Gaussian 09 GINC-KIMIK2071 CBGUSER 000294934 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27309.inp" -scrdir="/scratch/" chk=000294934.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294934 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 12 16 12 13 17 18 17 9 13 33 15 17 38 9 10 11 25 12 26 27 28 29 30 31 32 14 15 34 35 36 37 39 40 41 19 42 43 20 21 22 44 23 45 24 46 24 47 48 1.372 1.4537 1.2075 1.2213 1.3855 1.4622 1.2158 1.4736 1.3966 1.0178 1.4841 1.3989 1.0312 1.5589 1.5295 1.5285 1.1221 1.5322 1.1341 1.0966 1.0978 1.0967 1.0984 1.0968 1.0964 1.5146 1.5389 1.1106 1.1131 1.1158 1.1155 1.0954 1.0952 1.0937 1.5031 1.1065 1.1075 1.4033 1.4016 1.3964 1.0949 1.3984 1.089 1.3994 1.0887 1.3983 1.0886 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 9 9 13 15 15 17 9 9 9 10 10 11 6 6 6 8 8 12 8 8 8 27 27 28 8 8 8 30 30 31 1 1 2 3 3 6 13 13 13 15 15 34 7 7 7 14 14 36 1 1 1 39 39 40 4 4 5 4 4 4 19 19 42 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 16 18 13 33 33 17 38 38 10 11 25 11 25 25 8 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 6 14 14 15 34 35 34 35 35 14 36 37 36 37 37 39 40 41 40 41 41 5 7 7 19 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 117.1569 116.5809 120.7242 116.1583 122.7397 117.3728 114.5609 117.232 112.4237 109.7512 106.3191 111.1219 108.5559 108.4742 113.5403 107.1768 108.8462 109.3948 108.6148 109.1954 110.7712 112.2481 112.0042 107.3229 106.4878 107.7128 112.1791 111.1778 112.0722 106.4688 107.0021 107.6302 122.7326 108.0806 129.1842 121.012 124.2137 114.7737 111.3383 109.8066 111.3933 109.5997 109.1153 105.4098 112.8416 108.8791 107.1489 109.3815 110.4045 108.0501 102.6278 110.2549 108.7318 111.9517 112.0421 110.8937 123.6219 108.3418 127.9322 109.1707 101.0034 109.3615 113.7643 112.6733 110.1829 119.7952 120.3429 119.8619 120.002 119.5244 120.4728 119.9331 120.2215 119.8451 120.096 119.8917 120.0111 120.1368 119.8396 120.0236 119.9685 120.0046 120.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 18 18 17 17 17 13 13 13 33 33 33 9 9 33 33 17 17 17 38 38 38 15 15 38 38 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 6 6 8 8 26 26 3 3 3 6 6 6 13 13 13 34 34 34 35 35 35 4 4 42 42 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 16 16 16 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 9 39 40 41 5 7 19 42 43 8 12 26 8 12 26 3 14 3 14 14 36 37 14 36 37 4 5 4 5 6 12 26 6 12 26 6 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 15 34 35 15 34 35 7 36 37 7 36 37 7 36 37 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -0.7894 178.6734 166.5518 47.1444 -74.6274 1.4516 178.0024 86.6377 -153.215 -37.0552 108.891 -130.1922 -12.2136 -64.2425 56.6743 174.6529 3.9248 -176.3543 176.5951 -3.684 -64.8555 56.7866 173.4163 78.5782 -159.7797 -43.15 161.5816 -22.0602 19.1273 -164.5145 54.728 -64.9339 175.9623 -69.4915 170.8466 51.7428 173.3827 53.7208 -65.383 166.5267 46.5778 -74.7446 -70.0158 170.0354 48.7129 49.1938 -70.755 167.9225 64.9148 -175.9901 -55.4863 -60.0585 59.0366 179.5404 -179.317 -60.2218 60.2819 142.3993 -38.1838 -94.0956 85.3213 24.6484 -155.9347 -14.122 107.4435 -136.1701 166.1672 -72.2673 44.1191 -55.8307 -177.1883 64.0405 -177.5165 61.1259 -57.6453 67.5267 -53.8309 -172.6021 -82.5771 97.3921 165.4682 -14.5627 39.1336 -140.8973 -179.7246 0.6159 0.3061 -179.3535 179.5343 -0.6418 -0.4965 179.3274 0.0614 179.6638 179.7177 -0.6799 0.3205 -179.5836 -179.504 0.5918 -0.2386 179.6616 -179.8405 0.0597 0.0473 -179.853 179.9512 0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16141 LenP2D= 49750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00140 0.00218 0.00319 0.00365 0.00409 0.00424 0.00457 0.00695 0.00758 0.01050 0.01212 0.01409 0.01553 0.01687 0.02053 0.02071 0.02099 0.02103 0.02105 0.02110 0.02112 0.02120 0.02133 0.02195 0.02541 0.03463 0.03751 0.04073 0.04342 0.04678 0.04697 0.04957 0.05206 0.05347 0.05405 0.05493 0.05567 0.05635 0.05734 0.05778 0.06736 0.07022 0.07279 0.07593 0.09230 0.09407 0.10178 0.10566 0.11905 0.12587 0.13203 0.14024 0.15338 0.15737 0.15908 0.15973 0.15994 0.15996 0.15999 0.16000 0.16003 0.16006 0.16024 0.16037 0.16086 0.16111 0.16190 0.16311 0.17027 0.18531 0.19089 0.19640 0.21959 0.22000 0.22069 0.22439 0.23099 0.23480 0.23806 0.24350 0.24594 0.24882 0.25111 0.25361 0.25738 0.25984 0.26211 0.27448 0.28092 0.29528 0.29642 0.29893 0.30628 0.30817 0.31337 0.31608 0.32006 0.32131 0.32291 0.32551 0.32852 0.32900 0.33194 0.33894 0.33934 0.34055 0.34085 0.34172 0.34190 0.34207 0.34290 0.34372 0.34464 0.34926 0.34966 0.34981 0.35025 0.35551 0.36889 0.37141 0.37813 0.38801 0.41675 0.41828 0.42698 0.44598 0.45017 0.45269 0.45802 0.46063 0.46789 0.48524 0.49171 0.50610 0.82563 0.96116 0.99241 RFO step: Lambda=-3.11013814D-08. 1 2 3 0.00125668 0.00000223 0.00000000 0.00000213 0.00000008 0.00000008 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 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 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 2.61910 2.80880 2.37147 2.41018 2.66879 2.83195 2.38851 2.77506 2.61020 1.93545 2.76791 2.58913 1.93708 2.97305 2.92080 2.91829 2.09433 2.89091 2.09043 2.08778 2.08966 2.09036 2.08820 2.08902 2.08626 2.89964 2.92297 2.09280 2.09290 2.08443 2.09261 2.07558 2.08336 2.08368 2.86299 2.08204 2.08592 2.68268 2.67957 2.66924 2.07078 2.67028 2.07331 2.67426 2.07108 2.67292 2.07102 2.07138 2.02442 2.01020 2.13670 2.03162 2.09193 2.13261 2.03901 2.11094 1.95710 1.92655 1.83777 1.94182 1.89881 1.89786 1.98918 1.87978 1.87484 1.92907 1.87914 1.91029 1.92058 1.96269 1.93486 1.88006 1.87579 1.88688 1.93696 1.92152 1.94913 1.88287 1.87668 1.89463 2.15856 1.93749 2.18672 2.12950 2.13966 2.01393 1.95749 1.92506 1.89517 1.91204 1.90044 1.87139 1.95530 1.87355 1.91732 1.91901 1.90984 1.88740 1.82651 1.91960 1.92291 1.94168 1.94363 1.90837 2.16732 1.90988 2.20594 1.95344 1.79664 1.88364 1.94925 1.94563 1.92906 2.10130 2.10300 2.07888 2.10031 2.07472 2.10802 2.10501 2.08505 2.09312 2.09789 2.09146 2.09383 2.09372 2.09441 2.09504 2.09055 2.09706 2.09558 -0.00167 3.11018 -3.11672 1.07932 -1.02559 0.05499 -3.09618 1.56225 -2.62523 -0.58492 1.77827 -2.35802 -0.30187 -1.59241 0.55449 2.61063 -0.06237 3.09438 -2.96723 0.18952 -2.11529 -0.00694 2.04137 0.98846 3.09680 -1.13807 -3.13534 -0.00359 0.04563 -3.10580 1.07289 -1.04690 -3.13259 -1.10281 3.06058 0.97489 3.13503 1.01524 -1.07045 3.11317 1.01727 -1.09736 -1.00278 -3.09868 1.06988 1.08760 -1.00830 -3.12293 1.14339 -3.05641 -0.95039 -1.04102 1.04236 -3.13481 -3.13197 -1.04859 1.05743 2.92324 -0.24867 -1.17665 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0.00015 0.00021 0.00002 -0.00005 -0.00005 -0.00007 -0.00014 -0.00014 0.00005 0.00002 -0.00001 0.00012 0.00009 0.00006 0.00011 0.00009 0.00006 -0.00011 -0.00018 -0.00006 -0.00013 -0.00007 -0.00014 -0.00008 -0.00005 -0.00001 0.00002 0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 -0.00008 0.00007 0.00001 0.00009 -0.00011 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00007 -0.00013 0.00009 -0.00005 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00010 -0.00007 -0.00001 -0.00001 0.00000 -0.00005 0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00006 0.00000 -0.00009 0.00008 0.00000 0.00007 0.00001 -0.00001 -0.00005 0.00005 -0.00007 0.00001 -0.00014 0.00008 -0.00008 0.00016 -0.00003 0.00001 -0.00001 0.00001 -0.00011 0.00006 0.00003 0.00006 -0.00005 0.00001 -0.00008 0.00008 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00024 0.00418 0.00434 0.00442 -0.00039 -0.00027 0.00036 0.00041 0.00047 0.00075 0.00093 0.00089 0.00013 0.00031 0.00027 -0.00054 -0.00037 0.00011 0.00027 0.00057 0.00056 0.00047 0.00037 0.00036 0.00027 -0.00007 0.00006 0.00015 0.00027 0.00001 -0.00016 -0.00018 0.00001 -0.00017 -0.00018 0.00006 -0.00011 -0.00013 -0.00052 -0.00048 -0.00054 -0.00058 -0.00055 -0.00060 -0.00061 -0.00057 -0.00063 -0.00088 -0.00083 -0.00081 -0.00093 -0.00088 -0.00086 -0.00090 -0.00085 -0.00083 0.00006 -0.00007 0.00019 0.00006 0.00019 0.00006 -0.00033 -0.00044 -0.00048 -0.00050 -0.00061 -0.00065 0.00023 0.00021 0.00029 0.00032 0.00030 0.00038 0.00033 0.00031 0.00039 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00008 -0.00002 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00006 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 2.61906 2.80883 2.37152 2.41014 2.66882 2.83192 2.38851 2.77505 2.61021 1.93545 2.76788 2.58911 1.93707 2.97302 2.92080 2.91830 2.09433 2.89090 2.09044 2.08778 2.08966 2.09034 2.08819 2.08902 2.08628 2.89964 2.92294 2.09279 2.09291 2.08444 2.09262 2.07558 2.08337 2.08366 2.86299 2.08204 2.08592 2.68267 2.67955 2.66924 2.07079 2.67027 2.07330 2.67425 2.07108 2.67292 2.07102 2.07138 2.02442 2.01018 2.13666 2.03157 2.09190 2.13253 2.03908 2.11094 1.95719 1.92644 1.83782 1.94183 1.89879 1.89784 1.98919 1.87985 1.87470 1.92916 1.87910 1.91028 1.92056 1.96272 1.93483 1.88003 1.87580 1.88693 1.93695 1.92161 1.94906 1.88286 1.87666 1.89463 2.15851 1.93757 2.18668 2.12948 2.13967 2.01393 1.95757 1.92499 1.89517 1.91195 1.90052 1.87139 1.95536 1.87355 1.91730 1.91897 1.90989 1.88733 1.82652 1.91946 1.92299 1.94160 1.94380 1.90833 2.16733 1.90987 2.20594 1.95333 1.79670 1.88367 1.94931 1.94558 1.92907 2.10121 2.10309 2.07889 2.10032 2.07474 2.10800 2.10500 2.08505 2.09313 2.09789 2.09146 2.09383 2.09373 2.09441 2.09504 2.09054 2.09706 2.09558 -0.00177 3.10995 -3.11253 1.08366 -1.02117 0.05460 -3.09645 1.56260 -2.62482 -0.58444 1.77902 -2.35709 -0.30099 -1.59228 0.55480 2.61090 -0.06291 3.09400 -2.96712 0.18979 -2.11471 -0.00638 2.04185 0.98883 3.09715 -1.13780 -3.13541 -0.00354 0.04578 -3.10553 1.07291 -1.04706 -3.13277 -1.10280 3.06041 0.97471 3.13510 1.01512 -1.07058 3.11265 1.01679 -1.09790 -1.00337 -3.09923 1.06927 1.08699 -1.00888 -3.12356 1.14252 -3.05724 -0.95120 -1.04195 1.04148 -3.13567 -3.13287 -1.04944 1.05660 2.92331 -0.24874 -1.17646 1.93468 0.89033 -2.28172 0.42921 2.56543 -1.67190 -2.72781 -0.59158 1.45428 -1.09758 3.10379 1.03329 3.04199 0.96017 -1.11033 1.00042 -1.08141 3.13128 -1.53800 1.60426 2.74112 -0.39981 0.57356 -2.56736 3.13923 0.01479 -0.00303 -3.12746 -3.13909 -0.00125 0.00317 3.14100 0.00196 3.14022 3.12606 -0.01886 -0.00223 -3.14000 -3.14005 0.00537 -0.00098 3.13804 -3.13924 -0.00021 0.00111 -3.13792 3.13888 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009245 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.906325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 12 16 12 13 17 18 17 9 13 33 15 17 38 9 10 11 25 12 26 27 28 29 30 31 32 14 15 34 35 36 37 39 40 41 19 42 43 20 21 22 44 23 45 24 46 24 47 48 1.386 1.4864 1.2549 1.2754 1.4123 1.4986 1.2639 1.4685 1.3813 1.0242 1.4647 1.3701 1.0251 1.5733 1.5456 1.5443 1.1083 1.5298 1.1062 1.1048 1.1058 1.1062 1.105 1.1055 1.104 1.5344 1.5468 1.1075 1.1075 1.103 1.1074 1.0984 1.1025 1.1026 1.515 1.1018 1.1038 1.4196 1.418 1.4125 1.0958 1.4131 1.0971 1.4152 1.096 1.4144 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 9 9 13 15 15 17 9 9 9 10 10 11 6 6 6 8 8 12 8 8 8 27 27 28 8 8 8 30 30 31 1 1 2 3 3 6 13 13 13 15 15 34 7 7 7 14 14 36 1 1 1 39 39 40 4 4 5 4 4 4 19 19 42 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 16 18 13 33 33 17 38 38 10 11 25 11 25 25 8 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 6 14 14 15 34 35 34 35 35 14 36 37 36 37 37 39 40 41 40 41 41 5 7 7 19 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 115.9908 115.1759 122.4241 116.4033 119.8589 122.1894 116.8267 120.9478 112.1335 110.3833 105.2967 111.2579 108.7937 108.7391 113.9714 107.7032 107.4202 110.5274 107.667 109.4513 110.041 112.4537 110.8593 107.7196 107.4747 108.1104 110.9797 110.0948 111.677 107.8805 107.5256 108.5541 123.6763 111.01 125.2896 122.0112 122.5933 115.3895 112.156 110.2975 108.5854 109.5519 108.8872 107.2228 112.0302 107.3463 109.8541 109.9514 109.4257 108.1401 104.6515 109.9852 110.1743 111.2503 111.3619 109.3415 124.1785 109.4281 126.3908 111.9238 102.9398 107.9244 111.6837 111.4765 110.5269 120.3954 120.4932 119.1113 120.339 118.8729 120.7806 120.6081 119.4646 119.9269 120.2004 119.8318 119.9675 119.9613 120.0011 120.0372 119.7796 120.1525 120.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 18 18 17 17 17 13 13 13 33 33 33 9 9 33 33 17 17 17 38 38 38 15 15 38 38 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 6 6 8 8 26 26 3 3 3 6 6 6 13 13 13 34 34 34 35 35 35 4 4 42 42 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 16 16 16 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 9 39 40 41 5 7 19 42 43 8 12 26 8 12 26 3 14 3 14 14 36 37 14 36 37 4 5 4 5 6 12 26 6 12 26 6 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 15 34 35 15 34 35 7 36 37 7 36 37 7 36 37 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -0.0955 178.2003 -178.5748 61.8405 -58.762 3.1505 -177.3983 89.5101 -150.4146 -33.5132 101.8872 -135.1047 -17.2962 -91.2384 31.7697 149.5782 -3.5738 177.2948 -170.0097 10.8588 -121.197 -0.3979 116.9619 56.6344 177.4334 -65.2068 -179.642 -0.2059 2.6146 -177.9493 61.4723 -59.9832 -179.4844 -63.1864 175.3582 55.8569 179.6243 58.1688 -61.3325 178.3716 58.2852 -62.8738 -57.4552 -177.5416 61.2994 62.3148 -57.7715 -178.9306 65.5116 -175.1193 -54.4536 -59.6463 59.7227 -179.6115 -179.4487 -60.0797 60.586 167.4895 -14.2479 -67.4171 110.8454 51.0015 -130.736 24.6106 147.0138 -95.7649 -156.2635 -33.8604 83.3609 -62.8994 177.8221 59.1867 174.2751 54.9966 -63.6388 57.3009 -61.9776 179.387 -88.1242 91.9152 157.054 -22.9066 32.8637 -147.0969 179.8664 0.8523 -0.1725 -179.1866 -179.8575 -0.0725 0.1814 179.9664 0.1114 179.9221 179.1066 -1.0827 -0.1286 -179.9085 -179.9126 0.3075 -0.0565 179.7975 -179.8669 -0.013 0.0647 -179.7894 179.