Gaussian 09 GINC-KIMIK2072 CBGUSER 000125095 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29850.inp" -scrdir="/scratch/" chk=000125095.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125095 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 15 15 17 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 9 23 17 22 16 33 13 14 18 37 8 9 13 14 15 10 16 17 12 13 18 14 19 16 25 26 27 20 21 28 21 29 30 24 31 32 34 35 36 38 39 40 1.3651 1.425 1.4208 1.4212 1.363 0.9726 1.2242 1.2248 1.3635 0.9686 1.3964 1.4001 1.4772 1.4771 1.4 1.3952 1.3935 1.496 1.3963 1.4771 1.3999 1.4772 1.4001 1.3952 1.0874 1.0974 1.097 1.3952 1.3951 1.0866 1.3935 1.087 1.0861 1.5139 1.0958 1.0957 1.0955 1.0938 1.0931 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 16 18 8 8 9 7 7 14 1 1 7 9 9 16 12 12 13 11 11 14 4 4 7 5 5 8 8 8 16 3 3 10 2 2 2 10 10 26 6 6 11 12 12 21 18 18 21 19 19 20 2 2 2 24 24 31 1 1 1 34 34 35 22 22 22 38 38 39 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 22 33 37 9 13 13 14 15 15 7 10 10 16 17 17 13 18 18 14 19 19 7 11 11 8 12 12 16 25 25 10 15 15 10 26 27 26 27 27 11 20 20 21 28 28 21 29 29 20 30 30 24 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 116.9232 111.556 109.1375 110.8292 119.9144 120.477 119.6086 120.4818 119.9209 119.5974 122.2119 117.8056 119.9825 120.0977 120.2245 119.6777 120.4798 119.9168 119.6033 120.4829 119.9163 119.6008 120.5959 120.3632 119.0409 120.4895 120.4728 119.0376 119.9783 120.5293 119.4924 120.7767 119.1171 120.1062 109.2252 109.7908 110.1538 110.6391 111.0847 105.9073 123.0458 116.9706 119.9836 119.9849 121.3346 118.6805 120.1037 120.4188 119.4776 120.0946 119.9402 119.9652 109.0108 109.7783 109.7571 109.6576 109.6485 108.977 112.3341 108.3012 109.6541 108.6151 109.6598 108.1741 110.9571 110.5906 110.6146 108.841 108.8413 106.8825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 9 22 22 22 17 17 17 33 33 37 37 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 14 14 1 1 7 7 9 9 17 17 9 9 9 16 16 16 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 8 8 25 25 6 6 11 11 12 12 28 28 18 18 29 29 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 2 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 9 9 23 23 23 17 17 17 22 22 22 16 16 18 18 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 7 10 34 35 36 10 26 27 24 31 32 10 15 11 20 14 15 14 15 1 10 1 10 4 11 4 11 5 12 5 12 16 25 16 25 16 17 16 17 3 15 3 15 2 26 27 2 26 27 14 19 14 19 4 7 4 7 6 20 6 20 5 8 5 8 21 28 21 28 3 10 3 10 21 29 21 29 20 30 20 30 19 30 19 30 38 39 40 38 39 40 38 39 40 90.0006 -89.9916 -24.739 -144.6966 97.4657 179.9993 58.5181 -57.7359 179.9971 -59.8703 59.8883 -179.9957 -0.0206 -0.4178 179.5981 179.9937 -0.0065 -0.0533 179.9465 -179.9695 0.0225 0.077 -179.9309 -179.9811 0.0209 -0.028 179.974 179.9972 0.0743 -0.0025 -179.9254 -0.0126 -179.9979 179.9872 0.0019 179.973 0.0216 -0.0194 -179.9708 179.9751 0.0002 -0.0732 179.9519 89.9561 -149.078 -31.7478 -89.9955 30.9704 148.3005 0.0325 -179.9533 179.9877 0.0019 179.9917 -0.0102 0.0364 -179.9656 -179.9955 -0.0118 -0.0399 179.9438 -179.9866 -0.0637 -0.0008 179.9221 0.0164 179.9933 -179.9695 0.0074 -179.9595 0.0158 0.0259 -179.9988 179.988 -0.0058 0.0034 -179.9904 -0.0248 179.9854 179.9976 0.0078 0.015 -179.9952 -179.9912 -0.0014 -179.9685 -59.084 59.1304 59.8244 -179.2911 -61.0766 -59.7928 61.0917 179.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13140 LenP2D= 41495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00335 0.00567 0.00796 0.01125 0.01181 0.01411 0.01565 0.01633 0.01680 0.01792 0.01813 0.01884 0.02046 0.02103 0.02118 0.02124 0.02136 0.02141 0.02158 0.02160 0.02165 0.02167 0.02181 0.02723 0.03706 0.04241 0.04457 0.05456 0.05751 0.05758 0.05775 0.06893 0.07432 0.10069 0.10245 0.10906 0.11172 0.11293 0.13597 0.13816 0.14568 0.15549 0.15889 0.15999 0.16000 0.16002 0.16009 0.16022 0.16049 0.16106 0.16312 0.20608 0.21932 0.22012 0.22166 0.22516 0.23561 0.23689 0.24526 0.24795 0.24951 0.24985 0.24997 0.25002 0.25056 0.25277 0.25740 0.26323 0.29762 0.30985 0.31959 0.32576 0.33239 0.33801 0.34022 0.34090 0.34159 0.34206 0.34238 0.34343 0.34366 0.34441 0.34498 0.34567 0.35093 0.35127 0.35179 0.35208 0.35306 0.36660 0.38951 0.39883 0.41722 0.41933 0.42261 0.42411 0.44004 0.44803 0.45461 0.45758 0.46035 0.46500 0.46672 0.47302 0.48746 0.51191 0.52452 0.52855 0.59943 0.64805 0.84052 0.85100 0.92626 RFO step: Lambda=-1.20987603D-07. 1 2 3 0.00138528 0.00000161 0.00000000 0.00000116 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.63267 2.80167 2.80318 2.78559 2.64027 1.87030 2.46029 2.40651 2.58982 1.97133 2.71206 2.71992 2.78846 2.83924 2.65545 2.68878 2.67804 2.84965 2.70050 2.78530 2.71922 2.80997 2.66306 2.66504 2.07282 2.09146 2.09522 2.68846 2.67894 2.06673 2.65492 2.06687 2.06921 2.88794 2.10262 2.10332 2.08253 2.07882 2.08779 2.08869 2.08637 2.08539 2.05732 1.94216 1.93929 1.85270 2.05210 2.07479 2.15532 2.13269 2.11522 2.03504 2.14875 2.01320 2.11797 2.07332 2.09518 2.11450 2.12941 2.07290 2.08071 2.08998 2.10715 2.08606 2.13010 2.06774 2.08534 2.10497 2.12512 2.05304 2.09489 2.05326 2.13501 2.04519 2.12517 2.11282 1.87956 1.91165 1.90586 1.92616 1.91916 1.92088 2.12577 2.06483 2.09259 2.09099 2.06871 2.12348 2.09568 2.06049 2.12701 2.10702 2.09143 2.08473 1.87554 1.91154 1.91484 1.93740 1.93995 1.88465 1.92870 1.82865 1.89419 1.91149 1.96102 1.93527 1.92779 1.93063 1.92756 1.89244 1.89491 1.88944 1.40698 -1.82045 -1.07526 -3.13261 1.08233 3.12681 1.03168 -1.07295 -3.13808 -1.03186 1.03389 3.11368 -0.03040 -0.01252 3.12857 -3.10625 0.01133 -0.01048 3.10710 3.04327 -0.00748 -0.05021 -3.10095 3.10985 -0.02983 -0.08045 3.06306 -3.11493 0.03841 0.04964 -3.08021 -0.00804 3.14156 3.11083 -0.02276 -3.05704 0.10476 0.00037 -3.12102 -3.14078 0.00329 -0.01963 3.12444 1.32964 -2.86763 -0.74530 -1.79126 0.29465 2.41699 -0.01397 3.12666 -3.13579 0.00484 -3.09689 0.04285 0.02485 -3.11860 3.13124 -0.00984 0.00885 -3.13222 3.12778 -0.02570 -0.01286 3.11684 0.00257 -3.13921 -3.13998 0.00143 -3.13851 0.00049 -0.00531 3.13369 -3.13360 0.00544 0.00749 -3.13665 -0.00509 3.13803 3.13669 -0.00337 0.00002 3.14009 -3.13892 0.00115 3.13137 -1.05649 1.03495 1.04155 3.13687 -1.05487 -1.05647 1.03886 3.13029 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00005 0.00003 0.00008 0.00003 0.00004 0.00003 0.00004 -0.00001 0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00006 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 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 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00003 -0.00005 -0.00006 -0.00002 0.00002 -0.00007 -0.00005 0.00000 0.00006 0.00003 -0.00001 0.00014 0.00007 -0.00004 0.00010 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00011 0.00001 0.00013 0.00002 0.00007 0.00008 0.00004 0.00007 0.00001 