Gaussian 09 GINC-KIMIK2201 CBGUSER 000000623 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.0579219999999 0 1 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26866.inp" -scrdir="/scratch/" chk=000000623.chk nprocshared=24 mem=100GB #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 000000623 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 4 4 5 6 8 10 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 23 23 5 7 8 9 7 10 11 12 17 19 16 32 20 22 35 38 39 19 21 22 22 24 24 36 37 17 18 25 20 26 19 27 28 29 30 31 23 33 24 34 1.6175 1.6167 1.6178 1.5013 1.6161 1.6162 1.6161 1.5002 1.4402 1.4355 1.4224 0.9725 1.4186 1.2324 0.9809 0.9809 0.9809 1.4341 1.3872 1.4188 1.3845 1.3073 1.3757 1.0146 1.0143 1.5234 1.5116 1.0939 1.5174 1.0978 1.5222 1.0945 1.097 1.0965 1.0948 1.0952 1.3316 1.0835 1.4861 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 7 7 7 10 10 11 17 16 1 1 1 2 2 19 19 21 22 24 24 36 4 4 4 17 17 18 3 3 3 16 16 20 16 16 16 19 19 27 3 3 3 13 13 18 5 5 5 17 17 30 13 13 23 6 6 13 21 21 24 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 10 11 13 13 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 10 11 12 11 12 12 19 32 20 2 35 38 39 21 22 22 24 36 37 37 17 18 25 18 25 25 16 20 26 20 26 26 19 27 28 27 28 28 13 18 29 18 29 29 17 30 31 30 31 31 23 33 33 13 14 14 24 34 34 15 23 23 104.5832 104.4678 114.7161 103.2464 114.1913 114.3462 103.1124 103.3543 114.6553 103.5359 115.2471 115.3125 108.4796 107.4714 119.9482 131.0099 118.9039 118.9602 118.9661 118.7572 122.0829 119.1598 121.0773 122.0166 120.8734 117.11 111.9643 108.6251 108.4717 101.3837 112.6818 113.587 105.8766 109.2387 107.2101 115.81 108.8305 109.5058 102.1515 114.3099 109.6254 111.5258 111.0959 108.0831 109.4325 107.233 107.153 113.0344 109.6675 110.124 108.8697 109.9953 110.0838 109.9012 111.1154 106.8617 122.8224 118.1266 119.0391 120.877 120.1926 118.9304 116.3603 123.1557 120.4811 120.1533 121.6498 118.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 8 9 5 7 9 10 11 12 7 11 12 7 10 12 19 19 19 17 17 17 32 32 32 1 1 1 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 22 22 36 36 37 37 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 3 3 3 16 16 16 26 26 26 16 16 16 27 27 27 28 28 28 13 13 33 33 21 21 34 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 5 5 5 7 7 7 8 8 8 7 7 7 10 10 10 11 11 11 17 17 17 19 19 19 16 16 16 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 2 2 2 35 35 35 1 1 1 38 38 38 39 39 39 16 20 26 13 18 29 17 18 25 17 30 31 3 18 29 3 18 29 23 33 23 33 6 14 6 14 6 13 15 23 14 23 14 23 3 20 26 3 20 26 3 20 26 19 27 28 19 27 28 19 27 28 5 30 31 5 30 31 5 30 31 3 13 29 3 13 29 3 13 29 24 34 24 34 14 15 14 15 54.1331 -54.0256 179.9982 66.1966 175.2502 -59.9967 -80.0617 170.7983 46.146 173.9278 66.3323 -60.0009 174.2254 -78.3165 48.5349 -174.6296 78.0942 -48.7159 18.899 144.2574 -97.1662 128.2765 5.3302 -112.8816 -176.4373 -65.3057 58.5961 179.9991 -59.5249 57.9719 -32.9955 86.4354 -150.2669 146.9553 -93.6138 29.6839 179.9626 -1.3105 0.0103 178.7372 -0.0482 179.9813 179.9024 -0.0681 -179.9159 0.0549 179.9941 0.0136 -179.9784 0.0028 0.0035 179.9847 80.3427 -40.8613 -164.6966 -35.2824 -156.4864 79.6783 -157.0538 81.7422 -42.093 -81.0225 39.5824 161.0946 37.0428 157.6476 -80.8402 158.182 -81.2132 40.299 -179.8469 59.6191 -58.4471 -60.4643 179.0018 60.9356 63.0184 -57.5156 -175.5818 -27.2651 -147.9554 88.9997 -149.7862 89.5235 -33.5214 89.563 -31.1272 -154.1721 0.0553 179.4333 -178.6606 0.7174 -0.0693 179.9497 -179.4651 0.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 12846 LenP2D= 38781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.85D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00259 0.00547 0.00630 0.00791 0.00929 0.01175 0.01274 0.01520 0.01566 0.01656 0.01751 0.01961 0.02011 0.02016 0.02243 0.02496 0.02617 0.02754 0.03238 0.03590 0.04089 0.04770 0.05116 0.05248 0.05444 0.05758 0.05876 0.05994 0.06555 0.06817 0.07067 0.07466 0.08276 0.08429 0.08997 0.09691 0.10307 0.11672 0.12221 0.12649 0.12912 0.13533 0.14080 0.15036 0.15303 0.15321 0.15832 0.15993 0.16006 0.16023 0.16308 0.16604 0.16915 0.17447 0.18425 0.19107 0.19932 0.20854 0.22513 0.23438 0.24596 0.24687 0.24950 0.25273 0.25645 0.28303 0.28734 0.29809 0.30004 0.30949 0.31334 0.33689 0.33799 0.33955 0.34036 0.34059 0.34335 0.34387 0.34464 0.34632 0.35675 0.35784 0.37391 0.38523 0.39909 0.40803 0.42126 0.42893 0.43530 0.44556 0.45048 0.45212 0.45300 0.46063 0.47402 0.48497 0.50146 0.50247 0.50905 0.51237 0.52633 0.54982 0.57161 0.58563 0.62805 0.71061 0.75847 0.78993 0.90088 2.09031 RFO step: Lambda=-2.42595431D-07. 1 2 3 0.00132595 0.00000211 0.00000000 0.00000117 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 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 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 3.37976 3.20257 3.18299 2.99077 3.37817 3.19707 3.22965 2.96856 2.82009 2.77868 2.82934 1.86637 2.80576 2.39684 1.96640 1.87379 1.91718 2.81023 2.60056 2.77046 2.60799 2.55849 2.59752 1.92038 1.92585 2.92680 2.90085 2.08721 2.90811 2.09517 2.92841 2.08159 2.08778 2.08592 2.08023 2.08440 2.61272 2.06389 2.73633 2.06243 1.71501 1.80810 1.97496 1.84136 2.02040 2.06132 1.73556 1.75040 2.03006 1.80221 1.99571 2.09755 1.91176 1.92849 2.06611 2.27051 1.95600 2.01969 1.93481 2.14896 2.00694 2.12678 2.10642 2.13045 2.05569 2.09698 1.90266 1.93031 1.89137 1.78904 1.95537 1.99262 1.83937 1.83611 1.90883 2.07820 1.88694 1.90819 1.80954 2.00581 1.91084 1.94733 1.91568 1.87375 1.90745 1.84916 1.90884 1.97485 1.87224 1.95073 1.95751 1.82475 1.92787 1.89422 1.94846 1.90613 2.10180 2.02613 2.15510 2.04589 2.19709 2.04019 2.04137 2.10538 2.13626 2.03182 2.14969 2.10166 2.51550 0.62637 -1.62673 -0.34711 1.51456 -2.45461 -1.24619 -3.03934 0.95299 2.73618 0.89564 -1.39571 -0.92984 0.86813 -3.10528 -0.79034 -2.57685 1.45786 0.25637 2.46696 -1.76842 2.27226 0.13907 -1.96612 -2.58360 -0.62930 1.56719 1.25606 -2.97809 -0.92963 -0.11020 1.94565 -2.17798 2.99762 -1.22971 0.92984 3.11944 -0.00418 0.01389 -3.10973 0.03725 -3.11022 -3.13764 -0.00193 3.12615 -0.00899 -3.13906 0.00842 -3.13492 0.00096 -0.00525 3.13063 1.50021 -0.55329 -2.74325 -0.54588 -2.59937 1.49385 -2.68969 1.54000 -0.64997 -1.40412 0.72576 2.83567 0.62213 2.75201 -1.42127 2.74062 -1.41268 0.69723 2.85758 0.85049 -1.25127 -1.37040 2.90568 0.80393 0.80934 -1.19776 2.98368 -0.48139 -2.57098 1.59638 -2.64976 1.54383 -0.57199 1.55862 -0.53097 -2.64680 -0.01430 -3.13646 3.10794 -0.01421 0.00348 -3.13201 3.12526 -0.01022 -0.00006 -0.00001 -0.00002 0.00001 0.00008 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00011 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00008 -0.00003 0.00000 0.00007 -0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00010 -0.00011 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00057 0.00060 -0.00012 -0.00002 0.00005 -0.00017 0.00028 0.00002 -0.00012 0.00007 0.00009 0.00000 0.00015 -0.00001 0.00027 0.00004 0.00005 -0.00005 -0.00003 0.00009 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00007 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00031 -0.00003 -0.00018 0.00025 -0.00027 -0.00019 0.00018 -0.00022 -0.00022 0.00052 -0.00012 0.00000 0.00001 0.00004 -0.00074 0.00030 -0.00047 -0.00065 0.00005 -0.00003 -0.00002 0.00002 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-0.00011 0.00013 0.00009 -0.00001 0.00017 -0.00002 0.00046 0.00007 0.00001 -0.00019 0.00001 0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00013 -0.00007 -0.00003 0.00002 0.00000 -0.00008 0.00003 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00025 0.00053 -0.00017 -0.00008 0.00032 -0.00032 -0.00013 0.00043 -0.00045 -0.00044 0.00047 0.00008 -0.00002 0.00029 0.00005 -0.00087 0.00046 -0.00040 -0.00037 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00010 0.00004 -0.00007 0.00013 0.00009 0.00006 -0.00001 -0.00017 0.00000 0.00003 -0.00010 0.00002 -0.00005 0.00005 0.00002 0.00007 -0.00012 -0.00007 0.00011 0.00007 0.00003 -0.00002 0.00008 -0.00012 -0.00021 0.00002 0.00007 0.00014 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00069 0.00073 0.00084 0.00113 0.00160 0.00135 0.00104 0.00116 0.00104 0.00001 0.00040 0.00026 -0.00434 -0.00402 -0.00394 -0.00149 -0.00136 -0.00167 -0.00120 -0.00131 -0.00124 0.00128 0.00131 0.00132 0.00099 0.00104 0.00115 -0.00138 -0.00138 -0.00138 -0.00015 -0.00027 -0.00023 -0.00053 -0.00066 -0.00061 -0.00020 -0.00035 0.00021 0.00006 0.00022 0.00007 -0.00016 -0.00031 0.00017 0.00033 0.00019 -0.00027 -0.00062 -0.00017 -0.00030 0.00015 0.00060 0.00055 0.00064 0.00057 0.00052 0.00060 0.00042 0.00037 0.00045 0.00018 0.00018 0.00024 0.00019 0.00019 0.00024 0.00020 0.00020 0.00026 -0.00074 -0.00066 -0.00090 -0.00068 -0.00060 -0.00083 -0.00078 -0.00070 -0.00094 -0.00091 -0.00076 -0.00084 -0.00090 -0.00074 -0.00082 -0.00102 -0.00087 -0.00095 -0.00013 -0.00002 0.00004 0.00014 0.00016 -0.00032 0.00005 -0.00043 3.37919 3.20299 3.18271 2.99080 3.37842 3.19700 3.22994 2.96851 2.81999 2.77881 2.82942 1.86636 2.80594 2.39683 1.96686 1.87386 1.91719 2.81004 2.60057 2.77054 2.60796 2.55849 2.59750 1.92038 1.92585 2.92694 2.90077 2.08718 2.90814 2.09517 2.92833 2.08162 2.08778 2.08593 2.08018 2.08439 2.61271 2.06389 2.73635 2.06243 1.71476 1.80863 1.97479 1.84128 2.02072 2.06100 1.73543 1.75083 2.02961 1.80177 1.99618 2.09763 1.91174 1.92878 2.06616 2.26964 1.95646 2.01929 1.93444 2.14897 2.00691 2.12679 2.10644 2.13045 2.05572 2.09695 1.90264 1.93033 1.89127 1.78908 1.95530 1.99275 1.83947 1.83617 1.90883 2.07803 1.88694 1.90822 1.80944 2.00583 1.91079 1.94738 1.91570 1.87382 1.90733 1.84909 1.90895 1.97492 1.87227 1.95071 1.95759 1.82463 1.92766 1.89424 1.94853 1.90627 2.10179 2.02618 2.15507 2.04587 2.19713 2.04017 2.04138 2.10537 2.13626 2.03183 2.14969 2.10165 2.51619 0.62709 -1.62589 -0.34598 1.51616 -2.45326 -1.24515 -3.03818 0.95403 2.73619 0.89604 -1.39545 -0.93418 0.86411 -3.10922 -0.79182 -2.57821 1.45620 0.25517 2.46565 -1.76966 2.27355 0.14037 -1.96480 -2.58261 -0.62826 1.56834 1.25468 -2.97947 -0.93101 -0.11035 1.94538 -2.17821 2.99709 -1.23037 0.92923 3.11924 -0.00453 0.01410 -3.10967 0.03747 -3.11015 -3.13780 -0.00224 3.12632 -0.00866 -3.13887 0.00814 -3.13554 0.00079 -0.00555 3.13078 1.50081 -0.55274 -2.74261 -0.54531 -2.59886 1.49445 -2.68928 1.54036 -0.64951 -1.40394 0.72594 2.83591 0.62232 2.75219 -1.42102 2.74083 -1.41248 0.69749 2.85684 0.84982 -1.25217 -1.37108 2.90509 0.80310 0.80856 -1.19846 2.98274 -0.48230 -2.57174 1.59554 -2.65066 1.54309 -0.57282 1.55760 -0.53184 -2.64775 -0.01443 -3.13648 3.10798 -0.01407 0.00364 -3.13233 3.12531 -0.01066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.006408 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.668642e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 8 10 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 23 23 5 7 8 9 7 10 11 12 17 19 16 32 20 22 35 38 39 19 21 22 22 24 24 36 37 17 18 25 20 26 19 27 28 29 30 31 23 33 24 34 1.7885 1.6947 1.6844 1.5826 1.7877 1.6918 1.7091 1.5709 1.4923 1.4704 1.4972 0.9876 1.4847 1.2684 1.0406 0.9916 1.0145 1.4871 1.3762 1.4661 1.3801 1.3539 1.3745 1.0162 1.0191 1.5488 1.5351 1.1045 1.5389 1.1087 1.5496 1.1015 1.1048 1.1038 1.1008 1.103 1.3826 1.0922 1.448 1.0914 -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 = 0.0001|-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 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 5 5 5 7 7 8 7 7 7 10 10 11 17 16 1 1 1 2 2 19 19 21 22 24 24 36 4 4 4 17 17 18 3 3 3 16 16 20 16 16 16 19 19 27 3 3 3 13 13 18 5 5 5 17 17 30 13 13 23 6 6 13 21 21 24 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 10 11 13 13 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 10 11 12 11 12 12 19 32 20 2 35 38 39 21 22 22 24 36 37 37 17 18 25 18 25 25 16 20 26 20 26 26 19 27 28 27 28 28 13 