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.19229999999976 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265372 0.000000 4.465563 4.766198 0.000000 7.965130 7.805401 4.235091 0.000000 8.303313 7.553491 4.666147 2.294181 0.000000 3.510063 2.870796 2.280294 5.034038 4.877192 0.000000 7.236624 7.032642 2.932376 2.257557 2.350759 4.176336 0.000000 3.204135 3.275020 3.809411 5.589578 6.140721 2.537104 5.666693 0.000000 2.352658 2.478651 2.788569 5.708796 6.013404 1.473638 5.160687 1.558924 0.000000 4.054947 3.267448 4.828018 6.031333 6.171254 3.012639 6.247569 1.529479 2.566822 0.000000 4.420283 4.694053 3.603057 4.410469 5.417160 3.103221 4.915532 1.528522 2.525297 2.522021 0.000000 1.371985 1.207480 3.964874 7.186400 7.259575 2.419309 6.470725 2.522788 1.532248 3.063507 3.865546 0.000000 4.424317 4.129794 1.221295 4.259370 4.154235 1.396628 2.966745 3.534137 2.495035 4.205386 3.575154 3.580629 0.000000 5.740813 5.011436 2.421917 4.150401 3.290532 2.453021 2.518682 4.741525 3.837282 5.061911 4.705857 4.752176 1.514583 0.000000 6.898214 6.455537 2.809153 3.618298 2.883583 3.777175 1.484077 5.824028 4.998638 6.302827 5.448196 6.061663 2.521578 1.538888 0.000000 1.453703 2.702755 5.792145 9.389671 9.605636 4.739724 8.578296 4.477135 3.723840 5.072143 5.792126 2.411690 5.693558 6.899371 8.113153 0.000000 7.757323 7.333031 3.840264 1.385540 1.215771 4.510636 1.398914 5.664357 5.495420 5.985792 4.785888 6.856741 3.610971 3.079131 2.463439 9.121659 0.000000 8.823158 8.515235 5.503880 1.462197 2.729175 5.911265 3.618601 6.095331 6.520634 6.279050 4.860533 7.974798 5.380900 5.224182 4.860680 10.233990 2.422971 0.000000 8.154697 7.731120 5.537895 2.416802 3.295129 5.420883 4.328217 5.172882 5.875159 5.137114 4.017175 7.255930 5.252182 5.292955 5.364549 9.519966 3.159018 1.503135 0.000000 7.927483 7.127780 5.632211 3.184549 3.077631 5.013039 4.563284 4.985348 5.639869 4.586174 4.188105 6.860602 5.049230 4.904241 5.259401 9.206879 3.359887 2.514911 1.403262 0.000000 8.097492 7.926034 5.999217 3.323229 4.629912 5.869756 5.285255 4.998530 5.980944 5.058104 3.713366 7.348926 5.865678 6.216665 6.380413 9.451190 4.304731 2.520417 1.401602 2.427392 0.000000 7.641492 6.710369 6.175215 4.427656 4.316960 5.100468 5.665031 4.610518 5.517179 3.868132 4.079494 6.554845 5.501860 5.545376 6.202830 8.818301 4.595705 3.799006 2.424630 1.396429 2.799406 0.000000 7.820638 7.553920 6.514779 4.530510 5.531227 5.946167 6.263054 4.627654 5.868016 4.418285 3.594782 7.066390 6.261515 6.734758 7.179160 9.075663 5.326585 3.803666 2.424063 2.798116 1.398409 2.422474 0.000000 7.588560 6.941429 6.597679 4.981542 5.404920 5.581614 6.428277 4.422487 5.637365 3.770865 3.788605 6.665459 6.095655 6.436775 7.102540 8.752159 5.448230 4.302944 2.799833 2.422427 2.423670 1.399397 1.398280 0.000000 2.898438 3.497350 4.541548 6.501669 7.221440 3.455544 6.625240 1.122135 2.161597 2.165834 2.163930 2.661877 4.443852 5.751167 6.806888 4.042234 6.683862 6.985894 6.034617 5.944344 5.654059 5.468248 5.154665 5.053879 0.000000 2.396280 3.312408 2.331758 5.666351 6.275317 2.130131 5.021889 2.201148 1.134081 3.529488 2.692805 2.185544 2.568079 4.069728 4.967087 3.837253 5.562375 6.627387 6.162224 6.162751 6.200068 6.207293 6.247943 6.252405 2.520187 0.000000 4.762791 4.146856 5.743413 6.489381 6.787318 4.077184 7.016728 2.175179 3.509545 1.096585 2.860391 3.949985 5.204479 6.050867 7.217712 5.686972 6.618997 6.531499 5.240673 4.747182 4.921648 3.802411 4.018814 3.357708 2.436205 4.353363 0.000000 3.737978 2.511959 5.246318 6.910406 6.812521 3.173881 6.871317 2.194529 2.747114 1.097812 3.485533 2.668026 4.523196 5.324714 6.706932 4.513071 6.705808 7.222722 6.115521 5.432302 6.123357 4.672323 5.460701 4.690280 2.598421 3.817000 1.767652 0.000000 4.815492 3.759900 4.691022 5.363669 5.253331 2.868929 5.630917 2.190647 2.960711 1.096682 2.712868 3.667224 3.905625 4.478312 5.688710 5.885727 5.214590 5.533102 4.398831 3.661112 4.558561 2.994032 4.042162 3.231455 3.091824 3.931121 1.757223 1.772144 0.000000 5.038910 4.973438 3.271402 3.452266 4.325638 2.850277 4.017135 2.193260 2.832426 2.800553 1.098377 4.274421 3.078866 3.952486 4.609484 6.431958 3.743867 3.921647 3.148645 3.267963 3.175324 3.412704 3.327539 3.444070 3.101024 3.089626 3.272840 3.767277 2.542549 0.000000 5.181085 5.438908 4.662830 4.763073 5.910479 4.110670 5.675557 2.179586 3.493213 2.776717 1.096783 4.682810 4.625247 5.655042 6.345648 6.471352 5.342740 4.912006 3.874954 4.143499 3.226021 3.841664 2.833101 3.194178 2.509466 3.702776 2.679318 3.825813 3.002149 1.758522 0.000000 4.400423 5.131728 3.293275 4.448955 5.757096 3.453984 4.827464 2.190436 2.753817 3.489346 1.096410 4.125039 3.638512 4.906906 5.447899 5.811651 4.928047 5.096193 4.515101 4.929085 4.161575 5.017827 4.271603 4.709534 2.522906 2.444982 3.849799 4.349077 3.750135 1.764319 1.770161 0.000000 3.965738 2.697185 3.202324 5.389963 4.869572 1.017783 4.626900 2.866912 2.128359 2.795122 3.586666 2.673568 2.126964 2.634326 4.114492 5.028299 4.753860 6.101367 5.488836 4.827339 6.025806 4.768841 5.979515 5.384186 3.823829 3.029348 3.873218 2.770078 2.460825 3.248693 4.458393 4.165859 0.000000 5.810291 4.887845 3.064095 5.233822 4.149705 2.832679 3.465892 5.328260 4.230287 5.559778 5.544361 4.819263 2.160418 1.110622 2.179058 6.799065 4.091797 6.286074 6.329887 5.817388 7.265382 6.354662 7.702737 7.290898 6.282730 4.516417 6.605773 5.613238 5.031416 4.887973 6.524645 5.758416 2.845998 0.000000 6.144316 5.119876 3.225292 3.960691 2.720533 2.659790 2.832835 4.687521 4.077385 4.697618 4.631432 5.001740 2.182412 1.113117 2.174648 7.296883 2.856993 4.772542 4.686527 4.071788 5.707447 4.673047 6.150675 5.699526 