Gaussian 09 GINC-KIMIK2032 CBGUSER 000003416 EM64L-G09RevD.01 12-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 406.13532199999975 0 1 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24193.inp" -scrdir="/scratch/" chk=000003416.chk nprocshared=4 mem=7GB #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 000003416 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 31 31 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 3 5 6 9 4 7 8 10 27 28 47 48 49 50 12 13 15 14 16 17 29 30 18 31 32 19 21 20 22 33 34 35 36 37 38 23 39 24 40 25 41 26 42 27 43 28 44 27 45 28 46 1.6192 1.6183 1.6174 1.5011 1.6191 1.6182 1.6174 1.5012 1.3607 1.3608 0.9809 0.9809 0.9809 0.9809 1.3571 1.5165 1.4821 1.5164 1.482 1.5233 1.0958 1.0976 1.5233 1.0978 1.0958 1.381 1.3813 1.3812 1.3812 1.095 1.0946 1.093 1.0929 1.095 1.0947 1.395 1.0865 1.3949 1.0865 1.3949 1.0864 1.3949 1.0865 1.3949 1.0866 1.3948 1.0865 1.3948 1.0841 1.3948 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 2 2 12 12 13 11 11 14 11 11 11 17 17 29 12 12 12 18 18 31 11 11 19 12 12 20 13 13 13 33 33 34 14 14 14 36 36 37 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 3 3 23 4 4 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 9 6 9 9 7 8 10 8 10 10 27 28 47 48 49 50 13 15 15 14 16 16 17 29 30 29 30 30 18 31 32 31 32 32 19 21 21 20 22 22 33 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 23 25 25 24 26 26 102.7634 104.1202 115.2655 102.9301 114.403 115.6879 102.7714 104.1243 115.259 102.9226 114.406 115.6877 125.2095 125.2177 118.8891 118.9167 118.8922 118.9206 124.2122 121.8437 113.9038 124.2165 121.8548 113.8896 112.2926 110.9544 110.3976 108.9811 109.0838 104.8469 112.2964 110.4032 110.9614 109.0841 108.974 104.8364 119.014 118.9835 122.0026 119.0113 118.9927 121.9959 109.8325 111.3739 112.2129 107.5065 107.6758 108.0545 112.212 109.8384 111.3727 107.6776 108.0465 107.509 119.0017 121.6117 119.3866 118.9989 121.612 119.3891 118.9957 121.675 119.3293 119.0013 121.6705 119.3282 119.9957 119.6803 120.324 120.0013 119.6786 120.3202 120.0039 117.3572 122.6385 119.9986 117.3558 122.6451 119.9844 120.0152 120.0004 119.9923 120.0038 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 6 9 3 6 9 3 5 9 7 8 10 4 8 10 4 7 10 1 1 2 2 13 13 15 15 12 12 12 15 15 15 12 12 13 13 11 11 11 16 16 16 11 11 14 14 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 27 27 28 28 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 27 27 27 47 47 47 48 48 48 28 28 28 49 49 49 50 50 50 23 25 24 26 14 16 14 16 17 29 30 17 29 30 19 21 19 21 18 31 32 18 31 32 20 22 20 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 39 23 39 25 41 25 41 24 40 24 40 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 3 25 3 25 4 26 4 26 3 23 3 23 4 24 4 24 174.8792 67.8078 -59.9975 173.2383 -78.7837 47.5533 -175.7848 77.2682 -48.2401 174.8746 67.8075 -59.9963 173.2246 -78.7929 47.5403 -175.7618 77.2837 -48.2226 179.9966 -0.0206 -179.9947 -0.0149 175.1261 -2.458 -2.4208 179.9951 90.0041 -32.2332 -148.0275 -92.2751 145.4875 29.6933 90.0031 -89.9743 -87.7781 92.2445 90.0017 -148.0229 -32.2341 -92.2425 29.7329 145.5217 89.9968 -89.9586 -87.8184 92.2262 -178.1287 62.8881 -58.3978 -54.7785 -173.7617 64.9524 59.1582 -59.825 178.8891 -58.3774 -178.1141 62.8967 178.8997 59.163 -59.8262 64.9791 -54.7576 -173.7468 -179.9751 0.0223 0.0016 179.9991 179.9747 -0.0063 -0.0021 -179.9831 -179.9662 0.0263 -0.0122 179.9802 179.9757 -0.0246 0.0217 -179.9786 -0.0005 179.9808 -179.998 -0.0167 -0.0009 179.9923 -179.9935 -0.0003 0.0013 -179.7525 179.9828 0.229 -0.0181 -179.7586 179.9822 0.2417 179.9826 -0.0002 0.0015 -179.9813 179.9839 0.004 -0.0093 -179.9891 -179.9831 -0.0003 -0.2427 179.7401 -179.9743 0.0056 -0.248 179.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 300 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 50 50 50 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= 24310 NPrTT= 121930 LenC2= 18048 LenP2D= 54421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.74D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00176 0.00244 0.00299 0.00442 0.00478 0.00549 0.00589 0.00714 0.00835 0.01516 0.01881 0.01929 0.02105 0.02118 0.02155 0.02157 0.02161 0.02167 0.02172 0.02178 0.02193 0.02201 0.02209 0.02246 0.02264 0.02269 0.02311 0.02344 0.02357 0.02749 0.03140 0.03169 0.03177 0.03761 0.04031 0.04193 0.05448 0.05539 0.05559 0.05568 0.05611 0.05625 0.09522 0.09549 0.10450 0.12477 0.12664 0.12949 0.12992 0.13059 0.13501 0.15279 0.15785 0.15837 0.15975 0.15998 0.15998 0.16000 0.16000 0.16001 0.16002 0.16006 0.16010 0.16012 0.16021 0.16043 0.16099 0.16187 0.16207 0.16267 0.17676 0.20738 0.21217 0.21786 0.21991 0.22011 0.22099 0.22309 0.22797 0.22989 0.23580 0.23703 0.24149 0.24261 0.24552 0.24942 0.25010 0.25114 0.25296 0.27635 0.28808 0.29934 0.30054 0.30278 0.30969 0.31700 0.33972 0.34044 0.34180 0.34216 0.34239 0.34264 0.34285 0.34345 0.34460 0.34495 0.35124 0.35197 0.35214 0.35233 0.35241 0.35275 0.35435 0.35501 0.36470 0.37011 0.38730 0.42454 0.42841 0.43400 0.44482 0.46359 0.46456 0.46505 0.46813 0.47471 0.47702 0.47813 0.47925 0.47995 0.48242 0.48584 0.48705 0.49388 0.51118 0.51215 0.51216 0.51242 0.52656 0.55020 0.55748 0.69990 0.76306 RFO step: Lambda=-4.48322882D-08. 1 2 3 0.00218778 0.00000295 0.00000000 0.00000242 0.00000005 0.00000005 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.25242 3.22926 3.22854 3.00128 3.25244 3.22887 3.22842 3.00132 2.70891 2.70877 1.87258 1.87291 1.87259 1.87291 2.60607 2.89094 2.83855 2.89062 2.83782 2.93153 2.08454 2.09678 2.93139 2.09655 2.08445 2.68886 2.68665 2.68916 2.68683 2.08889 2.08761 2.08901 2.08888 2.08885 2.08762 2.66351 2.07011 2.66345 2.07014 2.66771 2.06952 2.66747 2.06942 2.66228 2.06680 2.66232 2.06680 2.66620 2.06921 2.66629 2.06928 1.72975 1.77190 2.06736 1.75750 2.04329 2.03885 1.72927 1.77221 2.06754 1.75764 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0.00207 0.00223 0.00044 0.00026 0.00021 0.00016 -0.00002 -0.00007 -0.00170 -0.00172 -0.00143 -0.00145 0.00061 0.00058 0.00060 0.00049 0.00045 0.00047 0.00036 0.00033 0.00035 -0.00027 -0.00028 -0.00024 -0.00002 -0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00034 0.00026 0.00019 