18 29 18 29 29 17 30 31 30 31 31 23 33 33 13 14 14 24 34 34 15 23 23 98.2626 103.5966 113.157 105.5019 115.7605 118.1047 99.4402 100.2905 116.3138 103.2588 114.346 120.1807 109.5359 110.4945 118.3796 130.0908 112.0707 115.7198 110.8565 123.1262 114.9893 121.8554 120.6891 122.0658 117.7825 120.1481 109.0145 110.5988 108.3678 102.5043 112.0346 114.1685 105.3882 105.2011 109.3682 119.072 108.1135 109.3312 103.679 114.9247 109.4832 111.574 109.7606 107.3582 109.2888 105.949 109.3686 113.1504 107.2714 111.7688 112.157 104.5503 110.4589 108.5307 111.6383 109.2129 120.4242 116.0889 123.4782 117.2209 125.8838 116.8944 116.9618 120.6294 122.3989 116.4145 123.1683 120.4164 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 5 8 9 5 7 9 10 11 12 7 11 12 7 10 12 19 19 19 17 17 17 32 32 32 1 1 1 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 22 22 36 36 37 37 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 3 3 3 16 16 16 26 26 26 16 16 16 27 27 27 28 28 28 13 13 33 33 21 21 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 5 5 5 7 7 7 8 8 8 7 7 7 10 10 10 11 11 11 17 17 17 19 19 19 16 16 16 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 20 20 20 2 2 2 35 35 35 1 1 1 38 38 38 39 39 39 16 20 26 13 18 29 17 18 25 17 30 31 3 18 29 3 18 29 23 33 23 33 6 14 6 14 6 13 15 23 14 23 14 23 3 20 26 3 20 26 3 20 26 19 27 28 19 27 28 19 27 28 5 30 31 5 30 31 5 30 31 3 13 29 3 13 29 3 13 29 24 34 24 34 14 15 14 144.1274 35.8883 -93.205 -19.888 86.7782 -140.6387 -71.4016 -174.1411 54.6023 156.7716 51.3163 -79.9683 -53.276 49.7403 -177.9196 -45.2829 -147.6425 83.5295 14.6887 141.3463 -101.323 130.1912 7.9678 -112.6502 -148.0295 -36.0564 89.7931 71.9669 -170.6318 -53.2638 -6.3142 111.4777 -124.7891 171.7507 -70.4574 53.2758 178.7309 -0.2397 0.796 -178.1747 2.1345 -178.2026 -179.7735 -0.1106 179.1151 -0.5149 -179.8547 0.4823 -179.6177 0.0552 -0.3011 179.3718 85.9555 -31.7012 -157.1767 -31.2764 -148.9331 85.5913 -154.108 88.2352 -37.2403 -80.4502 41.5828 162.4718 35.6454 157.6784 -81.4326 157.0262 -80.9408 39.9482 163.7275 48.7293 -71.6923 -78.5183 166.4835 46.0619 46.3718 -68.6264 170.952 -27.5815 -147.3064 91.4658 -151.8201 88.4551 -32.7727 89.3022 -30.4226 -151.6504 -0.8196 -179.7059 178.072 -0.8143 0.1993 -179.4507 179.0643 -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 = -0.0001|-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 = -0.0001|-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 = 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0.07080 0.31302 0.14790 1.17436 0.81404 0.75390 0.52836 0.74560 0.85462 0.96980 -0.01764 0.05268 0.16489 1.17429 0.81409 0.74650 0.63375 0.77917 0.99478 0.85999 0.03625 0.18780 0.11682 1.17435 0.81413 0.77008 0.39022 0.99610 0.84375 0.77747 0.08476 -0.00575 0.18144 1.17438 0.81432 0.79093 0.18428 0.84630 0.88942 0.80725 0.26142 0.05274 0.16300 1.17422 0.81420 0.74062 0.51987 0.88683 0.93411 0.85696 0.01599 0.17768 0.26014 1.17445 0.81420 0.78206 0.28059 0.88517 0.87877 0.77782 0.10632 -0.01003 0.16413 0.52191 0.21854 0.52101 0.23487 0.51237 0.20294 0.51482 0.24387 0.51418 0.18785 0.51720 0.22599 0.51249 0.21486 0.49599 0.14929 0.51554 0.21114 0.51595 0.25169 0.45967 0.11234 0.49557 0.18854 0.48890 0.17689 0.46414 0.11877 0.46466 0.12311 1.1147 -6.0911 -3.9280 7.3330 -169.4938 -110.5115 -160.9703 6.7915 16.2364 0.5839 -22.5019 36.4804 -13.9785 6.7915 16.2364 0.5839 -231.2245 -37.8825 -9.6555 26.1067 -352.9044 -67.9263 -76.8641 3.2242 -18.1648 40.4374 -14083.9724 -1877.4420 -590.3647 433.4821 228.4852 -28.9681 -27.2264 -94.4600 12.5723 -1680.4296 -2636.5788 -520.6517 244.7849 126.6682 -30.9198 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 0 372.0579219999999 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157516 0.000000 4.804077 6.787527 0.000000 3.369413 6.058287 3.115158 0.000000 1.788490 3.174776 3.737345 3.590712 0.000000 7.822889 10.445438 4.132421 4.819877 7.429225 0.000000 1.694727 1.787651 6.213193 4.930900 2.634761 9.470944 0.000000 1.684368 3.888432 4.798922 2.575776 2.729864 7.381774 2.689808 0.000000 1.582646 4.405005 5.148464 3.699105 2.815972 7.664607 2.776374 2.802401 0.000000 4.290298 1.691814 8.297532 7.484079 4.582500 11.910239 2.655190 5.200834 5.177035 0.000000 3.453036 1.709056 6.097890 6.153471 2.666325 10.021003 2.684795 4.540352 4.489480 2.666344 0.000000 3.976341 1.570892 7.111957 6.263016 3.927499 10.689582 2.855361 4.071375 5.443662 2.742472 2.843936 0.000000 6.859017 9.140741 2.412104 4.531645 6.016818 2.336494 8.405427 6.784875 6.824577 10.598392 8.412633 9.502385 0.000000 9.164261 11.557856 4.832000 6.602818 8.420161 2.359108 10.758230 9.029064 8.958856 12.995715 10.810795 11.913347 2.425789 0.000000 10.788096 12.936255 6.316034 8.603557 9.814855 4.677797 12.294685 10.873994 10.555931 14.317207 11.947152 13.374493 4.112346 2.319091 0.000000 3.427060 6.254826 2.419188 1.497220 3.333620 4.427169 5.101692 3.367815 3.329039 7.595629 5.991125 6.764334 3.709929 5.851919 7.681119 0.000000 3.408437 5.658116 1.492328 2.480216 2.509219 4.990970 4.880791 3.683201 3.671356 7.076851 5.055608 6.188942 3.542746 5.927331 7.445836 1.548798 0.000000 4.956551 7.735567 2.411592 2.493048 4.706737 2.981694 6.630259 4.818424 4.704417 9.093500 7.345098 8.203725 2.534740 4.413595 6.355988 1.535063 2.405143 0.000000 5.567607 7.929715 1.470414 3.070452 4.867551 2.683889 7.131689 5.341424 5.668943 9.421613 7.390536 8.227625 1.487107 3.746832 5.594397 2.425474 2.420067 1.549648 0.000000 2.815582 4.385264 2.408242 2.885452 1.484747 6.234637 3.945265 3.045417 3.708032 5.929647 3.854501 4.756651 4.787131 7.211152 8.663454 2.661447 1.538908 3.797299 3.611146 0.000000 7.279932 9.269743 2.738570 5.464312 6.174341 3.600292 8.710933 7.444584 7.268167 10.680971 8.311271 9.709592 1.376157 2.817328 3.677261 4.483390 3.886444 3.560101 2.518342 5.010958 0.000000 7.934190 10.397724 3.749876 5.243052 7.289318 1.268356 9.546317 7.702969 