Gaussian 09 GINC-KIMIK2110 CBGUSER 000131588 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.17649999999975 0 1 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1282.inp" -scrdir="/scratch/" chk=000131588.chk nprocshared=8 mem=21GB #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 000131588 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 16 16 16 16 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 13 14 14 21 10 42 11 44 12 45 22 46 25 47 26 48 25 11 12 27 13 28 14 29 22 30 31 17 19 25 32 18 20 21 18 33 34 35 36 20 37 38 23 24 39 40 26 41 26 43 1.4286 1.4257 1.4273 1.3648 1.4284 0.9725 1.4252 0.9724 1.4273 0.9726 1.4159 0.9726 1.3554 0.9809 1.3611 0.9726 1.2221 1.5288 1.5287 1.0971 1.5305 1.097 1.5287 1.0973 1.5255 1.0986 1.0979 1.5263 1.5308 1.5023 1.0986 1.5064 1.4059 1.4036 1.5286 1.0966 1.0981 1.0971 1.0968 1.5101 1.0981 1.0975 1.4039 1.3944 1.095 1.0937 1.3944 1.088 1.3913 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 13 14 10 11 12 22 25 26 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 22 1 1 1 2 2 12 17 17 17 19 19 25 18 18 20 15 15 15 18 18 33 16 16 16 17 17 35 15 15 15 20 20 37 16 16 19 2 2 16 6 6 6 13 13 39 20 20 26 21 21 26 7 7 9 8 8 23 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 42 44 45 46 47 48 11 12 27 12 27 27 10 13 28 13 28 28 10 14 29 14 29 29 11 22 30 22 30 30 2 12 31 12 31 31 19 25 32 25 32 32 20 21 21 18 33 34 33 34 34 17 35 36 35 36 36 20 37 38 37 38 38 19 23 23 16 24 24 13 39 40 39 40 40 26 41 41 26 43 43 9 15 15 23 24 24 112.5526 116.9386 107.3484 107.996 107.4081 107.6223 111.9289 108.9645 108.0203 109.4475 106.4303 111.2286 110.7313 110.8196 109.3127 109.3077 107.3955 110.7833 109.3834 110.5864 109.396 108.2547 107.0369 111.3302 109.9499 110.7537 109.9493 107.5469 108.4831 111.7262 111.0516 107.9557 109.7375 110.522 109.9722 107.9357 109.4341 109.2035 111.489 110.6368 109.4074 111.2762 106.9556 106.8856 121.6146 118.9266 119.3984 112.2509 110.8078 108.6881 109.1837 109.0463 106.694 113.4187 108.3393 110.1041 109.6783 107.8588 107.2688 114.5867 108.4662 109.8781 107.0124 109.4027 107.2026 121.8817 119.3224 118.749 120.925 118.3856 120.6887 108.5674 107.745 108.3679 111.4616 111.7451 108.8262 120.7191 119.8426 119.4383 119.9295 120.5618 119.4971 124.2678 110.6836 125.0485 119.9995 120.0766 119.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 14 14 14 13 13 13 21 21 21 14 14 42 42 42 44 44 44 45 45 45 46 46 46 47 47 48 48 3 3 3 12 12 12 27 27 27 3 3 3 11 11 11 27 27 27 4 4 4 10 10 10 28 28 28 5 5 5 10 10 10 29 29 29 1 1 1 11 11 11 30 30 30 19 19 19 25 25 25 32 32 32 17 17 17 25 25 25 32 32 32 17 17 19 19 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 15 15 15 33 33 33 34 34 34 15 15 37 37 38 38 16 16 19 19 2 2 16 16 20 20 41 41 21 21 43 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 13 13 13 14 14 14 14 14 14 21 21 10 10 10 11 11 11 12 12 12 22 22 22 25 25 26 26 11 11 11 11 11 11 11 11 11 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 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 18 18 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 11 22 30 2 12 31 1 12 31 16 24 11 12 27 10 13 28 10 14 29 13 39 40 9 15 23 24 4 13 28 4 13 28 4 13 28 5 14 29 5 14 29 5 14 29 1 22 30 1 22 30 1 22 30 1 2 31 1 2 31 1 2 31 6 39 40 6 39 40 6 39 40 18 33 34 18 33 34 18 33 34 20 37 38 20 37 38 20 37 38 7 9 7 9 7 9 17 35 36 17 35 36 19 23 19 23 2 24 2 24 16 35 36 16 35 36 16 35 36 16 23 16 23 16 23 26 41 26 41 26 43 26 43 8 24 8 24 8 23 8 23 63.2098 -174.934 -58.4079 178.8967 -62.1797 58.4657 -59.1947 -179.6991 61.5622 119.6804 -60.0026 -178.18 -56.937 62.8714 -62.0893 59.3219 179.3346 179.0694 57.5899 -61.8382 -58.0875 62.759 -179.6434 0.0925 179.9773 -179.903 0.1013 -69.8074 169.6789 47.5232 170.0622 49.5484 -72.6073 46.3705 -74.1433 163.7011 72.5454 -167.8511 -44.7284 -168.1725 -48.569 74.5537 -44.5311 75.0724 -161.8049 -176.3998 64.2666 -56.328 -55.8831 -175.2166 64.1888 65.567 -53.7665 -174.3611 174.1569 -65.8316 53.054 53.8778 173.8894 -67.2251 -68.7839 51.2277 170.1133 58.795 -59.7289 178.2582 179.5387 61.0148 -60.9981 -58.0763 -176.6002 61.3869 -57.3961 -179.7594 63.3076 67.0046 -55.3586 -172.2916 -175.4951 62.1417 -54.7913 41.1825 -78.2905 164.8182 -82.8582 157.6689 40.7775 160.7444 41.2714 -75.6199 88.0317 -92.0845 -147.4462 32.4376 -31.0058 148.8779 -19.1367 102.8806 -140.0956 163.7064 -74.2763 42.7475 3.73 -178.7935 -179.1262 -1.6497 -1.2143 178.4614 -178.4353 1.2403 45.7909 -75.4779 168.0058 169.0704 47.8017 -68.7146 -74.706 164.0253 47.509 -14.9939 167.5156 105.2886 -72.2019 -138.8834 43.6262 1.1532 -178.8634 178.7092 -1.3074 179.3843 -1.8637 -0.2995 178.4526 179.7913 -0.213 -0.1922 179.8035 179.7755 -0.2202 1.0101 -178.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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= 20100 NPrTT= 102990 LenC2= 17128 LenP2D= 52812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.93D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00480 0.00544 0.00575 0.00715 0.00829 0.00951 0.00986 0.01152 0.01210 0.01342 0.01466 0.01635 0.01692 0.02067 0.02099 0.02175 0.02182 0.02196 0.02205 0.02411 0.02777 0.02978 0.03076 0.03293 0.03523 0.04029 0.04219 0.04611 0.04703 0.04858 0.04922 0.04972 0.05064 0.05340 0.05386 0.05505 0.05666 0.05739 0.05803 0.05927 0.06139 0.06626 0.06678 0.06778 0.06912 0.07210 0.07695 0.07811 0.07905 0.08724 0.08943 0.09275 0.09533 0.09764 0.10141 0.11032 0.11824 0.12091 0.12708 0.14019 0.14213 0.15055 0.15849 0.15967 0.15970 0.16074 0.16573 0.16940 0.17676 0.17818 0.18134 0.19072 0.19932 0.20221 0.20592 0.21611 0.22260 0.23383 0.23906 0.24475 0.24842 0.24967 0.25474 0.26076 0.27567 0.27680 0.28537 0.28711 0.28816 0.29153 0.29944 0.30632 0.31083 0.31935 0.32542 0.33426 0.33644 0.33840 0.33871 0.33901 0.33948 0.33965 0.34004 0.34043 0.34066 0.34094 0.34194 0.34466 0.34588 0.34994 0.35080 0.35337 0.35888 0.39244 0.40617 0.40806 0.41080 0.41878 0.42068 0.42507 0.44316 0.45157 0.46521 0.46907 0.47333 0.47626 0.51422 0.52285 0.52622 0.52788 0.52861 0.53289 0.53420 0.61184 0.88671 4.03231 4.68739 RFO step: Lambda=-3.80972643D-07. 