0.00010 -0.00036 -0.00058 -0.00020 -0.00042 -0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00025 0.00000 0.00023 0.00001 -0.00007 0.00009 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00010 0.00023 0.00013 0.00001 0.00001 -0.00022 -0.00022 -0.00055 -0.00021 -0.00047 -0.00013 -0.00022 0.00001 -0.00018 0.00005 0.00055 0.00020 0.00066 0.00031 0.00023 -0.00002 0.00023 -0.00001 0.00010 -0.00006 -0.00001 0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00023 0.00028 -0.00028 -0.00020 -0.00026 -0.00036 -0.00028 -0.00034 0.00035 0.00023 0.00043 0.00031 -0.00009 -0.00013 -0.00010 -0.00014 -0.00018 -0.00014 -0.00081 -0.00063 -0.00076 -0.00058 -0.00034 -0.00033 -0.00034 -0.00041 -0.00040 -0.00041 -0.00038 -0.00037 -0.00038 -0.00032 -0.00033 -0.00031 -0.00028 -0.00029 -0.00028 -0.00029 -0.00030 -0.00029 -0.00015 -0.00005 -0.00004 0.00007 0.00011 -0.00001 -0.00001 -0.00013 0.00017 0.00013 0.00000 -0.00005 -0.00010 -0.00006 0.00008 0.00011 0.00004 0.00009 -0.00007 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00006 -0.00009 0.00017 0.00002 -0.00010 0.00005 -0.00014 0.00002 0.00031 0.00001 0.00026 -0.00004 0.00010 0.00001 0.00011 0.00001 -0.00038 -0.00006 -0.00023 0.00009 -0.00004 0.00006 -0.00019 -0.00009 0.00003 -0.00009 -0.00001 -0.00010 0.00011 -0.00004 0.00001 -0.00009 -0.00004 0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00017 -0.00002 0.00014 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00007 0.00006 -0.00001 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0.00036 -0.00541 -0.00497 -0.00530 0.00236 0.00263 0.00242 -0.00107 -0.00110 0.00081 0.00066 -0.00022 0.00013 -0.00020 0.00015 -0.00005 0.00010 0.00019 -0.00007 0.00008 0.00017 0.00247 0.00250 0.00250 0.00254 0.00034 0.00013 0.00011 0.00002 -0.00020 -0.00022 -0.00251 -0.00235 -0.00219 -0.00203 0.00027 0.00025 0.00026 0.00007 0.00005 0.00006 -0.00003 -0.00004 -0.00004 -0.00058 -0.00061 -0.00055 -0.00031 -0.00034 -0.00028 -0.00032 -0.00035 -0.00029 0.00019 0.00021 0.00015 0.00017 -0.00025 -0.00059 -0.00021 -0.00055 0.00014 0.00008 -0.00001 -0.00007 -0.00008 0.00018 0.00007 0.00034 0.00005 0.00002 0.00002 0.00000 -0.00004 -0.00008 0.00003 -0.00001 0.00007 -0.00019 0.00041 0.00015 -0.00009 0.00006 -0.00035 -0.00021 -0.00024 -0.00020 -0.00021 -0.00017 -0.00011 0.00002 -0.00007 0.00006 0.00017 0.00014 0.00043 0.00040 0.00019 0.00004 0.00004 -0.00011 3.25244 3.22917 3.22853 3.00117 3.25255 3.22884 3.22844 3.00123 2.70888 2.70887 1.87257 1.87290 1.87258 1.87290 2.60610 2.89094 2.83838 2.89060 2.83795 2.93151 2.08452 2.09677 2.93139 2.09657 2.08446 2.68893 2.68671 2.68915 2.68679 2.08890 2.08761 2.08900 2.08889 2.08885 2.08762 2.66347 2.07010 2.66346 2.07016 2.66770 2.06950 2.66752 2.06944 2.66228 2.06680 2.66233 2.06680 2.66620 2.06921 2.66627 2.06927 1.72936 1.77240 2.06740 1.75741 2.04368 2.03841 1.72892 1.77274 2.06745 1.75752 2.04424 2.03779 2.15261 2.15245 2.00812 1.99711 2.00827 1.99699 2.15222 2.13397 1.99657 2.15083 2.13456 1.99742 1.98494 1.92513 1.89374 1.91556 1.88235 1.85711 1.98450 1.89405 1.92487 1.88281 1.91577 1.85686 2.10879 2.11903 2.05436 2.10981 2.11844 2.05394 1.93060 1.94103 1.94063 1.88534 1.88364 1.88032 1.94010 1.93068 1.94108 1.88395 1.88029 1.88549 2.11982 2.08835 2.07457 2.11976 2.08903 2.07394 2.12679 2.07890 2.07722 2.12727 2.07833 2.07731 2.07687 2.12365 2.08266 2.07723 2.12340 2.08255 2.06792 2.10922 2.10604 2.06785 2.10869 2.10663 2.01852 2.14260 2.12029 2.01792 2.14356 2.11998 -3.09247 1.39353 -0.86403 1.32522 3.13484 -0.91913 -2.82255 1.68583 -0.54683 -3.09646 1.38946 -0.86760 1.32518 3.13508 -0.91925 -2.81175 1.69698 -0.53610 -2.49090 0.71393 -2.50338 0.70053 3.00332 -0.10741 -0.10555 3.06690 2.01496 -0.14571 -2.17360 -1.15701 2.96551 0.93762 2.16963 -1.02103 -0.94194 2.15059 2.01495 -2.17309 -0.14547 -1.15530 0.93985 2.96748 2.18240 -1.00832 -0.93084 2.16163 3.09721 1.00214 -1.09331 -1.02013 -3.11520 1.07254 0.99616 -1.09892 3.08882 -1.09115 3.09927 1.00393 3.09054 0.99778 -1.09756 1.07419 -1.01856 -3.11391 3.11929 -0.05484 0.02499 3.13405 -3.10108 0.01490 -0.00708 3.10890 3.11993 -0.05440 0.02570 3.13456 -3.10172 0.01442 -0.00774 3.10840 -0.02421 3.11511 -3.13352 0.00580 -0.02414 3.11490 -3.13328 0.00576 -0.01103 3.12605 -3.12703 0.01005 -0.01120 3.12530 -3.12736 0.00915 -3.07411 0.00512 0.06970 -3.13425 -3.07602 0.00418 0.06807 -3.13492 3.08687 0.01213 -0.05022 -3.12496 3.08884 0.01313 -0.04767 -3.12339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.008655 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448289e-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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 3 5 6 9 4 7 8 10 27 28 47 48 49 50 12 13 15 14 16 17 29 30 18 31 32 19 21 20 22 33 34 35 36 37 38 23 39 24 40 25 41 26 42 27 43 28 44 27 45 28 46 1.7211 1.7089 1.7085 1.5882 1.7211 1.7086 1.7084 1.5882 1.4335 1.4334 0.9909 0.9911 0.9909 0.9911 1.3791 1.5298 1.5021 1.5297 1.5017 1.5513 1.1031 1.1096 1.5512 1.1094 1.103 1.4229 1.4217 1.423 1.4218 1.1054 1.1047 1.1055 1.1054 1.1054 1.1047 1.4095 1.0955 1.4094 1.0955 1.4117 1.0951 1.4116 1.0951 1.4088 1.0937 1.4088 1.0937 1.4109 1.095 1.4109 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 2 2 12 12 13 11 11 14 11 11 11 17 17 29 12 12 12 18 18 31 11 11 19 12 12 20 13 13 13 33 33 34 14 14 14 36 36 37 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 3 3 23 4 4 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 9 6 9 9 7 8 10 8 10 10 27 28 47 48 49 50 13 15 15 14 16 16 17 29 30 29 30 30 18 31 32 31 32 32 19 21 21 20 22 22 33 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 23 25 25 24 26 26 99.1074 101.5223 118.4508 100.6976 117.0716 116.8175 99.0797 101.5404 118.4612 100.7053 117.1017 116.7793 123.3195 123.3252 115.0474 114.433 115.0578 114.4248 123.3418 122.259 114.3755 123.2087 122.3146 114.456 113.7289 110.3087 108.4927 109.7558 107.8455 106.4106 113.6943 108.5342 110.2814 107.8843 109.7636 106.3869 120.8228 121.4042 117.7158 120.8856 121.3806 117.6762 110.6135 111.2118 111.1932 108.0229 107.9244 107.7338 111.1534 110.6217 111.2175 107.9431 107.7337 108.0315 121.4516 119.6506 118.8722 121.4563 119.6955 118.8224 121.8508 119.1118 119.0219 121.8867 119.0792 119.018 118.9939 121.6787 119.3273 119.0187 121.6597 119.3214 118.4822 120.8529 120.6644 118.4812 120.818 120.7001 115.6549 122.7557 121.4874 115.6173 122.8216 121.