Gaussian 09 GINC-KIMIK2075 CBGUSER 000285920 EM64L-G09RevD.01 28-Mar-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 456.0421999999997 0 1 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7423.inp" -scrdir="/scratch/" chk=000285920.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 000285920 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 9 10 11 12 6 7 11 27 8 12 28 9 29 30 10 31 32 10 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 25 26 43 44 45 46 47 48 1.999 1.999 1.2154 1.2154 1.5436 1.5376 1.5358 1.1218 1.5376 1.5358 1.1218 1.5225 1.1173 1.1101 1.5225 1.1173 1.1101 1.5255 1.1169 1.1169 1.485 1.485 1.4038 1.4056 1.4037 1.4056 1.3938 1.0971 1.3938 1.0971 1.3936 1.0931 1.3936 1.0931 1.4057 1.0888 1.4057 1.0888 1.4055 1.0881 1.4055 1.0881 1.4926 1.4926 1.0988 1.0984 1.1013 1.0986 1.0989 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 29 6 6 6 10 10 31 1 1 1 7 7 10 2 2 2 8 8 9 3 3 5 4 4 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 23 23 23 43 43 44 24 24 24 46 46 47 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 7 11 27 11 27 27 8 12 28 12 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 10 33 10 33 33 8 9 34 9 34 34 5 13 13 6 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 25 25 22 26 26 43 44 45 44 45 45 46 47 48 47 48 48 110.5453 109.7543 108.611 108.264 109.0796 110.5844 110.5436 109.7544 108.6115 108.264 109.0815 110.5838 112.5333 109.3082 109.8692 108.9031 110.5567 105.4114 112.5322 109.3074 109.8713 108.9026 110.5577 105.4108 110.01 107.4724 103.4183 113.5715 110.4108 111.4242 110.0077 107.4742 103.416 113.5713 110.4132 111.4246 120.3251 121.9914 117.6782 120.328 121.9922 117.6743 122.0927 118.4024 119.4849 122.0932 118.4017 119.4854 120.1862 120.2868 119.5186 120.1871 120.2899 119.5144 120.3876 119.298 120.314 120.3871 119.2977 120.3147 120.3303 119.6359 120.0332 120.3315 119.6267 120.0415 120.0966 119.8451 120.0566 120.0986 119.8443 120.0559 119.498 120.1906 120.3045 119.4964 120.2036 120.2977 112.4026 112.5634 110.5772 106.9524 106.9853 107.0349 112.5339 112.385 110.6304 106.8984 107.0606 107.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 7 7 27 27 5 5 5 12 12 12 28 28 28 5 5 8 8 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 3 3 5 5 4 4 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 19 21 21 21 20 20 20 22 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 12 28 8 12 28 8 12 28 9 29 30 9 29 30 9 29 30 3 13 3 13 3 13 10 31 32 10 31 32 10 31 32 4 14 4 14 4 14 1 10 33 1 10 33 1 10 33 2 9 34 2 9 34 2 9 34 2 8 34 2 8 34 2 8 34 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 25 21 25 22 26 22 26 19 25 19 25 20 26 20 26 43 44 45 43 44 45 46 47 48 46 47 48 57.074 176.427 -62.5681 176.4281 -64.219 56.786 -62.5666 56.7864 177.7914 -54.909 66.2229 -178.5617 -175.1595 -54.0276 61.1879 64.4488 -174.4193 -59.2038 -58.3955 122.4312 62.3478 -116.8256 -178.2036 2.6231 -54.914 66.2159 -178.5686 -175.1635 -54.0336 61.1818 64.4445 -174.4255 -59.2101 -58.4088 122.4292 62.3323 -116.8296 -178.2171 2.6209 -70.6297 49.8684 175.8532 168.0072 -71.4948 54.49 52.6399 173.138 -60.8772 -70.6245 49.8742 175.8612 168.0145 -71.4869 54.5002 52.6478 173.1464 -60.8665 -163.3324 74.75 -50.6994 74.7483 -47.1693 -172.6188 -50.6978 -172.6154 61.9351 147.832 -30.5359 -33.0093 148.6228 147.7772 -30.597 -33.0756 148.5501 -179.3472 -0.4055 -0.9964 177.9453 179.9222 0.1365 1.5106 -178.2751 -179.2735 -0.3403 -0.9164 178.0168 179.8536 0.0788 1.4359 -178.3389 -0.1004 179.6198 -179.0502 0.67 -0.03 179.7641 -178.9714 0.8226 -0.9228 179.5418 178.8607 -0.6747 -1.0038 179.3959 178.7686 -0.8316 0.6933 179.7378 -179.0257 0.0188 0.468 -178.9841 -179.3252 1.2227 -0.1814 -179.2248 179.3531 0.3096 0.0488 179.5004 179.6482 -0.9002 31.8667 152.7175 -87.6228 -149.0965 -28.2457 91.414 -152.2596 -31.5136 88.031 28.2926 149.0387 -91.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 288 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= 19701 NPrTT= 98485 LenC2= 17145 LenP2D= 52865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 6.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00336 0.00487 0.00534 0.00599 0.00690 0.00792 0.00865 0.00976 0.01544 0.01551 0.01718 0.01740 0.01896 0.02016 0.02024 0.02045 0.02057 0.02071 0.02093 0.02095 0.02098 0.02101 0.02113 0.02118 0.02121 0.02127 0.02131 0.02170 0.03088 0.03312 0.03606 0.03634 0.04016 0.04395 0.04743 0.04826 0.05038 0.05212 0.05397 0.05682 0.05918 0.06406 0.07147 0.07150 0.07312 0.07320 0.07607 0.08494 0.08585 0.09230 0.09776 0.10386 0.11397 0.12208 0.14160 0.14416 0.14972 0.15668 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16021 0.16039 0.16216 0.16666 0.17130 0.18278 0.21112 0.22007 0.22036 0.22708 0.22967 0.23331 0.24007 0.24386 0.24988 0.24997 0.24999 0.25065 0.25197 0.25516 0.27330 0.27840 0.28090 0.28478 0.28932 0.29488 0.29749 0.30146 0.31313 0.31444 0.31814 0.31840 0.31875 0.31884 0.32556 0.32610 0.32765 0.33175 0.33541 0.33572 0.33790 0.33808 0.33828 0.33846 0.33878 0.34010 0.34017 0.34351 0.34462 0.34495 0.34945 0.34952 0.35017 0.35037 0.40214 0.41276 0.41521 0.41625 0.43464 0.44705 0.44862 0.45035 0.45263 0.45618 0.46682 0.47193 0.48660 0.77059 0.97446 RFO step: Lambda=-7.19767816D-08. 1 2 0.00099448 0.00000047 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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0.00193 0.00191 0.00199 0.00197 0.00195 0.00203 3.92723 3.92722 2.40526 2.40514 2.96535 2.93255 2.91154 2.08400 2.93252 2.91160 2.08407 2.88923 2.09443 2.08710 2.88917 2.09442 2.08709 2.89424 2.07857 2.07858 2.82230 2.82240 2.68815 2.69066 2.68807 2.69068 2.66291 2.06852 2.66314 2.06863 2.65466 2.06930 2.65447 2.06931 2.68229 2.07179 2.68217 2.07169 2.68819 2.07235 2.68835 2.07237 2.86609 2.86603 2.08614 2.08601 2.09327 2.08615 2.08607 2.09329 1.92560 1.91922 1.88515 1.88605 1.90457 1.94348 1.92540 1.91904 1.88565 1.88610 1.90479 1.94310 1.98484 1.89191 1.92327 1.88069 1.91010 1.86893 1.98492 1.89185 1.92330 1.88062 1.91014 1.86891 1.91860 1.84873 1.76993 1.99703 1.95899 1.95297 1.91865 1.84869 1.76994 1.99704 1.95896 1.95297 2.06203 2.10871 2.11238 2.06234 2.10893 2.11183 2.15258 2.06036 2.07012 2.15234 2.06036 2.07026 2.09930 2.10723 2.07621 2.09919 2.10694 2.07635 2.10701 2.06048 2.11569 2.10691 2.06040 2.11587 2.11677 2.08359 2.08282 2.11671 2.08350 2.08297 2.11071 2.09040 2.08207 2.11078 2.09047 2.08194 2.06237 2.10958 2.11102 2.06235 2.11036 2.11038 1.94720 1.94826 1.93199 1.89006 1.87092 1.87198 1.94773 1.94733 1.93278 1.88999 1.87137 1.87121 0.97837 3.05692 -1.10248 3.05709 -1.14755 0.97624 -1.10204 0.97651 3.10030 -0.93696 1.15423 -3.08894 -3.03575 -0.94456 1.09546 1.13160 -3.06039 -1.02037 -1.15086 2.00353 0.95192 -2.17688 3.04342 -0.08537 -0.93704 1.15407 -3.08914 -3.03552 -0.94440 1.09557 1.13214 -3.05993 -1.01996 -1.15429 2.00168 0.94816 -2.17905 3.03974 -0.08748 -1.25211 0.82521 3.07525 2.93354 -1.27233 0.97771 0.90704 2.98435 -1.04879 -1.25191 0.82540 3.07542 2.93382 -1.27206 0.97796 0.90736 2.98467 -1.04850 -2.80863 1.35825 -0.89477 1.35829 -0.75801 -3.01103 -0.89476 -3.01106 1.01910 2.92351 -0.20075 -0.23122 2.92771 2.91775 -0.20107 -0.23860 2.92576 -3.12882 -0.01966 -0.00466 3.10450 3.13834 -0.00733 0.01325 -3.13242 -3.12467 -0.02379 -0.00596 3.09492 3.13491 -0.00336 0.01499 -3.12328 -0.00436 3.13323 -3.11410 0.02350 -0.01037 3.12522 -3.11196 0.02363 -0.01296 3.12802 3.13285 -0.00937 -0.00785 3.13555 3.13031 -0.00948 0.00486 3.12435 -3.13274 -0.01325 0.01742 -3.10978 -3.11817 0.03781 0.00378 -3.11569 -3.13720 0.02652 -0.00830 3.11889 3.13149 -0.02450 0.54901 2.66638 -1.53288 -2.61531 -0.49793 1.58599 -2.64801 -0.53102 1.55185 0.50838 2.62537 -1.57495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.004177 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740767e-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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 9 10 11 12 6 7 11 27 8 12 28 9 29 30 10 31 32 10 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 25 26 43 44 45 46 47 48 2.0784 2.0784 1.2728 1.2727 1.5692 1.5518 1.5407 1.1028 1.5518 1.5408 1.1028 1.5289 1.1083 1.1045 1.5289 1.1083 1.1044 1.5315 1.0999 1.0999 1.4936 1.4936 1.4225 1.4238 1.4225 1.4238 1.4091 1.0946 1.4093 1.0947 1.4048 1.095 1.4047 1.095 1.4194 1.0964 1.4193 1.0963 1.4225 1.0966 1.4226 1.0967 1.5167 1.5166 1.1039 1.1039 1.1077 1.1039 1.1039 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 29 6 6 6 10 10 31 1 1 1 7 7 10 2 2 2 8 8 9 3 3 5 4 4 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 23 23 23 43 43 44 24 24 24 46 46 47 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 7 11 27 11 27 27 8 12 28 12 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 10 33 10 33 33 8 9 34 9 34 34 5 13 13 6 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 25 25 22 26 26 43 44 45 44 45 45 46 47 48 47 48 48 110.324 109.9667 108.0121 108.0636 109.1266 111.3505 110.3113 109.9537 108.0399 108.0678 109.139 111.3314 113.7253 108.3963 110.1979 107.7514 109.4446 107.0791 113.7302 108.3936 110.199 107.7485 109.4465 107.0762 109.9237 105.9147 101.3937 114.4302 112.2497 111.9053 109.9265 105.9123 101.3935 114.4311 112.2488 111.9048 118.1558 120.8204 121.0197 118.1712 120.8312 120.9922 123.3341 118.0499 118.6087 123.323 118.0488 118.6157 120.282 120.736 118.9565 120.2766 120.7202 118.963 120.7223 118.059 121.2183 120.7173 118.0538 121.2286 121.2825 119.381 119.3361 121.2789 119.375 119.3452 120.9361 119.7712 119.2927 120.9394 119.7752 119.2853 118.1635 120.8688 120.9553 118.1621 120.9129 120.9198 111.566 111.6257 110.6979 108.2934 107.1933 107.2572 111.5988 111.5724 110.7406 108.2887 107.223 107.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 7 7 27 27 5 5 5 12 12 12 28 28 28 5 5 8 8 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 3 3 5 5 4 4 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 19 21 21 21 20 20 20 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 8 12 28 8 12 28 8 12 28 9 29 30 9 29 30 9 29 30 3 13 3 13 3 13 10 31 32 10 31 32 10 31 32 4 14 4 14 4 14 1 10 33 1 10 33 1 10 33 2 9 34 2 9 34 2 9 34 2 8 34 2 8 34 2 8 34 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 25 21 25 22 26 22 26 19 25 19 25 20 26 20 26 43 44 45 43 44 45 46 47 48 46 47 56.0802 175.1717 -63.1436 175.1825 -65.726 55.9587 -63.119 55.9725 177.6572 -53.692 66.1189 -176.9998 -173.9452 -54.1343 62.747 64.8279 -175.3612 -58.4799 -65.9591 114.7677 54.5178 -124.7554 174.3544 -4.9188 -53.6945 66.1139 -177.0092 -173.927 -54.1185 62.7583 64.8594 -175.3322 -58.4554 -66.1289 114.708 54.3275 -124.8356 174.1706 -4.9925 -71.7589 47.2532 176.1974 168.0655 -72.9223 56.0218 51.959 170.9712 -60.0847 -71.7488 47.2629 176.2065 168.078 -72.9102 56.0333 51.9755 170.9873 -60.0692 -160.8894 77.8617 -51.254 77.8641 -43.3848 -172.5004 -51.2523 -172.5012 58.3832 167.5079 -11.4947 -13.2383 167.7591 167.212 -11.4839 -13.6471 167.657 -179.2659 -1.1187 -0.2685 177.8786 179.8159 -0.4188 0.7651 -179.4696 -179.0313 -1.3601 -0.3424 177.3288 179.6225 -0.1898 0.8638 -178.9486 -0.2525 179.5186 -178.4323 1.3387 -0.5969 179.0582 -178.3087 1.3463 -0.7488 179.2155 179.4933 -0.5424 -0.4563 179.6471 179.3501 -0.5466 0.2804 179.0123 -179.4907 -0.7588 0.9996 -178.1777 -178.6555 2.1672 0.219 -178.5118 -179.7455 1.5237 -0.473 178.7043 179.4242 -1.3986 31.5166 152.8327 -87.7655 -149.7871 -28.471 90.9308 -151.8303 -30.5348 88.8001 29.0151 150.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 456.0421999999997 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654916 0.000000 5.622384 4.914845 0.000000 4.915063 5.622240 4.331692 0.000000 3.404678 4.042335 2.391845 2.958040 0.000000 4.042403 3.404554 2.957889 2.391874 1.543631 0.000000 2.897711 3.414843 2.955488 4.381091 1.537630 2.532405 0.000000 3.414795 2.897694 4.380963 2.955406 2.532375 1.537626 2.961728 0.000000 1.998985 2.855631 4.361322 4.750583 2.544901 2.969911 1.522487 2.550025 0.000000 2.855569 1.999018 4.750488 4.361298 2.969894 2.544876 2.550035 1.522479 1.525503 0.000000 4.769092 5.031796 1.215436 3.532350 1.535794 2.518728 2.490608 3.884397 3.868358 4.371501 0.000000 5.031921 4.768963 3.532163 1.215411 2.518743 1.535811 3.884434 2.490618 4.371543 3.868357 3.004463 0.000000 5.335019 6.449665 2.365332 3.813061 2.585043 3.665602 3.595101 4.952667 4.918195 5.553910 1.484958 3.693877 0.000000 6.449794 5.334793 3.812754 2.365361 3.665599 2.585044 4.952679 3.595141 5.553926 4.918174 3.693842 1.485003 4.376500 0.000000 5.269870 7.051846 3.579989 3.259712 3.036339 3.946595 4.256017 5.025458 5.307625 5.833718 2.527972 3.596577 1.403765 4.443045 0.000000 7.052088 5.270542 3.258909 3.579799 3.946447 3.036630 5.025550 4.256626 5.834056 5.308220 3.595984 2.527979 4.442109 1.403721 4.900942 0.000000 6.416078 7.430858 2.867338 5.167703 3.803815 4.925443 4.513091 6.257400 5.947318 6.725407 2.483231 4.994478 1.405593 5.465711 2.426637 5.276130 0.000000 7.430825 6.414981 5.167761 2.867623 4.925568 3.803546 6.257338 4.512503 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2.579725 2.572922 1.528858 1.531542 0.000000 4.870848 5.131332 1.272764 3.705966 1.540730 2.547005 2.502939 3.918240 3.895725 4.411215 0.000000 5.131250 4.871088 3.703742 1.272702 2.546830 1.540763 3.918278 2.503015 4.411261 3.895795 3.056176 0.000000 5.566656 6.580295 2.408030 3.960157 2.641283 3.673733 3.709581 5.003897 