.16504 0.19305 0.51061 0.26410 0.51684 0.28409 0.51121 0.26260 0.51116 0.27498 0.51624 0.29368 0.51455 0.29530 0.51111 0.28093 0.51110 0.27108 0.51513 0.29130 0.51559 0.30054 0.51612 0.26189 0.51606 0.26103 0.51557 0.30059 0.51120 0.27754 0.51102 0.27541 0.51010 0.27921 0.50943 0.27263 0.50944 0.27205 0.51041 0.28102 0.51078 0.28648 0.51083 0.28716 0.50749 0.23472 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 O O 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 -0.267669 -0.268127 0.362718 -0.476887 -0.509032 0.007573 -0.404953 -0.414455 0.289079 -0.381726 -0.376845 -0.745248 -0.730626 -0.703487 0.225289 0.199069 0.226195 0.213854 0.190083 0.190147 0.207965 0.217827 0.193567 0.183875 0.221997 0.222912 0.183833 0.211259 0.213568 0.210698 0.217937 0.218503 0.208572 0.202740 0.202004 0.257792 0.00000 3.31562606e-01 7.22610430e-01 -1.92271276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8427 1.8367 -0.4887 2.0791 -81.3386 -88.1382 -88.8447 3.1489 1.2997 -1.1795 4.7686 -2.0310 -2.7375 3.1489 1.2997 -1.1795 19.4284 -5.7103 -1.9984 -2.7861 -6.1092 -6.5786 4.3111 2.5644 1.0207 2.1629 -3475.9240 -628.1667 -471.4393 2.9624 -0.7808 7.1280 0.6413 13.4279 16.0413 -683.5639 -644.1647 -184.9854 10.3300 3.9647 5.1535 0 -620.096154 3.968E-9 1.159E-4 3.5453275,-1.510033,-2.0352945,2.3411448,0.966269,-0.8768936 C01 [X(C12H22O2)] 0.3315626 0.7226104 -0.1922713 @ -0.000489244 0.000185915 0.000413114 -0.000024496 -0.000008531 0.000289636 0.000249534 -0.000332588 -0.000727677 -0.000035624 -0.000054121 0.000140150 -0.000033284 0.000110779 0.000005787 0.000080234 -0.000043000 -0.000065582 -0.000016408 0.000013411 -0.000004630 -0.000100615 0.000004718 0.000019740 -0.000052165 -0.000061575 -0.000041027 0.000292273 0.000124410 -0.000048370 0.000021638 0.000119788 -0.000020346 -0.000008940 0.000011929 0.000002199 0.000002232 0.000033707 0.000020292 0.000056100 0.000051721 -0.000007877 0.000019617 -0.000010405 -0.000054121 -0.000015274 0.000001248 -0.000024359 0.000001886 0.000012841 0.000007532 0.000000924 -0.000042715 0.000001285 -0.000009596 -0.000009491 -0.000002351 0.000031325 -0.000023962 -0.000006803 0.000011742 0.000026831 0.000001684 0.000015045 -0.000005211 0.000021295 0.000023419 0.000007147 0.000000348 0.000004704 -0.000054921 0.000023850 -0.000004588 -0.000006443 0.000007477 0.000022225 0.000012035 -0.000002027 0.000021353 -0.000035238 0.000032316 0.000002146 -0.000013672 -0.000021425 -0.000006847 0.000007629 -0.000023426 -0.000003938 0.000001280 -0.000018950 -0.000007282 0.000000003 -0.000001928 0.000000866 0.000002449 0.000013632 0.000014489 -0.000006002 0.000009974 -0.000020952 0.000000032 0.000035225 -0.000024169 -0.000005043 -0.000002667 -0.000018329 -0.000014954 0.000028031 176.12719999999996 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236078 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5403.inp" -scrdir="/scratch/" chk=000236078-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 000236078 