0.00003 0.00001 0.00003 0.00003 0.00005 0.00005 0.00004 0.00004 0.00002 0.00003 0.00003 0.00003 0.00007 -0.00002 0.00002 0.00006 0.00004 0.00004 -0.00009 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00003 0.00010 -0.00013 0.00007 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0.00006 0.00014 0.00015 0.00031 0.00032 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00030 -0.00034 -0.00026 -0.00034 -0.00038 -0.00030 -0.00024 -0.00028 -0.00020 0.00003 0.00016 0.00003 0.00002 0.00003 0.00003 0.00000 0.00003 0.00000 0.00015 0.00000 0.00001 0.00000 0.00004 0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00008 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00006 -0.00004 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00017 0.00015 0.00005 -0.00007 0.00001 0.00006 0.00007 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00009 -0.00002 -0.00008 0.00002 0.00003 -0.00006 0.00001 -0.00002 0.00002 -0.00010 0.00007 0.00003 -0.00005 0.00001 0.00001 -0.00001 -0.00006 0.00010 -0.00003 0.00002 0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00005 0.00001 -0.00009 -0.00018 0.00000 0.00015 0.00006 -0.00010 0.00008 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00007 0.00076 0.00110 0.00064 0.00066 0.00049 -0.00176 -0.00173 -0.00187 -0.00007 -0.00001 -0.00010 0.00031 0.00015 -0.00022 -0.00022 0.00030 0.00032 0.00064 0.00065 -0.00016 -0.00053 -0.00051 -0.00088 -0.00072 -0.00076 -0.00036 -0.00040 -0.00033 -0.00012 -0.00035 -0.00013 0.00009 -0.00005 0.00010 -0.00004 0.00001 -0.00012 0.00033 0.00020 -0.00007 0.00009 0.00006 0.00022 0.00058 0.00056 0.00064 0.00046 0.00043 0.00052 0.00015 0.00004 0.00022 0.00011 0.00033 0.00037 0.00026 0.00030 -0.00015 -0.00015 -0.00008 -0.00008 -0.00007 -0.00028 0.00005 -0.00017 0.00000 0.00001 -0.00012 -0.00010 -0.00013 -0.00030 0.00001 -0.00015 0.00008 0.00004 0.00009 0.00004 -0.00007 0.00000 -0.00008 -0.00002 0.00002 -0.00004 0.00007 0.00001 -0.00033 -0.00033 -0.00027 -0.00035 -0.00035 -0.00030 -0.00028 -0.00028 -0.00023 -0.00009 0.00013 -0.00001 -0.00004 0.00001 0.00005 -0.00007 -0.00001 0.00000 0.00021 0.00003 0.00000 0.00014 0.00010 -0.00004 0.00015 0.00001 0.00001 -0.00001 0.00004 0.00013 0.00014 0.00002 0.00011 0.00003 0.00009 0.00007 0.00007 0.00008 0.00001 0.00002 0.00001 0.00004 0.00005 0.00009 0.00010 0.00007 0.00002 0.00003 0.00006 0.00002 0.00003 0.00011 0.00003 0.00001 0.00000 0.00000 0.00007 -0.00006 0.00007 -0.00001 -0.00006 -0.00019 0.00017 0.00003 -0.00006 -0.00005 0.00012 0.00010 0.00007 -0.00017 0.00007 -0.00003 -0.00004 0.00015 0.00001 -0.00016 0.00010 0.00005 -0.00016 0.00003 0.00004 -0.00007 -0.00009 0.00008 0.00001 -0.00002 0.00009 0.00002 -0.00003 -0.00009 0.00003 -0.00009 0.00014 -0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00008 -0.00004 0.00008 -0.00002 -0.00006 0.00003 0.00002 0.00009 0.00004 -0.00004 -0.00014 -0.00015 0.00002 0.00006 -0.00006 0.00000 0.00013 -0.00012 0.00008 -0.00003 -0.00001 0.00000 0.00009 0.00099 0.00112 0.00044 0.00058 0.00039 -0.00255 -0.00256 -0.00266 0.00004 0.00011 0.00001 0.00033 0.00018 -0.00020 -0.00024 0.00003 0.00018 0.00026 0.00042 -0.00040 -0.00054 -0.00065 -0.00079 -0.00046 -0.00047 -0.00020 -0.00022 0.00008 0.00005 -0.00007 -0.00010 0.00015 -0.00015 0.00030 0.00000 0.00044 0.00006 0.00055 0.00017 -0.00035 -0.00020 0.00003 0.00018 0.00058 0.00066 0.00062 0.00020 0.00028 0.00024 -0.00005 -0.00011 0.00011 0.00006 0.00036 0.00037 0.00020 0.00021 -0.00013 -0.00010 0.00002 0.00006 -0.00018 -0.00016 -0.00013 -0.00011 0.00001 0.00001 -0.00004 -0.00004 0.00001 -0.00015 0.00032 0.00017 0.00010 0.00004 0.00007 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00006 0.00001 -0.00063 -0.00067 -0.00053 -0.00069 -0.00074 -0.00060 -0.00052 -0.00056 -0.00042 2.63259 2.80180 2.80317 2.78555 2.64027 1.87035 2.46023 2.40650 2.58982 1.97154 2.71210 2.71993 2.78860 2.83934 2.65541 2.68893 2.67805 2.84966 2.70049 2.78534 2.71935 2.81010 2.66308 2.66515 2.07285 2.09155 2.09529 2.68853 2.67902 2.06674 2.65493 2.06688 2.06925 2.88799 2.10271 2.10341 2.08260 2.07884 2.08782 2.08875 2.08639 2.08541 2.05743 1.94219 1.93930 1.85270 2.05210 2.07486 2.15526 2.13276 2.11521 2.03498 2.14856 2.01337 2.11800 2.07326 2.09513 2.11462 2.12950 2.07297 2.08054 2.09005 2.10712 2.08601 2.13025 2.06775 2.08518 2.10508 2.12517 2.05288 2.09492 2.05330 2.13494 2.04510 2.12525 2.11283 1.87954 1.91173 1.90588 1.92613 1.91908 1.92091 2.12568 2.06497 2.09253 2.09096 2.06874 2.12348 2.09564 2.06057 2.12697 2.10710 2.09141 2.08468 1.87557 1.91156 1.91493 1.93743 1.93991 1.88451 1.92855 1.82868 1.89425 1.91143 1.96102 1.93540 1.92767 1.93071 1.92754 1.89243 1.89491 1.88953 1.40797 -1.81933 -1.07481 -3.13203 1.08271 3.12425 1.02913 -1.07561 -3.13804 -1.03175 1.03390 3.11401 -0.03022 -0.01273 3.12833 -3.10622 0.01152 -0.01022 3.10752 3.04287 -0.00801 -0.05086 -3.10174 3.10939 -0.03029 -0.08066 3.06284 -3.11485 0.03846 0.04956 -3.08031 -0.00789 3.14141 3.11113 -0.02276 -3.05661 0.10482 0.00091 -3.12085 -3.14113 0.00309 -0.01960 3.12462 1.33022 -2.86697 -0.74467 -1.79107 0.29493 2.41723 -0.01402 3.12656 -3.13568 0.00490 -3.09653 0.04322 0.02505 -3.11838 3.13111 -0.00994 0.00888 -3.13217 3.12760 -0.02586 -0.01299 3.11673 0.00258 -3.13920 -3.14002 0.00138 -3.13850 0.00035 -0.00499 3.13386 -3.13350 0.00548 0.00756 -3.13664 -0.00514 3.13804 3.13665 -0.00336 0.00003 3.14004 -3.13886 0.00116 3.13075 -1.05716 1.03442 1.04086 3.13614 -1.05547 -1.05699 1.03830 3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.007562 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 15 15 17 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 9 23 17 22 16 33 13 14 18 37 8 9 13 14 15 10 16 17 12 13 18 14 19 16 25 26 27 20 21 28 21 29 30 24 31 32 34 35 36 38 39 40 1.3932 1.4826 1.4834 1.4741 1.3972 0.9897 1.3019 1.2735 1.3705 1.0432 1.4352 1.4393 1.4756 1.5025 1.4052 1.4228 1.4172 1.508 1.429 1.4739 1.4389 1.487 1.4092 1.4103 1.0969 1.1068 1.1087 1.4227 1.4176 1.0937 1.4049 1.0937 1.095 1.5282 1.1127 1.113 1.102 1.1001 1.1048 1.1053 1.1041 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 17 16 18 8 8 9 7 7 14 1 1 7 9 9 16 12 12 13 11 11 14 4 4 7 5 5 8 8 8 16 3 3 10 2 2 2 10 10 26 6 6 11 12 12 21 18 18 21 19 19 20 2 2 2 24 24 31 1 1 1 34 34 35 22 22 22 38 38 39 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 22 33 37 9 13 13 14 15 15 7 10 10 16 17 17 13 18 18 14 19 19 7 11 11 8 12 12 16 25 25 10 15 15 10 26 27 26 27 27 11 20 20 21 28 28 21 29 29 20 30 30 24 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 117.8757 111.2777 111.1129 106.1521 117.5764 118.8767 123.4908 122.1944 121.1931 116.5992 123.1143 115.3479 121.3507 118.7927 120.0449 121.152 122.006 118.7685 119.216 119.7472 120.7305 119.5223 122.0457 118.4727 119.4814 120.6059 121.7603 117.6302 120.0284 117.643 122.3269 117.1809 