7.787930 11.856470 9.773175 10.714733 1.466062 1.380089 3.601880 4.583559 4.787448 3.147098 2.490555 6.067687 2.484504 0.000000 8.613470 10.568760 4.117991 6.786655 7.490607 4.114568 10.034917 8.818010 8.516882 11.945983 9.526641 11.033035 2.394239 2.464726 2.449786 5.781446 5.241799 4.722752 3.779874 6.364761 1.382592 2.850597 0.000000 9.453578 11.636538 4.969330 7.239455 8.506243 3.567318 10.971398 9.503975 9.269529 13.040125 10.710426 12.056510 2.738028 1.353896 1.374547 6.333490 6.106021 5.030357 4.221331 7.333493 2.413230 2.375912 1.448005 0.000000 3.062134 6.103577 3.366692 2.122215 3.373618 5.171818 4.739209 3.329240 2.504145 7.265250 5.900138 6.808867 4.538889 6.553596 8.316604 1.104502 2.214104 2.228155 3.408293 3.181458 5.227233 5.347868 6.460520 7.011452 0.000000 3.629122 5.794861 2.133947 3.396243 2.660980 5.453936 5.013137 4.331595 3.579087 7.054926 4.961610 6.563771 3.797821 6.075106 7.357339 2.166973 1.108717 2.840431 3.018970 2.174190 3.861761 5.085188 5.110679 6.083371 2.401483 0.000000 5.547691 8.438442 3.341402 2.692306 5.547428 2.572446 7.232903 5.166655 5.242168 9.788222 8.211087 8.823064 3.048227 4.458327 6.597589 2.234948 3.395462 1.101532 2.206833 4.660478 4.273437 3.167245 5.302720 5.328334 2.775986 3.906402 0.000000 5.357529 8.156416 2.908619 3.426262 5.075201 3.259514 7.013662 5.516138 4.837065 9.407537 7.617920 8.795288 2.605381 4.233653 5.964954 2.169864 2.813273 1.104804 2.186244 4.333368 3.387679 3.182458 4.394347 4.711896 2.457765 2.814341 1.777673 0.000000 5.955166 8.228722 2.111185 3.066660 5.340771 2.534997 7.479634 5.417589 6.229845 9.791259 7.846433 8.327053 2.098718 3.967756 5.960224 2.957283 3.105656 2.211011 1.103820 3.992348 3.227120 2.669620 4.375023 4.625652 4.015258 3.915153 2.433726 3.073870 0.000000 3.706644 4.622708 2.525677 3.874009 2.058514 6.615808 4.566581 4.033615 4.619353 6.161688 3.784991 4.932174 4.890109 7.288229 8.509920 3.556108 2.157961 4.452682 3.941588 1.100808 4.845352 6.268617 6.128829 7.233635 4.131746 2.544904 5.386683 4.903001 4.335244 0.000000 2.999863 4.485686 2.767455 2.505871 2.136815 6.214953 4.068641 2.606107 4.108750 6.120495 4.317967 4.519405 5.069539 7.443809 9.062086 2.870177 2.199256 3.993795 3.747804 1.103015 5.492841 6.220003 6.863488 7.710046 3.520173 3.100447 4.664455 4.752951 3.821937 1.796542 0.000000 4.197929 6.943363 3.690363 0.987639 4.569930 4.425973 5.743981 3.259975 4.355761 8.334461 7.119811 7.087786 4.633110 6.445467 8.581157 2.062170 3.287810 2.539744 3.250011 3.845988 5.740693 5.071105 6.988291 7.245959 2.597763 4.161813 2.312471 3.517385 3.061195 4.794273 3.409621 0.000000 6.664640 8.414399 2.285089 5.284510 5.390317 4.435705 7.985275 6.964311 6.763653 9.806747 7.361859 8.885382 2.099654 3.906765 4.617947 4.274622 3.336861 3.716656 2.682213 4.283254 1.092162 3.445636 2.184098 3.438539 4.993082 3.216758 4.615566 3.595124 3.469262 3.969770 4.885483 5.740090 0.000000 9.122009 10.857836 4.747506 7.597125 7.868870 5.205904 10.447930 9.459853 9.044490 12.183217 9.680781 11.365938 3.385982 3.451701 2.741438 6.535959 5.810927 5.613853 4.669400 6.820434 2.154126 3.941749 1.091389 2.231899 7.165916 5.548004 6.283626 5.223804 5.304529 6.440550 7.410572 7.887183 2.541285 0.000000 2.288460 4.805094 4.145920 1.565891 3.018545 6.385108 3.622485 1.040574 3.045789 6.173619 5.238664 4.961725 5.947073 8.118906 10.044786 2.583324 3.167711 3.927514 4.481327 2.878304 6.727001 6.772194 8.088716 8.673996 2.729665 3.957617 4.190392 4.718098 4.497954 3.933220 2.365624 2.225265 6.362866 8.805906 0.000000 11.228978 13.225430 6.763508 9.257799 10.148407 5.601414 12.674268 11.420911 11.010214 14.571485 12.130646 13.700204 4.741932 3.260726 1.016221 8.269369 7.881409 7.031447 6.224290 9.039527 4.038671 4.459807 2.675365 2.098865 8.882281 7.699094 7.381378 6.587510 6.658962 8.783338 9.512435 9.317092 4.828951 2.541956 10.643085 0.000000 11.412489 13.680386 6.986136 9.038601 10.538830 4.734771 12.965969 11.408935 11.139302 15.076789 12.762271 14.090284 4.663305 2.471512 1.019118 8.187958 8.108794 6.776935 6.103068 9.366419 4.469404 3.850425 3.360666 2.057639 8.815618 8.079612 6.861873 6.412117 6.364762 9.284763 9.698095 8.910278 5.474930 3.752969 10.531535 1.763970 0.000000 4.325049 2.302486 8.385412 7.647710 4.663866 11.954539 2.803143 5.485074 4.929854 0.991564 2.822270 3.615669 10.604966 12.965714 14.225404 7.591783 7.094349 9.065104 9.488169 6.100417 10.643967 11.863726 11.872086 12.974387 7.148837 6.929071 9.786279 9.267318 9.956298 6.354106 6.436838 8.498660 9.772477 12.080624 6.413924 14.456242 14.992641 0.000000 2.940575 2.277009 5.092540 5.323273 1.765872 9.027905 2.712222 4.031196 3.968647 3.505869 1.014530 3.260707 7.398570 9.796466 10.954008 5.070806 4.060103 6.379561 6.389907 2.893325 7.310779 8.761433 8.541080 9.707550 5.053518 3.977786 7.273805 6.653703 6.874857 2.834338 3.477712 6.304002 6.376886 8.730532 4.579576 11.159105 11.759747 3.606024 0.000000 0.5901802 0.0713608 0.0673958 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 12712 LenP2D= 38548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.03D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1948.25708273152 -1947.28593772994 0.971145001585 -1948.46273328829 -1.176795558354 -1945.33818828613 3.124545002163 -1949.11708169334 -3.778893407214 -1949.12534187066 -0.008260177324 -1949.21927026073 -0.093928390070 -1949.22134512940 -0.002074868670 -1949.22195053812 -0.000605408720 -1949.22199943078 -0.000048892652 -1949.22200744977 -0.000008018997 -1949.22190165048 0.000105799294 -1949.22190020884 0.000001441640 -1949.22190316070 -0.000002951859 -1949.22190364440 -0.000000483699 -1949.22190372229 -0.000000077893 -1949.22190372707 -0.000000004778 -1949.22190372776 -0.000000000688 -1949.22190372785 -0.000000000094 -1949.22190372791 -0.000000000060 -1949.22190373 20 1.944278022155e+03 -9.756333206942e+03 3.282658127530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854294765. IVT= 