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000589 0.000132 0.021027 0.005953 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.592843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.4159747060 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425274 0.000000 1.477830 1.478245 0.000000 2.502495 2.505168 1.548444 0.000000 2.399001 2.402704 1.533310 2.548382 0.000000 4.318947 3.625509 3.006015 2.567565 2.568322 0.000000 3.864361 3.050907 2.556317 1.547503 2.974503 1.550152 0.000000 3.798907 2.975175 2.549690 2.975980 1.545480 1.549976 2.535132 0.000000 2.509202 2.506134 2.961254 3.760098 4.245930 5.804745 4.911290 5.295262 0.000000 1.474415 2.863022 2.469118 3.090762 3.749515 5.359536 4.533320 5.005034 1.553038 0.000000 2.867558 1.473678 2.471956 3.095827 3.753165 4.804682 3.846508 4.396931 1.552283 2.489237 0.000000 5.815615 4.757692 4.435784 3.936934 3.936600 1.543266 2.556158 2.556085 7.076824 6.795082 5.891321 0.000000 3.846910 3.844712 4.332353 4.786418 5.721597 7.023500 5.915034 6.695238 1.545952 2.528056 2.527916 8.231887 0.000000 3.044144 3.042405 3.634487 4.831446 4.502658 6.496956 5.898265 5.638767 1.546788 2.544017 2.543540 7.749659 2.546686 0.000000 2.652034 3.429276 2.151292 1.107359 2.806910 2.842349 2.190353 3.375429 4.399778 3.371871 4.029748 4.265430 5.397649 5.423767 0.000000 2.822375 2.778718 2.205404 1.105677 3.513897 3.523551 2.189036 3.983616 3.407455 2.844832 2.803979 4.739661 4.121788 4.731093 1.777868 0.000000 2.626672 2.566129 2.148375 3.487907 1.104187 3.530138 3.964530 2.199859 4.218929 3.930649 3.890130 4.748795 5.759983 4.084516 3.801366 4.330691 0.000000 2.545932 3.353330 2.143198 2.821510 1.106438 2.863084 3.396551 2.193864 4.826242 3.993953 4.566141 4.283918 6.257652 5.114304 2.627057 3.827575 1.785105 0.000000 4.420418 4.320422 3.358549 2.797413 2.803851 1.112960 2.166147 2.167983 6.260780 5.549387 5.469334 2.170028 7.481762 6.968403 2.617186 3.801919 3.825761 2.646925 0.000000 4.671963 4.056378 3.512255 2.183647 3.983341 2.193395 1.107983 3.502440 5.665981 5.198758 4.640477 2.793531 6.490182 6.795126 2.519393 2.510560 5.017969 4.230140 2.504472 0.000000 4.225181 2.747134 2.832778 2.180113 3.371835 2.176018 1.108735 2.800382 4.736822 4.718709 3.421549 2.775738 5.667581 5.692274 3.099525 2.510979 4.174880 4.063287 3.080592 1.784363 0.000000 4.169049 2.668028 2.833254 3.384397 2.175157 2.178728 2.807873 1.107691 5.152195 5.192996 4.055029 2.776033 6.507602 5.420244 4.055110 4.216223 2.497033 3.097845 3.083399 3.820408 2.617228 0.000000 4.575033 3.959238 3.501315 3.979810 2.180901 2.190615 3.500497 1.107546 6.230909 5.892363 5.416014 2.794126 7.681771 6.405486 4.198816 5.029966 2.546996 2.512238 2.501339 4.352105 3.814076 1.782669 0.000000 2.136838 3.309983 2.794602 2.813188 4.206024 5.324471 4.275927 5.293348 2.197589 1.112251 2.795298 6.720815 2.686502 3.506889 3.015306 2.255799 4.630296 4.372508 5.459256 4.728768 4.529679 5.533705 6.248271 0.000000 2.052200 3.838101 3.369498 