5.775004 4.539768 5.617718 4.994435 3.924596 3.760771 5.451234 5.054328 2.489662 1.769041 0.000000 7.838267 7.173836 3.908938 4.041176 2.731490 4.605024 2.125848 6.710250 5.929949 7.011667 6.351476 6.917312 3.481040 2.180128 1.115835 9.000697 2.722652 5.113794 5.718820 5.490266 6.883186 6.499553 7.712670 7.546166 7.738671 6.003559 7.911110 7.374824 6.283289 5.435464 7.191160 6.444878 4.750311 2.519002 2.465182 0.000000 6.892107 6.697560 2.753163 4.351343 3.934407 4.169507 2.103135 6.265570 5.255899 6.926586 5.942242 6.228355 2.817295 2.193081 1.115529 8.055332 3.367976 5.705121 6.276921 6.282508 7.192621 7.202423 8.010438 8.016335 7.151098 5.026979 7.878789 7.277849 6.442384 5.236910 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3.903848 4.643186 5.180635 5.337137 6.234699 6.366830 6.765009 6.452535 4.563342 7.317405 7.339806 6.214632 4.387691 5.890597 4.560177 4.818659 3.816027 3.060728 2.993309 2.535385 0.000000 2.059487 3.810660 6.880941 11.378872 11.748574 5.677895 9.549328 4.842328 4.461390 5.317890 6.193511 3.309414 6.725516 7.969479 8.951338 1.098352 10.906272 12.861066 13.312382 13.634353 13.637409 14.247758 14.251275 14.548853 4.163518 4.545003 5.884316 4.676396 6.154974 6.958536 6.669493 6.259641 5.824985 7.811497 8.587251 9.840982 8.576699 9.006167 0.000000 2.131850 2.755063 6.354504 10.782100 10.836220 5.004553 8.761098 5.033105 4.154448 5.435347 6.425869 2.740556 6.007913 7.034457 7.948203 1.102466 10.123217 12.268149 12.802577 13.024405 13.308193 13.719546 13.990030 14.189360 4.723461 4.330332 6.258967 4.747028 6.003342 6.954193 7.126081 6.522167 4.966753 6.693048 7.772282 8.737856 7.478433 8.373698 1.816471 0.000000 2.134361 2.717460 6.805273 11.263402 11.335063 5.077309 9.301115 4.492004 4.125197 4.475323 6.014462 2.721493 6.321884 7.356538 8.524494 1.102637 10.629275 12.715968 13.049437 13.184295 13.458131 13.708767 13.973043 14.096080 4.115724 4.628963 5.126353 3.582945 5.163135 6.589562 6.506611 6.367103 4.923672 7.017403 7.879440 9.290849 8.270460 8.907571 1.817822 1.799016 0.000000 11.286452 10.975797 6.392346 2.049184 3.742400 8.343926 4.289917 9.521059 9.134605 10.380613 8.401740 10.483572 7.026070 6.660390 5.659497 12.657739 3.267673 1.101768 2.177773 3.439199 2.686035 4.612871 4.084241 4.872466 10.250775 8.695571 10.821697 11.267195 9.883699 7.712907 8.949573 7.898099 8.970463 7.631012 6.466796 5.768045 6.162380 4.349958 13.192459 12.683627 13.189534 0.000000 11.386549 10.710624 6.482481 2.117174 2.391058 8.156182 3.863518 9.721283 9.182144 10.413149 8.774468 10.420504 6.828416 6.086490 4.953893 12.681049 2.539170 1.103823 2.176759 2.719848 3.408542 4.104344 4.592086 4.870649 10.570252 8.888510 10.955401 11.220064 9.771227 7.950799 9.425365 8.428455 8.605637 6.901552 5.869541 4.730844 5.529705 4.345455 13.340556 12.612681 13.136096 1.812513 0.000000 11.487036 10.494296 6.866885 3.372730 2.584305 7.946385 4.404922 9.480670 9.137382 9.811401 8.563990 10.358688 6.819325 5.806566 5.133190 12.761601 3.202857 2.737455 2.172192 1.095809 3.434394 2.186360 3.923869 3.448898 10.467426 9.139422 10.265888 10.625997 8.983331 7.558871 9.104108 8.530618 8.182902 6.483642 5.195135 4.663354 6.047302 5.061993 13.528035 12.780482 13.013474 3.763808 2.518392 0.000000 11.622598 11.486651 7.005566 3.447642 5.261272 8.755649 5.513649 9.372902 9.396808 10.115423 8.014837 10.877919 7.623160 7.454889 6.901634 13.077044 4.693747 2.748824 2.178263 3.440024 1.097147 3.920158 2.178842 3.442104 10.071492 9.053532 10.310970 11.128485 9.648662 7.336347 8.270830 7.609822 9.417639 8.497671 6.980197 7.120364 7.607684 5.359825 13.550130 13.305260 13.517289 2.459079 3.726069 4.338003 0.000000 12.569233 11.557922 8.328642 5.387989 4.938883 9.039772 6.360787 10.170029 10.171198 10.221870 9.157708 11.428377 8.152057 7.224802 7.001783 13.860327 5.384001 4.721819 3.448054 2.176347 3.918977 1.095968 3.441309 2.180199 11.178564 10.346518 10.452585 11.096736 9.328919 8.106078 9.443092 9.331478 9.190663 7.843442 6.328548 6.585639 8.042192 6.870465 14.626973 14.031210 13.961254 5.569702 4.811824 2.518560 5.016122 0.000000 12.679196 12.454520 8.430473 5.427149 6.734893 9.747446 7.164714 10.055901 10.391702 10.502013 8.631848 11.888266 8.824339 8.597365 8.377419 14.137541 6.378217 4.724098 3.450404 3.924129 2.178638 3.441863 1.095935 2.180280 10.793972 10.256493 10.484662 11.567071 9.960641 7.885776 8.627775 8.482167 10.295348 9.568284 7.853056 8.499122 9.264373 7.081751 14.632766 14.497518 14.418961 4.779587 5.538777 5.019790 2.508407 4.348176 0.000000 13.124471 12.488597 9.014500 6.170280 6.614679 9.877654 7.510529 10.436859 10.751506 10.553488 9.183602 12.145081 9.059539 8.500351 8.421424 14.507283 6.648534 5.452588 3.937558 3.444595 3.441886 2.182319 2.180768 1.096129 11.326717 10.852636 10.554196 11.551887 9.807002 8.254764 9.210295 9.303714 10.193305 9.286257 7.573177 8.283126 9.448966 7.709542 15.143821 14.837457 14.629971 5.948453 5.946440 4.356494 4.347960 2.513195 2.512217 0.000000 0.4533553 0.0761557 0.0704804 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= 280 280 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14196 LenP2D= 42891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.10D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 268 268 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.87230141429 -1145.79353164291 0.078769771382 -1146.23348871558 -0.439957072666 -1146.21064916847 0.022839547111 -1146.36702358636 -0.156374417895 -1146.40643396043 -0.039410374071 -1146.40774893318 -0.001314972751 -1146.40812347398 -0.000374540801 -1146.40814513005 -0.000021656070 -1146.40864817521 -0.000503045153 -1146.40865122175 -0.000003046537 -1146.40865013694 0.000001084808 -1146.40865195127 -0.000001814329 -1146.40865203879 -0.000000087524 -1146.40865204468 -0.000000005888 -1146.40865204490 -0.000000000219 -1146.40865204497 -0.000000000072 -1146.40865204500 -0.000000000035 -1146.40865205 18 1.141975001887e+03 -7.046965231691e+03 2.574322122130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -3.99803840e-01 1.19796923e+00 1.10860635e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 7 7 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 1 1 0.003354291 -0.004080513 0.018098827 -0.010902798 0.013464268 -0.067708101 -0.006317273 -0.024268970 0.066178620 -0.007256063 -0.004215846 0.018270916 0.011692015 -0.003653381 -0.064269807 0.005774737 -0.000622517 0.011086842 -0.003178495 0.010663105 -0.011006692 -0.002711861 0.004266978 0.007894721 -0.008988218 -0.005434511 0.002847541 -0.000755821 0.005150421 -0.005619593 0.004704000 -0.002046430 0.004890314 0.017649128 -0.019958018 0.059301783 0.002711261 0.032955410 -0.059669281 0.002850006 -0.004320791 -0.013641108 -0.000570766 -0.015088234 0.001647048 -0.004969354 0.000720944 0.005589236 -0.027369864 -0.013055949 0.060257420 0.009839366 -0.003523225 0.004945174 0.008035344 -0.009517603 0.002834218 -0.001634831 -0.006355786 -0.010777209 0.002558138 -0.000030575 0.005141362 -0.003091767 0.002739888 -0.008242371 0.002719702 0.007200817 0.006960067 0.000229897 0.010260470 -0.002590449 0.001022415 -0.005878798 -0.003937929 0.003233112 0.005731357 -0.018993988 0.003756798 0.003625620 0.001896831 -0.003712107 0.002570833 -0.002452556 0.002835467 -0.005077123 -0.001826723 0.000050945 -0.002581547 -0.003901864 0.002714587 0.003845777 0.000188707 -0.003007719 -0.001784630 0.005193832 -0.000416174 -0.003156674 -0.004711605 0.000062817 -0.000279019 0.002102954 -0.002104785 -0.000162535 0.003797754 -0.001571411 0.004677370 0.006098242 0.005739172 0.003890610 -0.003966099 0.004287844 -0.002182818 -0.004189313 -0.005606610 0.003984909 0.000018650 -0.003980081 0.000463430 -0.003764362 -0.003061860 0.006953386 -0.002181359 0.003723896 0.004635507 -0.004647752 -0.000760732 0.001712723 0.000609883 0.001025992 -0.000299614 0.000662979 0.001805311 -0.002159842 0.004294888 -0.001224007 0.001389365 -0.004673759 0.001077769 0.003741748 0.003209250 -0.000261413 0.005090014 -0.001246140 0.067708101 0.014798807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.43308530461 -1146.43309708937 -0.000011784758 -1146.43334859398 -0.000251504606 -1146.43334962069 -0.000001026710 -1146.43334820264 0.000001418044 -1146.43335069342 -0.000002490780 -1146.43335082748 -0.000000134060 -1146.43335083168 -0.000000004197 -1146.43335083183 -0.000000000150 -1146.43335083192 -0.000000000090 -1146.43335083194 -0.000000000015 -1146.43335083 11 1.140918244553e+03 -6.639691700158e+03 2.371414366647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.828247 -18.781997 -18.781553 -18.745646 -18.728893 -14.039105 -14.010340 -10.047036 -10.027521 -10.013827 -9.966241 -9.965190 -9.943569 -9.937102 -9.921972 -9.920728 -9.908178 -9.903021 -9.902349 -9.901738 -9.900733 -9.896438 -9.893286 -9.884804 -1.030067 -0.986102 -0.958653 -0.951248 -0.905756 -0.860609 -0.838935 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0.235342 0.240257 0.249229 0.254594 0.260343 0.267907 0.268673 0.274021 0.278632 0.282451 0.288229 0.289665 0.297049 0.300565 0.311301 0.313784 0.328705 0.332977 0.336904 0.343086 0.346795 0.349252 0.353019 0.357841 0.361640 0.367196 0.371736 0.375386 0.378381 0.387542 0.395285 0.401072 0.403647 0.408037 0.411932 0.421087 0.430431 0.431332 0.440832 0.449384 0.458467 0.461375 0.474824 0.475735 0.480246 0.492684 0.497200 0.499953 0.508983 0.510968 0.540218 0.545571 0.553341 0.563047 0.586236 0.597537 0.609977 0.621347 0.626313 0.631556 0.636910 0.657101 0.666815 0.674956 0.684235 0.701997 0.709846 0.723614 0.734751 0.745679 0.756670 0.792570 0.798064 0.811966 0.819397 0.822594 0.831192 0.833190 0.852955 0.853647 0.862575 0.873483 0.884771 0.894238 0.916338 0.916569 0.938700 0.950843 0.953239 0.966947 0.983535 0.998499 1.001770 1.018865 1.026445 1.035943 1.039510 1.045356 1.056302 1.068532 1.084573 1.093059 1.101710 1.113610 1.127021 1.129195 1.131917 1.141826 1.154074 1.165899 1.185051 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105.848017 105.840852 105.845290 105.846333 105.843648 1.140918244553D+03 PT18384.800S 2018-04-17T01:21:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O N N 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 H H -0.248992 -0.211341 -0.257797 -0.263891 -0.269601 -0.422973 -0.356403 -0.030630 -0.178255 -0.757163 -0.703511 0.187488 0.281559 -0.567087 -0.408221 -0.505972 0.298083 -0.508316 0.481931 -0.376329 -0.412183 -0.252836 -0.243229 -0.230860 0.211517 0.291717 0.219793 0.250105 0.227390 0.236407 0.226823 0.222486 0.325063 0.246425 0.260803 0.242080 0.238641 0.343913 0.236831 0.244007 0.235026 0.222364 0.240954 0.289184 0.240784 0.236615 0.235318 0.232286 0.00000 -14.03910 -14.01034 -10.04704 -10.02752 -10.01383 -9.96624 -9.96519 -9.94357 -9.93710 -9.92197 -9.92073 -9.90818 -9.90302 -9.90235 -9.90174 -9.90073 -9.89644 -9.89329 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22.30240 22.37735 22.38679 22.41376 22.48982 22.52817 22.54797 22.55552 22.55935 22.60423 22.62382 22.63456 22.64289 22.65540 22.66079 22.67871 22.78110 31.49769 31.50342 41.49398 41.52942 41.53710 41.55585 41.56907 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 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0.25921 0.51615 0.25729 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 O O O O O N N 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 H H -0.253770 -0.246650 -0.307660 -0.286444 -0.321961 -0.404170 -0.366249 -0.039066 -0.161352 -0.723063 -0.693985 0.185084 0.284414 -0.527928 -0.384269 -0.497960 0.308667 -0.474719 0.463834 -0.367200 -0.387117 -0.230942 -0.227036 -0.235271 0.230591 0.297403 0.222481 0.227162 0.215904 0.220395 0.212828 0.233782 0.326926 0.220356 0.258594 0.256480 0.227305 0.373181 0.239226 0.247264 0.243162 0.216986 0.240591 0.275417 0.232403 0.225301 0.224522 0.226554 0.00000 -1.65207889e+00 1.59256570e+00 1.60562417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1992 4.0479 0.4081 5.8468 -116.4567 -141.5097 -141.4594 -0.8604 -2.5550 -1.7339 16.6852 -8.3678 -8.3175 -0.8604 -2.5550 -1.7339 -261.3555 64.5245 1.0462 -64.5526 109.0094 94.2703 -6.7618 17.7704 30.5217 -41.5725 -13290.9694 -3602.2431 -1077.6931 1844.1073 269.1669 1982.5888 -407.8103 721.9501 -365.8730 -2883.6797 -2544.2326 -822.2560 -96.1005 290.1147 696.5542 0 -1146.4333508 4.698E-9 1.215E-5 12.4050523,-6.2212232,-6.1838292,-0.6396971,-1.8996064,-1.2891329 C01 [X(C17H24N2O5)] -1.6520789 1.5925657 0.1605624 @ 0.000002220 -0.000021240 -0.000020654 -0.000018489 -0.000005545 -0.000032657 -0.000007268 0.000014271 -0.000035764 0.000022528 0.000015566 0.000010707 -0.000003443 0.000015776 0.000008233 0.000025816 0.000016889 -0.000005058 0.000002901 0.000012358 0.000004372 -0.000038359 -0.000029198 -0.000020671 0.000009806 0.000034937 -0.000011893 0.000002706 -0.000001492 0.000002211 0.000015454 0.000010978 0.000010889 0.000006782 0.000000350 0.000061150 -0.000012443 -0.000021179 