272596 IEndB= 272596 NGot= 13421772800 MDV= 12579297844 LenX= 12579297844 LenY= 12579215607 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38564416e-01 -2.39642777e+00 -1.54540413e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003472110 0.026357856 -0.008037352 0.014342189 -0.007581210 0.008464741 0.005839936 -0.013877073 0.019445715 0.019181531 0.008249616 0.029755616 -0.026370185 0.000945113 -0.037412311 0.002958088 0.049177930 0.014838649 0.009581095 -0.012827183 0.044186609 -0.002681353 0.020380913 0.050031425 0.048574047 0.018313216 -0.059088311 0.014957529 -0.019905613 0.047870334 0.044499729 0.008971556 -0.028901585 -0.076447900 -0.025571238 -0.038878346 -0.006751460 -0.034897695 -0.006254233 -0.011829746 0.010352720 0.005436931 -0.002738356 -0.004423052 -0.001397553 0.000076016 -0.000058991 -0.020208504 0.019101666 0.000689691 -0.010004273 -0.007254932 -0.001757209 -0.014605394 -0.007942410 0.024086601 0.013518929 -0.025434480 -0.007359345 0.026757626 0.030054815 0.018875476 -0.003315619 -0.012075188 -0.012882923 -0.000022428 -0.053917231 -0.018365157 0.000919742 0.020379814 -0.034170275 -0.014034232 0.003531417 -0.005917353 -0.009548798 0.005577351 -0.002913007 -0.009269386 -0.001615068 0.004028530 -0.000580126 -0.004116345 -0.004565480 -0.003605341 -0.007898726 0.002207688 0.002739534 -0.001697527 -0.008825970 0.001196009 -0.004368840 0.006608784 0.003209148 -0.003401852 0.014103806 -0.002334015 0.008178869 0.003308215 0.002688406 0.003679796 -0.005711655 -0.002186634 0.001834675 0.002495430 -0.000370346 0.003389229 -0.001112938 -0.000714707 -0.001935958 0.006012934 0.002478405 -0.002308190 -0.002990748 0.002653011 0.001575845 0.000548041 -0.005421337 0.076447900 0.019731965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1949.32153526148 -1949.32160859743 -0.000073335948 -1949.32159877917 0.000009818261 -1949.32161091194 -0.000012132765 -1949.32154607336 0.000064838577 -1949.32154429385 0.000001779506 -1949.32154662048 -0.000002326626 -1949.32154667704 -0.000000056558 -1949.32154676999 -0.000000092949 -1949.32154677200 -0.000000002010 -1949.32154677196 0.000000000040 -1949.32154677200 -0.000000000046 -1949.32154677 12 1.941688305521e+03 -9.680430913467e+03 3.245694814366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854294765. IVT= 272596 IEndB= 272596 NGot= 13421772800 MDV= 12579297844 LenX= 12579297844 LenY= 12579215607 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.555839 -76.550365 -18.840739 -18.836855 -18.828356 -18.819910 -18.818136 -18.807703 -18.806801 -18.780047 -18.773245 -18.740066 -14.078978 -14.043796 -14.001571 -10.032547 -10.030189 -10.016143 -10.013868 -10.006474 -9.997751 -9.985287 -9.950665 -9.936362 -6.523747 -6.518186 -4.740459 -4.740101 -4.739325 -4.735013 -4.734324 -4.733921 -1.025415 -1.012338 -0.998788 -0.992765 -0.970588 -0.961395 -0.956097 -0.945777 -0.912079 -0.908446 -0.907223 -0.888442 -0.824256 -0.765895 -0.754082 -0.725121 -0.671148 -0.636202 -0.624552 -0.618206 -0.597473 -0.584852 -0.572544 -0.540404 -0.529489 -0.521292 -0.518834 -0.515494 -0.500278 -0.494938 -0.491452 -0.476427 -0.467471 -0.451455 -0.433839 -0.429094 -0.425948 -0.418437 -0.413822 -0.407792 -0.401677 -0.395097 -0.386709 -0.370869 -0.369363 -0.363171 -0.355066 -0.353479 -0.348521 -0.342327 -0.337587 -0.329689 -0.321248 -0.319905 -0.317981 -0.306241 -0.303648 -0.298879 -0.296012 -0.278539 -0.270131 -0.268625 -0.264724 -0.261212 -0.232947 -0.231306 -0.221788 -0.218230 -0.110603 -0.085133 -0.067122 -0.045153 -0.035564 -0.023657 -0.010557 0.001173 0.014089 0.030025 0.034198 0.037320 0.050368 0.056512 0.058824 0.065024 0.069136 0.072723 0.077702 0.085677 0.089259 0.092410 0.099859 0.104847 0.109027 0.115404 0.126467 0.137541 0.143794 0.148004 0.154455 0.160738 0.168279 0.178459 0.186845 0.197829 0.205736 0.213997 0.218903 0.227592 0.239499 0.253373 0.258582 0.272285 0.277213 0.282258 0.288332 0.303017 0.311687 0.321044 0.325905 0.330678 0.336871 0.346172 0.349984 0.355113 0.360027 0.363943 0.378979 0.379038 0.388694 0.390703 0.394569 0.396058 0.403112 0.415420 0.416428 0.431272 0.448992 0.454574 0.464567 0.473735 0.483829 0.495264 0.496707 0.506396 0.516946 0.525212 0.536373 0.542624 0.558339 0.582511 0.585301 0.597241 0.604091 0.611462 0.622611 0.628280 0.636522 0.646296 0.669228 0.675700 0.679535 0.693592 0.704074 0.736006 0.740963 0.754504 0.760270 0.767200 0.774264 0.784605 0.790225 0.791916 0.807817 0.813241 0.824181 0.838818 0.842010 0.850844 0.865591 0.867590 0.883671 0.889232 0.900600 0.913822 0.916547 0.929799 0.940997 0.950290 0.963717 0.970922 0.975954 0.992836 1.002809 1.015348 1.043794 1.058507 1.069837 1.084020 1.090165 1.106854 1.116552 1.129091 1.164381 1.189033 1.198875 1.249300 1.278607 1.295213 1.342367 1.345413 1.385244 1.398245 1.455034 1.455822 1.479220 1.496903 1.516325 1.671406 1.687986 1.699097 1.774452 1.820103 4.544369 4.582310 4.600198 4.626271 4.660321 4.699892 6.048511 6.170393 22.298721 22.400021 22.420998 22.485141 22.493296 22.526362 22.573295 22.619507 22.664005 31.443722 31.462916 31.537326 41.361574 41.389448 41.399353 41.431539 41.447913 41.452604 41.510681 41.535011 41.545057 41.565205 166.374903 166.517217 106.133826 106.133997 29.118337 29.118793 29.117164 29.117376 29.116847 29.116148 29.117037 29.118410 29.118316 29.117479 22.044362 22.045756 22.045117 15.958629 15.960300 15.958304 15.958910 15.958256 15.958555 15.955776 15.954681 15.954393 15.611189 15.611293 14.676213 14.680426 14.675128 14.679533 14.679532 14.674261 2.426117 2.356777 2.497438 2.543493 2.312590 2.701043 2.773697 2.829460 2.865391 2.143323 2.892638 2.100642 2.036503 1.774140 1.718815 1.754271 1.860858 2.194318 1.815807 1.737862 1.773169 2.199722 1.737496 1.433697 1.594070 1.965189 1.532370 1.850664 1.572824 1.770393 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0.00725 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 