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 6 9 3 6 9 3 5 9 7 8 10 4 8 10 4 7 10 1 1 2 2 13 13 15 15 12 12 12 15 15 15 12 12 13 13 11 11 11 16 16 16 11 11 14 14 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 27 27 28 28 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 27 27 27 47 47 47 48 48 48 28 28 28 49 49 49 50 50 50 23 25 24 26 14 16 14 16 17 29 30 17 29 30 19 21 19 21 18 31 32 18 31 32 20 22 20 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 39 23 39 25 41 25 41 24 40 24 40 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 3 25 3 25 4 26 4 26 3 23 3 23 4 24 4 -177.2011 79.823 -49.5329 76.2505 179.9106 -52.3425 -161.8795 96.4134 -31.4998 -177.422 79.5971 -49.7307 76.2377 179.9117 -52.3655 -161.237 97.0788 -30.8551 -142.6564 40.9684 -143.4793 40.0992 172.0904 -6.1617 -6.0361 175.7117 115.4518 -8.354 -124.5486 -66.2875 169.9067 53.7121 124.1691 -58.6442 -54.1127 123.074 115.4283 -124.5161 -8.341 -66.1944 53.8612 170.0363 125.1861 -57.6381 -53.2074 123.9684 177.4418 57.404 -62.6567 -58.4531 -178.4909 61.4484 57.077 -62.9608 176.9785 -62.4852 177.6103 57.5526 177.0924 57.188 -62.8698 61.5648 -58.3396 -178.3974 178.7109 -3.154 1.4232 179.5583 -177.6646 0.8875 -0.3936 178.1585 178.7504 -3.1211 1.4728 179.6013 -177.7107 0.8155 -0.4475 178.0788 -1.3898 178.4817 -179.539 0.3325 -1.3811 178.4752 -179.5255 0.3308 -0.6359 179.1203 -179.1893 0.5669 -0.6369 179.0634 -179.164 0.5363 -176.1201 0.3052 4.0053 -179.5694 -176.2364 0.2381 3.9039 -179.6216 176.8549 0.6869 -2.9018 -179.0698 176.9666 0.7499 -2.7341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.13532199999975 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.840434 0.000000 1.619193 12.978002 0.000000 12.978005 1.619102 11.980913 0.000000 1.618296 15.328601 2.529518 14.402392 0.000000 1.617428 13.554890 2.552581 12.760933 2.531075 0.000000 15.328599 1.618224 14.402398 2.529532 16.795928 15.086512 0.000000 13.555087 1.617422 12.761132 2.552576 15.086723 13.393537 2.530881 0.000000 1.501053 13.835529 2.636225 13.078968 2.622834 2.640838 15.332010 13.381707 0.000000 13.835333 1.501185 13.078787 2.636162 15.331825 13.381303 2.622926 2.640940 13.872242 0.000000 6.671015 7.463439 5.604791 6.424871 8.061395 6.746582 8.831441 7.280172 6.838097 7.772090 0.000000 7.463319 6.671054 6.424722 5.604842 8.831319 7.279969 8.061444 6.746692 7.772049 6.838062 1.357086 0.000000 7.415318 7.240020 6.372362 6.245089 8.810749 7.731717 8.509928 6.788189 7.338810 7.791225 1.516498 2.540812 0.000000 7.239760 7.415032 6.244907 6.372193 8.509746 6.787773 8.810551 7.731472 7.790943 7.338334 2.540818 1.516448 3.956995 0.000000 5.226624 8.910884 4.122641 7.887497 6.586583 5.393967 10.301139 8.714301 5.488310 9.141052 1.482150 2.482116 2.513576 2.992280 0.000000 8.910675 5.226758 7.887283 4.122818 10.300925 8.713936 6.586753 5.394191 9.140976 5.488323 2.482138 1.482024 2.992404 2.513226 3.856603 0.000000 7.688921 7.068644 6.919391 6.383883 9.191075 7.971713 8.406057 6.348678 7.350518 7.558654 2.524451 3.378000 1.523311 4.760411 3.352143 3.614418 0.000000 7.068884 7.688052 6.384251 6.918687 8.406460 6.348830 9.190270 7.970852 7.558738 7.349429 3.378055 2.524468 4.760485 1.523315 3.614601 3.351542 5.157753 0.000000 5.064469 9.808815 3.658213 8.635722 6.183363 5.419866 11.110175 9.695708 5.559638 10.115858 2.467707 3.318593 3.302157 3.585398 1.381027 4.659529 4.422339 4.465190 0.000000 9.808745 5.064532 8.635612 3.658316 11.110070 9.695504 6.183474 5.419999 10.115913 5.559666 3.318682 2.467721 3.585265 3.302243 4.659610 1.381211 4.464717 4.422186 5.150712 0.000000 4.388417 9.476605 3.658339 8.634926 5.900231 4.446823 10.954214 9.186621 4.483250 9.565642 2.467516 3.318126 3.341212 3.620341 1.381256 4.658971 3.620987 3.671878 2.415977 5.688603 0.000000 9.476493 4.388481 8.634814 3.658384 10.954118 9.186372 5.900274 4.446944 9.565665 4.483242 3.318160 2.467506 3.620606 3.340798 4.659061 1.381236 3.671832 3.620149 5.688561 2.416043 5.149359 0.000000 3.918634 11.153424 2.386352 10.007898 4.876760 4.449528 12.481218 11.021616 4.596931 11.401734 3.746808 4.578036 4.535317 4.591830 2.391897 5.982581 5.478838 5.231834 1.394953 6.517646 2.789782 6.950296 0.000000 11.153335 3.918637 10.007785 2.386430 12.481102 11.021367 4.876855 4.449570 11.401783 4.596923 4.578084 3.746774 4.591706 4.535289 5.982659 2.392014 5.231229 5.478448 6.517653 1.394946 6.950305 2.789755 7.894393 0.000000 2.994262 10.862313 2.386622 10.007110 4.512470 3.193441 12.342492 10.576442 3.212828 10.916422 3.746582 4.577597 4.563738 4.619078 2.391934 5.982045 4.855022 4.573410 2.789716 6.950449 1.394853 6.516244 2.415977 8.255105 0.000000 10.862312 2.994251 10.007110 2.386587 12.342497 10.576257 4.512440 3.193561 10.916596 3.212708 4.577759 3.746639 4.619468 4.563379 5.982268 2.392050 4.573398 4.854135 6.950531 2.789809 6.516369 1.394928 8.255209 2.415949 7.893038 0.000000 2.648422 11.631253 1.360748 10.627339 3.853223 3.195272 13.047222 11.419360 3.292110 11.765071 4.244043 5.092021 5.052768 5.032392 2.761893 6.544276 5.658982 5.278312 2.416048 7.305395 2.415961 7.304561 1.394920 8.669164 1.394804 8.668481 0.000000 11.631172 2.648517 10.627237 1.360840 13.047124 11.419100 3.853343 3.195454 11.765168 3.292166 5.092084 4.244002 5.032499 5.052506 6.544389 2.761979 5.277948 5.658271 7.305383 2.416015 7.304601 2.415985 8.669160 1.394810 8.668399 1.394831 9.275763 0.000000 8.430213 6.545313 7.308775 5.442939 9.786108 8.725554 7.704560 6.145594 8.406647 7.246885 2.165404 2.738639 1.095752 4.215077 3.385711 2.691373 2.146385 5.186912 3.986694 2.914860 4.353694 3.399215 5.305899 3.759374 5.586811 4.146339 5.984278 4.298894 0.000000 7.079523 8.209816 5.962764 7.164426 8.386017 7.614106 9.408517 7.708824 6.970734 8.834612 2.159809 3.370958 1.097602 4.648804 2.592418 3.978052 2.149075 5.522930 3.020473 4.394868 3.460925 4.707616 4.116089 5.421374 4.449295 5.677965 4.720008 5.987735 1.738321 0.000000 8.209469 7.079470 7.164106 5.962792 9.408181 7.708297 8.386050 7.614137 8.834324 6.970483 