121.7631 121.0559 107.6908 109.5292 109.1978 110.361 109.96 110.0584 121.7976 118.306 119.8964 119.805 118.5285 121.6665 120.0738 118.0573 121.8687 120.7234 119.8301 119.4465 107.4608 109.523 109.7123 111.0046 111.1507 107.9825 110.5065 104.7741 108.5291 109.5204 112.3582 110.8827 110.4543 110.6171 110.4413 108.4287 108.5704 108.2571 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 9 9 9 22 22 22 17 17 17 33 33 37 37 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 14 14 1 1 7 7 9 9 17 17 9 9 9 16 16 16 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 8 8 25 25 6 6 11 11 12 12 28 28 18 18 29 29 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 2 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 9 9 23 23 23 17 17 17 22 22 22 16 16 18 18 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 10 34 35 36 10 26 27 24 31 32 10 15 11 20 14 15 14 15 1 10 1 10 4 11 4 11 5 12 5 12 16 25 16 25 16 17 16 17 3 15 3 15 2 26 27 2 26 27 14 19 14 19 4 7 4 7 6 20 6 20 5 8 5 8 21 28 21 28 3 10 3 10 21 29 21 29 20 30 20 30 19 30 19 30 38 39 40 38 39 40 38 39 80.614 -104.3042 -61.6078 -179.4854 62.0127 179.1529 59.1112 -61.4757 -179.7987 -59.1211 59.2375 178.401 -1.7419 -0.7174 179.2537 -177.9748 0.6494 -0.6004 178.0238 174.3663 -0.4284 -2.8768 -177.6715 178.181 -1.7089 -4.6097 175.5004 -178.4723 2.2009 2.8439 -176.4829 -0.4605 179.9981 178.2374 -1.304 -175.1556 6.0021 0.0209 -178.8214 -179.9535 0.1883 -1.1245 179.0174 76.1826 -164.3031 -42.7023 -102.6319 16.8824 138.4832 -0.8005 179.1446 -179.6677 0.2773 -177.4386 2.4553 1.4238 -178.6824 179.4068 -0.5638 0.5073 -179.4633 179.2088 -1.4726 -0.7369 178.5817 0.1471 -179.8634 -179.9077 0.0818 -179.8235 0.0281 -0.3042 179.5474 -179.5423 0.3118 0.4293 -179.7166 -0.2918 179.7959 179.7191 -0.1932 0.0014 179.9141 -179.847 0.0657 179.4144 -60.5324 59.2981 59.6764 179.7297 -60.4399 -60.5311 59.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-17.8042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157401 0.000000 4.779804 3.626901 0.000000 2.778983 5.646401 6.534037 0.000000 6.156453 7.178525 5.070825 5.521864 0.000000 5.273182 8.103887 8.602605 2.503634 6.114029 0.000000 2.490670 4.423215 4.250945 2.431266 3.719905 4.357719 0.000000 3.760510 4.994953 3.728035 3.707559 2.413998 5.178711 1.435162 0.000000 1.393152 3.133318 3.702772 2.963639 4.872364 5.313014 1.439321 2.458425 0.000000 2.379618 2.415341 2.401950 4.384056 5.075146 6.689149 2.495412 2.844557 1.422839 0.000000 4.482000 6.863526 6.549037 2.386863 3.689757 2.454990 2.547646 2.894410 3.889606 5.039366 0.000000 5.314075 7.261576 6.247211 3.699076 2.413768 3.736272 2.958895 2.557472 4.396062 5.245851 1.429043 0.000000 3.015924 5.536643 5.725367 1.301930 4.221498 2.883086 1.475589 2.506482 2.567665 3.865488 1.473915 2.539151 0.000000 5.055246 6.459114 4.926165 4.248788 1.273471 4.976384 2.571919 1.502459 3.861076 4.344848 2.522286 1.486970 2.948366 0.000000 4.218136 4.580425 2.452637 4.900946 2.785230 6.564364 2.474525 1.405203 2.830253 2.461557 4.297586 3.818109 3.806284 2.474388 0.000000 3.680165 3.385824 1.397169 5.165704 4.195481 7.205988 2.854275 2.438626 2.444417 1.417160 5.182730 4.993616 4.328434 3.784643 1.410277 0.000000 2.777905 1.483380 2.835984 5.353037 6.549409 7.796105 3.871518 4.352419 2.539084 1.507968 6.400383 6.722931 5.106541 5.852614 3.846698 2.548201 0.000000 5.396800 8.013136 7.967982 2.799331 4.880391 1.370471 3.857097 4.333242 5.077395 6.335052 1.438948 2.468204 2.512653 3.832814 5.736302 6.591230 7.615486 0.000000 6.700228 8.642601 7.425600 4.853395 2.855344 4.212006 4.368108 3.850072 5.804888 6.618551 2.467033 1.409231 3.826772 2.502431 4.974407 6.250695 8.107408 2.842132 0.000000 6.775798 9.290292 8.921003 4.221475 5.103002 2.398174 5.024490 5.200557 6.342683 7.515137 2.476955 2.835905 3.817266 4.322824 6.560362 7.588235 8.867042 1.422672 2.453275 0.000000 7.322924 9.559196 8.680414 5.054189 4.271999 3.684715 5.221147 5.002867 6.638101 7.628828 2.844110 2.445732 4.317705 3.804438 6.239164 7.438208 9.074015 2.449693 1.417636 1.404921 0.000000 4.238523 1.474072 4.621330 6.859149 8.615124 9.343778 5.837755 6.442533 4.483784 3.745707 8.263224 8.715562 6.891117 7.917907 5.956448 4.670974 2.441371 9.361030 10.103303 10.673257 10.996835 0.000000 1.482581 3.310095 5.703398 2.939348 6.920528 5.314948 3.302684 4.604312 2.463808 3.386630 4.923035 5.890046 3.500192 5.789667 5.147771 4.650662 3.577731 5.641296 7.225209 7.036607 7.714184 4.244330 0.000000 5.093241 2.420796 5.681990 7.452043 9.370395 9.853037 6.634127 7.265163 5.392432 4.831821 8.909781 9.400263 7.567166 8.670779 6.861698 5.696474 3.764502 9.932453 10.755594 11.233119 11.596034 1.528232 4.663186 0.000000 5.314543 5.462747 2.744766 5.832257 2.384036 7.262470 3.449504 2.146629 3.926622 3.467702 4.875230 4.092233 4.652793 2.613543 1.096889 2.201471 4.747295 6.290367 5.018939 6.923499 6.383630 6.787720 6.222631 7.663030 0.000000 3.836340 2.126722 2.375871 6.342695 6.833530 8.737170 4.644590 4.853800 3.441292 2.158759 7.181087 7.339431 5.977526 6.311862 4.054951 2.652519 1.106754 8.460345 8.682271 9.652144 9.742931 2.684688 4.683377 4.080050 4.774178 0.000000 2.491726 2.123998 3.758740 5.212578 7.137483 7.671324 4.133585 4.849033 2.733213 2.155170 6.542503 7.036841 5.175975 6.329750 4.550609 3.363301 1.108740 7.644295 8.432127 8.952117 9.289351 2.699568 3.401225 4.089239 5.507117 1.815474 0.000000 7.418011 9.091760 7.476314 5.813275 2.512925 5.305615 4.982797 4.175354 6.388718 7.016902 3.446448 2.157360 4.694493 2.685018 5.067866 6.435130 8.524352 3.935619 1.093666 3.451827 2.198558 10.559718 8.006581 11.228658 4.872328 8.987283 8.941016 0.000000 7.532831 10.160884 9.969024 4.848918 6.180006 2.598215 5.979878 6.259090 7.237263 8.469536 3.455629 3.929393 4.675501 5.416357 7.631396 8.621381 9.774041 2.164264 3.455118 1.093740 2.189215 11.509607 7.694850 12.027188 8.015052 10.599319 9.794259 4.373871 0.000000 8.417188 10.617879 9.599825 6.123733 4.934224 4.560498 6.290419 5.979248 7.714706 8.668323 3.939086 3.436716 5.412656 4.680706 7.149456 8.402222 10.128048 3.439174 2.180130 2.164561 1.094977 12.063071 8.798085 12.649065 7.183314 10.766905 10.360656 2.536529 2.520812 0.000000 5.002976 2.122998 4.356545 7.663680 8.838714 10.149714 6.383339 6.797375 5.056057 4.057012 8.888799 9.206277 7.566251 8.269354 6.098051 4.733115 2.684574 10.067745 10.577009 11.341352 11.562161 1.112660 5.216340 2.189178 6.811040 2.447724 3.062880 10.943350 12.225779 12.611422 0.000000 4.089350 2.125679 5.244109 6.789534 9.099437 9.281546 6.048428 6.817940 4.627132 4.070350 8.412439 8.996256 6.980681 8.308867 6.456353 5.177922 2.688587 9.425267 10.402723 10.785116 11.214698 1.113027 4.132971 2.191304 7.359836 3.039079 2.467811 10.934017 11.568889 12.298743 1.800418 0.000000 5.608015 4.546588 0.989718 7.100937 4.761605 