0.74226 1.22731 0.95399 1.02751 1.04855 0.19722 1.82796 1.82837 1.83163 0.16584 0.16586 0.16453 0.53453 0.53731 0.58359 0.27346 0.25812 0.18073 0.74227 1.22732 0.95361 1.02872 1.05336 0.20061 1.82856 1.82684 1.83256 0.16591 0.16661 0.16410 0.53990 0.51574 0.59452 0.27395 0.29774 0.15931 1.13239 0.85931 0.94352 0.93397 0.98037 1.14082 1.28547 0.23608 0.36959 0.42336 1.13224 0.85966 0.92767 0.92298 1.21173 1.12478 1.13015 0.47803 0.37211 0.38410 1.13240 0.85947 0.92886 0.94646 1.06415 1.08362 1.25432 0.39126 0.45273 0.49094 1.13250 0.85921 0.96985 0.86439 1.28896 1.04087 1.05396 0.42916 0.26266 0.37664 1.13245 0.85940 0.92936 0.98736 1.04254 1.12164 1.23979 0.42766 0.48831 0.53993 1.13237 0.85942 0.94016 0.96173 1.13847 1.21469 1.08219 0.40735 0.48097 0.43368 1.13275 0.85900 0.97009 1.00750 1.15374 1.14944 1.00363 0.47340 0.46000 0.36818 1.13237 0.85948 0.94160 0.95196 1.09168 1.31009 1.03787 0.44534 0.57099 0.30706 1.13238 0.85945 0.93967 0.95851 1.04784 1.14977 1.23510 0.32922 0.49011 0.54147 1.13278 0.85895 0.97773 0.99963 1.19143 1.18872 0.91878 0.48354 0.47939 0.31437 1.15925 0.83096 0.83210 0.70588 0.97103 1.00251 1.10059 0.14547 0.11207 0.35642 1.15964 0.83045 0.87754 0.71938 1.05063 0.98680 0.92857 0.20739 0.03952 0.24240 1.15908 0.83131 0.82153 0.74367 0.97201 1.02014 1.15773 0.20878 0.23221 0.47326 1.17448 0.81397 0.74150 0.61311 0.90387 0.86408 0.76899 0.09173 0.07774 0.08352 1.17448 0.81397 0.74895 0.54978 0.75677 0.87198 0.91252 -0.00165 0.04864 0.11921 1.17425 0.81412 0.72604 0.65697 0.84451 0.92239 0.91914 0.03740 0.24022 0.24259 1.17451 0.81403 0.75598 0.54679 0.74393 0.79159 0.97331 -0.00565 0.01404 0.17610 1.17443 0.81411 0.74742 0.64828 0.70473 0.98436 0.88848 0.04129 0.23692 0.13257 1.17443 0.81417 0.77216 0.44129 0.98543 0.83375 0.76146 0.07952 0.05638 0.16373 1.17449 0.81431 0.79146 0.21802 0.84110 0.84950 0.80675 0.21299 0.06409 0.16240 1.17422 0.81429 0.74081 0.50738 0.88547 0.91619 0.86575 0.00833 0.16513 0.26234 1.17448 0.81422 0.78347 0.27259 0.87194 0.88602 0.77240 0.03590 0.05288 0.14760 0.50830 0.17355 0.51225 0.23742 0.50434 0.18520 0.50680 0.23020 0.51230 0.20328 0.51028 0.22630 0.50700 0.21750 0.47292 0.12948 0.50723 0.20537 0.51042 0.25462 0.42607 0.14566 0.49275 0.18583 0.48438 0.17184 0.46522 0.12338 0.44121 0.11371 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 P P O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.451223 1.428370 -0.304871 -0.543463 -0.604214 -0.278197 -0.768423 -0.651041 -0.577709 -0.648437 -0.683517 -0.545310 -0.216274 -0.042304 -0.619714 -0.132988 0.005348 -0.577627 0.015368 -0.372590 -0.082311 0.064886 -0.339913 0.188504 0.318150 0.250330 0.310452 0.263005 0.284422 0.263425 0.275497 0.397599 0.287400 0.234967 0.428273 0.321419 0.343782 0.411395 0.445088 0.00000 -3.30836625e+00 -1.35558695e+00 -1.80231649e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4090 -3.4456 -4.5810 10.1769 -186.7560 -152.5882 -161.8971 29.0257 -4.1192 11.5457 -19.6755 14.4922 5.1833 29.0257 -4.1192 11.5457 -749.0107 3.7179 2.1699 -137.9456 -174.4912 -260.6735 -140.9138 -8.2190 -0.0325 10.1093 -16325.7616 -1588.0145 -790.3072 1522.0618 -879.0733 441.4039 21.2299 -619.6149 0.7490 -3237.5623 -3004.3511 -394.3960 343.0149 -59.2078 83.7308 0 -1949.3215468 8.581E-9 3.202E-5 -14.6282819,10.7746002,3.8536818,21.5798994,-3.0625532,8.5839373 C01 [X(C9H15N3O10P2)] -3.3083662 -1.355587 -1.8023165 @ -0.000023179 -0.000020249 0.000083322 -0.000028453 -0.000114779 0.000090671 0.000007715 -0.000033602 -0.000028928 0.000010637 0.000001002 -0.000037893 0.000078378 0.000013370 -0.000086792 -0.000007657 -0.000012814 0.000005375 -0.000008896 0.000053551 -0.000031912 0.000090998 -0.000022064 -0.000060335 -0.000036369 0.000003919 0.000002334 0.000058278 0.000024965 0.000006907 -0.000019856 0.000049507 -0.000071740 -0.000019564 0.000010876 -0.000024432 0.000039318 0.000042517 -0.000027575 0.000002289 -0.000006905 -0.000036040 -0.000004422 0.000000357 0.000002989 0.000005897 0.000031625 0.000040855 -0.000008719 -0.000026017 -0.000001338 0.000002700 -0.000014859 -0.000001191 -0.000035370 0.000019753 0.000009956 -0.000041526 -0.000001476 0.000040146 -0.000015048 -0.000030314 0.000008128 0.000008719 0.000009414 0.000038003 0.000015118 0.000005656 -0.000017014 -0.000011162 0.000024301 0.000038450 0.000006632 -0.000007127 0.000012191 0.000002042 0.000006031 -0.000000584 0.000001824 0.000005968 0.000013766 0.000006423 0.000004038 0.000006736 0.000005326 -0.000002130 0.000004979 0.000009874 0.000006205 -0.000012978 0.000007337 0.000000943 -0.000005684 0.000005333 -0.000017459 0.000033964 0.000000688 0.000006805 -0.000009896 -0.000001930 0.000006405 -0.000005115 -0.000101801 0.000032697 0.000035277 0.000000701 0.000014123 -0.000020406 -0.000000831 0.000004113 -0.000001342 -0.000026047 -0.000032275 -0.000025751 0.000024604 -0.000036069 0.000032896 372.0579219999999 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000000623 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H15N3O10P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.0579219999999 0 1 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4699.inp" -scrdir="/scratch/" chk=000000623-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 000000623 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000075 0.086154 0.027496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2543.7262616655 286 660 286 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.0579219999999 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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4.677797 12.294685 10.873995 10.555931 14.317207 11.947152 13.374493 4.112347 2.319091 0.000000 3.427061 6.254826 2.419187 1.497219 3.333620 4.427169 5.101692 3.367815 3.329039 7.595629 5.991125 6.764333 3.709929 5.851919 7.681120 0.000000 3.408438 5.658116 1.492327 2.480216 2.509219 4.990970 4.880791 3.683201 3.671356 