4.043761 4.437318 6.258895 5.534668 5.827634 2.205293 1.103744 3.468214 7.739846 2.872443 2.737074 4.119291 3.835555 4.479286 4.507450 6.333093 6.174510 5.792014 6.086548 6.617764 1.798368 0.000000 3.841890 2.051686 3.371453 4.049268 4.440283 5.413538 4.535810 4.894622 2.205978 3.469011 1.103808 6.313964 2.875294 2.737185 5.045113 3.782327 4.414654 5.370292 6.208060 5.340796 3.886955 4.319360 5.861778 3.836149 4.343883 0.000000 3.315439 2.136542 2.798364 2.820175 4.210572 4.730144 3.490256 4.686290 2.197071 2.795785 1.112532 5.745524 2.685806 3.506608 3.777313 2.201716 4.594819 4.932385 5.373930 4.066695 3.052187 4.411392 5.773723 2.642431 3.835448 1.798823 0.000000 6.408810 5.476457 5.072372 4.257690 4.763776 2.203885 2.811250 3.526819 7.645737 7.285871 6.459805 1.106481 8.681568 8.474864 4.476237 4.927552 5.673452 4.992367 2.528125 2.592809 3.125013 3.800589 3.809124 7.049905 8.240410 6.932456 6.136801 0.000000 6.378709 5.446199 5.068036 4.760919 4.256290 2.201382 3.525250 2.809621 7.823255 7.498498 6.702429 1.106287 9.071517 8.348198 4.965941 5.663600 4.949113 4.488917 2.525332 3.807949 3.798728 3.121970 2.592047 7.519202 8.379357 7.102629 6.674786 1.788621 0.000000 6.078929 4.588825 4.620524 4.256913 4.251707 2.193251 2.825765 2.822480 6.979877 6.943336 5.648851 1.107348 8.083246 7.609167 4.823659 4.932570 4.926286 4.835195 3.098528 3.168495 2.588831 2.586086 3.166966 6.913679 7.946655 5.888611 5.523337 1.788207 1.787078 0.000000 4.686315 4.197542 4.987571 5.502257 6.313495 7.552866 6.450789 7.157829 2.197855 3.502237 2.797322 8.643300 1.106269 2.801473 6.239228 4.850360 6.262423 6.978120 8.132831 7.053155 6.026331 6.806203 8.141219 3.721699 3.877354 2.702866 3.022090 9.125955 9.490073 8.357867 0.000000 4.196713 4.682778 4.985081 5.498523 6.310545 7.814373 6.761452 7.437258 2.197307 2.795481 3.501516 9.104890 1.106208 2.801649 5.951098 4.865688 6.279371 6.720291 8.169932 7.325345 6.623298 7.338359 8.373682 3.020834 2.697507 3.880175 3.720334 9.559981 9.906390 9.028589 1.784997 0.000000 4.116388 4.113579 4.459101 4.540817 5.955179 6.899434 5.628113 6.819076 2.209115 2.777163 2.776537 8.063350 1.107301 3.521507 5.123212 3.680403 6.189160 6.438917 7.325338 6.031549 5.412675 6.683351 7.862785 2.468779 3.253703 3.255745 2.467362 8.378619 8.980051 7.946443 1.789766 1.789631 0.000000 3.456809 4.034727 4.377262 5.537590 5.203343 7.333098 6.745616 6.479531 2.198091 2.809203 3.513257 8.660742 2.802862 1.106448 5.973977 5.401701 4.750231 5.644323 7.690741 7.601800 6.644388 6.370997 7.192368 3.782955 2.548295 3.777494 4.362988 9.367625 9.232709 8.596662 3.156761 2.602864 3.824374 0.000000 4.036490 3.455221 4.377304 5.538703 5.203765 7.049721 6.430400 6.152500 2.198140 3.513850 2.808070 8.169394 2.804166 1.106442 6.259283 5.385742 4.724626 5.946763 7.647978 7.336371 6.044954 5.744847 6.916129 4.363535 3.777480 2.547707 3.782006 8.919755 8.779798 7.884005 2.604089 3.159522 3.825094 1.790356 0.000000 2.700519 2.700628 3.187595 