0.000027731 0.000019266 -0.000011017 0.000008459 0.000000487 0.000015715 -0.000007776 -0.000008930 0.000016549 -0.000005549 -0.000020159 -0.000022706 -0.000027532 -0.000012240 -0.000009612 0.000007158 0.000004282 0.000010470 0.000013003 -0.000004617 -0.000001282 0.000009150 0.000003865 0.000001325 -0.000005900 -0.000000021 0.000004513 0.000006805 -0.000003833 -0.000004804 0.000004864 0.000001926 0.000001406 0.000001240 0.000002254 0.000000920 0.000000579 0.000005583 -0.000005791 -0.000002151 -0.000004091 0.000002866 0.000000035 0.000003509 0.000008549 -0.000001099 0.000001477 0.000001573 0.000009819 -0.000004940 -0.000003075 -0.000004083 0.000003032 -0.000002083 -0.000005346 -0.000006759 -0.000007654 0.000000337 -0.000002438 -0.000002985 0.000002454 0.000001837 -0.000004389 0.000006483 -0.000001639 0.000006720 -0.000008664 -0.000001548 -0.000007400 -0.000002105 -0.000000291 -0.000008054 -0.000005760 0.000003702 -0.000010392 0.000005132 0.000000527 -0.000002118 -0.000003894 -0.000001707 -0.000001521 -0.000000194 0.000001517 -0.000009926 -0.000007406 0.000001015 -0.000003041 0.000001397 0.000006001 0.000004763 -0.000001751 0.000004437 -0.000001025 -0.000001401 -0.000001080 -0.000000172 0.000001216 0.000002123 0.000001064 0.000004286 -0.000001048 0.000000289 0.000004147 0.000000290 -0.000000148 0.000005454 312.19229999999976 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000294934 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28838.inp" -scrdir="/scratch/" chk=000294934-Freq.chk nprocshared=4 mem=3GB #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 000294934 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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| 0.000181 0.000050 0.064527 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.198168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.9257351555 288 672 288 90 90 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 48 48 48 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 0 312.19229999999976 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329081 0.000000 4.927323 4.739369 0.000000 9.430882 8.971926 4.506298 0.000000 9.779532 8.765491 5.131687 2.365925 0.000000 3.644469 2.743306 2.324269 6.352823 6.370067 0.000000 7.596785 6.882276 2.821929 2.271323 2.351511 4.407448 0.000000 3.004796 3.488611 3.728556 7.736610 8.305588 2.551267 6.256052 0.000000 2.404485 2.476552 2.850023 7.238122 7.591513 1.468500 5.457201 1.573269 0.000000 3.678233 3.534820 4.820251 8.554394 8.837470 3.096791 7.024877 1.545621 2.587753 0.000000 4.366923 4.838841 3.384586 6.765204 7.644462 3.078252 5.659662 1.544292 2.559777 2.550411 0.000000 1.385965 1.254929 4.114266 8.544964 8.670727 2.421374 6.598372 2.550172 1.529802 3.049133 3.910494 0.000000 4.706801 3.960469 1.275411 5.022033 5.109066 1.381261 3.043015 3.497039 2.497906 4.242024 3.471502 3.611443 0.000000 5.985589 4.755582 2.467697 4.614542 4.042708 2.465734 2.497499 4.784195 3.857506 5.198024 4.701730 4.751640 1.534426 0.000000 7.031294 5.956150 2.876574 3.671146 2.908773 3.771769 1.464715 6.033961 5.013124 6.638927 5.786349 5.906284 2.556779 1.546770 0.000000 1.486353 2.748707 6.277462 10.774960 10.972037 4.850360 8.845746 4.352562 3.784827 4.709513 5.789692 2.436323 5.961374 7.105047 8.140066 0.000000 8.939076 8.175302 4.118118 1.412263 1.263945 5.660558 1.370109 7.420078 6.745187 8.109126 6.673919 7.922742 4.327928 3.580799 2.482082 10.200331 0.000000 10.900942 10.393001 5.985581 1.498602 2.778011 7.750906 3.645215 9.081002 8.671195 9.820679 8.023680 9.995307 6.443798 5.898765 4.930013 12.252776 2.457832 0.000000 11.301382 10.741659 6.518645 2.497309 3.430044 8.033477 4.393931 9.157688 8.970014 9.728321 7.998112 10.352634 6.843375 6.264488 5.594244 12.686303 3.268126 1.515029 0.000000 11.587729 10.767252 6.948979 3.334759 3.300184 8.125522 4.712931 9.396467 9.208774 9.760428 8.338198 10.522552 7.017895 6.192895 5.636182 12.923047 3.563582 2.546964 1.419612 0.000000 11.654401 11.315204 7.016831 3.368402 4.761756 8.572697 5.321352 9.326372 9.345564 9.925625 8.015516 10.804831 7.460503 7.110363 6.607336 13.090441 4.389275 2.546793 1.417967 2.446339 0.000000 12.192846 11.354070 7.786600 4.581961 4.563498 8.735246 5.828340 9.782950 9.789263 9.984495 8.675054 11.118072 7.767229 6.974018 6.665496 13.534434 4.814411 3.845498 2.456863 1.412502 2.823013 0.000000 12.256934 11.875956 7.848356 4.608472 5.712588 9.153792 6.332165 9.716340 9.918927 10.146776 8.366030 11.386463 8.170595 7.801680 7.506289 13.695060 5.455924 3.847710 2.459213 2.828199 1.413054 2.447786 0.000000 12.518126 11.896170 8.205732 5.107891 5.632973 9.232118 6.553949 9.940026 10.132610 10.176871 8.690564 11.538130 8.314326 7.741662 7.534020 13.911151 5.634720 4.356461 2.841432 2.451295 2.448212 1.415159 1.414448 0.000000 2.610329 3.805587 4.425309 8.532409 9.244273 3.445999 7.106427 1.108270 2.150216 2.172766 2.170891 2.711051 4.376496 5.756358 6.925882 3.898633 8.299263 9.894496 10.019629 10.347576 10.114567 10.746988 10.523379 10.834117 0.000000 2.607657 3.226871 2.412864 6.879970 7.477151 2.086346 5.205219 2.180646 1.106208 3.519312 2.735120 2.165888 2.564471 4.069540 4.941442 4.041290 6.518294 8.346563 8.779439 9.177904 9.120189 9.862019 9.809156 10.163964 2.453304 0.000000 4.449027 4.575010 5.607287 9.095434 9.516348 4.109970 7.760808 2.186299 3.544037 1.104804 2.777113 4.040973 5.142851 6.084602 7.506933 5.420446 8.766420 10.292156 10.074373 10.115191 10.133125 10.212036 10.230389 10.270630 2.523955 4.347996 0.000000 3.265711 2.979147 5.436445 9.382816 9.515113 3.455190 7.693937 2.217503 2.856512 1.105802 3.527730 2.718341 4.762831 5.677349 7.138246 4.007584 8.837431 10.687096 10.658543 10.650425 10.927703 10.907220 11.178871 11.170101 2.531252 3.854392 1.785233 0.000000 4.395567 3.698724 4.631543 8.026037 8.105155 2.813601 6.480547 2.197758 2.868958 1.106172 2.820993 3.468064 3.856126 4.534785 6.034503 5.422213 7.484812 9.234784 9.074884 8.980509 9.353658 9.166991 9.533725 9.443688 3.100324 3.858419 1.782740 1.790777 0.000000 5.015370 5.007981 3.072061 6.023841 6.752362 2.810461 4.930435 2.197247 2.857914 2.808736 1.105028 4.281031 2.977610 3.954669 5.068349 6.422099 5.857091 7.234279 7.125307 7.357632 7.220705 7.667800 7.537356 7.756664 3.098902 3.153191 3.126106 3.841489 2.627618 0.000000 5.021594 5.647497 4.436876 7.448328 8.437609 4.107257 6.562542 2.186311 3.523466 2.795970 1.105463 4.722700 4.539085 5.684098 6.778422 