1 2 3 0.00238137 0.00000529 0.00000000 0.00000325 0.00000009 0.00000009 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 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 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-3.07564 3.10548 -1.10939 1.01474 1.07015 3.13847 -1.02058 -1.02716 1.04115 -3.11789 1.13407 -0.95284 -3.02747 -3.06710 1.12918 -0.94545 -0.96113 -3.04804 1.16052 -1.16661 3.00224 0.94405 0.96291 -1.15142 3.07357 3.01477 0.90044 -1.15775 0.91527 -1.21948 3.02316 -1.17881 2.96963 0.92909 3.00689 0.87214 -1.16840 0.95922 -2.11928 3.05267 -0.02582 -1.10877 2.09592 -0.06476 2.07552 -2.20563 3.11592 -1.02697 0.97506 -0.18143 3.05130 2.92235 -0.12811 0.13526 -3.04184 -2.96950 0.13659 0.72582 -1.40641 2.85627 2.84659 0.71436 -1.30614 -1.35219 2.79877 0.77827 -0.26216 2.78940 1.84830 -1.38332 -2.39083 0.66074 0.03001 3.13782 -3.02148 0.08634 3.06448 -0.06915 -0.04194 3.10762 -3.11362 0.06938 0.06103 -3.03915 3.12162 -0.06378 -0.02811 3.06968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000026 0.009341 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.584177e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 13 14 14 21 10 42 11 44 12 45 22 46 25 47 26 48 25 11 12 27 13 28 14 29 22 30 31 17 19 25 32 18 20 21 18 33 34 35 36 20 37 38 23 24 39 40 26 41 26 43 1.4835 1.4816 1.4392 1.4458 1.4653 0.9913 1.4618 0.9927 1.466 0.991 1.4714 1.0023 1.3746 1.0418 1.4081 0.989 1.2685 1.5378 1.5338 1.113 1.548 1.112 1.5358 1.1094 1.53 1.1138 1.1144 1.5563 1.5436 1.5311 1.1067 1.5242 1.4261 1.4114 1.5439 1.1025 1.1071 1.1046 1.1067 1.5282 1.1084 1.1049 1.4123 1.4082 1.1052 1.1038 1.4092 1.0948 1.4144 1.097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A85 A86 A87 A88 A89 13 14 10 11 12 22 25 26 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 22 1 1 1 2 2 12 17 17 17 19 19 25 18 18 20 15 15 15 18 18 33 16 16 16 17 17 35 15 15 15 20 20 37 16 16 19 2 2 16 6 6 6 13 13 39 20 20 26 21 21 26 7 7 9 8 8 23 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 42 44 45 46 47 48 11 12 27 12 27 27 10 13 28 13 28 28 10 14 29 14 29 29 11 22 30 22 30 30 2 12 31 12 31 31 19 25 32 25 32 32 20 21 21 18 33 34 33 34 34 17 35 36 35 36 36 20 37 38 37 38 38 19 23 23 16 24 24 13 39 40 39 40 40 26 41 41 26 43 43 9 15 15 23 24 24 111.2825 113.0516 107.9043 107.2209 108.018 115.0071 108.5085 110.9154 105.8737 112.1346 109.8342 111.5647 109.2392 108.1609 110.6133 107.6147 110.7916 110.5968 107.8889 109.3427 105.9892 112.2201 111.2819 108.2635 110.8036 108.2514 108.837 108.1847 109.718 110.8629 108.885 110.3304 109.355 108.3346 108.86 108.2463 110.4388 111.5598 108.591 108.6449 109.3529 111.9623 110.3307 107.9171 122.779 120.3437 116.8411 109.7807 110.3831 107.8102 109.7882 110.9049 108.1418 112.9436 109.1233 109.0043 109.9587 110.0689 105.4634 111.9944 108.2708 110.3877 110.691 108.3088 107.078 120.2892 120.3673 119.1401 118.7024 117.7296 123.5381 114.6666 106.5759 108.7582 109.3906 108.143 109.2097 120.6535 120.7357 118.5832 117.9398 120.0392 122.0193 122.0377 112.8518 125.0069 117.1233 122.7282 120.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 14 14 14 13 13 13 21 21 21 14 14 42 42 42 44 44 44 45 45 45 46 46 46 47 47 48 48 3 3 3 12 12 12 27 27 27 3 3 3 11 11 11 27 27 27 4 4 4 10 10 10 28 28 28 5 5 5 10 10 10 29 29 29 1 1 1 11 11 11 30 30 30 19 19 19 25 25 25 32 32 32 17 17 17 25 25 25 32 32 32 17 17 19 19 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 15 15 15 33 33 33 34 34 34 15 15 37 37 38 38 16 16 19 19 2 2 16 16 20 20 41 41 21 21 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 13 13 13 14 14 14 14 14 14 21 21 10 10 10 11 11 11 12 12 12 22 22 22 25 25 26 26 11 11 11 11 11 11 11 11 11 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 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 18 18 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 11 22 30 2 12 31 1 12 31 16 24 11 12 27 10 13 28 10 14 29 13 39 40 9 15 23 24 4 13 28 4 13 28 4 13 28 5 14 29 5 14 29 5 14 29 1 22 30 1 22 30 1 22 30 1 2 31 1 2 31 1 2 31 6 39 40 6 39 40 6 39 40 18 33 34 18 33 34 18 33 34 20 37 38 20 37 38 20 37 38 7 9 7 9 7 9 17 35 36 17 35 36 19 23 19 23 2 24 2 24 16 35 36 16 35 36 16 35 36 16 23 16 23 16 23 26 41 26 41 26 43 26 43 8 24 8 24 8 23 8 62.0214 -177.4393 -57.0276 176.1139 -66.1103 55.3757 -80.1362 162.0327 39.6356 96.5969 -81.4842 -175.9463 -54.0628 66.2302 50.1968 171.1119 -69.3981 -178.8984 63.1189 -58.3603 12.0268 133.217 -109.1609 11.6413 -164.8327 -178.8221 -1.2612 -65.2645 175.6084 56.0628 172.4872 53.3601 -66.1855 52.9556 -66.1715 174.283 64.6326 -174.7825 -56.2155 -176.7954 -56.2105 62.3565 -56.6278 63.9571 -177.4759 -175.4236 65.7016 -55.8549 -54.4982 -173.373 65.0705 64.1677 -54.707 -176.2636 177.8601 -63.6581 58.0517 61.2352 179.717 -58.5732 -58.9403 59.5415 -178.7486 65.1351 -54.4983 -173.3403 -175.5973 64.7693 -54.0727 -54.8933 -174.5267 66.6313 -66.8641 171.9757 54.0545 55.1369 -66.0233 176.0555 172.6942 51.534 -66.3872 52.4073 -69.9125 173.1747 -67.5489 170.1313 53.2184 172.2413 49.9214 -66.9914 55.1441 -121.2066 175.0688 -1.2819 -63.3233 120.326 -3.7716 118.8504 -126.4486 178.4894 -58.8887 55.8123 -10.3859 174.8402 167.4274 -7.3465 7.7346 -174.3033 -170.1351 7.8271 41.6524 -80.5021 163.7337 163.1699 41.0154 -74.7488 -77.3808 160.4647 44.7005 -14.9895 159.8482 105.9399 -79.2224 -136.9543 37.8833 1.7274 179.7911 -173.1062 4.9575 175.5809 -3.9528 -2.3997 178.0665 -178.4007 3.971 3.4947 -174.1336 178.8536 -3.6557 -1.