4.598472 3.724155 5.925580 5.575847 4.888861 2.190848 2.779873 2.781092 7.175700 3.507510 1.102834 5.147072 4.754464 3.133589 4.349289 6.374389 6.562093 5.436614 4.711323 5.541889 3.830468 3.028982 3.030495 3.831785 7.986758 7.661411 7.078239 3.813870 3.812807 4.370672 1.791134 1.791798 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,7,8,4,5,10,11,6,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;;s1s9;s2s9;s6;s9;s9;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5995015 0.3828591 0.3703385 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= 8256 NPrTT= 40830 LenC2= 7778 LenP2D= 26073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.61D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.756917559801 -619.858496622352 -0.101579062551 -620.089761559623 -0.231264937271 -620.090867778897 -0.001106219275 -620.095535927129 -0.004668148231 -620.095663839179 -0.000127912050 -620.095671837898 -0.000007998719 -620.095674111722 -0.000002273825 -620.096015769091 -0.000341657369 -620.096016187139 -0.000000418049 -620.096016177041 0.000000010098 -620.096016198310 -0.000000021269 -620.096016199455 -0.000000001145 -620.096016199562 -0.000000000107 -620.096016199555 0.000000000007 -620.096016200 15 6.168586154947e+02 -3.477147811093e+03 1.223777204693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024863. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.17D+02 2.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 1.16D+01 3.74D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 2.47D-02 1.23D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 5.62D-06 1.77D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 2.56D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.14D-14 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.533 -2.026 119.721 0.910 -0.433 114.013 212.511 -5.910 198.830 0.508 3.306 201.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2158S 2017-12-16T15:46:50.000+01:00 -18.75653 -18.75532 -9.98887 -9.93870 -9.93743 -9.91501 -9.89240 -9.89125 -9.89065 -9.88538 -9.88141 -9.87957 -9.87548 -9.87493 -0.95721 -0.89459 -0.75715 -0.73488 -0.67780 -0.66724 -0.61906 -0.61611 -0.60900 -0.58131 -0.54863 -0.52208 -0.49317 -0.46565 -0.44341 -0.43445 -0.41256 -0.40624 -0.39467 -0.38566 -0.38022 -0.37573 -0.35793 -0.35343 -0.34289 -0.34002 -0.33531 -0.33110 -0.31773 -0.31186 -0.30972 -0.30546 -0.29342 -0.29043 -0.27449 -0.27025 -0.26204 -0.25349 -0.24976 -0.20378 -0.20055 0.05930 0.06223 0.06981 0.09421 0.09867 0.10735 0.11310 0.11805 0.12117 0.12617 0.13516 0.13802 0.14628 0.14765 0.15359 0.15895 0.16420 0.16440 0.16658 0.16875 0.17610 0.18219 0.19030 0.19393 0.19986 0.20254 0.20504 0.21080 0.21401 0.22049 0.22514 0.23221 0.23709 0.24412 0.24692 0.25547 0.26820 0.27840 0.28230 0.29153 0.29514 0.31254 0.31654 0.33346 0.33843 0.35008 0.35323 0.35575 0.36153 0.37096 0.37779 0.39223 0.39819 0.40112 0.41209 0.42184 0.42514 0.42996 0.46878 0.48080 0.48979 0.49811 0.50904 0.51478 0.51958 0.52739 0.56293 