5.053487 5.647198 1.493574 3.666534 0.000000 6.580126 5.567137 3.955967 2.408163 3.672849 2.641009 5.003344 3.710039 5.647070 5.053783 3.665366 1.493638 4.158490 0.000000 5.401837 7.212991 3.703140 3.514860 3.085638 4.030624 4.304511 5.126662 5.392062 5.923516 2.566973 3.701225 1.422511 4.390836 0.000000 7.212176 5.406482 3.504425 3.702692 4.026756 3.085698 5.124116 4.307651 5.923531 5.394861 3.694055 2.566856 4.382879 1.422464 5.016187 0.000000 6.833043 7.581177 2.829712 5.241208 3.912770 4.895700 4.763823 6.308599 6.217335 6.883870 2.501608 4.857169 1.423821 5.030995 2.447535 4.973522 0.000000 7.581354 6.832663 5.237957 2.829926 4.895577 3.912467 6.308515 4.763723 6.883802 6.217157 4.857201 2.501667 5.032844 1.423843 4.984669 2.447602 5.812511 0.000000 6.539815 8.621823 4.857089 4.551348 4.490888 5.402489 5.647461 6.476074 6.732027 7.303179 3.847041 4.891717 2.455771 5.396432 1.409144 6.034234 2.815043 5.722100 0.000000 8.621127 6.545700 4.539699 4.856652 5.398355 4.491101 6.473223 5.651295 7.303438 6.735642 4.883605 3.847027 5.386496 2.455768 6.033045 1.409263 5.707467 2.815105 6.865145 0.000000 7.754884 8.928368 4.231351 5.984142 5.090998 6.073114 5.999508 7.442582 7.402726 8.095958 3.803547 5.815419 2.458542 5.932329 2.822984 6.004089 1.404800 6.460493 2.438102 6.588710 0.000000 8.928310 7.755924 5.978550 4.231249 6.071792 5.090698 7.441630 6.000481 8.095892 7.403517 5.813184 3.803474 5.930872 2.458412 6.012271 2.822989 6.456341 1.404700 6.600532 2.438105 7.014340 0.000000 7.649972 9.415806 5.095826 5.714458 5.350689 6.309768 6.398117 7.538919 7.650481 8.303524 4.355949 5.852272 2.863541 6.111321 2.465279 6.493687 2.460019 6.436021 1.419410 7.138330 1.422527 7.094734 0.000000 9.415381 7.651135 5.707956 5.095870 6.307964 5.350222 7.537468 6.399091 8.303150 7.651218 5.849344 4.355903 6.108899 2.863434 6.500555 2.465281 6.430526 2.460053 7.148437 1.419342 7.093338 1.422619 7.444011 0.000000 8.936482 10.923104 6.579106 6.940536 6.837211 7.767457 7.876447 8.959186 9.095179 9.758502 5.872281 7.196652 4.380074 7.377919 3.854972 7.796784 3.851193 7.506733 2.554230 8.305488 2.558004 8.044388 1.516673 8.446469 0.000000 10.922576 8.920444 6.950663 6.581086 7.773243 6.834316 8.962255 7.866527 9.755067 9.084636 7.211100 5.872198 7.402337 4.379816 7.830210 3.855204 7.535964 3.850899 8.349414 2.554701 8.084238 2.557608 8.486867 1.516641 9.350769 0.000000 3.055630 4.889973 3.327754 2.725328 1.102781 2.179117 2.178464 2.798988 2.862927 3.349367 2.197078 2.726052 2.725450 4.042865 2.637599 4.697600 4.117948 5.054431 3.981362 6.054369 5.079039 6.334495 5.048814 6.786330 6.458818 8.277493 0.000000 4.890645 3.056068 2.723959 3.327591 2.179508 1.102814 2.799885 2.178630 3.350174 2.863437 2.726629 2.196893 4.043858 2.724655 4.701705 2.638286 5.054471 4.116810 6.058834 3.982080 6.335836 5.078078 6.788097 5.047748 8.269973 6.452660 3.076854 0.000000 3.949560 3.096613 2.534039 5.028886 2.173038 2.829159 1.108326 3.401510 2.144553 2.906057 2.666036 4.255700 4.052885 5.082331 4.924862 4.896887 4.892496 6.472431 6.260542 6.157617 6.231343 7.466392 6.843440 7.355498 8.344942 8.702646 3.081683 2.615674 0.000000 3.029786 4.457530 3.223117 5.111033 2.193501 3.525218 1.104451 3.975340 2.163679 3.506881 2.764388 4.728570 3.664868 5.817838 4.233643 5.944795 4.581002 7.077059 5.447025 7.259173 5.714640 8.208747 6.108520 8.313509 7.531310 9.722664 2.509060 3.815941 1.779666 0.000000 3.096491 3.949582 5.027765 2.532616 2.828817 2.172979 3.401322 1.108321 2.905909 2.144495 4.255415 2.665946 5.082691 4.053278 4.898887 4.927021 6.472491 4.892631 6.159945 6.263405 7.467220 6.232348 7.356834 6.844359 8.700826 8.337405 2.614553 3.081764 4.088318 4.216438 0.000000 4.457466 3.030021 5.109720 3.221045 3.525065 2.193491 3.975435 1.104445 3.506906 2.163683 4.728703 2.764580 5.818681 3.665906 5.948835 4.239656 7.077179 4.580854 7.263940 5.454229 8.210245 5.716559 8.315608 6.110721 9.715256 7.514943 3.815062 2.509103 4.216802 5.016690 1.779623 0.000000 2.536282 2.965103 4.936472 5.864015 3.541798 4.001697 2.195624 3.524536 1.099919 2.193714 4.691919 5.460754 5.875550 6.630773 6.308983 6.776587 6.926774 7.906532 7.619526 8.120178 8.131185 9.077749 8.461406 9.196162 9.899011 10.613581 3.876939 4.162853 2.482491 2.532498 3.909024 4.332127 0.000000 2.965171 2.536280 5.863877 4.935189 4.001537 3.541814 3.524540 2.195599 2.193709 1.099920 5.460689 4.691960 6.630889 5.876027 6.776341 6.312734 7.906652 6.926624 8.119637 7.624476 9.077797 8.132446 9.196527 8.462693 10.618074 9.885274 4.162015 3.877347 3.909154 4.332094 2.482486 2.532397 2.554206 0.000000 4.662469 6.774753 4.067155 2.736862 2.757283 3.554740 4.038957 4.406767 4.867334 5.274213 2.819536 3.189513 2.193920 4.162326 1.094601 5.020053 3.448688 4.733530 2.162725 6.154446 3.917111 5.927434 3.445757 6.574591 4.716121 7.985763 2.014918 4.419647 4.815630 4.098794 4.009154 5.231367 5.854520 6.027421 0.000000 6.773310 4.674062 2.717253 4.065767 3.546996 2.758250 4.401898 4.045800 5.274947 4.874019 3.173924 2.819094 4.144533 2.193753 5.010082 1.094652 4.711487 3.448546 6.144410 2.162945 5.907804 3.916994 6.556934 3.445830 7.948172 4.717035 4.411572 2.019495 4.005475 5.223299 4.819912 4.110978 6.028797 5.862880 5.063811 0.000000 7.228592 7.406124 2.471595 5.844677 4.186165 5.097317 4.817048 6.553463 6.331500 7.002908 2.664580 5.245894 2.166358 5.281509 3.430946 4.926330 1.095025 6.185138 3.909874 5.567379 2.183378 6.709998 3.458417 6.452925 4.739473 7.473361 4.636849 5.024294 4.699526 4.662251 6.886046 7.279071 6.933550 8.069186 4.345016 4.497191 0.000000 7.406537 7.228854 5.841361 2.471366 5.097120 4.186092 6.553447 4.817465 7.003146 6.331857 5.245473 2.664516 5.282586 2.166327 4.936533 3.430910 6.184441 1.095034 5.581126 3.909885 6.713100 2.183403 6.457430 3.458521 7.443829 4.739267 5.024066 4.636082 6.886096 7.278852 4.700137 4.662770 8.069413 6.934049 4.518809 4.344620 6.713225 0.000000 6.747790 9.226385 5.824270 4.721886 5.130338 5.953604 6.305169 6.855179 7.224126 7.738996 4.732069 5.316800 3.444910 5.898486 2.168778 6.718968 3.911357 6.041778 1.096355 7.547401 3.433601 6.960336 2.177513 7.683825 2.756565 8.880699 4.437064 6.728691 7.029174 6.111868 6.374389 7.616040 8.140386 8.455368 2.477079 6.929127 5.006133 5.705504 0.000000 9.225251 6.759035 4.704250 5.823193 5.946901 5.131005 6.850524 6.311720 7.739772 7.230735 5.303011 4.731866 5.880360 3.444789 6.709721 2.168778 6.016294 3.911287 7.537679 1.096302 6.936382 3.433551 7.662510 2.177507 8.826193 2.757819 6.721335 4.439346 6.370622 7.607936 7.033891 6.123888 8.456755 8.149304 6.932193 2.477209 5.680178 5.005960 8.307315 0.000000 8.741718 9.733528 4.880327 