9.001552 4.717196 3.907730 4.422976 3.245559 6.799482 6.290440 6.163524 4.869295 2.511447 1.981871 3.822345 8.237092 7.344677 9.064699 8.671183 5.534269 6.527075 6.513058 2.379748 3.335312 4.734635 7.250452 10.139250 9.520902 5.211901 6.205560 0.000000 2.134767 4.159495 6.193061 2.284640 6.586273 4.457904 3.126986 4.440691 2.779135 3.929287 4.241292 5.297486 2.947821 5.410122 5.224963 5.013044 4.431602 4.820647 6.554733 6.189598 6.927858 5.203936 1.102029 5.485600 6.254255 5.523404 4.369210 7.392984 6.802787 7.991727 6.166577 5.189835 6.918830 0.000000 2.059123 3.884896 6.539309 3.410959 7.894330 5.642541 4.206554 5.564768 3.331292 4.203218 5.638828 6.725466 4.230977 6.730126 6.118127 5.548760 4.136859 6.183970 8.033007 7.599683 8.406478 4.513685 1.100063 4.904866 7.207327 5.219509 3.692966 8.871348 8.155531 9.484275 5.528620 4.144486 7.411599 1.798546 0.000000 2.111799 2.537234 5.361508 3.870871 7.131779 6.222560 3.738827 4.842420 2.752928 3.268975 5.601676 6.404101 4.217353 6.108590 5.145869 4.484161 3.222175 6.434864 7.751017 7.788156 8.354376 3.429829 1.104808 3.660433 6.178940 4.275732 3.275647 8.442711 8.497235 9.429030 4.439413 3.513758 6.199307 1.833400 1.815815 0.000000 4.297638 7.179468 7.941465 1.552429 6.080993 1.043182 3.713835 4.752494 4.480113 5.889024 2.428995 3.848626 2.277483 4.855744 6.080985 6.551582 6.900896 1.939548 4.633943 3.245976 4.389064 8.375567 4.309024 8.895182 6.892053 7.878078 6.729096 5.705079 3.606807 5.359399 9.204739 8.275580 8.427659 3.497921 4.606702 5.254809 0.000000 6.008692 3.393587 6.528264 8.427476 10.437157 10.835614 7.683015 8.326507 6.398729 5.801815 9.968712 10.483170 8.602671 9.748275 7.880595 6.661853 4.601678 10.969072 11.845626 12.287543 12.677715 2.176631 5.573170 1.105287 8.662620 4.784198 4.803059 12.321366 13.063779 13.735642 2.533104 2.540983 7.352739 6.433387 5.664052 4.619448 9.858354 0.000000 4.747301 2.679876 6.186993 6.895356 9.358059 9.224731 6.404344 7.193735 5.222779 4.955562 8.506140 9.124948 7.154796 8.553963 7.001658 5.958207 4.068427 9.414891 10.468584 10.733250 11.199831 2.177768 4.030081 1.104057 7.877069 4.633692 4.271430 11.024220 11.462765 12.255533 3.107488 2.536362 7.035550 4.781063 4.189664 3.025066 8.262066 1.792243 0.000000 5.537677 2.666870 5.448259 7.739327 9.090668 10.078922 6.704964 7.159113 5.590552 4.931755 8.959626 9.315141 7.709344 8.500144 6.660101 5.564916 4.056030 10.039487 10.624859 11.273554 11.529944 2.175150 5.118052 1.103539 7.355611 4.263623 4.630884 11.017408 12.106594 12.551564 2.536912 3.107058 6.170775 5.808645 5.546552 4.046645 9.173891 1.793419 1.788890 0.000000 0.4580113 0.1399814 0.1117495 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13084 LenP2D= 41170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.00834400787 -1145.13636963151 -0.128025623639 -1145.26125450156 -0.124884870050 -1144.49291129356 0.768343208001 -1145.32899804069 -0.836086747134 -1145.39415637718 -0.065158336491 -1145.39761442044 -0.003458043262 -1145.39791588980 -0.000301469360 -1145.39793087931 -0.000014989506 -1145.39793960856 -0.000008729251 -1145.39794221794 -0.000002609378 -1145.39794297797 -0.000000760035 -1145.39794528970 -0.000002311728 -1145.39794870432 -0.000003414616 -1145.39795596728 -0.000007262964 -1145.39780755718 0.000148410096 -1145.39781865492 -0.000011097738 -1145.39781860777 0.000000047154 -1145.39781866834 -0.000000060571 -1145.39781866907 -0.000000000727 -1145.39781866949 -0.000000000427 -1145.39781866950 -0.000000000003 -1145.39781866942 0.000000000080 -1145.39781867 23 1.141994458171e+03 -6.777620736640e+03 2.440548622283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96508992e-01 -4.57557788e-01 2.08002889e-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 37 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003072511 0.002189763 -0.025154179 -0.011737996 -0.000295961 0.029976962 0.026075602 0.001504443 -0.004530526 0.006289971 0.088516068 -0.009725486 -0.011023211 -0.068756057 0.010544754 -0.035989899 0.008361479 0.004168646 -0.017507704 0.017868335 0.001763987 0.004610657 -0.010091730 0.000008688 0.007096235 -0.008202741 0.002387949 0.023670138 0.003089383 -0.007456093 0.022003785 0.001419393 -0.004157325 -0.004608012 -0.010336055 0.001907396 -0.011996703 -0.070169330 0.009717460 0.004352453 0.041355137 -0.006197921 -0.009943671 -0.003482792 0.001892088 -0.018089734 -0.000347007 0.001910462 -0.005426709 -0.005178705 -0.021014781 -0.005282307 0.014886676 -0.001210249 -0.001654215 -0.013735049 0.002103409 -0.019342548 0.000503603 0.002670974 -0.005508804 0.001892972 0.000535326 0.017218850 0.005501666 0.005484529 0.004130913 0.019557690 0.014363068 -0.002531796 -0.000600314 0.005623351 -0.006619860 -0.005665448 0.001720595 0.003091246 -0.009763088 -0.002836692 -0.004257077 0.008777769 -0.004690008 0.004822249 -0.005804636 0.000112831 -0.000536902 0.006281187 -0.000754783 -0.005526931 -0.001220250 0.000917065 0.006766315 -0.006688296 -0.007724014 0.001883796 0.008705404 -0.009485389 -0.000812902 -0.016245762 0.002436340 -0.002202844 -0.002566733 0.005420341 -0.004680429 0.004270355 -0.002355900 0.008587252 -0.002379439 0.003546679 0.036465375 0.004504597 -0.006240578 0.006617961 0.002246909 -0.000738395 -0.002582839 0.005545125 0.002251515 0.001107786 -0.005448561 0.002807904 0.088516068 0.016149840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.43260914671 -1145.43261762052 -0.000008473801 -1145.43261688049 0.000000740022 -1145.43261773653 -0.000000856034 -1145.43261776240 -0.000000025870 -1145.43261776662 -0.000000004220 -1145.43261776806 -0.000000001442 -1145.43261776814 -0.000000000075 -1145.43261776813 0.000000000006 -1145.43261777 9 1.140105923881e+03 -6.710811086265e+03 2.408434611211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821000 -18.784162 -18.783231 -18.774633 -18.766681 -18.763084 -10.009324 -10.003936 -10.000343 -9.991227 -9.990394 -9.947961 -9.947869 -9.944384 -9.943589 -9.939520 -9.938305 -9.937028 -9.934702 -9.932618 -9.931604 -9.926279 -9.923524 -9.889207 -1.001434 -0.985982 -0.965767 -0.960241 -0.949551 -0.927414 -0.813555 -0.798784 -0.747663 -0.720244 -0.705723 -0.695024 -0.685389 -0.643164 -0.640023 -0.613923 -0.603393 -0.581194 -0.562122 -0.547197 -0.540086 -0.515692 -0.497219 -0.483244 -0.471507 -0.468757 -0.444399 -0.440615 -0.436820 -0.432094 -0.421214 -0.415114 -0.407837 -0.403482 -0.398177 -0.388487 -0.386248 -0.381707 -0.379840 -0.367940 -0.364342 -0.356762 -0.352098 -0.349345 -0.344076 -0.341515 -0.337659 -0.322357 -0.315725 -0.310843 -0.310398 -0.304097 -0.288961 -0.270070 -0.254811 -0.241874 -0.234204 -0.229467 -0.225537 -0.214743 -0.211474 -0.204895 -0.144015 -0.094891 -0.062371 -0.048191 -0.002589 0.000635 0.011503 0.043666 0.062555 0.079353 0.085568 0.089421 0.092676 0.104707 0.110294 0.117099 0.124647 