3.371122 2.159951 4.648927 1.097757 3.977969 2.592329 5.523011 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11.934181 6.379174 11.483915 5.301640 13.293253 4.987314 12.889668 4.324839 13.715469 10.357439 9.072648 9.974698 8.227989 9.744830 8.051511 9.499620 9.062278 9.712524 10.682470 7.443541 11.742238 7.056211 10.902155 5.220893 14.101480 4.664303 13.405499 0.000000 2.302588 15.107303 3.551509 13.830325 3.147145 0.991102 16.429394 15.326576 2.946026 15.158098 7.817509 8.176366 8.976955 7.358275 6.458088 9.647397 9.386519 7.766634 6.143108 10.294084 5.770586 10.579917 5.090512 11.690334 4.644185 11.945525 4.230898 12.434457 9.893972 8.865447 7.794293 6.276434 10.292271 8.652646 9.740900 7.550221 7.446523 8.869981 6.938749 9.815358 6.366558 10.327053 5.199914 12.291782 4.437268 12.696622 4.054589 0.000000 16.085373 2.309897 15.144455 2.954340 17.617997 16.251407 0.990931 3.552310 15.795668 3.063996 9.462851 8.604304 9.222748 9.275229 10.927043 7.117854 9.647942 9.082462 11.933670 6.620746 11.487446 6.384004 13.293321 5.297878 12.893500 4.992868 13.717232 4.325099 8.233680 9.981263 9.081458 10.362303 9.721879 10.685546 9.064260 9.500722 9.754776 8.058384 11.738693 7.438553 10.907599 7.063349 14.100471 5.213346 13.411575 4.674426 17.849613 16.612657 0.000000 15.092532 2.302438 13.814352 3.550201 16.413751 15.317239 3.152575 0.991102 15.141437 2.942517 8.161754 7.804654 7.345386 8.967855 9.633123 6.447324 7.752584 9.377769 10.281148 6.144278 10.563416 5.749077 11.676960 5.096537 11.928894 4.622393 12.418861 4.224662 6.263597 7.785147 8.861394 9.883213 7.436619 8.856147 7.531660 9.725713 10.287398 8.646667 9.803397 6.945526 10.309781 6.338059 12.279768 5.217510 12.679727 4.406580 16.594232 15.888788 4.059433 0.000000 0.5260098 0.0405572 0.0395441 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= 287 289 293 294 296 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 121930 LenC2= 17736 LenP2D= 53038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.55D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 286 287 289 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1980.47980302342 -1980.30340681029 0.176396213128 -1980.99410694817 -0.690700137886 -1979.24198926202 1.752117686152 -1981.41403132958 -2.172042067557 -1981.51535815794 -0.101326828359 -1981.52501398737 -0.009655829428 -1981.52644334386 -0.001429356495 -1981.52651425248 -0.000070908618 -1981.52652190524 -0.000007652762 -1981.52643368636 0.000088218881 -1981.52644619062 -0.000012504262 -1981.52644499686 0.000001193759 -1981.52644640676 -0.000001409895 -1981.52644641946 -0.000000012706 -1981.52644642188 -0.000000002415 -1981.52644642201 -0.000000000131 -1981.52644642207 -0.000000000065 -1981.52644642 18 1.976160982301e+03 -1.045655342383e+04 3.601461123022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -5.49006415e-04 -3.56775174e-02 -1.25625588e+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 40 41 42 43 44 45 46 47 48 49 50 15 15 8 8 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 1 1 1 1 1 1 -0.007244238 -0.001612171 0.009722429 0.007197091 0.002018596 0.009488665 -0.025688143 -0.010576051 0.045325029 0.025605393 0.013110121 0.044724661 -0.042074547 -0.008400801 0.032243781 0.019848506 -0.052230030 -0.017823967 0.042129574 0.010215835 0.031732207 -0.019844692 0.051177506 -0.020765876 0.003136053 0.066707672 -0.059926455 -0.003099864 -0.069848535 -0.056009427 0.001789865 0.005758325 0.007367137 -0.001846942 -0.005440171 0.007655793 0.006072474 -0.002628834 0.003353074 -0.006049106 0.002841686 0.003328778 0.040045769 -0.001816279 -0.002016997 -0.039857348 0.001717241 -0.001914961 -0.000089454 0.008291490 -0.006320071 0.000122663 -0.008618559 -0.005782089 -0.015575816 0.000477988 0.013054603 0.015488013 0.000246402 0.012907402 -0.015080323 -0.001214368 -0.012565197 0.015111329 0.000515441 -0.012646276 -0.012152117 -0.000101526 0.016015508 0.012134584 0.000966250 0.016043744 0.005441133 0.000041200 -0.014407505 -0.005549552 -0.000822692 -0.014366068 0.032477541 0.002720808 -0.006863931 -0.032352395 -0.003108964 -0.006849149 0.007865725 -0.002311731 0.002132576 -0.006774316 0.001320457 0.001771254 0.006718473 -0.001157503 0.001793064 -0.007829602 0.002422112 0.001983762 0.002326627 0.007338903 -0.001447834 -0.006100103 -0.000157371 -0.003960719 0.004790629 -0.004567042 -0.001997682 -0.004823208 0.004413253 -0.002316474 -0.002327727 -0.007420036 -0.001037596 0.006090703 -0.000144983 -0.003989663 0.004027238 0.000253477 0.003478608 -0.004048746 -0.000053087 0.003469987 0.004279405 0.000106934 -0.003118262 -0.004255292 -0.000165968 -0.003085546 -0.005695152 -0.000590209 0.003260162 0.005716849 0.000791782 0.003279564 -0.006328621 0.000098441 -0.004456558 0.006299228 -0.000347969 -0.004422219 -0.002278533 0.003493565 0.000444773 0.002061498 -0.002451967 -0.003521566 0.002272000 -0.003470931 0.000649874 -0.002082523 0.002212293 -0.003614345 0.069848535 0.017214742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1981.61453490362 -1981.61457715002 -0.000042246395 -1981.61458950828 -0.000012358259 -1981.61459025236 -0.000000744081 -1981.61459116084 -0.000000908477 -1981.61459646195 -0.000005301115 -1981.61459754444 -0.000001082494 -1981.61459756014 -0.000000015700 -1981.61459756115 -0.000000001006 -1981.61459756115 -0.000000000004 -1981.61459756129 -0.000000000136 -1981.61459756 11 1.973266250594e+03 -1.026525336553e+04 3.507667995858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. (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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74226 1.22733 0.95358 1.02798 1.05683 0.19500 1.82851 1.82920 1.83058 0.16586 0.16573 0.16497 0.54050 0.54611 0.57006 0.31605 0.29574 0.20683 0.74225 1.22733 0.95358 1.02798 1.05671 0.19516 1.82851 1.82909 1.83070 0.16586 0.16580 0.16490 0.54053 0.54422 0.57208 0.31613 0.30168 0.20042 1.13238 0.85936 0.93747 0.95439 1.00477 1.12182 1.29333 0.28094 0.44815 0.51242 1.13238 0.85936 0.93746 0.95440 1.00470 1.12874 1.28651 0.28116 0.45199 0.50798 1.13238 0.85947 0.94270 0.94691 1.09020 1.17369 1.17272 0.44027 0.43828 0.44663 1.13238 0.85947 0.94276 0.94761 1.28938 1.04529 1.10120 0.54966 