6.370080 7.472909 8.606913 8.432758 8.773176 8.286435 8.961645 8.486198 8.824225 2.508264 3.732832 2.565943 3.807066 3.175059 1.786969 0.000000 4.481818 5.233133 2.986860 6.347643 7.480081 3.380694 5.367796 2.205256 2.778218 3.520724 1.104003 4.183536 3.473425 4.822985 5.665037 5.955410 6.398756 7.642166 7.763405 8.278432 7.746419 8.739995 8.238452 8.723532 2.534534 2.492475 3.800307 4.391514 3.833786 1.781753 1.793755 0.000000 3.896725 2.368632 3.231318 6.943966 6.637822 1.024196 4.909235 3.087851 2.131458 3.160245 3.815345 2.529861 2.089379 2.605749 4.033382 4.879339 6.098912 8.288864 8.516350 8.449597 9.137465 9.004595 9.654174 9.593091 3.984875 2.951441 4.220551 3.297207 2.693859 3.474434 4.746634 4.288152 0.000000 5.917623 4.316971 3.300798 5.598724 4.691222 2.605325 3.440578 5.084686 4.040805 5.287701 5.299219 4.600848 2.181720 1.107461 2.183005 6.859643 4.446189 6.827071 7.187424 6.979356 8.099088 7.717326 8.744582 8.571757 6.041538 4.425098 6.251016 5.571418 4.584962 4.616284 6.279259 5.539867 2.329528 0.000000 6.559786 5.329174 3.018444 4.478442 3.889350 2.916315 2.725772 4.889553 4.290878 5.111065 4.604312 5.307968 2.159700 1.107514 2.174430 7.727207 3.514222 5.622470 5.727465 5.513076 6.522592 6.135485 7.058133 6.883838 5.943785 4.622472 5.867860 5.714932 4.300248 3.674955 5.455733 4.869272 2.993213 1.783081 0.000000 7.936810 6.640833 3.958195 3.906251 2.428654 4.599625 2.079776 6.927461 5.936995 7.372966 6.692832 6.744183 3.506932 2.184841 1.103034 8.976328 2.525730 4.919977 5.530018 5.346846 6.694460 6.378332 7.545721 7.409305 7.868552 5.965681 8.231860 7.841944 6.657698 5.888009 7.645750 6.656756 4.674044 2.486798 2.521540 0.000000 6.773028 5.776519 2.966176 4.263257 3.631855 3.926118 2.115033 6.244549 5.020812 6.972475 6.160727 5.738691 2.794366 2.181298 1.107360 7.791336 3.183211 5.560886 6.416968 6.572535 7.422037 7.674743 8.415246 8.530083 7.026852 4.815768 7.911068 7.361926 6.491184 5.602726 7.214801 5.931478 4.212048 2.536970 3.089711 1.789836 0.000000 7.072250 6.660636 2.158134 2.410414 3.256260 4.132794 1.025057 5.686920 4.959569 6.624442 4.995070 6.199692 2.772809 2.781637 2.133375 8.387868 2.091034 3.903848 4.643186 5.180635 5.337137 6.234698 6.366830 6.765010 6.452534 4.563342 7.317404 7.339805 6.214632 4.387690 5.890597 4.560177 4.818659 3.816027 3.060728 2.993309 2.535385 0.000000 2.059487 3.810660 6.880941 11.378872 11.748573 5.677895 9.549328 4.842328 4.461389 5.317889 6.193511 3.309413 6.725516 7.969479 8.951339 1.098351 10.906273 12.861066 13.312382 13.634353 13.637409 14.247758 14.251276 14.548853 4.163518 4.545003 5.884316 4.676396 6.154973 6.958536 6.669492 6.259642 5.824984 7.811497 8.587251 9.840982 8.576699 9.006167 0.000000 2.131850 2.755063 6.354503 10.782100 10.836220 5.004553 8.761097 5.033105 4.154448 5.435347 6.425870 2.740556 6.007913 7.034457 7.948203 1.102466 10.123217 12.268149 12.802576 13.024406 13.308193 13.719546 13.990030 14.189360 4.723461 4.330332 6.258968 4.747028 6.003343 6.954193 7.126080 6.522168 4.966753 6.693048 7.772282 8.737856 7.478433 8.373698 1.816471 0.000000 2.134361 2.717460 6.805272 11.263402 11.335062 5.077309 9.301114 4.492004 4.125197 4.475323 6.014463 2.721493 6.321884 7.356538 8.524494 1.102636 10.629275 12.715968 13.049437 13.184295 13.458131 13.708767 13.973044 14.096081 4.115725 4.628963 5.126354 3.582945 5.163135 6.589562 6.506611 6.367104 4.923672 7.017403 7.879440 9.290849 8.270459 8.907571 1.817821 1.799016 0.000000 11.286453 10.975798 6.392347 2.049184 3.742400 8.343927 4.289918 9.521059 9.134606 10.380613 8.401740 10.483574 7.026070 6.660391 5.659497 12.657740 3.267674 1.101769 2.177774 3.439199 2.686035 4.612872 4.084242 4.872466 10.250775 8.695571 10.821697 11.267195 9.883700 7.712907 8.949574 7.898099 8.970464 7.631013 6.466797 5.768046 6.162381 4.349958 13.192460 12.683628 13.189534 0.000000 11.386549 10.710624 6.482482 2.117174 2.391058 8.156182 3.863518 9.721283 9.182144 10.413149 8.774468 10.420504 6.828416 6.086490 4.953892 12.681049 2.539170 1.103824 2.176759 2.719848 3.408542 4.104344 4.592086 4.870650 10.570252 8.888510 10.955401 11.220063 9.771227 7.950799 9.425366 8.428454 8.605637 6.901551 5.869541 4.730844 5.529705 4.345455 13.340556 12.612681 13.136096 1.812514 0.000000 11.487036 10.494296 6.866886 3.372730 2.584306 7.946386 4.404922 9.480670 9.137382 9.811401 8.563989 10.358688 6.819325 5.806566 5.133190 12.761602 3.202856 2.737454 2.172191 1.095808 3.434394 2.186359 3.923868 3.448898 10.467426 9.139422 10.265888 10.625997 8.983331 7.558871 9.104108 8.530618 8.182903 6.483642 5.195135 4.663355 6.047303 5.061993 13.528035 12.780482 13.013475 3.763808 2.518392 0.000000 11.622598 11.486652 7.005566 3.447642 5.261272 8.755649 5.513650 9.372902 9.396808 10.115423 8.014836 10.877920 7.623160 7.454889 6.901634 13.077044 4.693747 2.748824 2.178264 3.440024 1.097147 3.920158 2.178843 3.442105 10.071492 9.053532 10.310970 11.128485 9.648662 7.336347 8.270830 7.609821 9.417639 8.497671 6.980197 7.120365 7.607685 5.359825 13.550130 13.305260 13.517289 2.459078 3.726069 4.338003 0.000000 12.569233 11.557923 8.328642 5.387989 4.938884 9.039773 6.360788 10.170029 10.171198 10.221870 9.157708 11.428378 8.152057 7.224802 7.001783 13.860327 5.384001 4.721820 3.448055 2.176348 3.918978 1.095969 3.441309 2.180199 11.178564 10.346518 10.452584 11.096736 9.328920 8.106078 9.443093 9.331477 9.190663 7.843442 6.328549 6.585640 8.042193 6.870465 14.626973 14.031210 13.961255 5.569703 4.811825 2.518560 5.016123 0.000000 12.679196 12.454520 8.430473 5.427149 6.734893 9.747447 7.164715 10.055901 10.391703 10.502013 8.631848 11.888266 8.824339 8.597365 8.377419 14.137541 6.378218 4.724099 3.450405 3.924130 2.178638 3.441863 1.095936 2.180281 10.793971 10.256493 10.484662 11.567071 9.960641 7.885775 8.627776 8.482166 10.295348 9.568284 7.853056 8.499123 9.264374 7.081751 14.632766 14.497518 14.418961 4.779587 5.538778 5.019790 2.508408 4.348176 0.000000 13.124471 12.488597 9.014500 6.170279 6.614679 9.877654 7.510529 10.436858 10.751506 10.553488 9.183601 12.145081 9.059539 8.500351 8.421423 14.507283 6.648534 5.452587 3.937558 3.444595 3.441886 2.182318 2.180768 1.096128 11.326716 10.852636 10.554195 11.551887 9.807002 8.254764 9.210296 9.303713 10.193305 9.286257 7.573177 8.283127 9.448966 7.709542 15.143821 14.837457 14.629972 5.948453 5.946441 4.356494 4.347961 2.513195 2.512217 0.000000 C17H24N2O5 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 