7.017180 6.047361 7.014016 6.858683 8.425665 8.309718 9.035920 4.670554 6.778750 3.449518 6.760614 3.919615 6.678853 2.169331 7.256002 3.433084 7.104886 1.096647 7.657464 2.180081 7.603152 2.760917 8.444149 6.115429 7.172606 6.982381 6.529402 8.508255 9.173231 8.976719 10.042357 5.013749 6.559299 2.516941 7.580079 4.341728 7.325042 0.000000 9.733811 8.744358 7.010420 4.880066 7.012239 6.047456 8.424533 6.860888 9.036381 8.311765 6.775178 4.670583 6.756917 3.449479 6.684926 3.919643 7.248960 2.169292 7.114460 3.433023 7.654069 1.096656 7.601154 2.180090 8.396474 2.760097 7.170652 6.115010 8.507331 9.171102 6.984508 6.533206 10.042923 8.979637 6.577707 5.013592 7.574301 2.517087 7.348061 4.341586 8.268136 0.000000 8.857215 11.293896 7.221428 7.128520 7.151379 8.125820 8.161656 9.183822 9.267106 9.963477 6.377348 7.553695 4.898952 7.892326 4.112972 8.459071 4.605581 7.981850 2.726180 9.059788 3.428033 8.626339 2.179419 9.163198 1.103947 10.129073 6.616400 8.743371 8.750497 7.763441 8.800960 9.972877 10.071438 10.747119 4.802712 8.624934 5.565354 7.779077 2.526980 9.655283 3.748609 8.932173 0.000000 9.564350 11.469411 6.926502 7.856593 7.443978 8.462211 8.354026 9.704732 9.645611 10.407523 6.359697 8.008514 4.901230 8.151253 4.616825 8.424791 4.105181 8.360718 3.434207 8.883756 2.718530 8.833008 2.180102 9.102195 1.103866 9.936559 7.151877 8.881027 8.743566 7.919325 9.513943 10.492362 10.374430 11.300694 5.558833 8.489221 4.823305 8.386140 3.761704 9.295241 2.506966 9.220788 1.789476 0.000000 9.603281 11.342746 6.996618 7.045840 7.318988 8.066589 8.487292 9.290232 9.697221 10.220720 6.335102 7.311359 4.872605 7.308128 4.336665 7.738977 4.346859 7.245735 3.067657 8.090363 3.093868 7.632288 2.171386 8.061858 1.107715 8.846908 6.972463 8.542519 8.919293 8.258751 9.039590 9.950886 10.558964 11.085949 5.144562 8.025480 5.194679 7.175496 3.163526 8.632006 3.210942 7.866502 1.780078 1.780745 0.000000 11.469845 9.807535 7.626579 6.896057 8.354580 7.477070 9.640074 8.508330 10.450804 9.806472 7.766437 6.358902 7.770524 4.902051 8.049683 4.616181 7.863780 4.105033 8.405369 3.431347 8.238243 2.719526 8.510696 2.179797 9.223271 1.103943 8.747183 7.220720 9.469366 10.355747 8.864793 8.183251 11.359496 10.591253 8.219243 5.552694 7.906964 4.822074 8.842941 3.754816 8.570380 2.509673 9.973822 9.834312 8.606433 0.000000 11.295223 9.143351 6.852746 7.190769 8.004516 7.189954 9.110248 8.334506 10.013633 9.450222 7.274044 6.377584 7.462645 4.900868 8.050036 4.113128 7.411846 4.606338 8.545727 2.722996 7.958857 3.429485 8.520649 2.179444 9.373057 1.103912 8.596033 6.698666 8.749332 9.816989 8.883308 8.057189 10.815353 10.315333 8.332390 4.796101 7.212088 5.565056 9.176383 2.516412 8.194541 3.750929 10.234450 9.848120 8.888913 1.789456 0.000000 11.339789 8.997799 7.609073 7.067156 8.326171 7.235261 9.445981 8.112525 10.112436 9.303004 7.905803 6.335811 8.238552 4.869328 8.669706 4.338697 8.462049 4.345225 9.274077 3.076151 9.089399 3.089898 9.490733 2.171902 10.396174 1.107721 8.862547 6.795542 9.147247 10.282507 8.628711 7.620914 10.939097 10.031620 8.734812 5.161742 8.369138 5.195313 9.783562 3.185766 9.481377 3.202729 11.148770 11.003770 9.908247 1.780420 1.780238 0.000000 0.1494239 0.1004113 0.0712160 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= 292 292 292 293 293 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 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= 19701 NPrTT= 98485 LenC2= 17191 LenP2D= 52875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 7.20D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 289 289 290 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1026.98682073682 -1027.04303811355 -0.056217376728 -1027.31197309390 -0.268934980349 -1027.34983381856 -0.037860724658 -1027.41920637773 -0.069372559168 -1027.42227592542 -0.003069547689 -1027.42242215311 -0.000146227695 -1027.42244849782 -0.000026344708 -1027.42245213145 -0.000003633630 -1027.42245238647 -0.000000255019 -1027.42245241432 -0.000000027848 -1027.42245241673 -0.000000002410 -1027.42245241713 -0.000000000398 -1027.42245241715 -0.000000000024 -1027.42245241709 0.000000000060 -1027.42245242 15 1.005602560426e+03 -6.796326052579e+03 2.555219487639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303226 IEndB= 303226 NGot= 402653184 MDV= 402460541 LenX= 402460541 LenY= 402366464 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. 3.46210548e-02 1.05260696e+00 -3.18631228e-03 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 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011977895 -0.004033473 -0.011978769 0.011995399 -0.004001625 0.011974594 0.042708727 0.008407549 0.064032571 -0.042729791 0.008263559 -0.064081797 -0.008382173 0.001586966 -0.009120912 0.008410802 0.001572487 0.009076498 -0.004114430 0.003264088 0.012236305 0.004091789 0.003277878 -0.012235688 0.002196672 -0.011080152 0.019665266 -0.002162136 -0.011073078 -0.019670267 -0.040613591 -0.010713115 -0.059557812 0.040460424 -0.010393649 0.059593643 0.003654994 -0.003415125 0.004774225 -0.003741277 -0.003369805 -0.004694202 0.004173893 -0.008667515 -0.012748713 -0.003418110 -0.009449202 0.012691507 0.002757320 0.001776781 0.011610307 -0.002070785 0.001011552 -0.011693585 -0.000002329 0.000906134 -0.003277782 -0.000090597 0.000955091 0.003335429 0.000324347 0.000301182 0.004032259 -0.000350352 0.000335885 -0.003993207 -0.006278570 0.003186781 -0.002379721 0.004133126 0.005712758 0.002502264 -0.009707403 0.008063521 -0.002763355 0.009192263 0.008391958 0.002965779 0.006824190 -0.000349194 0.009162631 -0.006808194 -0.000364297 -0.009145283 -0.000902193 -0.000709022 -0.005819017 0.001930637 -0.002152256 -0.002574458 0.000904135 -0.000714002 0.005829245 -0.001912006 -0.002164766 0.002565326 0.001943689 0.006580444 -0.006742614 -0.001964517 0.006569291 0.006745974 -0.001255119 0.001161568 0.000664394 0.001116243 0.001308914 -0.000669871 0.001341549 -0.001346702 0.001191010 -0.001462562 -0.001200743 -0.001184604 -0.001790064 0.001266905 -0.004228951 0.001325164 0.001765698 0.004243742 -0.003580183 0.002509949 0.003409231 0.003140531 0.003027980 -0.003376096 -0.000583467 -0.001141707 -0.003752226 -0.001401987 0.000242228 0.003845866 0.000838622 0.004336617 -0.000862606 0.000250808 0.001635674 -0.003796431 -0.000848420 0.000302244 0.003772744 0.004432828 -0.001382256 0.000427156 0.064081797 0.013713073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.44211673814 -1027.44213986869 -0.000023130549 -1027.44213915775 0.000000710940 -1027.44214002260 -0.000000864858 -1027.44214005029 -0.000000027689 -1027.44214005669 -0.000000006395 -1027.44214005707 -0.000000000381 -1027.44214005708 -0.000000000015 -1027.44214005711 -0.000000000024 -1027.44214006 9 1.004433081680e+03 -6.755355963402e+03 2.535434005972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303226 IEndB= 303226 NGot= 402653184 MDV= 402460541 LenX= 402460541 LenY= 402366464 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756968 -18.756967 -9.991410 -9.991384 -9.978908 -9.978813 -9.932925 -9.932895 -9.924483 -9.924411 -9.923121 -9.923112 -9.919246 -9.919174 -9.919146 -9.919122 -9.915520 -9.915493 -9.914350 -9.914298 -9.913834 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0.150616 0.151453 0.153221 0.159688 0.162023 0.167490 0.168017 0.173652 0.179365 0.180029 0.187213 0.189808 0.196874 0.199828 0.202021 0.210751 0.212650 0.217746 0.222540 0.227933 0.234280 0.235360 0.239332 0.240343 0.246593 0.246681 0.257387 0.266887 0.268411 0.275930 0.280285 0.282368 0.307123 0.311449 0.315273 0.317585 0.323299 0.326147 0.328517 0.336315 0.341060 0.343481 0.344629 0.355285 0.359316 0.362135 0.367665 0.368964 0.371376 0.372858 0.378552 0.380473 0.382132 0.385279 0.388079 0.395273 0.401627 0.404368 0.408243 0.409702 0.413366 0.419738 0.420990 0.429351 0.431526 0.439837 0.443749 0.447682 0.451993 0.454921 0.458806 0.463819 0.467056 0.479491 0.482684 0.488538 0.494498 0.496998 0.505587 0.511897 0.524792 0.528516 0.538566 0.540583 0.542823 0.562719 0.578631 0.595845 0.608624 0.614992 0.621377 0.623976 0.636782 0.642221 0.658570 0.661905 0.681438 0.689347 0.711499 0.719221 0.735119 0.737187 0.752699 0.767025 0.795542 0.798089 0.807728 0.814934 0.852436 0.867779 0.873464 0.882933 0.895263 0.905797 0.919611 0.924549 0.939349 0.940719 0.957133 0.964665 0.978150 0.998043 1.000913 1.009515 1.015088 1.023250 1.037783 1.048499 1.054380 1.073377 1.074623 1.080230 1.083808 1.105442 1.110826 1.113162 1.152015 1.164577 1.186529 1.206215 1.208127 1.215386 1.236424 1.251520 1.251993 1.273826 1.284983 1.311719 1.357600 1.367309 1.403758 1.451591 1.470784 1.478746 1.536336 1.772429 1.786669 6.165981 7.265023 22.309904 22.348631 22.453891 22.508609 22.518126 22.563605 22.565849 22.568701 22.575066 22.585293 22.626392 22.637831 22.640262 22.648683 22.677320 22.686845 22.692399 22.700583 22.710794 22.721790 22.779489 22.781477 41.584363 41.587708 29.116601 29.116632 15.954853 15.955077 15.959838 15.958486 15.956495 15.956495 15.956368 15.955387 15.953137 15.953148 15.953873 15.953865 15.956068 15.956068 15.954011 15.954017 15.954622 15.954621 15.954396 15.954387 15.955884 15.955885 2.570513 2.618302 1.176659 1.499731 1.498718 1.271021 0.745384 1.550150 1.488381 1.301165 1.542764 1.605197 1.170947 1.500742 1.482738 1.529956 1.426839 1.517846 1.496775 1.492698 1.503628 1.302169 1.339434 1.256058 1.048196 1.272910 1.377031 1.327142 1.267916 1.336688 1.083673 1.211812 1.041177 1.368620 1.432032 0.939850 0.948896 1.192991 1.193332 1.402769 1.776163 1.347260 1.623616 1.275581 1.273671 1.245973 1.367335 1.293843 1.250852 1.339338 1.506601 1.393702 1.229669 1.500773 1.270338 1.455344 1.310893 1.510133 0.713744 0.754235 0.771709 0.786898 1.136913 1.144373 1.369832 1.374008 2.280971 2.329707 1.746373 1.735199 1.395430 1.363337 1.376446 1.358339 1.690795 1.715256 0.364370 0.402643 0.344452 0.364834 0.290604 0.550653 1.146307 1.370799 1.388113 1.121859 1.182820 1.366766 1.194162 1.386667 1.203450 1.198936 1.271156 1.183348 1.131111 1.101405 1.286868 1.254376 1.387587 1.295337 1.293964 1.215916 1.053535 0.980971 1.496534 1.244885 1.347853 1.340620 1.188323 1.349837 1.252416 1.312996 0.983168 1.401933 1.221123 1.339451 1.933119 1.345148 1.481621 1.306277 1.475748 1.377916 1.475411 1.598311 1.575450 1.355774 1.329061 1.450435 1.609449 1.374109 1.652345 1.359052 1.497498 1.403895 1.325185 1.815938 1.472463 1.587288 1.594369 1.853617 1.622543 1.661369 1.854009 1.806270 1.742766 1.861539 1.759068 1.921634 1.851874 1.991211 2.022533 1.681701 1.847871 1.855721 2.014709 2.012968 1.878184 2.006430 1.852079 1.935911 1.555819 1.971630 2.036393 1.563390 2.116275 1.760015 2.038248 1.864234 1.967819 1.576777 1.484023 1.792991 1.648135 1.562684 1.874323 1.850758 1.876209 2.222059 2.159958 2.197729 1.644189 2.143818 1.853459 2.089126 2.309566 2.139936 2.170535 2.467762 2.360476 3.081465 3.103561 2.312363 2.205616 2.295274 2.132477 2.173174 2.044925 2.170050 1.831429 2.363633 2.290365 2.267263 2.313848 2.492687 2.404415 2.477150 2.255490 2.775390 2.567404 2.845197 2.904218 2.848597 2.840434 2.919077 2.942962 2.827142 2.726701 2.826547 3.051431 2.991905 2.907452 2.951724 3.003622 2.926707 3.006431 2.851007 2.892908 2.822565 2.847594 2.753507 2.684779 2.756250 2.822676 2.942658 2.979024 2.742667 2.648004 2.803763 2.738386 2.666844 2.653645 3.059521 2.704435 2.590717 2.638244 2.712436 2.981857 2.803071 2.869099 2.928972 2.868827 2.984327 2.967881 3.069989 5.302312 5.239378 3.104759 3.350672 57.410419 57.408858 57.416158 57.413511 57.415868 57.407228 57.407916 57.408446 57.405690 57.405413 57.397638 57.379841 57.380419 57.393338 57.391724 57.394866 57.380324 57.391542 57.398423 57.399871 57.381841 57.381789 105.840479 105.839359 1.004433081680D+03 PT11263.800S 2018-03-28T11:19:00.000+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 Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.012475 0.012241 -0.188876 -0.188789 -0.193749 -0.193712 -0.470568 -0.470657 -0.509414 -0.509272 0.038590 0.038582 0.369713 0.369566 -0.360830 -0.361064 -0.383573 -0.384042 -0.437476 -0.438096 -0.409391 -0.408139 0.467430 0.466983 -0.822494 -0.821951 0.286182 0.285867 0.272478 0.261698 0.272535 0.261536 0.339132 0.339122 0.277216 0.277370 0.264049 0.263911 0.244387 0.244537 0.241609 0.241512 0.231364 0.228882 0.241536 0.229068 0.231683 0.240836 0.00000 -9.97881 -9.93292 -9.93289 -9.92448 -9.92441 -9.92312 -9.92311 -9.91925 -9.91917 -9.91915 -9.91912 -9.91552 -9.91549 -9.91435 -9.91430 -9.91383 -9.91382 -9.90277 -9.90269 -0.95250 -0.95003 -0.80602 -0.79117 -0.79115 -0.74414 -0.74086 -0.72001 -0.71654 -0.69694 -0.68614 -0.68521 -0.67754 -0.64629 -0.64088 -0.60142 -0.58925 -0.55851 -0.55750 -0.55276 -0.54734 -0.50960 -0.50751 -0.48436 -0.47120 -0.46473 -0.43671 -0.42780 -0.42747 -0.41808 -0.41616 -0.41077 -0.40603 -0.40421 -0.39715 -0.38426 -0.38387 -0.38241 -0.38225 -0.37935 -0.37151 -0.37052 -0.36262 -0.35510 -0.34909 -0.34697 -0.34460 -0.33009 -0.32432 -0.32147 -0.32069 -0.31324 -0.31295 -0.30793 -0.30507 -0.30153 -0.29649 -0.28840 -0.25425 -0.24803 -0.24638 -0.24556 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0.81397 0.75520 0.55635 0.81021 0.85038 0.94236 0.16221 0.09736 0.19172 1.17438 0.81401 0.75004 0.56024 0.82804 0.86390 0.92354 0.20694 0.10972 0.17565 1.17438 0.81401 0.75013 0.55941 