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 348.17649999999975 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333229 0.000000 4.106825 4.786781 0.000000 3.662419 5.517104 2.890702 0.000000 3.653660 2.829780 2.946298 4.795931 0.000000 2.748878 4.821737 6.090895 4.231500 6.255942 0.000000 6.373411 6.578412 9.666842 9.292454 9.091157 6.328590 0.000000 5.479142 4.754492 8.790672 8.448797 6.697829 5.984406 8.000830 0.000000 4.657192 5.176906 8.438709 7.720938 7.766204 4.298785 2.279408 6.116421 0.000000 2.872054 3.753516 1.428391 2.410275 2.413152 4.905286 8.886501 7.442076 7.427865 0.000000 2.423901 4.178908 2.393454 1.425150 3.759438 3.755733 8.185629 7.551526 6.673972 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AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383232 0.000000 4.186009 4.894819 0.000000 3.729644 5.597750 2.874586 0.000000 3.764083 2.918812 2.896217 4.855670 0.000000 2.997708 5.153747 6.243704 4.274722 6.606406 0.000000 3.977826 5.357388 7.935715 6.543419 7.657497 2.571679 0.000000 6.277505 4.918826 8.774748 8.968939 6.455803 7.703361 7.641328 0.000000 3.740629 4.775039 7.738891 6.378956 7.039684 2.740387 2.312672 5.760452 0.000000 2.879338 3.749384 1.465329 2.466714 2.395905 5.061849 6.726418 7.501363 6.332459 0.000000 2.465767 4.241738 2.396823 1.461824 3.784221 3.873311 5.761505 8.066553 5.673112 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7.803474 5.354168 3.774691 4.935872 2.863205 7.916364 7.625057 7.065520 6.230902 5.590761 1.543563 2.562742 2.517191 3.031500 0.000000 4.447767 3.737364 8.249163 7.937656 6.483384 5.328458 4.327512 3.710820 3.088325 6.876237 6.840146 5.917485 5.565161 4.451125 2.546537 1.426124 2.907973 2.590520 1.528199 0.000000 3.052639 1.445825 6.148723 6.468798 4.103178 5.222508 5.073464 3.733221 4.076708 4.874178 5.224627 3.710813 4.333647 2.406529 4.215207 1.411382 3.876527 2.547317 3.821456 2.417326 0.000000 2.440963 4.820505 4.923853 2.961998 5.718250 1.471434 3.631634 8.091604 3.919010 3.891288 2.534597 4.323757 1.529996 3.777800 5.458308 5.213936 5.495846 4.823058 6.308322 6.004331 5.285678 0.000000 5.199550 4.223531 8.640250 8.437682 6.640559 6.190111 5.544558 2.403724 3.884842 7.256501 7.422285 6.331619 6.199722 4.893546 3.832891 2.462664 4.313915 3.876909 2.536093 1.412266 2.782179 6.831589 0.000000 4.074659 2.442944 6.649364 7.068204 4.331015 6.111840 6.163162 2.477202 4.735993 5.386888 5.960899 4.329545 5.125343 3.149375 5.123692 2.484152 5.038470 3.865050 4.358864 2.839922 1.408159 6.214871 2.446569 0.000000 3.921294 4.874844 8.070778 6.848799 7.371381 3.007467 1.374606 6.398952 1.268461 6.734577 6.005850 6.257614 4.538327 4.893306 1.531062 3.170034 2.507920 2.898530 2.548423 3.116954 4.257736 4.138455 4.255544 5.174758 0.000000 5.067615 3.730284 7.946181 8.075059 5.715449 6.569630 6.366892 1.408074 4.663060 6.625073 7.061922 5.673426 6.037346 4.381906 4.957467 2.852012 5.197392 4.373579 3.837878 2.451488 2.418608 6.953363 1.409224 1.414358 5.174418 0.000000 3.311110 4.043789 2.119604 2.663942 2.585309 5.265985 7.082644 7.055598 6.333774 1.113009 2.175238 2.157649 2.823468 2.733137 7.847904 5.929544 7.636104 6.273061 7.992639 6.893388 4.949076 4.254643 7.076172 5.191690 6.929118 6.340277 0.000000 2.743318 4.468232 2.576860 2.127771 4.128241 4.145103 5.749269 8.739389 6.077941 2.156823 1.111968 2.811476 2.184739 3.358361 7.166506 5.999140 6.679060 5.566306 7.884287 7.180100 5.576038 2.732946 7.917615 6.491104 6.188493 7.638752 3.079315 0.000000 2.660445 2.639157 2.739034 4.197710 2.135520 5.463909 6.317462 7.336533 6.324441 2.189037 2.821306 1.109382 3.323402 2.157894 6.862099 4.839700 6.066389 4.627830 7.238719 6.191512 4.058801 4.453494 6.791816 4.914083 6.361158 6.262839 3.091859 2.638775 0.000000 2.134508 3.986244 4.141902 2.632511 4.421315 2.771038 4.827151 6.603881 4.007865 2.811390 2.180116 3.340418 1.113768 2.678682 5.902352 4.795308 6.053135 5.031347 6.236336 5.510717 4.377544 2.182994 5.922893 4.891274 4.705296 5.680177 2.640334 3.098681 3.999706 0.000000 2.122347 2.105580 4.138135 4.277658 2.770515 4.462101 5.569437 4.843393 4.463790 2.739829 3.257119 2.204160 2.651787 1.114405 5.716944 3.546863 5.591476 4.227596 5.623766 4.420373 2.540535 4.049439 4.581239 2.814389 5.051271 3.927517 2.514583 3.979952 3.102289 2.395161 0.000000 5.724798 6.120479 9.894262 8.900531 8.904931 5.043533 2.702139 7.085266 3.170055 8.598356 7.955780 7.892591 6.562037 6.538902 1.106739 3.932871 2.188240 3.491520 2.189642 3.500154 5.310952 6.142323 4.692508 6.189035 2.147465 5.918044 8.861886 8.000603 7.849201 6.801266 6.791946 0.000000 4.631562 4.975689 8.486574 7.924902 7.632872 4.776971 2.607691 7.592316 3.977555 7.388336 6.779208 6.545666 5.687884 5.492112 2.198354 3.484341 1.102524 2.179811 3.481291 3.968457 4.695938 5.351466 5.380355 5.953561 2.803187 6.224836 7.926660 6.534575 6.198908 6.289833 6.125918 2.477550 0.000000 5.344015 4.918820 9.200825 8.956654 7.788702 5.963269 3.901839 6.636781 4.423001 8.037497 7.721363 6.967156 6.599171 5.799833 2.168316 2.970181 1.107092 2.197479 2.671835 3.119504 4.273928 6.580627 4.421438 5.320244 3.457128 5.355309 8.457269 7.609388 6.726418 7.031360 6.314449 2.536667 1.789225 0.000000 2.320688 2.767910 6.228259 5.895826 5.300399 3.627268 2.845403 6.270494 3.278388 5.055079 4.636156 4.187410 3.596552 3.090715 2.951540 2.155615 2.183581 1.104646 3.703737 3.286445 2.831004 3.775444 4.503530 4.195089 2.743329 4.873227 5.556183 4.553988 3.993364 4.198757 3.787702 3.876733 2.406672 3.087937 0.000000 3.645460 2.832507 7.001339 7.269398 5.519749 5.384880 4.251846 6.176072 4.612127 5.961999 5.888010 4.740548 5.083338 3.828103 3.485988 2.155642 2.186561 1.106744 3.892947 3.328918 2.809610 5.464016 4.490027 4.129902 3.978392 4.803193 6.501479 5.714688 4.390179 5.658652 4.594881 4.337306 2.620162 2.449108 1.759844 0.000000 6.152587 5.651951 10.165970 9.663558 8.518995 6.383510 4.575155 5.303151 3.944474 8.819281 8.585752 7.858054 7.238244 6.429328 2.164259 3.202824 2.813543 3.558246 1.108441 2.181982 4.459150 7.317093 2.986254 4.936219 3.484078 4.311968 8.932636 8.782950 7.959533 7.291744 6.520777 2.440622 3.761103 2.514792 4.409485 4.206623 0.000000 5.705309 5.669746 9.741704 8.857231 8.338955 5.425607 4.067399 4.917478 2.719782 8.314927 7.975414 7.607927 6.506663 6.086923 2.188970 3.352094 3.487245 3.973695 1.104876 2.148714 4.442177 6.526902 2.673628 4.755080 2.753758 4.020232 8.269946 8.344919 7.898591 6.350440 5.942157 2.580568 4.347185 3.724354 4.484341 4.909348 1.780087 0.000000 2.633597 4.907285 