0.128605 0.134198 0.139285 0.144232 0.151109 0.156793 0.159744 0.166592 0.172394 0.176882 0.178079 0.184412 0.186971 0.190476 0.192867 0.195908 0.199385 0.207486 0.212824 0.219705 0.223138 0.228206 0.238126 0.243368 0.247125 0.249149 0.261217 0.263055 0.272898 0.279454 0.281905 0.286978 0.290896 0.296053 0.301353 0.304969 0.310019 0.314213 0.319754 0.329677 0.330105 0.340636 0.345238 0.348940 0.349726 0.355077 0.359296 0.367093 0.370493 0.372469 0.378759 0.383448 0.383913 0.388258 0.395380 0.401038 0.410884 0.420591 0.430337 0.438235 0.441491 0.453311 0.465218 0.469941 0.475826 0.483418 0.491030 0.497920 0.506033 0.511939 0.523934 0.537564 0.553271 0.560692 0.578224 0.581275 0.582665 0.590709 0.606982 0.619798 0.648467 0.656570 0.665078 0.683147 0.702482 0.708189 0.730161 0.733486 0.755952 0.777902 0.786879 0.803383 0.807473 0.815812 0.822133 0.842134 0.853690 0.858553 0.880930 0.888019 0.895492 0.917285 0.925047 0.932493 0.942342 0.949818 0.956521 0.968409 0.978694 0.998376 1.010892 1.014299 1.021184 1.035875 1.040736 1.066704 1.068135 1.079345 1.083974 1.101374 1.109855 1.127267 1.137575 1.138715 1.153426 1.158269 1.166892 1.182456 1.194975 1.222235 1.226622 1.246227 1.253585 1.261035 1.274555 1.289755 1.346865 1.382736 1.443453 1.637153 1.699577 1.719958 1.732944 1.770313 1.804127 22.233768 22.427175 22.495580 22.502109 22.536270 22.548393 22.563865 22.580512 22.597377 22.616912 22.631074 22.645862 22.692467 22.705842 22.713280 22.730819 22.776031 22.794007 41.491222 41.520150 41.532422 41.541552 41.559304 41.572463 29.116527 29.115675 29.116888 29.116877 29.117052 29.118248 15.954613 15.953947 15.955028 15.955365 15.955278 15.957794 15.952125 15.960133 15.951909 15.951757 15.951410 15.952381 15.958277 15.955514 15.951924 15.954080 15.953713 15.956639 2.578920 2.429182 2.500992 2.596519 2.703976 2.478094 1.636740 1.584913 1.651323 1.651419 1.783972 1.793967 1.554458 1.628756 1.769517 1.651348 1.703520 1.608939 1.664767 1.501323 1.693311 1.724806 1.547613 1.546665 1.484445 1.800928 1.621141 1.442235 1.540629 1.528855 1.111598 1.182056 1.566005 1.527545 1.297431 1.612036 1.721647 1.580785 1.474108 1.494474 1.564000 1.501869 1.510990 1.726031 1.734296 1.319340 1.637960 1.721032 1.629649 1.328370 2.089655 1.525403 1.817724 2.111479 1.506414 1.779175 2.233145 1.822898 2.258449 2.079881 2.133069 2.168020 1.893271 1.787979 1.593410 1.716515 1.832021 2.001833 1.539416 1.939479 1.900334 1.676467 1.666866 1.405282 1.866298 1.526082 1.526305 1.509997 1.596690 1.763566 1.561556 1.757603 1.700153 1.619070 1.337887 1.495450 1.811908 1.383445 1.528944 1.393895 1.315611 1.302034 1.897364 1.571312 1.724881 1.347992 1.330617 1.550469 1.477648 1.610389 1.451919 1.678994 1.333598 1.600182 1.590822 1.470567 1.774793 2.080718 1.456126 1.816670 1.727860 1.627524 1.727897 1.755535 1.907637 1.555054 1.757954 1.772169 2.179790 2.051218 2.107648 1.667502 1.713820 1.850464 2.008266 1.531785 1.902514 1.966084 2.353540 1.973387 1.535298 1.849247 1.968522 2.199205 1.729690 2.024224 1.807273 2.139155 1.928550 1.960869 2.153793 2.270300 1.858429 2.448317 2.263069 2.341205 1.894677 1.709610 2.399212 2.065110 2.282859 2.217642 2.208639 2.852110 1.924408 2.000448 2.751324 2.292402 3.253212 2.443073 2.735531 2.732678 2.396329 2.803569 2.526049 2.523272 2.464768 2.662997 2.292606 2.607306 2.576390 2.419232 2.500405 2.568507 2.865207 2.844930 2.735918 2.750229 2.605940 2.592441 2.793087 2.745745 2.658738 2.698176 2.839377 2.776051 2.966184 2.697251 2.675200 2.789062 2.793533 2.698674 2.775430 2.725055 2.739651 2.721546 2.635442 2.840657 2.802324 2.932421 2.829777 2.883180 2.852510 2.720208 2.780214 2.882370 2.888010 3.006252 2.979989 2.904925 3.015402 3.079348 2.867745 2.999476 3.174284 2.902454 3.020199 2.897200 5.183932 5.111195 5.275185 5.204397 5.145722 5.301802 57.413936 57.408305 57.412379 57.403204 57.391297 57.407928 57.410590 57.405961 57.407662 57.396106 57.398349 57.395965 57.397015 57.397742 57.400053 57.393919 57.382955 57.384092 105.846098 105.845298 105.846057 105.846355 105.839683 105.841387 1.140105923881D+03 PT10116.400S 2017-06-30T20:11:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247076 -0.249866 -0.393232 -0.243195 -0.168672 -0.393827 0.049447 0.371080 0.148869 0.192435 0.054793 0.292585 -0.025584 -0.256411 -0.721444 0.238907 -0.438568 0.139555 -0.417449 -0.365019 -0.192480 -0.201216 -0.527036 -0.690186 0.278368 0.225251 0.232587 0.290466 0.267248 0.245582 0.194011 0.183730 0.370338 0.217318 0.242973 0.241986 0.391078 0.207338 0.223336 0.231978 0.00000 -18.76308 -10.00932 -10.00394 -10.00034 -9.99123 -9.99039 -9.94796 -9.94787 -9.94438 -9.94359 -9.93952 -9.93830 -9.93703 -9.93470 -9.93262 -9.93160 -9.92628 -9.92352 -9.88921 -1.00143 -0.98598 -0.96577 -0.96024 -0.94955 -0.92741 -0.81356 -0.79878 -0.74766 -0.72024 -0.70572 -0.69502 -0.68539 -0.64316 -0.64002 -0.61392 -0.60339 -0.58119 -0.56212 -0.54720 -0.54009 -0.51569 -0.49722 -0.48324 -0.47151 -0.46876 -0.44440 -0.44062 -0.43682 -0.43209 -0.42121 -0.41511 -0.40784 -0.40348 -0.39818 -0.38849 -0.38625 -0.38171 -0.37984 -0.36794 -0.36434 -0.35676 -0.35210 -0.34934 -0.34408 -0.34151 -0.33766 -0.32236 -0.31573 -0.31084 -0.31040 -0.30410 -0.28896 -0.27007 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0.88093 0.88802 0.89549 0.91729 0.92505 0.93249 0.94234 0.94982 0.95652 0.96841 0.97869 0.99838 1.01089 1.01430 1.02118 1.03588 1.04074 1.06670 1.06813 1.07935 1.08397 1.10137 1.10986 1.12727 1.13757 1.13872 1.15343 1.15827 1.16689 1.18246 1.19497 1.22223 1.22662 1.24623 1.25359 1.26104 1.27455 1.28975 1.34687 1.38274 1.44345 1.63715 1.69958 1.71996 1.73294 1.77031 1.80413 22.23377 22.42718 22.49558 22.50211 22.53627 22.54839 22.56386 22.58051 22.59738 22.61691 22.63107 22.64586 22.69247 22.70584 22.71328 22.73082 22.77603 22.79401 41.49122 41.52015 41.53242 41.54155 41.55930 41.57246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85948 0.93756 0.90405 1.34758 0.99453 1.10045 0.44398 0.18685 0.36470 1.13245 0.85931 0.94756 0.92714 1.01964 1.29495 1.07784 0.25313 0.43248 0.34151 1.13230 0.85944 0.94902 0.89574 1.16196 0.99869 1.29688 0.39948 0.21127 0.51280 1.13247 0.85924 0.95967 0.90801 1.31708 1.03400 1.03083 0.46637 0.21655 0.40707 1.13254 0.85914 0.97606 0.86887 1.33161 1.05963 0.97028 0.42029 0.22271 0.35306 1.13231 0.85941 0.94896 0.89767 1.17934 1.04186 1.23226 0.32842 0.27727 0.49182 1.17426 0.81372 0.74167 0.50083 0.89944 0.90472 0.82671 -0.04432 -0.22225 0.23578 1.17435 0.81369 0.75028 0.50420 0.90938 0.91890 0.77508 -0.07543 -0.32521 0.20834 1.17447 0.81369 0.77014 0.37047 0.93060 0.80320 0.78056 0.07101 0.00674 0.16851 1.17431 0.81382 0.75092 0.44337 0.91040 0.89927 0.80060 -0.10165 -0.12663 0.23349 1.17422 0.81378 0.73918 0.49664 0.89626 0.91464 0.83308 -0.02477 -0.13263 0.26047 1.17433 0.81370 0.75142 