0.82615 0.86334 0.92589 0.19783 0.11936 0.17715 1.17439 0.81403 0.75006 0.56700 0.82805 0.87535 0.91134 0.18274 0.18852 0.09808 1.17439 0.81403 0.75006 0.56693 0.82713 0.87791 0.90972 0.17460 0.19646 0.09721 1.17447 0.81401 0.76271 0.39884 0.79792 0.84803 0.90832 0.06422 -0.00975 -0.19659 1.17447 0.81401 0.76271 0.39929 0.79914 0.84669 0.90848 0.08249 -0.02369 -0.20126 1.17419 0.81432 0.72358 0.73224 0.90313 0.89687 0.93423 0.19883 0.18417 0.24400 1.17419 0.81432 0.72360 0.73199 0.90514 0.89481 0.93425 0.19641 0.18534 0.24553 0.51495 0.21290 0.51488 0.21254 0.50337 0.21862 0.51079 0.22817 0.50336 0.21859 0.51080 0.22823 0.51085 0.15183 0.51085 0.15186 0.51369 0.23489 0.51357 0.23395 0.51068 0.21583 0.51068 0.21578 0.51537 0.24707 0.51540 0.24695 0.51559 0.24943 0.51560 0.24940 0.50935 0.26007 0.50954 0.26211 0.50526 0.25305 0.50949 0.26208 0.50942 0.25967 0.50535 0.25323 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 Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.031836 -0.031888 -0.233640 -0.233308 -0.199029 -0.199884 -0.454739 -0.454961 -0.472120 -0.472044 0.090464 0.090218 0.315903 0.316048 -0.343703 -0.344761 -0.353753 -0.354182 -0.406450 -0.407637 -0.389558 -0.388435 0.437823 0.437668 -0.805535 -0.805573 0.272157 0.272578 0.278010 0.261040 0.278057 0.260968 0.337323 0.337288 0.251421 0.252481 0.273496 0.273543 0.237566 0.237652 0.234976 0.235000 0.230573 0.228345 0.241684 0.228431 0.230914 0.241414 0.00000 3.61933926e-02 1.76510944e+00 -1.23909053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0920 4.4865 -0.0315 4.4875 -156.7162 -163.7936 -175.8775 0.0418 -2.0609 -0.1361 8.7462 1.6689 -10.4151 0.0418 -2.0609 -0.1361 7.5915 373.9099 0.9885 -0.7299 204.4043 -1.3078 -0.8428 112.3859 -1.1486 14.3233 -6316.5682 -9271.7058 -1630.0866 12.2526 161.9838 -3.7378 -13.1828 81.1294 3.0972 -2413.8403 -1265.0541 -1721.4070 1.6612 -101.7886 -0.8737 0 -1027.4421401 4.748E-9 2.396E-5 6.5025948,1.2407757,-7.7433705,0.0311104,-1.5322349,-0.1011791 C01 [X(C22H22Br2O2)] 0.0361934 1.7651094 -0.0123909 @ 0.000000884 0.000009484 0.000002927 -0.000001430 0.000011289 -0.000000540 0.000025457 -0.000022428 0.000023720 -0.000040413 -0.000011969 -0.000007361 0.000009077 -0.000000132 0.000044947 -0.000025783 0.000009519 -0.000025776 0.000015385 -0.000039336 0.000021863 -0.000015404 -0.000046149 -0.000021100 0.000000276 0.000003543 -0.000056187 0.000001159 0.000007995 0.000058604 -0.000082222 0.000087988 -0.000065654 0.000128219 0.000063514 0.000024142 0.000057481 -0.000057292 0.000022836 -0.000065997 -0.000045921 -0.000018742 -0.000008011 0.000004583 0.000000293 0.000003220 0.000007655 0.000004606 -0.000024441 0.000026411 0.000002176 0.000020382 0.000017563 -0.000003274 -0.000014479 0.000006056 -0.000006494 -0.000008772 0.000014678 0.000012027 0.000006110 0.000010054 0.000015773 0.000016083 -0.000002694 -0.000016653 0.000005944 -0.000004032 -0.000015638 -0.000005901 -0.000009750 0.000010547 0.000014504 -0.000025637 0.000006931 -0.000007941 -0.000014095 -0.000003917 -0.000020023 -0.000002523 -0.000018479 0.000023557 0.000002956 0.000018199 -0.000007697 0.000012000 0.000006230 0.000001335 0.000001671 -0.000002078 0.000005641 0.000011123 -0.000002020 0.000001249 0.000000687 0.000003815 0.000007832 -0.000002281 0.000009722 -0.000007542 -0.000001973 -0.000008361 0.000008337 -0.000008451 -0.000002917 -0.000012547 -0.000014080 0.000002378 0.000001007 -0.000007879 -0.000000400 -0.000000884 -0.000008816 0.000000501 0.000001130 -0.000002970 0.000008445 0.000001972 -0.000001307 -0.000010486 0.000006210 -0.000000682 -0.000006379 -0.000004474 -0.000001908 0.000004271 0.000000356 0.000006452 0.000000252 -0.000012339 0.000001894 -0.000006038 0.000001687 0.000003700 0.000006668 -0.000007781 0.000006020 0.000007455 0.000010200 -0.000000986 -0.000004693 -0.000000611 0.000006458 -0.000016144 456.0421999999997 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285920 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 456.0421999999997 0 1 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8373.inp" -scrdir="/scratch/" chk=000285920-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 000285920 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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| 0.000219 0.000039 0.116630 0.025039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.471977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.0467504352 306 702 306 92 92 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 0 456.0421999999997 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761842 0.000000 5.684794 4.954709 0.000000 4.954918 5.683995 4.619735 0.000000 3.505240 4.148860 2.417528 3.043324 0.000000 4.149054 3.505231 3.041872 2.417698 1.569159 0.000000 2.970320 3.497976 2.896781 4.441318 1.551817 2.561624 0.000000 3.497999 2.970357 4.440250 2.895570 2.561407 1.551794 2.979524 0.000000 2.078386 2.900126 4.318842 4.767559 2.579687 3.006668 1.528876 2.572920 0.000000 2.900169 2.078387 4.767387 4.318017 3.006492 2.579725 2.572922 1.528858 1.531543 0.000000 4.870848 5.131332 1.272764 3.705966 1.540730 2.547005 2.502939 3.918239 3.895724 4.411215 0.000000 5.131250 4.871088 3.703742 1.272702 2.546830 1.540762 3.918278 2.503014 4.411261 3.895794 3.056176 0.000000 5.566656 6.580296 2.408031 3.960157 2.641283 3.673733 3.709581 5.003897 5.053487 5.647198 1.493575 3.666534 0.000000 6.580126 5.567138 3.955967 2.408162 3.672849 2.641008 5.003344 3.710039 5.647070 5.053782 3.665366 1.493639 4.158490 0.000000 5.401837 7.212991 3.703139 3.514860 3.085639 4.030624 4.304511 5.126662 5.392061 5.923516 2.566972 3.701225 1.422510 4.390836 0.000000 7.212177 5.406482 3.504424 3.702692 4.026756 3.085698 5.124116 4.307651 5.923530 5.394861 3.694055 2.566857 4.382880 1.422465 5.016187 0.000000 6.833043 7.581177 2.829712 5.241207 3.912770 4.895699 4.763822 6.308598 6.217334 6.883869 2.501608 4.857169 1.423821 5.030995 2.447535 4.973522 0.000000 7.581354 6.832663 5.237956 2.829926 4.895577 3.912467 6.308515 4.763723 6.883802 6.217157 4.857200 2.501668 5.032844 1.423842 4.984669 2.447602 5.812511 0.000000 6.539815 8.621823 4.857089 4.551348 4.490888 5.402488 5.647460 6.476073 6.732026 7.303178 3.847040 4.891717 2.455770 5.396431 1.409143 6.034234 2.815042 5.722100 0.000000 8.621128 6.545701 4.539699 4.856652 5.398355 4.491101 6.473223 5.651295 7.303438 6.735642 4.883605 3.847028 5.386497 2.455769 6.033046 1.409264 5.707467 2.815105 6.865145 0.000000 7.754884 8.928368 4.231351 5.984142 5.090999 6.073114 5.999508 7.442582 7.402726 8.095958 3.803548 5.815419 2.458542 5.932329 2.822984 6.004090 1.404800 6.460493 2.438102 6.588711 0.000000 8.928311 