5.038169 3.435903 5.895132 2.077141 3.524733 8.645372 4.391358 4.173406 2.808462 4.435925 2.164536 4.042433 5.460022 5.331200 5.245481 4.636240 6.487898 6.253784 5.506581 1.105216 7.237435 6.605927 4.292396 7.415411 4.777587 2.549481 4.285515 3.092158 4.574643 6.083631 4.914026 6.309745 3.540352 5.138736 7.410972 6.852835 0.000000 3.388752 5.756126 5.014907 2.542567 6.266927 2.104327 4.492043 8.874723 4.722829 4.165155 2.700519 4.927679 2.147354 4.582135 6.443487 6.264666 6.564992 5.925672 7.282751 7.000287 6.260919 1.103835 7.746556 7.089395 5.048951 7.818170 4.435611 2.967120 5.114791 2.536268 4.733109 7.068175 6.382441 7.657667 4.878833 6.559078 8.314971 7.407226 1.800768 0.000000 6.163758 5.314284 9.639161 9.289274 7.670766 6.815501 6.066726 2.592306 4.296813 8.235361 8.352970 7.378282 7.068230 5.925301 4.217642 3.459207 4.945493 4.770471 2.746045 2.184812 3.875372 7.602966 1.094775 3.426933 4.712928 2.158862 7.989692 8.885558 7.867099 6.711136 5.534009 4.892381 6.008923 4.963206 5.418501 5.427996 3.011066 2.533321 8.057721 8.474672 0.000000 4.723854 4.972249 0.991346 3.784374 2.486699 7.026107 8.608085 8.670782 8.284860 2.005773 3.265091 2.616934 4.517354 4.050049 9.386508 7.288432 8.819601 7.372249 9.635981 8.478445 6.240507 5.771505 8.761263 6.602255 8.637058 7.936467 2.408873 3.474500 2.931579 4.777841 4.322952 10.397627 8.980484 9.537817 6.679317 7.255264 10.459924 10.105945 5.899882 5.928216 9.769268 0.000000 4.395774 2.651790 6.227409 6.968948 3.717251 6.679723 7.026119 2.769160 5.608600 5.080414 5.911194 4.053683 5.318077 3.183286 6.169573 3.465649 6.008736 4.720284 5.452851 3.936192 2.175548 6.585159 3.452361 1.097030 6.117263 2.202092 4.783434 6.497882 4.756239 5.028878 2.736597 7.248552 6.866909 6.304900 4.928136 4.853662 6.026682 5.818340 7.008386 7.375433 4.345415 6.040777 0.000000 4.437652 6.077799 2.421745 0.992668 4.869165 5.244410 7.451021 9.565705 7.324531 2.549550 1.995379 4.020807 3.284372 4.713614 8.946217 7.707339 8.731606 7.599568 9.497914 8.715671 7.072556 3.887591 9.180327 7.629207 7.770586 8.715682 2.788262 2.431123 4.343764 3.502954 4.823696 9.793034 8.688577 9.701651 6.617009 7.870388 10.494858 9.749859 4.222521 3.458938 10.063522 3.310758 7.413128 0.000000 4.033936 2.587431 3.783417 5.709237 0.990955 6.989796 7.722265 6.113448 7.126946 3.264729 4.523383 2.007443 4.819596 2.689935 7.624395 4.985571 6.924965 5.382495 7.518044 6.152497 3.735392 6.220483 6.299427 3.955932 7.363129 5.357509 3.504290 4.758967 2.380329 5.024726 3.076242 8.703864 7.384255 7.356475 5.158651 5.067172 8.130382 8.134479 6.317994 6.888652 7.345291 3.354724 3.347482 5.778274 0.000000 2.883198 4.781413 6.365862 4.560837 6.371771 1.002272 2.694125 6.802772 1.999985 5.053312 4.094813 5.157511 2.589830 4.027369 4.100358 4.290379 4.673334 4.269329 4.733669 4.622537 4.638163 2.101555 5.352380 5.382371 2.634727 5.726248 5.091918 4.554783 5.502822 2.506295 3.950771 4.769867 4.812303 5.729461 3.522074 5.217366 5.811752 4.706776 2.854965 2.757465 5.937046 7.057505 5.982102 5.539739 6.713776 0.000000 3.571001 5.345613 7.303066 5.660818 7.332835 1.590135 1.041849 7.835646 2.388993 6.120653 5.022378 5.997382 3.688187 4.935286 3.308629 4.451902 3.711576 3.822074 4.498805 4.832234 5.229412 2.711817 5.935388 6.279046 1.970847 6.596831 6.452628 5.062488 5.994711 4.092685 5.228065 3.689782 3.466721 4.794921 3.095512 4.729691 5.405954 4.688391 2.725261 3.491310 6.503672 8.039671 7.035813 6.588718 7.528499 1.951000 0.000000 6.384387 4.901701 8.415558 8.839668 6.004766 8.060540 8.221677 0.989025 6.372304 7.228348 7.961804 6.387637 7.165436 5.389425 6.932111 4.733902 7.163011 6.229694 5.766377 4.435171 3.931678 8.288183 3.243615 2.539893 7.046136 1.988755 6.720394 8.667355 7.145607 6.634519 4.711827 7.878244 8.176923 7.288300 6.642659 6.530605 6.170192 5.805753 8.856894 9.026742 3.563125 8.216140 2.412700 9.351869 5.670203 7.185405 8.334266 0.000000 0.2736552 0.1597730 0.1180710 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= 291 292 292 293 293 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 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= 20100 NPrTT= 102990 LenC2= 17430 LenP2D= 54112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.92D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1335.82613043124 -1335.82914980243 -0.003019371190 -1336.22395337944 -0.394803577008 -1336.12251128325 0.101442096186 -1336.33408508483 -0.211573801575 -1336.34643501111 -0.012349926281 -1336.34732312440 -0.000888113297 -1336.34760880708 -0.000285682673 -1336.34762539694 -0.000016589863 -1336.34731076580 0.000314631139 -1336.34731141112 -0.000000645319 -1336.34731150788 -0.000000096762 -1336.34731178063 -0.000000272749 -1336.34731181312 -0.000000032491 -1336.34731181399 -0.000000000864 -1336.34731181414 -0.000000000152 -1336.34731181426 -0.000000000121 -1336.34731181416 0.000000000095 -1336.34731181 18 1.332194115775e+03 -8.249936105916e+03 3.022096884861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.19126431e-01 -8.38500799e-01 -1.00177394e+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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032010922 0.011553975 -0.005628272 0.025966210 0.015727057 -0.033511280 0.010719448 0.020817764 -0.007614326 0.014691904 0.025466523 0.006586447 0.025794487 -0.018791065 -0.002950759 -0.010967686 -0.003877162 0.032486904 -0.015105607 0.023641879 -0.015165555 -0.014984497 -0.018392083 0.021743690 0.028845091 0.002198313 0.038374846 -0.009326699 0.000419424 -0.007192093 -0.002495651 -0.012184429 -0.005997892 -0.011029468 0.001841744 0.005399350 0.015975774 0.015117153 0.004030636 0.008883968 0.000203256 -0.004839118 -0.016460138 -0.002492494 0.000871090 0.004320940 0.009157505 -0.010548372 0.004618636 -0.001365742 -0.007679215 -0.000770109 0.001652151 -0.002860451 0.004575924 -0.003359541 0.000157087 0.001232505 -0.007080160 0.002618312 -0.029345705 -0.012657411 0.024985488 0.002544543 0.002142072 -0.007889175 -0.010856749 0.001240526 0.004411342 0.007635298 -0.002781067 -0.002808179 -0.011925125 -0.022945528 -0.019999161 -0.003230781 0.014701739 -0.012237529 -0.004976736 -0.011450581 0.011758621 0.000790605 0.003583380 -0.001275390 -0.005042461 0.013180930 0.002213734 0.006012813 -0.008091700 0.007465946 0.004723521 -0.007897113 0.008927568 -0.002610111 0.003726039 -0.004096593 -0.001108256 0.005373127 -0.002753427 -0.004097703 -0.004090650 -0.002817521 0.005558944 0.005241343 0.001305562 0.005876412 -0.000305607 -0.002496759 -0.006310601 -0.002072236 -0.003076106 -0.002703447 -0.000219502 0.004197972 0.005377984 0.008285024 -0.011786693 0.004147158 -0.001139891 0.001714319 -0.003137415 -0.001729168 0.003987239 0.005821252 -0.011116120 -0.012899502 0.007564162 -0.003717792 0.000003226 0.007565694 -0.012460297 0.010496485 -0.011806989 -0.007900494 -0.009718109 -0.015204522 -0.006202734 -0.007823923 0.004690033 0.009394763 0.007327629 0.011574073 -0.010345117 0.004601911 0.038374846 0.011683394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.39813466778 -1336.39816746783 -0.000032800049 -1336.39816331696 0.000004150877 -1336.39816819562 -0.000004878660 -1336.39816827138 -0.000000075767 -1336.39816830226 -0.000000030876 -1336.39816830310 -0.000000000844 -1336.39816830323 -0.000000000127 -1336.39816830321 0.000000000024 -1336.39816830 9 1.330326734121e+03 -8.355084366645e+03 3.076141578104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85927 0.94566 0.93235 1.19949 1.00963 1.19039 0.41584 0.22308 0.35797 1.13232 0.85940 0.93773 0.93042 1.02103 1.26957 1.14372 0.22965 0.42221 0.36134 1.13232 0.85949 0.94117 0.92318 1.04875 1.11938 1.27696 0.33481 0.35650 0.46990 1.13233 0.85947 0.94210 0.92831 0.99825 1.30475 1.14006 0.23551 0.50764 0.41185 1.13233 0.85948 0.94128 0.92688 1.19921 1.01232 1.23131 0.44532 0.28846 0.42459 1.13223 0.85967 0.92915 0.91027 1.04705 1.15887 1.26503 0.33156 0.41137 0.48118 1.13231 0.85939 0.94700 0.89833 1.13497 1.08372 1.23763 0.35363 0.30921 0.47045 1.13231 0.85944 0.94890 0.89894 1.15482 1.04466 1.25359 0.36875 0.28897 0.48384 1.13250 0.85920 0.96851 0.86898 1.13390 1.20290 1.04650 0.39258 0.41274 0.27804 1.17440 0.81398 0.73872 0.55933 0.74093 0.91959 0.90056 0.04678 0.14593 0.12085 1.17442 0.81401 0.74137 0.55074 0.82994 0.88284 0.84417 0.03856 0.11181 0.08890 1.17440 0.81398 0.74167 0.55612 0.87749 0.75093 0.93697 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0.81384 0.80643 0.27136 0.81222 0.78031 0.81843 0.13783 0.08984 0.13168 1.17446 0.81400 0.77336 0.31755 0.94179 0.78171 0.80588 -0.06966 0.01212 0.12684 0.51053 0.26140 0.51089 0.26445 0.50890 0.24038 0.51083 0.26484 0.51248 0.26378 0.51141 0.23706 0.51259 0.24412 0.51450 0.27226 0.50856 0.20624 0.51125 0.25484 0.51114 0.26577 0.51038 0.24277 0.51238 0.27612 0.50977 0.23594 0.51167 0.22829 0.47742 0.15163 0.51004 0.25069 0.47752 0.15242 0.47937 0.15454 0.45374 0.14190 0.43178 0.15034 0.48559 0.16054 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 O O O O 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 -0.266098 -0.307396 -0.462457 -0.460268 -0.461168 -0.526383 -0.426637 -0.434221 -0.295859 -0.161084 -0.076755 -0.162133 -0.074680 -0.016277 -0.196404 0.120716 -0.445792 -0.534941 -0.557000 0.397666 0.244591 -0.298632 -0.583907 -0.597180 0.163375 0.321974 0.228076 0.224661 0.250715 0.224329 0.223744 0.251530 0.243286 0.213232 0.285208 0.233912 0.223099 0.246851 0.211502 0.254287 0.260037 0.370954 0.239271 0.370059 0.366090 0.404362 0.417874 0.353871 0.00000 8.67067740e-01 -9.65925021e-01 -8.31788315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2039 -2.4551 -2.1142 3.9185 -144.6479 -151.8027 -156.7156 -7.8406 2.7667 -3.2572 6.4075 -0.7473 -5.6602 -7.8406 2.7667 -3.2572 -43.8018 -52.5048 -16.9582 51.6988 15.5173 -13.8857 5.4171 -4.0215 -12.8242 -2.9413 -6484.4857 -3530.2825 -1120.3860 -434.1983 66.5287 -406.8451 -222.0954 41.1599 -170.6015 -1916.4793 -1358.9518 -847.4125 -30.0109 20.9923 -166.1813 0 -1336.3981683 6.223E-9 4.783E-5 4.7638228,-0.5556098,-4.208213,-5.8292918,2.0569753,-2.4216264 C01 [X(C17H22O9)] 0.8670677 -0.965925 -0.8317883 @ 0.000044117 0.000021108 0.000030136 0.000006853 -0.000009664 0.000004944 0.000015853 -0.000020600 -0.000032055 0.000122359 0.000005969 0.000039809 -0.000002191 0.000025301 -0.000014697 -0.000141691 0.000108360 -0.000028217 0.000102485 -0.000106766 0.000117450 0.000009594 -0.000005486 0.000008057 -0.000038986 0.000049947 -0.000031784 -0.000008350 0.000114998 -0.000011395 0.000029209 -0.000098058 -0.000118455 -0.000055788 -0.000037321 -0.000027893 -0.000210892 -0.000041825 -0.000029510 0.000021259 0.000021724 -0.000001657 -0.000005923 -0.000007339 -0.000074839 0.000002848 0.000019607 -0.000044006 -0.000081637 0.000010203 0.000056576 0.000068586 -0.000016549 0.000025289 0.000043533 -0.000016095 0.000007799 -0.000033289 -0.000024713 0.000009950 -0.000024873 0.000041547 0.000024484 0.000239505 -0.000061051 -0.000028876 0.000018471 -0.000002365 0.000004432 0.000005811 0.000004440 0.000019284 0.000046534 0.000071715 0.000045055 -0.000011691 0.000007125 0.000004094 -0.000011906 -0.000019658 0.000008838 0.000024601 -0.000019443 0.000031889 0.000016905 -0.000002978 0.000001712 0.000020620 0.000022471 -0.000020240 0.000014166 -0.000006538 -0.000003150 -0.000009458 -0.000016413 0.000034767 0.000002718 -0.000000633 0.000001771 0.000013009 0.000010750 -0.000011470 0.000001646 -0.000012892 -0.000007473 -0.000039072 -0.000016664 -0.000013345 0.000003516 0.000015546 -0.000005646 -0.000016812 0.000002914 0.000000329 -0.000048968 -0.000014926 0.000019018 -0.000021259 -0.000007736 -0.000000463 0.000005619 -0.000000593 0.000006925 -0.000002356 -0.000007253 -0.000004185 -0.000013902 -0.000001411 -0.000001987 -0.000042387 0.000050473 0.000019722 -0.000010386 -0.000010038 0.000006795 0.000039413 -0.000076299 0.000037223 -0.000079876 0.000051864 -0.000056023 -0.000007540 0.000005248 0.000001018 348.17649999999975 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000131588 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H22O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.17649999999975 