0.49012 0.92411 0.90666 0.78323 -0.06812 -0.33208 0.21236 1.17454 0.81361 0.78052 0.37965 0.93779 0.84800 0.70681 0.10708 0.04806 0.17799 1.17455 0.81359 0.78298 0.40607 0.93062 0.86629 0.69207 0.35357 0.08227 0.19329 1.17427 0.81395 0.74154 0.60265 0.90106 0.95721 0.79174 0.19507 0.25577 0.23867 1.17446 0.81377 0.77319 0.36185 0.85808 0.87682 0.79358 0.04258 -0.08289 0.19799 1.17435 0.81411 0.73581 0.70213 0.87050 0.95252 0.78515 0.09771 0.18502 0.08535 1.17446 0.81382 0.77449 0.34415 0.95633 0.79886 0.76917 -0.00042 0.05784 0.18051 1.17436 0.81398 0.75219 0.57516 0.90706 0.96306 0.74684 0.07575 0.19912 0.21439 1.17437 0.81405 0.75419 0.55564 0.91693 0.93735 0.76408 0.12805 0.07237 0.23570 1.17443 0.81410 0.75793 0.53317 0.94618 0.91649 0.73664 0.12936 -0.05270 0.23557 1.17444 0.81425 0.74724 0.59169 0.72316 0.92960 0.92240 0.04476 0.15340 0.09571 1.17439 0.81426 0.75023 0.69777 0.98166 0.84455 0.79490 0.18368 0.14125 0.13050 1.17423 0.81435 0.72678 0.68112 0.91663 0.92418 0.87475 0.20422 0.22282 0.14098 0.50501 0.20539 0.51250 0.25655 0.50965 0.26733 0.51003 0.19821 0.50986 0.22669 0.51468 0.24426 0.51521 0.29292 0.51507 0.29647 0.48013 0.14699 0.50969 0.24192 0.51429 0.25681 0.50868 0.24251 0.43571 0.17599 0.50816 0.28604 0.50912 0.26923 0.50859 0.26017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271454 -0.286013 -0.417567 -0.331278 -0.194197 -0.389322 0.169427 0.346435 0.110617 0.202107 0.029120 0.344267 0.025963 -0.295296 -0.671932 0.190577 -0.402658 0.130798 -0.421911 -0.352727 -0.191165 -0.196658 -0.513190 -0.680068 0.289599 0.230948 0.223022 0.291755 0.263452 0.241064 0.191872 0.188457 0.372882 0.248390 0.228896 0.248808 0.388296 0.205801 0.221647 0.231237 0.00000 9.84754441e-01 -6.29525995e-01 1.18051890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5030 -1.6001 0.3001 2.9859 -113.7642 -138.0426 -141.7491 2.3280 -2.9690 4.8192 17.4211 -6.8573 -10.5638 2.3280 -2.9690 4.8192 -50.3128 -46.8936 -15.2424 63.9006 -1.8931 1.7907 -9.3343 -2.4940 -3.3870 4.5430 -7890.7532 -2397.9915 -421.7651 165.9649 -89.9721 -186.8375 -32.0787 27.1769 -78.9144 -1989.4016 -1663.1964 -507.6320 -21.7330 16.7193 -25.3387 0 -1145.4326178 8.665E-9 2.637E-5 12.9521362,-5.0982222,-7.8539139,1.7308356,-2.2073923,3.5829824 C01 [X(C18H16O6)] 0.9847544 -0.629526 0.1180519 @ -0.000020954 -0.000054722 0.000023706 -0.000015776 0.000026403 -0.000025634 0.000037685 0.000031740 -0.000016149 -0.000046370 0.000010732 0.000007759 -0.000010444 -0.000048904 0.000000900 -0.000044712 0.000016382 0.000001087 -0.000034304 0.000009404 0.000005270 0.000032745 0.000010898 -0.000013984 -0.000009821 0.000046801 -0.000056446 0.000083375 -0.000056349 0.000005636 0.000054546 -0.000076195 -0.000018520 -0.000006557 0.000047080 -0.000001656 0.000021329 0.000054081 0.000021544 -0.000001674 -0.000024830 0.000003913 -0.000039133 0.000010001 -0.000005922 -0.000037319 0.000002024 0.000012986 0.000030052 0.000010377 0.000029798 -0.000028843 0.000027942 0.000004339 -0.000011183 -0.000021377 0.000006640 -0.000036476 -0.000015924 0.000008143 0.000013955 0.000019183 -0.000005061 -0.000033112 -0.000037169 0.000052180 0.000034604 0.000037112 -0.000021798 -0.000025200 0.000009852 0.000030700 -0.000004084 -0.000008136 0.000004013 0.000011499 -0.000014528 -0.000016254 -0.000025952 0.000022200 -0.000003189 0.000009763 -0.000005763 -0.000004275 -0.000001184 0.000005898 0.000002941 -0.000013264 0.000000096 0.000003276 0.000022523 -0.000011893 -0.000026944 0.000010898 0.000016777 -0.000028051 -0.000010284 -0.000031479 -0.000003850 -0.000015838 -0.000005886 0.000012348 -0.000003702 0.000000488 0.000002794 0.000004902 -0.000005781 0.000021513 0.000080129 0.000012772 -0.000000445 0.000022565 -0.000002107 -0.000004655 0.000005647 0.000006120 -0.000004764 -0.000000029 -0.000013321 -0.000003891 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000125095 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11636.inp" -scrdir="/scratch/" chk=000125095-Freq.chk nprocshared=8 mem=21GB #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 000125095 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000037 0.093116 0.022405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.549719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.8379448487 272 640 272 86 86 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157400 0.000000 4.779803 3.626902 0.000000 2.778983 5.646401 6.534038 0.000000 6.156452 7.178524 5.070824 5.521864 0.000000 5.273181 8.103886 8.602605 2.503634 6.114029 0.000000 2.490669 4.423214 4.250945 2.431267 3.719905 4.357719 0.000000 3.760509 4.994953 3.728035 3.707559 2.413998 5.178711 1.435162 0.000000 1.393151 3.133318 3.702772 2.963639 4.872364 5.313014 1.439321 2.458425 0.000000 2.379617 2.415341 2.401951 4.384056 5.075146 6.689149 2.495412 2.844557 1.422840 0.000000 4.482000 6.863526 6.549036 2.386864 3.689757 2.454990 2.547646 2.894410 3.889606 5.039366 0.000000 5.314075 7.261576 6.247211 3.699076 2.413768 3.736272 2.958896 2.557473 4.396062 5.245851 1.429043 0.000000 3.015924 5.536643 5.725367 1.301930 4.221498 2.883086 1.475590 2.506482 2.567665 3.865488 1.473915 2.539151 0.000000 5.055246 6.459114 4.926165 4.248789 1.273470 4.976384 2.571919 1.502459 3.861076 4.344848 2.522286 1.486971 2.948366 0.000000 4.218135 4.580425 2.452637 4.900946 2.785230 6.564364 2.474524 1.405203 2.830254 2.461557 4.297586 3.818109 3.806284 2.474387 0.000000 3.680165 3.385824 1.397169 5.165704 4.195481 7.205987 2.854275 2.438626 2.444417 1.417161 5.182730 4.993616 4.328434 3.784643 1.410276 0.000000 2.777905 1.483380 2.835984 5.353037 6.549409 7.796104 3.871518 4.352418 2.539084 1.507967 6.400382 6.722931 5.106541 5.852614 3.846697 2.548201 0.000000 5.396799 8.013135 7.967982 2.799331 4.880390 1.370471 3.857097 4.333242 5.077394 6.335052 1.438948 2.468204 2.512652 3.832814 5.736302 6.591229 7.615486 0.000000 6.700228 8.642600 7.425599 4.853395 2.855343 4.212007 4.368108 3.850072 5.804887 6.618550 2.467034 1.409230 3.826772 2.502431 4.974407 6.250695 8.107407 2.842132 0.000000 6.775798 9.290291 8.921003 4.221475 5.103002 2.398174 5.024491 5.200557 6.342683 7.515137 2.476955 2.835905 3.817266 4.322825 6.560362 7.588235 8.867042 1.422673 2.453275 0.000000 7.322924 9.559196 8.680414 5.054189 4.271999 3.684715 5.221148 5.002868 6.638101 7.628828 2.844110 2.445732 4.317705 3.804439 6.239164 7.438208 9.074015 2.449694 1.417636 1.404921 0.000000 4.238523 1.474072 4.621329 6.859149 8.615124 9.343778 5.837754 6.442532 4.483784 3.745706 8.263224 8.715562 6.891117 7.917907 5.956447 4.670974 2.441372 9.361029 10.103303 10.673257 10.996835 0.000000 1.482581 3.310095 5.703399 2.939347 6.920528 5.314948 3.302683 4.604311 2.463808 3.386630 4.923035 5.890046 3.500192 5.789667 5.147771 4.650663 3.577731 5.641295 7.225209 7.036607 7.714184 4.244330 