0.58122 0.60740 0.63757 0.65170 0.73039 0.76175 0.78716 0.82065 0.85820 0.86616 0.89385 0.92964 0.93518 0.95313 0.96190 0.96634 0.97638 0.99239 1.00559 1.02524 1.05395 1.05886 1.06695 1.07715 1.08122 1.09340 1.11765 1.13211 1.13587 1.13950 1.15877 1.16613 1.17203 1.18277 1.20453 1.21071 1.22796 1.24926 1.26737 1.27664 1.30001 1.33159 1.38870 1.43622 1.48573 1.50731 1.81109 1.84515 22.43985 22.48852 22.56471 22.59492 22.62155 22.63983 22.64647 22.65925 22.66514 22.68773 22.69400 22.71052 41.58881 41.61229 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 O O 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 -0.267591 -0.268202 0.362942 -0.476889 -0.508899 0.007990 -0.404968 -0.414579 0.289189 -0.381902 -0.376704 -0.745282 -0.730810 -0.703346 0.225187 0.198938 0.226210 0.213825 0.189996 0.190129 0.207905 0.217762 0.193528 0.183887 0.222051 0.222889 0.183745 0.211270 0.213547 0.210674 0.217956 0.218517 0.208572 0.202708 0.201954 0.257801 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 O O C C C C C C C C C C C C -0.267591 -0.268202 0.362942 -0.052764 -0.068863 0.197985 -0.006934 -0.003289 0.289189 0.024035 0.029929 -0.109790 -0.085765 -0.040882 0.00000 3.31231265e-01 -7.37433982e-01 1.26226214e-01 1.59532862e+02 -2.02624390e+00 1.19720580e+02 9.09978287e-01 -4.33255708e-01 1.14013126e+02 -20.5828 -14.4959 -0.0005 -0.0005 -0.0001 19.4435 62.0339 69.3751 136.8056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.9969 69.2682 136.7924 175.1970 179.9734 186.1589 212.6392 220.1515 237.5743 250.2891 281.1700 295.1995 299.0138 344.9553 387.4756 403.1271 407.2652 431.3116 457.8838 470.5866 473.1591 503.0868 576.3551 635.4170 674.0595 765.4067 769.8862 773.1854 837.5670 894.8847 896.5118 909.4579 917.3459 931.6977 938.0364 938.9869 955.4512 966.9209 971.2075 1008.9068 1018.3025 1025.8865 1041.8096 1051.9844 1088.1524 1093.5610 1146.8192 1153.1920 1176.3437 1192.5659 1207.0214 1209.4367 1248.8260 1257.8018 1274.0348 1274.9237 1300.2621 1304.0350 1307.9405 1323.5085 1331.8979 1341.4960 1346.9057 1356.5928 1365.8584 1373.2798 1386.2266 1394.9841 1446.6567 1452.4840 1453.3368 1457.2081 1465.5911 1467.3372 1469.9628 1475.5849 1478.2926 1478.3481 1478.8585 1487.1518 2935.8320 2940.1670 2946.9269 2965.1518 2966.2985 2973.6857 2976.3858 2982.6235 2993.6242 3005.3093 3030.8891 3041.0167 3050.4920 3055.7692 3057.4321 3060.8620 3063.3911 3063.9795 3064.3284 3069.5394 3074.3745 3097.6757 3.3576 3.3518 2.2870 1.1557 2.3738 2.4018 1.1790 1.0892 2.2316 3.9483 2.2288 2.4694 2.4351 2.4619 2.1423 1.9211 1.9068 2.0035 3.4486 3.9063 3.9047 4.3394 2.8346 4.5458 4.1669 2.6441 2.6742 1.7175 2.2397 1.9500 1.8324 2.3716 2.1157 1.4449 1.4286 1.3896 3.2659 1.7085 3.1567 1.8553 1.4620 1.9847 2.3940 2.6876 1.3178 2.5269 1.6966 2.3403 1.9007 2.2736 1.4673 1.5696 1.4163 1.3494 2.1077 1.7865 1.3850 1.3275 1.6374 1.4870 1.2834 1.4622 1.6773 1.3386 1.5641 1.2238 1.2217 1.2097 1.0845 1.0872 1.0808 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