0.30461 0.46961 1.13238 0.85947 0.94270 0.94696 1.08996 1.16155 1.18515 0.43953 0.42598 0.45955 1.13238 0.85947 0.94274 0.94767 1.29089 1.03383 1.11119 0.55116 0.29692 0.47563 1.13275 0.85902 0.96906 1.00304 1.18241 1.12653 0.99717 0.48643 0.45671 0.37461 1.13275 0.85902 0.96903 1.00311 1.18282 1.13960 0.98372 0.48684 0.46546 0.36566 1.17441 0.81383 0.74522 0.48671 0.88140 0.90784 0.77912 -0.09921 -0.10087 0.25616 1.17441 0.81383 0.74535 0.48542 0.88154 0.90754 0.77945 -0.10017 -0.10043 0.25489 1.17426 0.81413 0.71886 0.70826 0.93038 0.86065 0.87934 0.20278 0.12477 0.12272 1.17426 0.81413 0.71883 0.70833 0.93021 0.85902 0.88137 0.20263 0.11913 0.12755 1.17437 0.81385 0.74955 0.48428 0.91224 0.81278 0.86875 -0.12693 0.10349 -0.12687 1.17437 0.81385 0.74956 0.48373 0.91221 0.80704 0.87472 -0.12607 0.12348 -0.14854 1.17427 0.81434 0.72580 0.68744 0.92544 0.90123 0.87137 0.23180 0.20208 0.15397 1.17427 0.81434 0.72580 0.68743 0.92542 0.89755 0.87514 0.23152 0.19653 0.15988 1.17439 0.81400 0.75142 0.56104 0.91585 0.81105 0.88350 0.06963 0.21785 0.19312 1.17439 0.81400 0.75139 0.56125 0.91593 0.80392 0.89056 0.06998 0.22090 0.18977 1.17440 0.81392 0.75223 0.56503 0.91821 0.80600 0.88282 0.06512 0.22274 0.17198 1.17440 0.81392 0.75225 0.56521 0.91835 0.79878 0.88998 0.06482 0.22594 0.16882 1.17436 0.81406 0.75054 0.55799 0.92750 0.82051 0.87614 0.09719 0.21208 0.14981 1.17436 0.81406 0.75046 0.55810 0.92741 0.81451 0.88238 0.09712 0.21646 0.14557 1.17434 0.81405 0.74840 0.55513 0.92391 0.82392 0.88434 0.06204 0.21799 0.15535 1.17434 0.81405 0.74823 0.55567 0.92403 0.81768 0.89082 0.06203 0.22354 0.14986 1.17448 0.81402 0.77217 0.33921 0.71249 0.87963 0.92785 -0.05608 0.13564 -0.05390 1.17448 0.81402 0.77225 0.33882 0.71252 0.87402 0.93339 -0.05610 0.14752 -0.06493 0.51412 0.24000 0.51424 0.27040 0.51433 0.27107 0.51412 0.24033 0.51126 0.26886 0.51034 0.25775 0.51214 0.27568 0.51211 0.27537 0.51128 0.26893 0.51034 0.25788 0.51604 0.24415 0.51607 0.24465 0.51547 0.23900 0.51558 0.23862 0.51059 0.22986 0.51060 0.22996 0.50693 0.20458 0.50690 0.20435 0.46737 0.13094 0.46674 0.13003 0.46733 0.13089 0.46673 0.13002 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 41 42 43 44 45 46 47 48 49 50 P P O O 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 H H H H H H 1.336882 1.337072 -0.545033 -0.544666 -0.643252 -0.641970 -0.643238 -0.641872 -0.587728 -0.588005 0.155396 0.158185 -0.536152 -0.535465 0.334501 0.335660 -0.687740 -0.687881 -0.391839 -0.392098 -0.372465 -0.372457 -0.380177 -0.380437 -0.359480 -0.360270 0.354497 0.353999 0.245880 0.215353 0.214600 0.245557 0.219879 0.231904 0.212182 0.212524 0.219793 0.231775 0.239807 0.239287 0.245526 0.245801 0.259558 0.259438 0.288487 0.288744 0.401691 0.403226 0.401773 0.403247 0.00000 -5.44099454e-03 5.74863655e-03 1.11283528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0138 0.0146 0.2829 0.2836 -173.8486 -165.6726 -185.0603 -1.2555 0.0356 -0.6868 1.0119 9.1879 -10.1998 -1.2555 0.0356 -0.6868 -1.9327 4.3991 70.8638 5.2599 -3.9357 -85.5951 -5.9306 -0.6067 48.2000 77.9989 -26349.0002 -1828.9456 -1056.3825 -710.2103 7.2731 -190.0577 9.9237 21.4283 14.0866 -4193.7842 -5251.8975 -504.6596 -34.9942 -21.7889 -395.1989 0 -1981.6145976 8.676E-9 1.121E-5 0.7523258,6.8309611,-7.583287,-0.933412,0.0264555,-0.510636 C01 [X(C18H22O8P2)] -0.005441 0.0057486 0.1112835 @ -0.000000891 0.000021834 -0.000010686 0.000008656 -0.000003439 -0.000001051 -0.000013865 -0.000016994 0.000014625 0.000031693 -0.000013771 -0.000016157 0.000015829 0.000004712 0.000004449 -0.000013361 -0.000017836 -0.000015184 -0.000003142 0.000002609 -0.000002277 -0.000016107 0.000025822 -0.000019420 -0.000006807 -0.000004380 0.000020083 0.000000087 0.000000220 0.000023044 -0.000045226 0.000025562 0.000005843 -0.000022163 -0.000007709 0.000004444 0.000012866 -0.000009561 0.000011033 0.000009804 -0.000000604 -0.000015051 0.000055761 -0.000007168 -0.000000078 0.000024528 0.000000729 -0.000002648 0.000002852 -0.000002357 -0.000005754 -0.000003559 -0.000001257 0.000003777 -0.000016173 0.000006622 -0.000004623 0.000001607 0.000005309 0.000010640 -0.000019491 -0.000013856 0.000004425 -0.000008376 -0.000008639 -0.000004403 0.000003053 0.000007607 -0.000006552 0.000002835 0.000004881 0.000001633 0.000008046 -0.000014194 0.000003722 0.000012877 -0.000001337 -0.000008856 0.000004496 0.000015567 -0.000010330 -0.000037676 -0.000003172 0.000011675 -0.000003950 -0.000004120 -0.000001772 0.000005939 0.000004401 -0.000000759 0.000002571 0.000001055 -0.000000645 -0.000003706 0.000002291 -0.000001422 -0.000001105 0.000001483 -0.000002639 0.000000473 -0.000001795 -0.000000647 0.000002925 0.000001006 -0.000000166 -0.000001687 -0.000006785 0.000001136 0.000002003 -0.000002093 0.000002765 0.000000595 0.000001945 0.000001513 -0.000003763 0.000003583 -0.000001080 -0.000004208 0.000001701 0.000000050 -0.000003385 0.000006560 -0.000003184 -0.000003329 0.000001845 0.000001663 0.000002473 0.000003598 -0.000000492 0.000000280 0.000001089 0.000001261 0.000001568 0.000004950 -0.000005403 0.000001040 -0.000005548 0.000000898 0.000000628 0.000000606 -0.000005661 0.000009144 0.000003486 0.000005109 -0.000004109 -0.000007537 0.000002611 0.000011450 -0.000006921 0.000010541 406.13532199999975 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000003416 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H22O8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.13532199999975 0 1 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25918.inp" -scrdir="/scratch/" chk=000003416-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 000003416 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 31 31 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000036 0.083782 0.023822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.939617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2802.7044997774 340 784 340 112 112 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 406.13532199999975 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.424923 0.000000 1.721106 13.340060 0.000000 13.340812 1.721118 12.359532 0.000000 1.708851 15.878519 2.610257 14.859990 0.000000 1.708467 14.647564 