7.076851 5.055608 6.188942 3.542746 5.927330 7.445836 1.548798 0.000000 4.956551 7.735566 2.411591 2.493048 4.706737 2.981694 6.630259 4.818424 4.704417 9.093500 7.345098 8.203725 2.534740 4.413595 6.355988 1.535063 2.405143 0.000000 5.567607 7.929715 1.470414 3.070451 4.867550 2.683889 7.131689 5.341424 5.668942 9.421613 7.390536 8.227625 1.487108 3.746832 5.594398 2.425473 2.420066 1.549648 0.000000 2.815583 4.385265 2.408242 2.885453 1.484746 6.234637 3.945266 3.045417 3.708032 5.929647 3.854501 4.756651 4.787131 7.211151 8.663455 2.661447 1.538908 3.797299 3.611146 0.000000 7.279933 9.269743 2.738570 5.464312 6.174341 3.600291 8.710933 7.444584 7.268167 10.680971 8.311272 9.709592 1.376156 2.817327 3.677261 4.483390 3.886444 3.560101 2.518342 5.010958 0.000000 7.934190 10.397724 3.749876 5.243052 7.289318 1.268355 9.546317 7.702969 7.787930 11.856470 9.773175 10.714732 1.466062 1.380089 3.601881 4.583559 4.787448 3.147098 2.490555 6.067687 2.484503 0.000000 8.613470 10.568760 4.117991 6.786655 7.490606 4.114568 10.034917 8.818011 8.516882 11.945983 9.526641 11.033035 2.394239 2.464726 2.449786 5.781446 5.241798 4.722753 3.779874 6.364760 1.382592 2.850597 0.000000 9.453578 11.636538 4.969330 7.239455 8.506242 3.567317 10.971398 9.503975 9.269529 13.040125 10.710426 12.056509 2.738028 1.353896 1.374548 6.333490 6.106021 5.030357 4.221331 7.333492 2.413229 2.375912 1.448005 0.000000 3.062134 6.103577 3.366691 2.122215 3.373618 5.171819 4.739209 3.329240 2.504145 7.265250 5.900138 6.808867 4.538890 6.553595 8.316605 1.104503 2.214105 2.228155 3.408293 3.181458 5.227233 5.347868 6.460521 7.011452 0.000000 3.629122 5.794862 2.133946 3.396243 2.660980 5.453936 5.013137 4.331595 3.579087 7.054926 4.961611 6.563771 3.797821 6.075105 7.357339 2.166973 1.108716 2.840431 3.018969 2.174190 3.861761 5.085188 5.110679 6.083371 2.401483 0.000000 5.547692 8.438442 3.341402 2.692306 5.547429 2.572446 7.232903 5.166656 5.242169 9.788222 8.211088 8.823065 3.048228 4.458327 6.597589 2.234949 3.395463 1.101533 2.206833 4.660479 4.273437 3.167244 5.302721 5.328333 2.775987 3.906402 0.000000 5.357529 8.156415 2.908619 3.426261 5.075201 3.259514 7.013662 5.516138 4.837065 9.407537 7.617920 8.795287 2.605382 4.233653 5.964955 2.169864 2.813273 1.104803 2.186244 4.333367 3.387680 3.182458 4.394348 4.711896 2.457765 2.814340 1.777673 0.000000 5.955166 8.228722 2.111184 3.066660 5.340770 2.534996 7.479634 5.417589 6.229845 9.791259 7.846433 8.327053 2.098718 3.967755 5.960224 2.957282 3.105655 2.211011 1.103820 3.992348 3.227120 2.669620 4.375023 4.625651 4.015258 3.915152 2.433726 3.073869 0.000000 3.706645 4.622709 2.525677 3.874009 2.058514 6.615808 4.566581 4.033615 4.619353 6.161688 3.784991 4.932175 4.890109 7.288229 8.509919 3.556108 2.157960 4.452682 3.941587 1.100808 4.845352 6.268617 6.128828 7.233634 4.131746 2.544903 5.386684 4.903001 4.335244 0.000000 2.999864 4.485687 2.767455 2.505871 2.136815 6.214953 4.068641 2.606107 4.108750 6.120495 4.317968 4.519405 5.069539 7.443808 9.062086 2.870177 2.199255 3.993795 3.747804 1.103015 5.492841 6.220002 6.863488 7.710045 3.520173 3.100447 4.664455 4.752950 3.821937 1.796542 0.000000 4.197929 6.943362 3.690362 0.987639 4.569929 4.425972 5.743981 3.259976 4.355761 8.334461 7.119811 7.087786 4.633110 6.445466 8.581157 2.062170 3.287809 2.539743 3.250010 3.845988 5.740692 5.071104 6.988291 7.245958 2.597763 4.161812 2.312471 3.517384 3.061194 4.794273 3.409621 0.000000 6.664641 8.414399 2.285089 5.284509 5.390317 4.435704 7.985276 6.964311 6.763654 9.806747 7.361860 8.885382 2.099654 3.906764 4.617947 4.274622 3.336861 3.716656 2.682213 4.283254 1.092162 3.445636 2.184098 3.438538 4.993082 3.216758 4.615566 3.595124 3.469262 3.969770 4.885482 5.740089 0.000000 9.122009 10.857836 4.747506 7.597125 7.868869 5.205903 10.447930 9.459853 9.044490 12.183217 9.680782 11.365938 3.385982 3.451700 2.741438 6.535959 5.810927 5.613853 4.669400 6.820434 2.154126 3.941749 1.091389 2.231899 7.165916 5.548004 6.283626 5.223805 5.304528 6.440550 7.410571 7.887182 2.541285 0.000000 2.288460 4.805094 4.145919 1.565890 3.018545 6.385107 3.622485 1.040575 3.045788 6.173619 5.238664 4.961725 5.947073 8.118905 10.044786 2.583323 3.167711 3.927513 4.481326 2.878304 6.727001 6.772194 8.088715 8.673995 2.729665 3.957617 4.190392 4.718097 4.497954 3.933221 2.365624 2.225265 6.362865 8.805906 0.000000 11.228978 13.225431 6.763508 9.257799 10.148407 5.601414 12.674269 11.420912 11.010214 14.571485 12.130646 13.700204 4.741931 3.260726 1.016221 8.269369 7.881409 7.031447 6.224291 9.039527 4.038671 4.459807 2.675365 2.098865 8.882282 7.699094 7.381379 6.587511 6.658962 8.783338 9.512435 9.317091 4.828951 2.541956 10.643085 0.000000 11.412490 13.680387 6.986136 9.038601 10.538830 4.734771 12.965970 11.408936 11.139303 15.076790 12.762272 14.090284 4.663306 2.471512 1.019119 8.187958 8.108794 6.776936 6.103069 9.366419 4.469404 3.850425 3.360666 2.057640 8.815619 8.079612 6.861873 6.412118 6.364763 9.284763 9.698095 8.910277 5.474930 3.752970 10.531535 1.763970 0.000000 4.325049 2.302486 8.385412 7.647709 4.663867 11.954539 2.803143 5.485073 4.929854 0.991564 2.822270 3.615669 10.604966 12.965714 14.225404 7.591783 7.094350 9.065104 9.488168 6.100417 10.643968 11.863726 11.872086 12.974387 7.148837 6.929072 9.786280 9.267317 9.956297 6.354106 6.436838 8.498660 9.772478 12.080624 6.413925 14.456242 14.992641 0.000000 2.940576 2.277009 5.092539 5.323273 1.765872 9.027905 2.712223 4.031196 3.968647 3.505870 1.014530 3.260707 7.398570 9.796465 10.954009 5.070805 4.060103 6.379561 6.389907 2.893325 7.310779 8.761432 8.541080 9.707549 5.053518 3.977786 7.273806 6.653703 6.874857 2.834338 3.477712 6.304001 6.376886 8.730532 4.579576 11.159105 11.759747 3.606025 0.000000 C9H15N3O10P2 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 0 372.0579219999999 