7.755925 5.978549 4.231249 6.071792 5.090698 7.441630 6.000481 8.095892 7.403517 5.813184 3.803474 5.930872 2.458413 6.012271 2.822990 6.456341 1.404700 6.600531 2.438105 7.014340 0.000000 7.649973 9.415807 5.095827 5.714459 5.350690 6.309768 6.398118 7.538919 7.650481 8.303524 4.355950 5.852272 2.863541 6.111322 2.465280 6.493688 2.460020 6.436021 1.419410 7.138331 1.422527 7.094734 0.000000 9.415381 7.651135 5.707955 5.095870 6.307963 5.350221 7.537468 6.399090 8.303150 7.651217 5.849344 4.355903 6.108899 2.863434 6.500555 2.465281 6.430526 2.460052 7.148437 1.419342 7.093338 1.422619 7.444011 0.000000 8.936482 10.923105 6.579107 6.940536 6.837212 7.767457 7.876447 8.959186 9.095179 9.758502 5.872282 7.196652 4.380074 7.377919 3.854973 7.796785 3.851193 7.506733 2.554231 8.305489 2.558005 8.044388 1.516672 8.446470 0.000000 10.922577 8.920444 6.950663 6.581086 7.773244 6.834316 8.962255 7.866527 9.755067 9.084636 7.211101 5.872199 7.402338 4.379817 7.830210 3.855204 7.535965 3.850899 8.349414 2.554700 8.084238 2.557608 8.486868 1.516641 9.350770 0.000000 3.055630 4.889974 3.327754 2.725328 1.102781 2.179118 2.178464 2.798988 2.862927 3.349367 2.197078 2.726052 2.725450 4.042865 2.637599 4.697601 4.117948 5.054431 3.981362 6.054370 5.079039 6.334496 5.048814 6.786330 6.458818 8.277494 0.000000 4.890645 3.056069 2.723958 3.327591 2.179507 1.102814 2.799885 2.178629 3.350174 2.863437 2.726628 2.196893 4.043858 2.724656 4.701704 2.638287 5.054470 4.116810 6.058833 3.982081 6.335836 5.078078 6.788098 5.047748 8.269973 6.452660 3.076854 0.000000 3.949560 3.096614 2.534039 5.028886 2.173038 2.829159 1.108326 3.401510 2.144553 2.906057 2.666035 4.255700 4.052885 5.082331 4.924862 4.896887 4.892496 6.472431 6.260541 6.157618 6.231343 7.466393 6.843440 7.355498 8.344943 8.702646 3.081683 2.615674 0.000000 3.029786 4.457530 3.223117 5.111033 2.193501 3.525217 1.104451 3.975340 2.163678 3.506881 2.764387 4.728569 3.664868 5.817837 4.233642 5.944795 4.581002 7.077058 5.447025 7.259173 5.714640 8.208747 6.108521 8.313509 7.531310 9.722664 2.509059 3.815941 1.779666 0.000000 3.096491 3.949582 5.027765 2.532616 2.828816 2.172979 3.401321 1.108321 2.905909 2.144494 4.255414 2.665946 5.082691 4.053277 4.898887 4.927021 6.472490 4.892631 6.159945 6.263405 7.467220 6.232349 7.356835 6.844359 8.700826 8.337405 2.614553 3.081764 4.088317 4.216437 0.000000 4.457466 3.030021 5.109720 3.221045 3.525065 2.193491 3.975435 1.104445 3.506906 2.163682 4.728703 2.764580 5.818682 3.665906 5.948835 4.239655 7.077179 4.580854 7.263940 5.454230 8.210245 5.716559 8.315608 6.110720 9.715256 7.514943 3.815062 2.509103 4.216803 5.016690 1.779623 0.000000 2.536281 2.965103 4.936472 5.864015 3.541798 4.001697 2.195624 3.524535 1.099918 2.193714 4.691918 5.460754 5.875550 6.630773 6.308983 6.776587 6.926774 7.906532 7.619526 8.120179 8.131185 9.077750 8.461406 9.196162 9.899011 10.613581 3.876939 4.162853 2.482491 2.532498 3.909023 4.332127 0.000000 2.965171 2.536280 5.863876 4.935188 4.001537 3.541814 3.524540 2.195599 2.193710 1.099920 5.460689 4.691960 6.630889 5.876027 6.776341 6.312733 7.906652 6.926624 8.119637 7.624476 9.077796 8.132446 9.196527 8.462692 10.618074 9.885274 4.162015 3.877347 3.909154 4.332094 2.482485 2.532397 2.554206 0.000000 4.662469 6.774753 4.067155 2.736862 2.757284 3.554740 4.038957 4.406766 4.867334 5.274212 2.819536 3.189513 2.193920 4.162326 1.094602 5.020053 3.448688 4.733530 2.162725 6.154446 3.917111 5.927434 3.445758 6.574591 4.716121 7.985764 2.014917 4.419647 4.815630 4.098794 4.009154 5.231367 5.854519 6.027421 0.000000 6.773311 4.674062 2.717253 4.065767 3.546996 2.758250 4.401898 4.045799 5.274947 4.874019 3.173925 2.819094 4.144534 2.193753 5.010082 1.094652 4.711487 3.448546 6.144410 2.162945 5.907805 3.916995 6.556935 3.445829 7.948173 4.717035 4.411573 2.019495 4.005476 5.223299 4.819912 4.110978 6.028797 5.862880 5.063812 0.000000 7.228593 7.406124 2.471596 5.844678 4.186166 5.097317 4.817048 6.553463 6.331500 7.002908 2.664581 5.245894 2.166358 5.281509 3.430946 4.926330 1.095026 6.185138 3.909873 5.567379 2.183378 6.709998 3.458418 6.452925 4.739473 7.473362 4.636850 5.024294 4.699526 4.662251 6.886047 7.279071 6.933551 8.069187 4.345016 4.497192 0.000000 7.406537 7.228854 5.841361 2.471366 5.097120 4.186092 6.553447 4.817465 7.003146 6.331857 5.245473 2.664517 5.282586 2.166327 4.936534 3.430910 6.184441 1.095035 5.581126 3.909886 6.713100 2.183403 6.457430 3.458522 7.443830 4.739268 5.024067 4.636082 6.886096 7.278851 4.700137 4.662770 8.069413 6.934049 4.518809 4.344620 6.713225 0.000000 6.747790 9.226386 5.824270 4.721886 5.130339 5.953604 6.305169 6.855179 7.224126 7.738996 4.732069 5.316800 3.444910 5.898486 2.168779 6.718969 3.911356 6.041778 1.096355 7.547402 3.433601 6.960336 2.177512 7.683826 2.756565 8.880699 4.437064 6.728691 7.029174 6.111868 6.374390 7.616040 8.140386 8.455368 2.477080 6.929127 5.006133 5.705504 0.000000 9.225252 6.759036 4.704250 5.823193 5.946901 5.131005 6.850525 6.311720 7.739773 7.230736 5.303012 4.731867 5.880360 3.444790 6.709721 2.168779 6.016294 3.911287 7.537679 1.096302 6.936382 3.433552 7.662511 2.177506 8.826193 2.757819 6.721336 4.439347 6.370622 7.607936 7.033892 6.123888 8.456756 8.149305 6.932194 2.477209 5.680178 5.005961 8.307315 0.000000 8.741719 9.733529 4.880328 7.017181 6.047361 7.014016 6.858684 8.425665 8.309718 9.035920 4.670555 6.778751 3.449518 6.760615 3.919615 6.678853 2.169332 7.256001 3.433084 7.104887 1.096647 7.657464 2.180081 7.603152 2.760917 8.444150 6.115429 7.172607 6.982381 6.529402 8.508255 9.173231 8.976719 10.042358 5.013749 6.559300 2.516942 7.580079 4.341727 7.325043 0.000000 9.733812 8.744358 7.010420 4.880066 7.012239 6.047455 8.424533 6.860888 9.036381 8.311765 6.775178 4.670583 6.756917 3.449479 6.684926 3.919643 7.248960 2.169292 7.114460 3.433023 7.654069 1.096655 7.601154 2.180091 8.396474 2.760097 7.170652 6.115010 8.507331 9.171101 6.984508 6.533206 10.042923 8.979637 6.577707 5.013593 7.574301 2.517087 7.348061 4.341586 8.268136 0.000000 8.857215 11.293897 7.221428 7.128521 7.151380 8.125819 8.161656 9.183821 9.267106 9.963477 6.377349 7.553695 4.898952 7.892326 4.112972 8.459072 4.605581 7.981850 2.726180 9.059789 3.428033 8.626339 2.179419 9.163199 1.103947 10.129074 6.616400 8.743371 8.750498 7.763441 8.800960 9.972877 10.071438 10.747119 4.802712 8.624934 5.565355 7.779077 2.526979 9.655283 3.748609 8.932173 0.000000 9.564350 11.469411 6.926503 7.856593 7.443978 8.462210 8.354026 9.704731 9.645610 10.407523 6.359697 8.008514 4.901229 8.151253 4.616825 8.424792 4.105181 8.360718 3.434207 8.883756 2.718530 8.833008 2.180102 