2.656270 13.433173 2.631142 0.000000 15.879056 1.708646 14.859333 2.609574 17.376803 16.023395 0.000000 14.642515 1.708407 13.427133 2.656576 16.017983 14.796220 2.631084 0.000000 1.588206 14.268411 2.844130 13.178381 2.812984 2.808837 15.683285 14.668645 0.000000 14.270732 1.588229 13.180376 2.844312 15.684622 14.675893 2.813277 2.808228 14.020946 0.000000 6.942274 7.600800 5.765840 6.645333 8.331526 7.213585 9.117728 7.703117 7.085641 7.595565 0.000000 7.601445 6.942056 6.645105 5.766161 9.118535 7.708496 8.331274 7.208799 7.593698 7.088005 1.379072 0.000000 7.879695 7.149962 6.498449 6.499505 9.099248 8.276491 8.771470 7.044521 8.125290 7.043581 1.529819 2.561510 0.000000 7.147255 7.882320 6.495578 6.501770 8.769254 7.047164 9.102469 8.274857 7.038255 8.129692 2.559763 1.529653 3.982578 0.000000 5.465602 9.093056 4.265323 8.117882 6.831007 5.801287 10.606700 9.195520 5.711178 9.034109 1.502097 2.523776 2.548220 3.021587 0.000000 9.093322 5.466139 8.117536 4.265953 10.607134 9.200440 6.831173 5.797695 9.031777 5.714450 2.524104 1.501707 3.025784 2.548907 3.916771 0.000000 7.959947 7.568719 6.565006 7.167525 9.071744 8.659379 9.251230 7.592045 8.074278 7.133178 2.580093 3.637373 1.551299 4.988254 3.165624 4.046613 0.000000 7.566477 7.962040 7.164342 6.567176 9.248964 7.595300 9.075336 8.657474 7.128255 8.077895 3.635234 2.579382 4.988161 1.551223 4.042500 3.165107 5.683196 0.000000 5.142822 10.000536 3.704966 9.069117 6.291560 5.352795 11.528951 9.892916 5.776540 10.014786 2.543845 3.641189 3.103663 4.090736 1.422885 4.961017 3.768261 5.289253 0.000000 10.000896 5.145613 9.071520 3.704780 11.531400 9.897963 6.290842 5.358334 10.009581 5.780905 3.647945 2.544430 4.106325 3.099066 4.965667 1.423044 5.302064 3.755584 5.832703 0.000000 4.659490 9.795826 3.762739 8.787089 6.143024 5.214441 11.276030 10.104789 4.583916 9.613584 2.550122 3.199083 3.677123 3.254062 1.421715 4.607103 3.883417 3.787135 2.434658 5.736005 0.000000 9.796703 4.656727 8.784787 3.763088 11.275100 10.110502 6.143115 5.202013 9.614677 4.584427 3.192708 2.549569 3.244747 3.683547 4.603020 1.421812 3.779586 3.895366 5.729119 2.434367 5.154303 0.000000 3.939344 11.383424 2.405908 10.436693 4.944327 4.211096 12.912121 11.299274 4.813262 11.352958 3.844985 4.870126 4.431508 5.050551 2.470643 6.268577 4.838085 6.108624 1.409471 7.140215 2.820263 7.025846 0.000000 11.383656 3.942978 10.438640 2.405361 12.914166 11.304424 4.943397 4.220244 11.347854 4.817423 4.875056 3.845277 5.064012 4.429313 6.272215 2.470810 6.120039 4.828737 7.140264 1.409438 7.031146 2.819702 8.479975 0.000000 3.282259 11.204081 2.496822 10.194856 4.752941 4.045491 12.687661 11.488858 3.274296 10.996243 3.853899 4.554536 4.853406 4.408188 2.476365 5.996444 4.921809 4.865863 2.829100 7.070064 1.411690 6.563500 2.460035 8.395498 0.000000 11.204720 3.278498 10.192625 2.497580 12.686586 11.494626 4.753346 4.031674 10.996665 3.273409 4.549851 3.853574 4.402013 4.859479 5.993174 2.476770 4.860025 4.932118 7.064433 2.829114 6.563081 1.411562 8.391005 2.459786 7.971614 0.000000 2.779858 11.913460 1.433496 10.926833 4.005286 3.413211 13.427461 12.013647 3.445995 11.780788 4.336643 5.222288 5.138939 5.166478 2.834994 6.688151 5.312763 5.915086 2.428244 7.662404 2.425522 7.363684 1.408818 9.020124 1.410893 8.770235 0.000000 11.914203 2.779878 10.926942 1.433419 13.428194 12.019524 4.004698 3.411329 11.778742 3.447573 5.222721 4.336964 5.170861 5.141797 6.688631 2.835681 5.918805 5.314199 7.660003 2.428541 7.366261 2.425440 9.018234 1.408837 8.772646 1.410941 9.494389 0.000000 8.908411 6.119223 7.561022 5.519709 10.165529 9.228135 7.737557 5.948927 9.117863 6.103631 2.174525 2.677972 1.103090 4.192284 3.484736 2.558255 2.186359 5.148932 4.075470 3.475374 4.588429 2.634410 5.447978 4.223141 5.845479 3.574349 6.183592 4.249000 0.000000 7.781604 7.848201 6.281019 7.226175 8.876247 8.096525 9.454876 7.529416 8.240423 7.837439 2.155988 3.282958 1.109567 4.565675 2.744730 3.847688 2.166250 5.760045 2.747854 4.714133 4.052898 4.239320 4.041834 5.690915 5.029027 5.316446 5.003386 5.935839 1.771870 0.000000 7.842480 7.788248 7.219419 6.288492 9.450144 7.528419 8.883185 8.099160 7.829302 8.248600 3.281827 2.156296 4.567065 1.109449 3.842942 2.747578 5.761492 2.166609 4.694561 2.745514 4.248608 4.061402 5.672868 4.042988 5.322167 5.038444 5.928964 5.010136 4.599813 5.032854 0.000000 6.115258 8.910167 5.513851 7.564032 7.734263 5.951291 10.168164 9.225548 6.096918 9.120935 2.674693 2.173996 4.189378 1.103042 2.551345 3.484937 5.145643 2.186358 3.455341 4.073869 2.644204 4.591798 4.205488 5.447686 3.580419 5.849155 4.242277 6.186044 4.639099 4.595016 1.771464 0.000000 8.794556 7.549724 7.314415 7.375224 9.789156 9.519602 9.255732 7.411838 8.987722 7.053277 3.529933 4.554434 2.199058 5.976672 4.140294 4.753898 1.105395 6.710937 4.512790 5.897593 4.933630 4.349807 5.544898 6.555665 5.886968 5.208200 6.138582 6.244002 2.525027 2.489733 6.670058 6.166682 0.000000 7.070419 8.642926 5.653762 8.185196 8.099526 7.894484 10.317387 8.692327 7.212031 8.179455 2.838227 4.060988 2.206138 5.210729 2.857863 4.779809 1.104714 5.890585 3.314762 6.067783 3.373530 4.654697 4.139536 7.012768 4.177055 5.831506 4.494943 6.896532 3.110684 2.536929 6.076884 5.147273 1.788275 0.000000 8.325300 7.095289 7.075928 6.723278 9.522211 9.086758 8.758941 7.349595 8.231206 6.514019 2.878340 3.618197 2.206463 4.922098 3.604538 3.837042 1.105456 5.328267 4.503324 5.182924 4.033073 3.263856 5.547357 5.895229 5.161579 4.297922 5.808695 5.512840 2.552899 3.098472 5.757981 5.224639 1.787758 1.785042 0.000000 7.096925 8.321810 6.723170 7.072803 8.759749 7.357173 9.520758 9.079174 6.513411 8.229016 3.613864 2.875566 4.918487 2.205842 3.832695 3.600462 5.324494 1.105389 5.173786 4.489153 3.269184 4.040090 5.888191 5.534860 4.303670 5.166263 5.511683 5.805025 5.223744 5.753310 3.098321 2.553044 6.388287 5.407330 4.872226 0.000000 7.542479 8.800073 7.367406 7.320359 9.248794 7.410647 9.796849 9.521364 7.042831 8.993842 4.551545 3.529470 5.975839 2.199079 4.747322 4.141298 6.709438 1.105372 5.879994 4.501715 4.356011 4.947272 6.538434 5.537629 5.212058 5.900436 6.235922 6.143225 6.170108 6.667568 