0 1 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29377.inp" -scrdir="/scratch/" chk=000131588-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131588 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 16 16 16 16 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000251 0.000067 0.036617 0.014240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.824345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2612.2178896838 304 712 304 98 98 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 0 348.17649999999975 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383232 0.000000 4.186009 4.894819 0.000000 3.729644 5.597749 2.874586 0.000000 3.764083 2.918813 2.896217 4.855670 0.000000 2.997708 5.153747 6.243704 4.274721 6.606407 0.000000 3.977827 5.357388 7.935715 6.543419 7.657497 2.571679 0.000000 6.277504 4.918827 8.774748 8.968938 6.455803 7.703361 7.641328 0.000000 3.740629 4.775039 7.738891 6.378955 7.039685 2.740388 2.312672 5.760452 0.000000 2.879338 3.749384 1.465329 2.466713 2.395904 5.061849 6.726418 7.501362 6.332459 0.000000 2.465767 4.241738 2.396823 1.461823 3.784222 3.873310 5.761505 8.066553 5.673112 1.537817 0.000000 2.446445 2.411244 2.488639 3.823762 1.465993 5.273663 6.383271 6.640128 6.004499 1.533783 2.539930 0.000000 1.483487 3.706097 3.784876 2.429576 4.264639 2.526876 4.416944 7.109280 4.133250 2.536951 1.548009 2.944388 0.000000 1.481561 1.439233 3.808207 4.204208 2.492096 4.344524 5.225396 5.468854 4.577006 2.487462 2.917247 1.535769 2.447707 0.000000 4.752400 5.038370 8.923696 8.074464 7.827024 4.473476 2.422465 6.194150 2.486243 7.606547 7.067819 6.854538 5.682716 5.473203 0.000000 3.337855 2.458142 7.059938 6.995077 5.330235 4.842016 4.064540 4.257971 3.286297 5.754680 5.767836 4.682597 4.645116 3.299107 2.853723 0.000000 4.428009 4.413477 8.404901 7.955407 7.233209 4.864112 2.865311 6.546066 3.526844 7.213053 6.772099 6.273312 5.598956 5.073940 1.556270 2.557622 0.000000 3.207054 2.881430 7.029150 6.893471 5.698349 4.521458 3.322200 5.778745 3.514066 5.843593 5.606690 4.794802 4.559977 3.624126 2.536083 1.524222 1.543864 0.000000 5.234771 4.994770 9.296565 8.645115 7.803474 5.354168 3.774691 4.935872 2.863205 7.916363 7.625056 7.065520 6.230902 5.590761 1.543563 2.562742 2.517191 3.031500 0.000000 4.447766 3.737363 8.249163 7.937655 6.483384 5.328458 4.327512 3.710820 3.088325 6.876236 6.840146 5.917484 5.565160 4.451125 2.546537 1.426124 2.907973 2.590520 1.528198 0.000000 3.052638 1.445825 6.148724 6.468797 4.103179 5.222509 5.073464 3.733221 4.076708 4.874178 5.224627 3.710813 4.333647 2.406530 4.215207 1.411381 3.876526 2.547316 3.821455 2.417326 0.000000 2.440963 4.820504 4.923853 2.961998 5.718250 1.471434 3.631634 8.091603 3.919010 3.891288 2.534597 4.323756 1.529996 3.777799 5.458308 5.213935 5.495845 4.823057 6.308321 6.004330 5.285678 0.000000 5.199550 4.223532 8.640250 8.437682 6.640559 6.190112 5.544558 2.403724 3.884842 7.256501 7.422285 6.331619 6.199722 4.893547 3.832891 2.462664 4.313915 3.876909 2.536092 1.412266 2.782179 6.831588 0.000000 4.074659 2.442945 6.649365 7.068203 4.331016 6.111841 6.163162 2.477202 4.735993 5.386888 5.960899 4.329545 5.125343 3.149376 5.123692 2.484151 5.038470 3.865049 4.358863 2.839922 1.408160 6.214871 2.446569 0.000000 3.921294 4.874843 8.070778 6.848799 7.371381 3.007467 1.374606 6.398952 1.268461 6.734577 6.005850 6.257614 4.538327 4.893306 1.531062 3.170034 2.507920 2.898530 2.548423 3.116954 4.257736 4.138454 4.255544 5.174758 0.000000 5.067615 3.730285 7.946182 8.075059 5.715450 6.569631 6.366892 1.408074 4.663060 6.625073 7.061922 5.673426 6.037346 4.381907 4.957468 2.852012 5.197393 4.373579 3.837878 2.451488 2.418608 6.953363 1.409224 1.414358 5.174418 0.000000 3.311109 4.043789 2.119604 2.663941 2.585310 5.265985 7.082644 7.055599 6.333774 1.113008 2.175238 2.157649 2.823468 2.733137 7.847904 5.929544 7.636104 6.273061 7.992639 6.893388 4.949077 4.254642 7.076172 5.191691 6.929117 6.340278 0.000000 2.743319 4.468233 2.576860 2.127770 4.128242 4.145103 5.749270 8.739389 6.077942 2.156824 1.111969 2.811477 2.184739 3.358362 7.166507 5.999140 6.679060 5.566307 7.884287 7.180101 5.576039 2.732946 7.917616 6.491105 6.188494 7.638753 3.079315 0.000000 2.660444 2.639158 2.739034 4.197708 2.135521 5.463908 6.317463 7.336533 6.324442 2.189037 2.821306 1.109382 3.323401 2.157893 6.862099 4.839700 6.066389 4.627831 7.238719 6.191511 4.058801 4.453493 6.791817 4.914084 6.361158 6.262839 3.091858 2.638775 0.000000 2.134508 3.986245 4.141903 2.632511 4.421316 2.771037 4.827151 6.603881 4.007864 2.811391 2.180116 3.340418 1.113768 2.678683 5.902352 4.795307 6.053135 5.031347 6.236336 5.510717 4.377544 2.182993 5.922893 4.891275 4.705296 5.680178 2.640335 3.098682 3.999706 0.000000 2.122346 2.105580 4.138136 4.277657 2.770516 4.462100 5.569437 4.843393 4.463789 2.739829 3.257119 2.204161 2.651787 1.114405 5.716944 3.546862 5.591476 4.227596 5.623766 4.420373 2.540535 4.049438 4.581239 2.814390 5.051270 3.927517 2.514584 3.979953 3.102290 2.395161 0.000000 5.724798 6.120479 9.894262 8.900530 8.904932 5.043533 2.702139 7.085266 3.170056 8.598356 7.955780 7.892591 6.562037 6.538902 1.106738 3.932871 2.188240 3.491520 2.189642 3.500154 5.310951 6.142323 4.692508 6.189035 2.147465 5.918044 8.861886 8.000604 7.849201 6.801266 6.791946 0.000000 4.631563 4.975688 8.486574 7.924902 7.632872 4.776972 2.607692 7.592316 3.977556 7.388336 6.779208 6.545666 5.687884 5.492112 2.198354 3.484342 1.102524 2.179811 3.481291 3.968457 4.695938 5.351466 5.380355 5.953561 2.803187 6.224836 7.926660 6.534576 6.198908 6.289833 6.125917 2.477550 0.000000 5.344015 4.918820 9.200826 8.956654 7.788703 5.963269 3.901839 6.636781 4.423001 8.037497 7.721363 6.967156 6.599172 5.799833 2.168316 2.970182 1.107092 2.197480 2.671834 3.119503 4.273927 6.580626 4.421438 5.320244 3.457128 5.355309 8.457269 7.609389 6.726419 7.031360 6.314449 2.536667 1.789225 0.000000 2.320688 2.767910 6.228259 5.895826 5.300400 