AuxInfo=1/0/N:23,21,18,20,16,17,24,19,22,15,14,13,4,6,10,11,12,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,19.1,23.4,24.4/rA:39P4P4OOOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;s4;s3s16;s16;s3s13s18;s5s17;s13;s6s13s14;s21;s14s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s21;s23;s8;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5901803 0.0713608 0.0673958 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= 16653 NPrTT= 83983 LenC2= 12712 LenP2D= 38548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.03D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1948.35930406698 -1946.87115514832 1.488148918654 -1948.24923589804 -1.378080749719 -1945.55334668766 2.695889210387 -1949.18793560828 -3.634588920619 -1949.19565083923 -0.007715230955 -1949.31511226103 -0.119461421803 -1949.31975738598 -0.004645124951 -1949.32124687424 -0.001489488252 -1949.32144427970 -0.000197405459 -1949.32147584791 -0.000031568215 -1949.32148609040 -0.000010242486 -1949.32154012446 -0.000054034066 -1949.32153859726 0.000001527199 -1949.32154084966 -0.000002252391 -1949.32154093252 -0.000000082867 -1949.32154103449 -0.000000101964 -1949.32154104585 -0.000000011365 -1949.32154104676 -0.000000000908 -1949.32154104677 -0.000000000014 -1949.32154104677 0.000000000008 -1949.32154105 21 1.941688413295e+03 -9.680431129372e+03 3.245694913364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034008. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.98D+02 9.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.48D+02 2.48D+00. 117 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.05D-01 8.72D-02. 117 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 4.99D-04 1.90D-03. 103 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.12D-07 2.50D-05. 18 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.04D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.87D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.323 -8.287 186.322 12.076 -9.560 140.044 423.420 -28.565 390.222 40.430 -34.145 302.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4033.900S 2017-04-17T08:51:50.000+02:00 -76.55584 -76.55037 -18.84073 -18.83687 -18.82837 -18.81991 -18.81812 -18.80770 -18.80680 -18.78005 -18.77326 -18.74006 -14.07898 -14.04379 -14.00157 -10.03254 -10.03019 -10.01614 -10.01386 -10.00646 -9.99775 -9.98528 -9.95066 -9.93635 -6.52375 -6.51819 -4.74046 -4.74010 -4.73933 -4.73502 -4.73433 -4.73393 -1.02542 -1.01233 -0.99879 -0.99276 -0.97058 -0.96140 -0.95610 -0.94578 -0.91208 -0.90844 -0.90723 -0.88844 -0.82425 -0.76589 -0.75408 -0.72512 -0.67115 -0.63620 -0.62455 -0.61820 -0.59747 -0.58485 -0.57254 -0.54040 -0.52949 -0.52130 -0.51883 -0.51549 -0.50028 -0.49494 -0.49145 -0.47642 -0.46747 -0.45146 -0.43384 -0.42909 -0.42595 -0.41843 -0.41382 -0.40779 -0.40168 -0.39510 -0.38671 -0.37087 -0.36936 -0.36317 -0.35507 -0.35348 -0.34852 -0.34233 -0.33759 -0.32969 -0.32125 -0.31991 -0.31799 -0.30624 -0.30365 -0.29888 -0.29602 -0.27854 -0.27014 -0.26863 -0.26472 -0.26122 -0.23294 -0.23130 -0.22178 -0.21823 -0.11061 -0.08513 -0.06712 -0.04515 -0.03557 -0.02365 -0.01059 0.00117 0.01408 0.03003 0.03421 0.03733 0.05035 0.05651 0.05881 0.06501 0.06913 0.07271 0.07770 0.08568 0.08926 0.09241 0.09987 0.10486 0.10903 0.11542 0.12647 0.13754 0.14380 0.14802 0.15446 0.16074 0.16828 0.17847 0.18684 0.19783 0.20569 0.21401 0.21893 0.22760 0.23953 0.25336 0.25861 0.27230 0.27723 0.28222 0.28843 0.30304 0.31166 0.32111 0.32590 0.33070 0.33688 0.34618 0.35000 0.35509 0.36002 0.36395 0.37899 0.37902 0.38869 0.39071 0.39460 0.39603 0.40311 0.41542 0.41642 0.43122 0.44900 0.45458 0.46456 0.47375 0.48383 0.49528 0.49673 0.50637 0.51694 0.52523 0.53637 0.54263 0.55836 0.58251 0.58531 0.59724 0.60409 0.61149 0.62263 0.62830 0.63651 0.64631 0.66925 0.67569 0.67952 0.69358 0.70411 0.73599 0.74097 0.75448 0.76028 0.76721 0.77425 0.78461 0.79023 0.79193 0.80780 0.81326 0.82419 0.83884 0.84201 0.85084 0.86560 0.86759 0.88368 0.88923 0.90059 0.91382 0.91655 0.92981 0.94098 0.95030 0.96372 0.97093 0.97597 0.99284 1.00279 1.01535 1.04378 1.05851 1.06984 1.08403 1.09016 1.10684 1.11656 1.12908 1.16438 1.18903 1.19890 1.24929 1.27861 1.29522 1.34236 1.34539 1.38523 1.39824 1.45505 1.45586 1.47920 1.49689 1.51633 1.67140 1.68799 1.69910 1.77440 1.82010 4.54437 4.58232 4.60021 4.62629 4.66033 4.69990 6.04851 6.17041 22.29873 22.40003 22.42100 22.48515 22.49330 22.52637 22.57330 22.61951 22.66402 31.44373 31.46291 31.53733 41.36157 41.38944 41.39934 41.43154 41.44791 41.45261 41.51068 41.53502 41.54505 41.56521 166.37490 166.51722 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 P P O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.451163 1.428049 -0.304869 -0.543535 -0.604121 -0.278205 -0.768298 -0.651058 -0.577726 -0.648446 -0.683463 -0.545162 -0.216355 -0.042409 -0.619727 -0.132691 0.005308 -0.577557 0.015358 -0.372723 -0.082260 0.065069 -0.339966 0.188584 0.318043 0.250336 0.310421 0.262970 0.284410 0.263431 0.275519 0.397594 0.287406 0.234921 0.428281 0.321414 0.343782 0.411404 0.445108 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 P P O O O O O O O O O O N N N C C C C C C C C C 1.451163 1.428049 -0.304869 -0.145941 -0.604121 -0.278205 -0.768298 -0.222777 -0.577726 -0.237042 -0.238355 -0.545162 -0.216355 -0.042409 0.045469 0.185352 0.255644 -0.004166 0.299769 0.166227 0.205146 0.065069 -0.105045 0.188584 0.00000 3.36941116e+00 -1.67124299e+00 1.37211251e+00 2.86322803e+02 -8.28722643e+00 1.86321636e+02 1.20760774e+01 -9.56029739e+00 1.40043611e+02 -11.2875 -2.6884 -0.0015 -0.0014 -0.0008 4.8068 12.3397 20.5046 30.5442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0765 20.2624 30.4868 38.3320 48.7401 64.8983 81.6663 84.7924 103.9804 116.7691 124.0310 154.5560 173.8927 186.2309 202.9227 215.8598 219.2189 239.9119 253.7560 264.8483 286.8786 304.1648 310.1994 322.6129 325.5612 338.6368 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