2.491047 2.524451 7.754013 6.838779 6.390876 1.787899 0.000000 8.641865 7.074070 8.183737 5.656406 10.316324 8.695729 8.104224 7.894231 8.175975 7.218036 4.061007 2.838601 5.214014 2.206147 4.778107 2.858350 5.894857 1.104720 6.057985 3.297815 4.662696 3.391029 7.004142 4.126487 5.838075 4.192200 6.894747 4.496982 5.153941 6.078960 2.536876 3.110697 6.845393 6.277050 5.414969 1.784992 1.788359 0.000000 6.059795 9.731462 4.567218 8.852920 7.094713 6.129568 11.253876 9.445150 6.809532 9.844445 2.755944 3.838747 2.939205 4.475935 2.183310 4.963201 3.839987 5.831755 1.095456 5.678427 3.432609 5.771713 2.162801 6.919136 3.924460 7.008747 3.416721 7.488907 3.772136 2.248223 4.892518 3.989050 4.390552 3.590591 4.719101 5.860135 6.464324 6.489285 0.000000 9.732818 6.063396 8.858530 4.566208 11.258988 9.450806 7.093000 6.139375 9.837991 6.814607 3.850982 2.757943 4.499161 2.929438 4.972415 2.183951 5.850846 3.818117 5.682382 1.095472 5.782553 3.432761 6.922405 2.162242 7.017798 3.924480 7.494620 3.416602 4.016159 4.922106 2.236687 3.768489 6.488762 6.505439 5.873944 4.699013 4.368127 3.562265 5.485706 0.000000 5.328715 9.340789 4.655021 8.324122 6.866219 5.933449 10.778205 9.825044 4.944314 9.085756 2.756530 3.057721 3.926888 3.031118 2.176143 4.309193 4.007955 3.132300 3.428737 5.503725 1.095141 4.694176 3.915276 6.717884 2.166164 6.065343 3.416494 6.937582 4.689679 4.553754 4.122593 2.688200 5.103404 3.653187 3.852790 2.392796 3.763364 3.940610 4.341581 5.679483 0.000000 9.341604 5.324441 8.319567 4.655537 10.775615 9.830628 6.866702 5.916155 9.089315 4.943369 3.045212 2.755296 3.008608 3.935731 4.300844 2.175833 3.110881 4.027566 5.493713 3.428305 4.690621 1.095091 6.710113 3.914652 6.063133 2.165965 6.932586 3.416356 2.664349 4.099923 4.563575 4.693990 3.741895 3.921328 2.375527 3.868952 5.124015 3.680414 5.665848 4.341730 4.164557 0.000000 4.144604 12.139261 2.588562 11.219450 4.828802 4.254998 13.669256 11.932337 5.294922 12.156040 4.733597 5.775083 5.147810 5.968432 3.468569 7.125579 5.579565 7.107634 2.191321 7.904894 3.913689 7.919346 1.093702 9.229286 3.441116 9.251170 2.165719 9.819365 6.128916 4.560605 6.480803 5.110622 6.146671 4.880203 6.394562 6.946280 7.497504 7.999234 2.512950 7.615630 5.008692 7.645321 0.000000 12.139227 4.150724 11.222625 2.587592 13.672183 11.937101 4.827488 4.273539 12.149047 5.300232 5.782187 4.733929 5.986263 5.143199 7.131011 3.468609 7.122960 5.564918 7.906884 2.191095 7.925815 3.913136 9.230838 1.093705 9.256656 3.440927 9.822486 2.165676 5.132796 6.505123 4.558779 6.127375 7.519954 8.011672 6.955693 6.377698 6.133104 4.859980 7.614709 2.511788 7.653870 5.008079 9.922876 0.000000 3.001081 11.822172 2.758110 10.803969 4.503261 3.995477 13.275176 12.228852 2.502190 11.541537 4.734255 5.291538 5.763686 4.987902 3.468365 6.686999 5.686042 5.140645 3.923967 7.782940 2.185702 7.168280 3.451260 9.080179 1.094977 8.553892 2.182983 9.403206 6.727111 6.035385 5.932501 4.190100 6.662285 4.915458 5.773718 4.439860 5.361374 6.123019 5.019334 7.761991 2.504613 6.603921 4.340963 9.954964 0.000000 11.822090 2.994690 10.799627 2.759977 13.272181 12.234102 4.505215 3.974748 11.542825 2.497443 5.283776 4.733301 4.975338 5.771096 6.681101 3.468451 5.127593 5.700620 7.775554 3.924002 7.164827 2.185247 9.074045 3.451365 8.551282 1.095014 9.398710 2.183436 4.176739 5.919545 6.046258 6.731288 5.348686 6.110144 4.427435 5.782559 6.680654 4.936602 7.751700 5.019377 6.602523 2.503838 9.948228 4.341278 9.074376 0.000000 2.309961 16.082223 2.955090 15.142503 0.990926 3.552315 17.615469 16.243441 3.063302 15.794320 8.602424 9.461516 9.269879 9.218353 7.115863 10.925313 9.076584 9.643310 6.623006 11.934181 6.379173 11.483914 5.301640 13.293253 4.987313 12.889667 4.324839 13.715468 10.357439 9.072647 9.974697 8.227989 9.744829 8.051511 9.499619 9.062278 9.712524 10.682470 7.443540 11.742238 7.056210 10.902155 5.220893 14.101479 4.664303 13.405499 0.000000 2.302588 15.107304 3.551509 13.830325 3.147146 0.991102 16.429395 15.326577 2.946026 15.158099 7.817509 8.176367 8.976956 7.358275 6.458088 9.647397 9.386520 7.766635 6.143108 10.294084 5.770587 10.579918 5.090512 11.690334 4.644186 11.945526 4.230898 12.434457 9.893972 8.865447 7.794294 6.276435 10.292272 8.652647 9.740900 7.550222 7.446524 8.869982 6.938749 9.815358 6.366558 10.327054 5.199914 12.291782 4.437268 12.696622 4.054588 0.000000 16.085374 2.309897 15.144456 2.954341 17.617997 16.251407 0.990931 3.552310 15.795669 3.063996 9.462852 8.604305 9.222748 9.275230 10.927044 7.117855 9.647942 9.082463 11.933670 6.620747 11.487447 6.384004 13.293321 5.297878 12.893501 4.992868 13.717232 4.325099 8.233680 9.981263 9.081459 10.362303 9.721880 10.685546 9.064261 9.500722 9.754776 8.058384 11.738694 7.438554 10.907600 7.063349 14.100472 5.213347 13.411576 4.674426 17.849613 16.612658 0.000000 15.092532 2.302437 13.814352 3.550200 16.413750 15.317238 3.152574 0.991101 15.141436 2.942517 8.161753 7.804654 7.345386 8.967854 9.633123 6.447324 7.752584 9.377768 10.281148 6.144278 10.563416 5.749077 11.676959 5.096536 11.928894 4.622393 12.418860 4.224662 6.263596 7.785146 8.861394 9.883212 7.436619 8.856146 7.531660 9.725713 10.287397 8.646666 9.803397 6.945526 10.309781 6.338059 12.279768 5.217509 12.679727 4.406580 16.594231 15.888788 4.059433 0.000000 C18H22O8P2 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 0 0 0 0 0 0 0 0 0 0 406.13532199999975 AuxInfo=1/0/N:17,18,13,14,19,21,20,22,23,25,24,26,15,16,27,28,11,12,5,6,9,7,8,10,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1,27.4,28.4/rA:50P4P4OOOOOOO1O1C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s3s23s25;s4s24s26;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5260098 0.0405572 0.0395441 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= 24310 NPrTT= 121930 LenC2= 17736 LenP2D= 53038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.55D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 285 286 287 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1980.58688265202 -1980.13461935463 0.452263297390 -1980.73067680350 -0.596057448869 -1979.49167774030 1.238999063200 -1981.57560948277 -2.083931742465 -1981.57953630895 -0.003926826186 -1981.61334996358 -0.033813654626 -1981.61453020208 -0.001180238506 -1981.61459833179 -0.000068129702 -1981.61461737060 -0.000019038815 -1981.61460639557 0.000010975026 -1981.61461199646 -0.000005600885 -1981.61460452108 0.000007475383 -1981.61461452740 -0.000010006324 -1981.61461476278 -0.000000235380 -1981.61461476448 -0.000000001700 -1981.61461476469 -0.000000000211 -1981.61461476465 0.000000000038 -1981.61461476477 -0.000000000113 -1981.61461476 19 1.973266287415e+03 -1.026525328305e+04 3.507667881090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.41D+02 1.55D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.54D+02 2.39D+00. 