3.627268 2.845403 6.270494 3.278388 5.055078 4.636156 4.187410 3.596552 3.090715 2.951541 2.155615 2.183581 1.104646 3.703736 3.286444 2.831003 3.775443 4.503530 4.195088 2.743329 4.873227 5.556183 4.553989 3.993364 4.198757 3.787701 3.876733 2.406673 3.087937 0.000000 3.645460 2.832507 7.001340 7.269397 5.519750 5.384880 4.251846 6.176072 4.612127 5.961999 5.888011 4.740548 5.083338 3.828103 3.485988 2.155642 2.186561 1.106744 3.892947 3.328918 2.809610 5.464016 4.490027 4.129902 3.978392 4.803193 6.501479 5.714689 4.390179 5.658653 4.594881 4.337306 2.620162 2.449109 1.759844 0.000000 6.152587 5.651952 10.165971 9.663558 8.518996 6.383510 4.575155 5.303152 3.944475 8.819281 8.585752 7.858054 7.238245 6.429329 2.164259 3.202825 2.813543 3.558246 1.108441 2.181983 4.459150 7.317093 2.986254 4.936219 3.484078 4.311968 8.932637 8.782951 7.959533 7.291744 6.520777 2.440622 3.761104 2.514791 4.409485 4.206623 0.000000 5.705309 5.669746 9.741704 8.857231 8.338955 5.425607 4.067398 4.917478 2.719782 8.314927 7.975414 7.607927 6.506663 6.086923 2.188970 3.352094 3.487245 3.973695 1.104876 2.148714 4.442177 6.526901 2.673628 4.755080 2.753758 4.020232 8.269946 8.344919 7.898592 6.350439 5.942157 2.580567 4.347185 3.724353 4.484340 4.909348 1.780087 0.000000 2.633598 4.907285 5.038170 3.435903 5.895133 2.077140 3.524734 8.645373 4.391359 4.173407 2.808462 4.435925 2.164537 4.042434 5.460023 5.331200 5.245482 4.636241 6.487898 6.253784 5.506582 1.105216 7.237435 6.605927 4.292397 7.415412 4.777587 2.549482 4.285515 3.092158 4.574643 6.083632 4.914027 6.309745 3.540353 5.138736 7.410973 6.852835 0.000000 3.388753 5.756126 5.014908 2.542567 6.266927 2.104326 4.492043 8.874723 4.722829 4.165155 2.700519 4.927679 2.147355 4.582134 6.443487 6.264665 6.564992 5.925672 7.282750 7.000287 6.260919 1.103836 7.746556 7.089395 5.048951 7.818170 4.435611 2.967120 5.114790 2.536268 4.733108 7.068175 6.382441 7.657666 4.878833 6.559077 8.314971 7.407225 1.800767 0.000000 6.163757 5.314284 9.639161 9.289273 7.670766 6.815501 6.066726 2.592306 4.296812 8.235360 8.352969 7.378281 7.068229 5.925301 4.217642 3.459207 4.945493 4.770470 2.746045 2.184812 3.875371 7.602965 1.094775 3.426933 4.712927 2.158861 7.989691 8.885558 7.867099 6.711135 5.534009 4.892380 6.008922 4.963205 5.418500 5.427996 3.011066 2.533321 8.057720 8.474671 0.000000 4.723854 4.972249 0.991346 3.784374 2.486698 7.026107 8.608085 8.670782 8.284860 2.005773 3.265091 2.616934 4.517354 4.050049 9.386509 7.288432 8.819601 7.372249 9.635981 8.478445 6.240507 5.771505 8.761263 6.602255 8.637058 7.936467 2.408873 3.474501 2.931579 4.777842 4.322953 10.397628 8.980484 9.537818 6.679317 7.255264 10.459925 10.105945 5.899883 5.928216 9.769268 0.000000 4.395773 2.651790 6.227409 6.968948 3.717251 6.679724 7.026119 2.769160 5.608600 5.080414 5.911194 4.053683 5.318077 3.183286 6.169573 3.465648 6.008736 4.720284 5.452850 3.936192 2.175549 6.585159 3.452361 1.097030 6.117263 2.202092 4.783435 6.497883 4.756239 5.028879 2.736598 7.248552 6.866909 6.304900 4.928135 4.853662 6.026682 5.818340 7.008387 7.375433 4.345414 6.040777 0.000000 4.437652 6.077800 2.421745 0.992669 4.869166 5.244410 7.451022 9.565705 7.324532 2.549550 1.995379 4.020808 3.284372 4.713614 8.946218 7.707339 8.731606 7.599569 9.497914 8.715671 7.072557 3.887592 9.180328 7.629208 7.770586 8.715683 2.788262 2.431123 4.343764 3.502955 4.823696 9.793034 8.688577 9.701651 6.617010 7.870388 10.494859 9.749859 4.222521 3.458939 10.063521 3.310759 7.413129 0.000000 4.033936 2.587431 3.783417 5.709236 0.990955 6.989796 7.722265 6.113448 7.126946 3.264729 4.523383 2.007444 4.819596 2.689935 7.624396 4.985571 6.924965 5.382495 7.518044 6.152497 3.735392 6.220483 6.299428 3.955932 7.363130 5.357509 3.504291 4.758967 2.380329 5.024727 3.076243 8.703864 7.384255 7.356476 5.158651 5.067172 8.130382 8.134479 6.317995 6.888653 7.345291 3.354724 3.347483 5.778275 0.000000 2.883198 4.781413 6.365862 4.560837 6.371772 1.002272 2.694124 6.802772 1.999985 5.053311 4.094813 5.157511 2.589830 4.027369 4.100358 4.290379 4.673335 4.269330 4.733669 4.622537 4.638163 2.101555 5.352381 5.382372 2.634727 5.726249 5.091918 4.554783 5.502822 2.506294 3.950771 4.769867 4.812303 5.729461 3.522074 5.217366 5.811752 4.706776 2.854964 2.757464 5.937046 7.057505 5.982102 5.539740 6.713776 0.000000 3.571002 5.345614 7.303066 5.660818 7.332836 1.590135 1.041849 7.835646 2.388993 6.120653 5.022378 5.997382 3.688188 4.935286 3.308629 4.451903 3.711576 3.822075 4.498805 4.832234 5.229412 2.711817 5.935388 6.279046 1.970847 6.596831 6.452628 5.062489 5.994712 4.092685 5.228064 3.689782 3.466722 4.794921 3.095513 4.729692 5.405954 4.688391 2.725261 3.491310 6.503672 8.039672 7.035814 6.588718 7.528500 1.950999 0.000000 6.384387 4.901702 8.415558 8.839667 6.004766 8.060540 8.221677 0.989025 6.372304 7.228347 7.961804 6.387637 7.165435 5.389425 6.932112 4.733902 7.163012 6.229694 5.766377 4.435171 3.931679 8.288182 3.243616 2.539894 7.046136 1.988755 6.720395 8.667356 7.145608 6.634519 4.711827 7.878244 8.176924 7.288300 6.642659 6.530605 6.170193 5.805754 8.856894 9.026741 3.563125 8.216139 2.412700 9.351870 5.670204 7.185406 8.334267 0.000000 C17H22O9 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 0 348.17649999999975 AuxInfo=1/0/N:17,18,19,23,24,22,15,20,26,16,21,13,11,10,12,25,14,6,8,4,3,5,7,9,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,16.3,24.1/rA:48OOOOOOOOO1CCCCCCC3CCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;;;s15;s16s17;s15;s16s19;s2s16;s6s13;s20;s21;s7s9s15;s8s23s24;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s22;s22;s23;s3;s24;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2736552 0.1597730 0.1180710 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= 20100 NPrTT= 102990 LenC2= 17430 LenP2D= 54112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.92D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1335.93503618455 -1335.94121582204 -0.006179637495 -1336.28505435954 -0.343838537499 -1336.24814894907 0.036905410473 -1336.38619099748 -0.138042048413 -1336.39729335297 -0.011102355483 -1336.39788864122 -0.000595288251 -1336.39821368760 -0.000325046379 -1336.39822654135 -0.000012853751 -1336.39817492730 0.000051614046 -1336.39817575352 -0.000000826218 -1336.39817569282 0.000000060701 -1336.39817612903 -0.000000436210 -1336.39817620710 -0.000000078070 -1336.39817620996 -0.000000002859 -1336.39817620999 -0.000000000031 -1336.39817621013 -0.000000000139 -1336.39817621 17 1.330326608166e+03 -8.355083811175e+03 3.076141137116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134794. IVT= 300654 IEndB= 300654 NGot= 2818572288 MDV= 1743623655 LenX= 1743623655 LenY= 1743530798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848263. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.93D+02 7.82D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 7.46D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.60D-01 4.46D-02. 144 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.63D-04 7.04D-04. 101 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.34D-08 1.03D-05. 8 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.71D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.74D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 688 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.799 3.066 218.468 5.454 -19.923 164.166 381.744 14.129 377.598 26.415 -64.390 323.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5426.600S 2017-07-16T08:59:18.000+02:00 -18.80428 -18.79502 -18.79250 -18.78977 -18.78254 -18.78122 -18.77917 -18.77611 -18.75509 -10.02439 -10.02259 -9.98003 -9.97715 -9.97609 -9.97535 -9.97119 -9.96436 -9.96186 -9.91951 -9.91809 -9.91353 -9.91098 -9.90306 -9.89889 -9.89749 -9.89126 -1.00209 -0.99887 -0.97214 -0.96674 -0.95684 -0.94789 -0.93770 -0.93618 -0.91254 -0.79167 -0.74963 -0.73893 -0.72888 -0.69722 -0.68328 -0.65860 -0.64277 -0.60726 -0.59733 -0.58138 -0.56897 -0.55061 -0.54903 -0.53902 -0.50785 -0.50435 -0.49379 -0.48849 -0.47801 -0.46625 -0.46390 -0.44815 -0.44367 -0.44082 -0.42659 -0.42570 -0.41846 -0.40908 -0.40297 -0.39724 -0.38969 -0.38315 -0.37968 -0.37306 -0.36604 -0.36316 -0.34911 -0.34677 -0.34386 -0.34314 -0.33810 -0.33290 -0.32755 -0.31795 -0.31650 -0.31058 -0.30262 -0.29774 -0.28574 -0.28426 -0.27971 -0.26870 -0.26083 -0.25737 -0.25675 -0.24773 -0.24433 -0.23579 -0.23351 -0.22437 -0.21521 -0.19212 -0.04680 -0.03961 -0.02621 -0.00457 0.01754 0.02786 0.04341 0.05211 0.05873 0.06772 0.07527 0.08333 0.08615 0.09292 0.09786 0.10521 0.10705 0.11302 0.12019 0.12515 0.12934 0.13081 0.13247 0.13879 0.14188 0.14669 0.15063 0.15438 0.15979 0.16528 0.16841 0.17102 0.17986 0.18596 0.19338 0.19515 0.19750 0.19899 0.20221 0.20834 0.21122 0.21685 0.22210 0.22765 0.23330 0.24073 0.24255 0.25444 0.26278 0.27010 0.28220 0.29065 0.30483 0.30601 0.31514 0.31786 0.32098 0.32398 0.33369 0.33897 0.34336 0.34875 0.35080 0.35467 0.35933 0.36725 0.37067 0.37697 0.38168 0.38399 0.39081 0.39302 0.39790 0.40489 0.40742 0.41614 0.42508 0.42766 0.43523 0.44012 0.44329 0.45717 0.46924 0.47415 0.47500 0.48326 0.49088 0.49602 0.50775 0.51308 0.51621 0.52646 0.53539 0.54775 0.55445 0.57131 0.57276 0.59212 0.59846 0.61518 0.62346 0.63195 0.64180 0.65438 0.66294 0.68374 0.69869 0.70339 0.71651 0.72150 0.73740 0.73799 0.74705 0.76089 0.77725 0.78286 0.80479 0.80674 0.82487 0.84158 0.84511 0.85879 0.86539 0.87202 0.88611 0.89428 0.89652 0.90327 0.91441 0.92494 0.93523 0.93893 0.95088 0.95771 0.96531 0.96916 0.97722 0.99535 1.00066 1.00782 1.02325 1.03217 1.03851 1.05336 1.06830 1.08273 1.09103 1.10680 1.11746 1.12210 1.14117 1.14575 1.15574 1.17388 1.17408 1.20247 1.21123 1.22344 1.22540 1.23445 1.24809 1.25933 1.27458 1.30425 1.32995 1.33828 1.39873 1.40105 1.46092 1.48558 1.50926 1.63783 1.67043 1.70247 1.71456 1.73606 1.75079 1.77874 1.81049 1.83250 22.30808 22.39609 22.44402 22.50799 22.53811 22.53991 22.58409 22.59076 22.61425 22.61780 22.62903 22.64617 22.67947 22.69503 22.70746 22.73689 22.80937 41.45906 41.47868 41.50607 41.52152 41.52783 41.54701 41.55414 41.56657 41.57786 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 O O O O 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 -0.266168 -0.307426 -0.462465 -0.460306 -0.461175 -0.526330 -0.426619 -0.434223 -0.295890 -0.161066 -0.076775 -0.162249 -0.074599 -0.016242 -0.196400 0.120886 -0.445838 -0.534948 -0.556861 0.397490 0.244664 -0.298753 -0.583824 -0.597350 0.163421 0.321913 0.228096 0.224700 0.250757 0.224326 0.223841 0.251504 0.243290 0.213239 0.285122 0.233891 0.223104 0.246840 0.211533 0.254272 0.260043 0.370957 0.239353 0.370060 0.366088 0.404355 0.417898 0.353864 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 O 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 -0.266168 -0.307426 -0.091508 -0.090247 -0.095087 -0.121975 -0.008722 -0.080359 -0.295890 0.067031 0.147926 0.088508 0.149727 0.207599 0.055104 0.120886 0.010691 -0.015935 -0.086917 0.397490 0.244664 0.167051 -0.323781 -0.357996 0.163421 0.321913 0.00000 7.04075688e-01 1.20688063e+00 6.51700187e-01 2.42799329e+02 3.06564792e+00 2.18468401e+02 5.45390919e+00 -1.99226309e+01 1.64166452e+02 -7.3961 -3.1193 -0.0006 -0.0006 0.0001 10.1073 37.0485 37.5928 62.4205 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 36.9577 37.5832 62.4158 71.8572 85.3262 96.2420 102.8016 115.5029 138.8747 142.6050 176.7104 187.8392 204.8305 206.4200 215.0790 227.3590 236.8998 264.0397 275.0083 285.2371 302.3705 329.8339 331.6316 338.6932 348.1736 359.6706 378.6953 402.3261 404.2357 418.1823 430.0149 435.4118 436.5886 454.3408 497.9247 508.8165 522.9933 531.7311 552.9835 559.3481 568.2090 574.4189 590.0760 600.7589 625.3381 643.1418 655.4039 702.2676 718.4611 749.7636 819.6730 824.8572 845.4198 862.1522 879.8021 898.4225 926.6851 940.7207 943.5304 953.2674 960.6275 967.7698 989.1530 995.8475 1008.6045 1022.9949 1033.7966 1044.4339 1048.8768 1056.9761 1062.1358 1069.0284 1098.2341 1109.8598 1117.3037 1124.0479 1151.2164 1160.8299 1163.9361 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