0.000000 5.093241 2.420796 5.681990 7.452043 9.370395 9.853036 6.634126 7.265163 5.392432 4.831821 8.909781 9.400264 7.567166 8.670779 6.861698 5.696474 3.764502 9.932453 10.755594 11.233119 11.596034 1.528232 4.663187 0.000000 5.314543 5.462747 2.744766 5.832257 2.384036 7.262470 3.449504 2.146629 3.926623 3.467702 4.875230 4.092234 4.652794 2.613543 1.096889 2.201470 4.747295 6.290367 5.018938 6.923499 6.383630 6.787720 6.222631 7.663030 0.000000 3.836340 2.126722 2.375872 6.342696 6.833530 8.737170 4.644589 4.853800 3.441292 2.158758 7.181087 7.339431 5.977526 6.311861 4.054951 2.652519 1.106754 8.460344 8.682271 9.652144 9.742931 2.684687 4.683378 4.080049 4.774178 0.000000 2.491727 2.123997 3.758740 5.212579 7.137483 7.671324 4.133585 4.849033 2.733213 2.155170 6.542503 7.036841 5.175975 6.329750 4.550609 3.363301 1.108740 7.644295 8.432127 8.952117 9.289351 2.699567 3.401225 4.089239 5.507117 1.815474 0.000000 7.418010 9.091760 7.476313 5.813275 2.512924 5.305616 4.982797 4.175354 6.388717 7.016902 3.446448 2.157360 4.694493 2.685018 5.067865 6.435129 8.524351 3.935619 1.093665 3.451827 2.198558 10.559717 8.006581 11.228658 4.872327 8.987282 8.941016 0.000000 7.532831 10.160884 9.969024 4.848918 6.180006 2.598215 5.979879 6.259090 7.237263 8.469536 3.455629 3.929392 4.675501 5.416358 7.631396 8.621381 9.774041 2.164265 3.455118 1.093740 2.189215 11.509607 7.694850 12.027188 8.015053 10.599319 9.794259 4.373871 0.000000 8.417188 10.617879 9.599825 6.123733 4.934224 4.560499 6.290420 5.979248 7.714706 8.668324 3.939086 3.436716 5.412656 4.680707 7.149456 8.402222 10.128048 3.439175 2.180130 2.164561 1.094978 12.063071 8.798085 12.649065 7.183315 10.766905 10.360657 2.536530 2.520812 0.000000 5.002975 2.122998 4.356545 7.663680 8.838713 10.149713 6.383338 6.797375 5.056057 4.057011 8.888799 9.206276 7.566250 8.269354 6.098051 4.733115 2.684574 10.067744 10.577008 11.341352 11.562161 1.112659 5.216341 2.189178 6.811040 2.447723 3.062879 10.943349 12.225778 12.611422 0.000000 4.089350 2.125679 5.244109 6.789534 9.099436 9.281546 6.048427 6.817939 4.627131 4.070350 8.412439 8.996256 6.980681 8.308866 6.456353 5.177922 2.688588 9.425266 10.402722 10.785116 11.214698 1.113027 4.132971 2.191304 7.359836 3.039078 2.467810 10.934016 11.568888 12.298743 1.800418 0.000000 5.608014 4.546589 0.989718 7.100938 4.761605 9.001552 4.717196 3.907730 4.422977 3.245559 6.799482 6.290441 6.163525 4.869295 2.511447 1.981871 3.822345 8.237092 7.344677 9.064699 8.671184 5.534268 6.527076 6.513058 2.379747 3.335312 4.734634 7.250452 10.139250 9.520902 5.211901 6.205560 0.000000 2.134766 4.159494 6.193061 2.284641 6.586272 4.457904 3.126985 4.440690 2.779134 3.929286 4.241292 5.297486 2.947821 5.410122 5.224963 5.013044 4.431601 4.820647 6.554733 6.189598 6.927858 5.203935 1.102028 5.485599 6.254255 5.523403 4.369210 7.392984 6.802788 7.991727 6.166576 5.189834 6.918830 0.000000 2.059123 3.884895 6.539309 3.410959 7.894330 5.642541 4.206554 5.564768 3.331291 4.203218 5.638828 6.725466 4.230977 6.730126 6.118127 5.548760 4.136859 6.183970 8.033007 7.599684 8.406478 4.513685 1.100062 4.904865 7.207326 5.219509 3.692966 8.871348 8.155531 9.484275 5.528619 4.144486 7.411599 1.798546 0.000000 2.111799 2.537233 5.361508 3.870871 7.131778 6.222560 3.738827 4.842420 2.752928 3.268974 5.601676 6.404101 4.217353 6.108590 5.145869 4.484161 3.222175 6.434864 7.751017 7.788156 8.354376 3.429829 1.104809 3.660432 6.178940 4.275732 3.275647 8.442711 8.497235 9.429030 4.439413 3.513758 6.199307 1.833399 1.815815 0.000000 4.297638 7.179467 7.941464 1.552428 6.080992 1.043183 3.713835 4.752493 4.480112 5.889023 2.428995 3.848626 2.277482 4.855744 6.080984 6.551582 6.900896 1.939548 4.633944 3.245977 4.389064 8.375566 4.309023 8.895182 6.892053 7.878077 6.729096 5.705079 3.606808 5.359400 9.204738 8.275580 8.427659 3.497921 4.606702 5.254809 0.000000 6.008692 3.393587 6.528264 8.427476 10.437157 10.835614 7.683015 8.326507 6.398728 5.801814 9.968712 10.483170 8.602671 9.748275 7.880595 6.661853 4.601679 10.969071 11.845626 12.287543 12.677715 2.176632 5.573170 1.105287 8.662619 4.784198 4.803058 12.321365 13.063778 13.735642 2.533105 2.540983 7.352739 6.433387 5.664052 4.619448 9.858353 0.000000 4.747300 2.679876 6.186993 6.895356 9.358058 9.224730 6.404343 7.193735 5.222779 4.955562 8.506139 9.124948 7.154796 8.553963 7.001658 5.958207 4.068428 9.414890 10.468583 10.733250 11.199830 2.177768 4.030081 1.104057 7.877069 4.633692 4.271430 11.024220 11.462765 12.255533 3.107488 2.536361 7.035551 4.781062 4.189663 3.025066 8.262065 1.792243 0.000000 5.537677 2.666870 5.448259 7.739327 9.090668 10.078922 6.704964 7.159113 5.590552 4.931755 8.959626 9.315141 7.709344 8.500144 6.660101 5.564916 4.056030 10.039487 10.624859 11.273554 11.529944 2.175150 5.118052 1.103539 7.355610 4.263623 4.630883 11.017408 12.106594 12.551564 2.536912 3.107058 6.170775 5.808644 5.546552 4.046645 9.173891 1.793419 1.788890 0.000000 C18H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,19,20,15,17,12,8,10,18,16,11,7,14,13,9,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:40OOOO1O1OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;;s11;s4s7s11;s5s8s12;s8;s3s10s15;s2s10;s6s11;s12;s18;s19s20;s2;s1;s22;s15;s17;s17;s19;s20;s21;s22;s22;s3;s23;s23;s23;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4580113 0.1399814 0.1117495 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= 15576 NPrTT= 80752 LenC2= 13084 LenP2D= 41170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.06141873830 -1145.17331872096 -0.111899982658 -1145.27121535146 -0.097896630496 -1144.60431150948 0.666903841976 -1145.37920163157 -0.774890122094 -1145.42909951842 -0.049897886841 -1145.43215698198 -0.003057463567 -1145.43269986204 -0.000542880062 -1145.43272533671 -0.000025474666 -1145.43273808398 -0.000012747265 -1145.43274105871 -0.000002974730 -1145.43258816065 0.000152898058 -1145.43258831969 -0.000000159045 -1145.43258827504 0.000000044649 -1145.43258841320 -0.000000138158 -1145.43258842577 -0.000000012569 -1145.43258842646 -0.000000000690 -1145.43258842661 -0.000000000149 -1145.43258842671 -0.000000000098 -1145.43258842666 0.000000000047 -1145.43258843 20 1.140106079980e+03 -6.710811497693e+03 2.408434884437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447804. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.36D+03 2.16D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 4.00D+02 2.96D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.90D+00 9.76D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.26D-03 2.87D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.63D-07 3.13D-05. 