150 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 6.20D-01 1.10D-01. 150 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 8.16D-04 2.73D-03. 104 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.66D-07 2.59D-05. 16 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.70D-11 2.55D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.46D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.926 13.041 219.820 0.066 -0.230 208.322 648.585 49.800 406.279 0.226 -0.906 466.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8387.200S 2017-04-12T16:54:21.000+02:00 -76.55035 -76.55024 -18.82296 -18.82287 -18.81900 -18.81896 -18.81789 -18.81782 -18.77238 -18.77232 -9.98172 -9.98166 -9.92242 -9.92238 -9.91799 -9.91793 -9.91702 -9.91697 -9.91690 -9.91687 -9.91608 -9.91601 -9.91350 -9.91308 -9.89801 -9.89786 -9.88432 -9.88414 -6.51840 -6.51830 -4.73482 -4.73472 -4.73457 -4.73447 -4.73440 -4.73429 -1.01718 -1.01708 -0.96819 -0.96812 -0.96253 -0.96243 -0.90461 -0.90454 -0.79605 -0.78939 -0.75029 -0.71061 -0.69239 -0.68991 -0.68475 -0.67997 -0.64685 -0.63051 -0.61576 -0.58109 -0.56963 -0.56926 -0.55453 -0.54863 -0.53142 -0.51563 -0.51549 -0.50548 -0.50480 -0.49288 -0.44577 -0.44188 -0.43998 -0.42346 -0.42293 -0.41667 -0.40813 -0.40646 -0.39914 -0.39126 -0.38802 -0.38637 -0.38317 -0.38092 -0.37665 -0.37221 -0.36608 -0.35566 -0.34868 -0.34653 -0.34005 -0.33743 -0.33223 -0.32695 -0.32653 -0.32135 -0.31861 -0.31584 -0.31353 -0.31104 -0.30785 -0.30713 -0.30156 -0.29975 -0.29434 -0.29160 -0.27989 -0.26584 -0.26572 -0.26210 -0.26173 -0.23940 -0.23764 -0.23386 -0.22553 -0.19291 -0.08409 -0.08325 -0.06072 -0.05146 -0.04872 -0.03723 -0.00666 -0.00306 -0.00250 -0.00206 0.00132 0.03851 0.03865 0.05842 0.05853 0.06960 0.07056 0.07823 0.08098 0.08773 0.09213 0.09820 0.10053 0.11256 0.11337 0.12993 0.13115 0.14079 0.14265 0.14467 0.14698 0.15162 0.15776 0.16076 0.17077 0.17551 0.17734 0.17913 0.17993 0.18414 0.18587 0.19663 0.20304 0.20378 0.20632 0.21512 0.22877 0.23588 0.24399 0.25436 0.25896 0.26047 0.27790 0.28030 0.28613 0.28823 0.29421 0.30491 0.30788 0.31332 0.32473 0.32934 0.33011 0.33104 0.33660 0.33941 0.34764 0.35283 0.35952 0.36015 0.36565 0.37190 0.37337 0.37942 0.38277 0.38671 0.38873 0.39205 0.40267 0.40757 0.41018 0.41238 0.41817 0.42176 0.42793 0.42887 0.43626 0.44099 0.44357 0.44463 0.45660 0.46004 0.46931 0.46975 0.47512 0.48535 0.49122 0.49170 0.51738 0.53035 0.54106 0.55463 0.55883 0.56032 0.56506 0.57844 0.58734 0.59654 0.60158 0.60846 0.61323 0.61386 0.61564 0.61917 0.62449 0.62726 0.63095 0.63495 0.64073 0.65232 0.66278 0.66573 0.69206 0.69339 0.70117 0.70551 0.71719 0.72973 0.73599 0.74477 0.74513 0.75448 0.75505 0.76649 0.79817 0.80284 0.81265 0.82234 0.82909 0.83222 0.85171 0.86183 0.86565 0.88160 0.88954 0.90173 0.90259 0.91027 0.93144 0.93542 0.93628 0.94942 0.97161 0.98031 0.98416 1.01941 1.02299 1.02752 1.04704 1.05378 1.05753 1.06396 1.06757 1.09837 1.10154 1.11210 1.12711 1.12813 1.13619 1.17664 1.18115 1.18840 1.19671 1.21223 1.23619 1.26276 1.28689 1.29133 1.34575 1.34645 1.37995 1.38231 1.39244 1.39725 1.46593 1.47168 1.48604 1.49960 1.58504 1.58884 1.73276 1.73470 4.57473 4.57492 4.61715 4.61779 4.64796 4.64833 6.11441 6.11564 22.28190 22.37743 22.49041 22.54901 22.56684 22.56826 22.58825 22.59258 22.59819 22.63517 22.64757 22.67728 22.69081 22.69530 22.71216 22.77606 22.78253 22.79468 41.36181 41.36198 41.42893 41.42897 41.46249 41.46309 41.53170 41.53212 166.45254 166.45375 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 41 42 43 44 45 46 47 48 49 50 P P O O 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 H H H H H H 1.336583 1.336807 -0.545006 -0.544651 -0.643222 -0.641889 -0.643212 -0.641801 -0.587651 -0.587933 0.155245 0.158477 -0.536031 -0.535511 0.334353 0.335631 -0.687811 -0.687901 -0.391791 -0.392109 -0.372368 -0.372452 -0.380143 -0.380454 -0.359558 -0.360332 0.354674 0.354182 0.245844 0.215331 0.214594 0.245522 0.219883 0.231920 0.212189 0.212506 0.219791 0.231773 0.239826 0.239285 0.245497 0.245771 0.259551 0.259432 0.288468 0.288736 0.401690 0.403237 0.401773 0.403256 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 25 26 27 28 P P O O O O O O O O C C C C C C C C C C C C C C C C C C 1.336583 1.336807 -0.545006 -0.544651 -0.241532 -0.238652 -0.241439 -0.238545 -0.587651 -0.587933 0.155245 0.158477 -0.074856 -0.075395 0.334353 0.335631 -0.023819 -0.023830 -0.151965 -0.152824 -0.126872 -0.126681 -0.120592 -0.121022 -0.071090 -0.071596 0.354674 0.354182 0.00000 -5.19558169e-03 -2.30140987e-03 -1.11279020e-01 4.42925682e+02 1.30412185e+01 2.19819970e+02 6.64663686e-02 -2.30461709e-01 2.08321984e+02 -10.1751 -2.8038 -0.0014 -0.0011 -0.0010 0.9999 13.7696 15.5431 17.9279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7321 14.7405 17.9244 18.0757 31.2722 38.9306 46.3724 49.9868 55.8329 59.8681 67.4649 82.7512 84.7314 88.7343 95.3981 140.5158 140.5773 150.2544 177.7161 188.0310 197.2879 212.5831 220.2774 233.1998 239.6413 249.1137 249.6723 285.0762 294.3154 315.0619 316.2836 326.7107 330.1308 335.9141 340.1915 350.8419 370.4307 390.7344 405.2330 412.6448 413.6303 425.7235 433.9774 491.7875 508.2701 526.9960 535.4263 568.0228 605.1527 611.1241 626.4379 632.0712 667.6144 676.0214 696.1437 727.4057 734.2774 740.0744 749.6036 752.3282 757.9514 775.7969 815.2917 836.2952 836.8191 843.3370 843.9730 850.0709 857.9824 911.5395 943.4113 958.3519 960.7106 973.7411 974.3378 1004.8298 1006.4272 1012.0239 1012.1636 1018.6584 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