0 312.19229999999976 AuxInfo=1/0/N:10,11,16,24,22,23,20,21,14,15,18,8,19,13,9,12,17,7,6,3,2,5,1,4/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:48OO1O1OO1NNCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s1s2s9;s3s6;s13;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s8;s9;s10;s10;s10;s11;s11;s11;s6;s14;s14;s15;s15;s7;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533552 0.0761557 0.0704804 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= 18528 NPrTT= 94104 LenC2= 14196 LenP2D= 42891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.10D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 265 266 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.89575521669 -1145.70195942861 0.193795788076 -1146.23260060724 -0.530641178626 -1146.22877315286 0.003827454382 -1146.34512655205 -0.116353399193 -1146.43095326605 -0.085826713996 -1146.43239437936 -0.001441113310 -1146.43297547337 -0.000581094011 -1146.43301830561 -0.000042832244 -1146.43330141698 -0.000283111372 -1146.43329090974 0.000010507239 -1146.43330488676 -0.000013977012 -1146.43330473475 0.000000152009 -1146.43330496040 -0.000000225653 -1146.43330497448 -0.000000014080 -1146.43330497527 -0.000000000785 -1146.43330497544 -0.000000000170 -1146.43330497542 0.000000000016 -1146.43330498 18 1.140918567527e+03 -6.639692266466e+03 2.371414658808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 630000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.20D+02 6.58D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.54D+02 2.69D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.29D-01 6.89D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.51D-04 8.55D-04. 93 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.45D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D-12 9.46D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.78D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.008 -19.149 200.389 -2.566 -6.724 191.728 325.021 -27.764 340.299 -8.371 -31.680 408.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5981.700S 2018-04-17T01:46:41.000+02:00 -18.82824 -18.78198 -18.78157 -18.74564 -18.72889 -14.03910 -14.01035 -10.04702 -10.02753 -10.01382 -9.96624 -9.96519 -9.94357 -9.93710 -9.92197 -9.92073 -9.90817 -9.90302 -9.90234 -9.90173 -9.90073 -9.89643 -9.89329 -9.88479 -1.03006 -0.98611 -0.95865 -0.95124 -0.90576 -0.86061 -0.83894 -0.77138 -0.74775 -0.71250 -0.69356 -0.68933 -0.66840 -0.65082 -0.62448 -0.62249 -0.59010 -0.54949 -0.54105 -0.53677 -0.53282 -0.52178 -0.51696 -0.48084 -0.47720 -0.45336 -0.45134 -0.44212 -0.43659 -0.43542 -0.42148 -0.41617 -0.40954 -0.40807 -0.39733 -0.39124 -0.38870 -0.38741 -0.37268 -0.36843 -0.36640 -0.36037 -0.35772 -0.35087 -0.34624 -0.34300 -0.34037 -0.33171 -0.32656 -0.32240 -0.31827 -0.30750 -0.30344 -0.30205 -0.29815 -0.29775 -0.28401 -0.27676 -0.25019 -0.23364 -0.23085 -0.22066 -0.22016 -0.21794 -0.21137 -0.20531 -0.06551 -0.04085 -0.03711 -0.03223 0.01001 0.02296 0.04771 0.06734 0.07803 0.08692 0.09543 0.10163 0.10446 0.10696 0.11168 0.11379 0.11686 0.12084 0.12557 0.13284 0.13508 0.13862 0.14181 0.14351 0.14780 0.15305 0.15627 0.15890 0.16115 0.16518 0.16992 0.17409 0.17499 0.17532 0.18252 0.18359 0.18816 0.19135 0.19639 0.20299 0.20352 0.21118 0.22396 0.22777 0.22980 0.23534 0.24028 0.24924 0.25460 0.26035 0.26791 0.26868 0.27404 0.27867 0.28246 0.28825 0.28968 0.29706 0.30058 0.31132 0.31380 0.32872 0.33298 0.33689 0.34311 0.34681 0.34927 0.35302 0.35782 0.36163 0.36719 0.37174 0.37540 0.37839 0.38754 0.39529 0.40109 0.40365 0.40808 0.41198 0.42111 0.43044 0.43133 0.44085 0.44937 0.45848 0.46139 0.47483 0.47575 0.48026 0.49270 0.49720 0.49997 0.50899 0.51098 0.54024 0.54559 0.55334 0.56307 0.58624 0.59753 0.60996 0.62134 0.62631 0.63153 0.63691 0.65711 0.66682 0.67493 0.68423 0.70199 0.70986 0.72360 0.73473 0.74570 0.75668 0.79258 0.79808 0.81195 0.81939 0.82260 0.83120 0.83319 0.85295 0.85364 0.86258 0.87348 0.88477 0.89424 0.91635 0.91657 0.93869 0.95085 0.95325 0.96694 0.98354 0.99850 1.00177 1.01883 1.02644 1.03595 1.03950 1.04536 1.05630 1.06854 1.08455 1.09305 1.10173 1.11363 1.12702 1.12920 1.13192 1.14183 1.15407 1.16590 1.18507 1.19392 1.20895 1.23446 1.25472 1.26921 1.31036 1.32773 1.33246 1.36848 1.39804 1.44457 1.49076 1.49992 1.67215 1.68559 1.71232 1.73698 1.76142 22.30241 22.37735 22.38680 22.41377 22.48982 22.52817 22.54797 22.55552 22.55935 22.60423 22.62382 22.63456 22.64289 22.65540 22.66079 22.67871 22.78110 31.49768 31.50342 41.49399 41.52943 41.53708 41.55586 41.56908 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 O O O O O N N 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 H H -0.253784 -0.246675 -0.307708 -0.286407 -0.321971 -0.404305 -0.366385 -0.039269 -0.161271 -0.723017 -0.693842 0.185159 0.284628 -0.527998 -0.384128 -0.497930 0.308664 -0.474742 0.464128 -0.367343 -0.387150 -0.230960 -0.227051 -0.235270 0.230611 0.297388 0.222471 0.227169 0.215906 0.220377 0.212805 0.233743 0.326939 0.220354 0.258588 0.256449 0.227275 0.373183 0.239217 0.247250 0.243154 0.216985 0.240579 0.275421 0.232395 0.225303 0.224522 0.226545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.253784 -0.246675 -0.307708 -0.286407 -0.321971 -0.077366 0.006798 0.191342 0.136116 -0.057471 -0.026918 0.185159 0.284628 -0.049056 0.099595 0.231692 0.308664 -0.017178 0.464128 -0.091922 -0.154756 -0.005657 -0.002529 -0.008725 0.00000 2.06928406e+00 9.79985740e-01 2.19099025e-01 2.43008341e+02 -1.91491521e+01 2.00388722e+02 -2.56616260e+00 -6.72416908e+00 1.91728494e+02 -5.3304 -2.8315 -0.0005 -0.0004 0.0005 2.5756 9.0675 20.0849 22.9298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5752 18.4276 22.6811 26.5083 43.6194 49.3465 58.9943 62.8974 69.2567 81.9177 86.9283 102.9916 109.2452 116.5141 153.1295 160.9015 195.7800 204.4990 217.8097 221.5134 238.4588 261.3727 276.8087 288.0092 301.4476 318.8231 335.0427 366.8409 395.9891 403.9836 407.9908 453.1811 466.7211 517.1071 559.3973 587.2539 597.1679 616.0732 617.3865 633.2711 646.5954 681.3908 696.3335 705.1494 717.8316 729.4437 757.2940 807.2404 815.1388 826.4061 847.9693 858.0940 873.5609 917.5404 920.5663 934.1211 944.8069 959.9771 960.8096 977.1419 981.0495 983.4733 990.2541 999.2004 1011.0911 1026.8609 1043.3272 1052.5824 1089.6617 1112.5589 1116.4868 1123.9529 1140.8706 1151.0257 1171.9402 1175.3070 1181.9110 1188.0224 1190.0206 1194.2174 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