22 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.55D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 7.17D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 598 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.518 -16.628 258.457 18.138 8.887 109.284 707.529 -66.333 676.376 58.790 50.487 183.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3125.400S 2017-07-18T10:43:48.000+02:00 -18.82100 -18.78416 -18.78322 -18.77463 -18.76668 -18.76307 -10.00932 -10.00393 -10.00034 -9.99122 -9.99039 -9.94796 -9.94787 -9.94439 -9.94359 -9.93952 -9.93830 -9.93703 -9.93471 -9.93261 -9.93160 -9.92628 -9.92352 -9.88921 -1.00143 -0.98598 -0.96577 -0.96024 -0.94955 -0.92741 -0.81355 -0.79878 -0.74766 -0.72024 -0.70572 -0.69502 -0.68539 -0.64316 -0.64002 -0.61392 -0.60339 -0.58119 -0.56212 -0.54720 -0.54008 -0.51569 -0.49722 -0.48324 -0.47150 -0.46876 -0.44440 -0.44061 -0.43682 -0.43209 -0.42121 -0.41511 -0.40784 -0.40348 -0.39818 -0.38849 -0.38625 -0.38171 -0.37984 -0.36794 -0.36434 -0.35676 -0.35210 -0.34934 -0.34407 -0.34151 -0.33766 -0.32236 -0.31572 -0.31084 -0.31040 -0.30409 -0.28896 -0.27007 -0.25481 -0.24187 -0.23420 -0.22946 -0.22553 -0.21474 -0.21147 -0.20489 -0.14401 -0.09489 -0.06237 -0.04819 -0.00259 0.00064 0.01151 0.04367 0.06256 0.07936 0.08557 0.08942 0.09268 0.10471 0.11030 0.11710 0.12465 0.12861 0.13420 0.13929 0.14423 0.15112 0.15679 0.15975 0.16659 0.17239 0.17688 0.17808 0.18442 0.18697 0.19048 0.19287 0.19592 0.19940 0.20749 0.21283 0.21972 0.22314 0.22821 0.23813 0.24338 0.24714 0.24917 0.26122 0.26305 0.27290 0.27948 0.28192 0.28700 0.29090 0.29606 0.30136 0.30497 0.31003 0.31422 0.31977 0.32968 0.33012 0.34064 0.34524 0.34895 0.34974 0.35507 0.35932 0.36710 0.37049 0.37247 0.37877 0.38344 0.38392 0.38827 0.39538 0.40105 0.41087 0.42058 0.43034 0.43824 0.44150 0.45332 0.46523 0.46993 0.47583 0.48343 0.49103 0.49795 0.50603 0.51195 0.52393 0.53756 0.55327 0.56069 0.57823 0.58129 0.58265 0.59071 0.60699 0.61980 0.64847 0.65658 0.66508 0.68314 0.70249 0.70818 0.73017 0.73350 0.75596 0.77791 0.78689 0.80339 0.80748 0.81581 0.82214 0.84213 0.85369 0.85855 0.88093 0.88801 0.89549 0.91728 0.92505 0.93249 0.94234 0.94982 0.95652 0.96841 0.97870 0.99837 1.01088 1.01431 1.02120 1.03588 1.04074 1.06670 1.06814 1.07935 1.08400 1.10140 1.10986 1.12730 1.13756 1.13873 1.15342 1.15828 1.16691 1.18247 1.19501 1.22226 1.22664 1.24623 1.25358 1.26104 1.27455 1.28976 1.34686 1.38274 1.44345 1.63715 1.69957 1.71996 1.73294 1.77031 1.80413 22.23377 22.42718 22.49558 22.50210 22.53627 22.54840 22.56386 22.58051 22.59738 22.61691 22.63107 22.64586 22.69247 22.70584 22.71328 22.73082 22.77603 22.79401 41.49122 41.52016 41.53243 41.54155 41.55931 41.57247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271524 -0.286063 -0.417591 -0.331282 -0.194209 -0.389336 0.169454 0.346471 0.110808 0.201783 0.029017 0.344321 0.025937 -0.295265 -0.671862 0.190708 -0.402461 0.130842 -0.421958 -0.352709 -0.191192 -0.196706 -0.513220 -0.680068 0.289578 0.230977 0.222937 0.291764 0.263442 0.241072 0.191889 0.188456 0.372886 0.248413 0.228908 0.248799 0.388292 0.205801 0.221650 0.231241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.271524 -0.286063 -0.044705 -0.331282 -0.194209 -0.001045 0.169454 0.346471 0.110808 0.201783 0.029017 0.344321 0.025937 -0.295265 -0.382284 0.190708 0.051452 0.130842 -0.130194 -0.089267 0.049881 0.183640 0.212899 -0.021376 0.00000 -9.73034019e-01 6.38362258e-01 1.60299987e-01 3.77517544e+02 -1.66280631e+01 2.58456549e+02 1.81378905e+01 8.88660913e+00 1.09283788e+02 -8.0275 -3.0901 -2.3171 -0.0007 -0.0005 -0.0003 27.6710 31.6857 40.8842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5429 31.5735 40.8775 58.1796 66.7054 109.4559 115.7866 120.6328 123.2911 136.1149 165.7122 172.0113 190.2989 220.9758 224.8509 236.1356 241.6312 274.8516 287.1586 310.7802 332.3793 337.4200 357.5854 407.8019 416.0966 425.2948 432.9864 439.5153 460.0330 463.9416 501.7838 503.9991 535.5289 550.0008 587.8522 605.1393 634.7084 672.5971 688.0554 723.9528 736.5611 747.4799 771.2070 804.5065 816.6973 835.1588 850.0366 858.3026 879.2583 908.2345 916.0124 937.4465 963.8241 973.2008 978.1752 997.0645 1027.7615 1049.4630 1052.2258 1070.1872 1084.4660 1104.0152 1116.4074 1135.6579 1151.4502 1166.2604 1171.7478 1192.6420 1204.9755 1240.1457 1248.5834 1251.5959 1272.1215 1297.2469 1314.6078 1326.0732 1339.4864 1390.3559 1394.6585 1404.0514 1408.3668 1411.3736 1431.4068 1437.5316 1447.6060 1459.2049 1461.4139 1464.2599 1469.7005 1470.7125 1480.3130 1492.2607 1536.7149 1544.8775 1575.5746 1587.3284 1596.8104 1626.9122 2671.5776 2922.8893 2970.2738 2971.9624 2987.5235 2993.5593 3033.9088 3090.5454 3099.8363 3100.3808 3129.0985 3130.5894 3145.6508 3168.9537 3179.3369 3577.1706 4.8300 4.2050 5.9122 5.5508 1.6818 4.3901 2.4133 3.1453 2.7495 2.5387 4.5208 4.9506 5.0258 4.3664 4.6153 1.1787 5.3725 6.7290 5.5378 2.9703 6.4749 5.1240 6.0230 1.4703 2.9247 8.3342 6.7351 5.7835 5.5968 6.6427 7.2028 5.2991 5.0661 7.6921 5.8669 5.7830 5.2587 5.6769 4.1349 7.1944 5.1031 6.7701 4.0037 2.0626 1.0944 4.3773 2.7432 4.3164 5.0412 1.6391 5.1005 1.6511 4.8159 1.0691 2.8618 1.3690 3.7809 2.9937 3.7759 2.0506 4.2059 1.2497 2.2047 1.4245 1.3150 1.3949 1.3658 1.8051 1.6073 1.6814 1.6355 1.3066 3.0355 5.2397 2.8477 5.4539 1.2552 1.2777 5.8666 1.9479 1.7099 5.3896 3.2561 2.2057 3.0051 1.0692 1.4128 1.1072 1.2935 1.4750 1.0646 1.0806 4.9828 5.5503 4.3375 6.4105 6.9520 6.0980 1.0708 1.0552 1.0967 1.0660 1.0298 1.0359 1.1051 1.0991 1.1011 1.1044 1.0918 1.1035 1.0878 1.0924 1.0985 1.0661 0.0022 0.0025 0.0058 0.0111 0.0044 0.0310 0.0191 0.0270 0.0246 0.0277 0.0731 0.0863 0.1072 0.1256 0.1375 0.0387 0.1848 0.2995 0.2690 0.1690 0.4215 0.3437 0.4538 0.1441 0.2983 0.8882 0.7439 0.6582 0.6979 0.8424 1.0685 0.7931 0.8560 1.3710 1.1945 1.2477 1.2482 1.5131 1.1534 2.2216 1.6312 2.2287 1.4030 0.7866 0.4301 1.7988 1.1678 1.8735 2.2963 0.7966 2.5216 0.8549 2.6359 0.5966 1.6133 0.8018 2.3531 1.9426 2.4632 1.3837 2.9143 0.8974 1.6190 1.0824 1.0272 1.1179 1.1049 1.5127 1.3750 1.5236 1.5022 1.2059 2.8942 5.1952 2.8996 5.6505 1.3269 1.4553 6.7231 2.2624 1.9983 6.3254 3.9308 2.6855 3.7103 1.3413 1.7777 1.3987 1.6461 1.8798 1.3744 1.4178 6.9328 7.8047 6.3440 9.5165 10.4440 9.5097 4.5031 5.3114 5.7006 5.5477 5.4151 5.4693 5.9930 6.1850 6.2337 6.2549 6.2982 6.3722 6.3418 6.4637 6.5420 8.0377 0.9972 0.6103 0.4418 2.0678 1.6555 1.2511 4.5273 0.4281 2.0835 5.6308 1.4014 2.8340 0.6315 4.9597 0.4240 1.8513 0.0726 0.9810 3.4048 9.5996 0.7197 25.5232 9.8278 89.8785 29.1521 24.8769 2.3886 1.4843 2.4414 2.1998 13.6840 0.9950 4.7855 2.9322 3.3733 39.3255 3.6584 3.0726 15.6860 5.0413 2.4278 20.9554 22.1823 57.0028 2.5691 3.9164 1.1368 17.6237 9.0414 25.3993 9.4307 4.4497 42.7795 122.3521 22.8793 1.8060 30.6857 121.3717 159.1092 91.4557 48.5485 19.6949 29.5823 1.6414 20.7877 86.9786 88.5670 24.1823 31.5573 45.2853 110.3026 24.0311 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