9.102195 1.103866 9.936560 7.151877 8.881027 8.743566 7.919325 9.513943 10.492362 10.374429 11.300694 5.558833 8.489221 4.823305 8.386141 3.761704 9.295241 2.506966 9.220788 1.789476 0.000000 9.603281 11.342745 6.996618 7.045840 7.318988 8.066588 8.487292 9.290231 9.697220 10.220719 6.335102 7.311358 4.872604 7.308127 4.336664 7.738977 4.346858 7.245735 3.067656 8.090363 3.093868 7.632287 2.171385 8.061858 1.107715 8.846908 6.972462 8.542518 8.919293 8.258751 9.039590 9.950885 10.558963 11.085948 5.144562 8.025480 5.194678 7.175496 3.163525 8.632005 3.210941 7.866501 1.780078 1.780745 0.000000 11.469845 9.807535 7.626579 6.896057 8.354580 7.477069 9.640074 8.508329 10.450803 9.806472 7.766437 6.358902 7.770524 4.902051 8.049683 4.616181 7.863781 4.105033 8.405369 3.431347 8.238243 2.719526 8.510696 2.179797 9.223271 1.103943 8.747183 7.220720 9.469366 10.355747 8.864793 8.183251 11.359496 10.591253 8.219243 5.552694 7.906964 4.822074 8.842941 3.754816 8.570381 2.509673 9.973823 9.834313 8.606432 0.000000 11.295223 9.143351 6.852745 7.190768 8.004516 7.189954 9.110248 8.334505 10.013632 9.450221 7.274045 6.377584 7.462645 4.900868 8.050036 4.113128 7.411846 4.606337 8.545727 2.722995 7.958857 3.429485 8.520650 2.179444 9.373058 1.103912 8.596034 6.698666 8.749332 9.816988 8.883307 8.057188 10.815353 10.315332 8.332390 4.796101 7.212088 5.565056 9.176383 2.516412 8.194542 3.750929 10.234450 9.848121 8.888913 1.789456 0.000000 11.339789 8.997799 7.609072 7.067156 8.326170 7.235261 9.445981 8.112524 10.112436 9.303003 7.905803 6.335812 8.238553 4.869328 8.669706 4.338697 8.462049 4.345225 9.274077 3.076150 9.089399 3.089899 9.490733 2.171902 10.396174 1.107720 8.862547 6.795542 9.147247 10.282506 8.628711 7.620914 10.939097 10.031620 8.734813 5.161742 8.369138 5.195314 9.783563 3.185765 9.481378 3.202730 11.148771 11.003770 9.908247 1.780420 1.780238 0.000000 C22H22Br2O2 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 0 456.0421999999997 AuxInfo=1/0/N:25,26,19,21,20,22,15,17,16,18,7,8,23,24,13,14,5,6,9,10,11,12,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,21.3,22.3,25.1,26.1/rA:48BrBrO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8s9;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s24;s5;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1494239 0.1004113 0.0712160 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= 19701 NPrTT= 98485 LenC2= 17191 LenP2D= 52875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 7.20D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 289 289 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1027.02202031108 -1026.81873165850 0.203288652585 -1027.14649506323 -0.327763404734 -1027.36290622326 -0.216411160026 -1027.43207635414 -0.069170130888 -1027.44102234030 -0.008945986151 -1027.44194999300 -0.000927652704 -1027.44212669751 -0.000176704506 -1027.44214315316 -0.000016455656 -1027.44214411964 -0.000000966482 -1027.44214434201 -0.000000222364 -1027.44214438449 -0.000000042482 -1027.44214438623 -0.000000001738 -1027.44214438663 -0.000000000404 -1027.44214438665 -0.000000000018 -1027.44214438664 0.000000000010 -1027.44214439 16 1.004432838127e+03 -6.755355531526e+03 2.535433798576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303730 IEndB= 303730 NGot= 402653184 MDV= 402460037 LenX= 402460037 LenY= 402365960 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. 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= 402652394 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= 760000000 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. 146 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.51D+02 8.53D+00. AX will form 146 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.65D+02 2.02D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.26D-01 9.96D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.14D-04 1.92D-03. 101 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.06D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.55D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.32D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.635 -0.302 292.845 0.398 46.733 239.619 489.548 -0.726 515.913 0.888 181.104 559.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11659S 2018-03-28T12:07:55.000+02:00 -18.75697 -18.75697 -9.99141 -9.99139 -9.97891 -9.97881 -9.93293 -9.93290 -9.92448 -9.92441 -9.92313 -9.92312 -9.91925 -9.91918 -9.91915 -9.91912 -9.91552 -9.91549 -9.91436 -9.91430 -9.91384 -9.91382 -9.90277 -9.90269 -0.95250 -0.95003 -0.80602 -0.79118 -0.79115 -0.74414 -0.74086 -0.72001 -0.71654 -0.69694 -0.68614 -0.68521 -0.67754 -0.64629 -0.64088 -0.60142 -0.58925 -0.55851 -0.55750 -0.55276 -0.54734 -0.50960 -0.50751 -0.48436 -0.47120 -0.46473 -0.43671 -0.42781 -0.42747 -0.41808 -0.41616 -0.41078 -0.40603 -0.40421 -0.39715 -0.38426 -0.38387 -0.38241 -0.38225 -0.37935 -0.37151 -0.37052 -0.36262 -0.35510 -0.34910 -0.34697 -0.34461 -0.33010 -0.32432 -0.32147 -0.32069 -0.31324 -0.31295 -0.30793 -0.30507 -0.30153 -0.29649 -0.28840 -0.25425 -0.24802 -0.24638 -0.24556 -0.23811 -0.23725 -0.22958 -0.22948 -0.21094 -0.20491 -0.10335 -0.09859 -0.09079 -0.04846 -0.04711 -0.04092 -0.01263 -0.01184 0.02648 0.02932 0.04005 0.05246 0.05671 0.05992 0.08368 0.08821 0.08887 0.09220 0.09359 0.09564 0.10163 0.10927 0.11520 0.12580 0.12626 0.13064 0.13368 0.13433 0.14233 0.14628 0.14844 0.15062 0.15145 0.15322 0.15969 0.16202 0.16748 0.16801 0.17365 0.17936 0.18000 0.18721 0.18981 0.19687 0.19983 0.20202 0.21074 0.21260 0.21774 0.22252 0.22793 0.23428 0.23536 0.23933 0.24034 0.24659 0.24667 0.25738 0.26688 0.26840 0.27592 0.28025 0.28234 0.30712 0.31146 0.31526 0.31755 0.32327 0.32613 0.32850 0.33628 0.34107 0.34349 0.34461 0.35528 0.35932 0.36213 0.36765 0.36896 0.37137 0.37286 0.37855 0.38047 0.38211 0.38526 0.38807 0.39527 0.40161 0.40436 0.40824 0.40968 0.41335 0.41972 0.42096 0.42935 0.43152 0.43983 0.44375 0.44769 0.45199 0.45491 0.45880 0.46382 0.46705 0.47948 0.48266 0.48854 0.49449 0.49699 0.50558 0.51188 0.52478 0.52848 0.53856 0.54057 0.54280 0.56272 0.57864 0.59583 0.60861 0.61500 0.62136 0.62397 0.63678 0.64221 0.65862 0.66194 0.68139 0.68937 0.71148 0.71922 0.73512 0.73718 0.75269 0.76701 0.79554 0.79809 0.80771 0.81492 0.85243 0.86778 0.87345 0.88293 0.89526 0.90578 0.91961 0.92452 0.93934 0.94071 0.95713 0.96466 0.97815 0.99804 1.00092 1.00952 1.01509 1.02325 1.03778 1.04851 1.05438 1.07338 1.07462 1.08023 1.08382 1.10541 1.11081 1.11315 1.15202 1.16458 1.18652 1.20621 1.20812 1.21539 1.23641 1.25152 1.25199 1.27383 1.28498 1.31173 1.35758 1.36730 1.40376 1.45159 1.47078 1.47875 1.53634 1.77243 1.78667 6.16600 7.26503 22.30990 22.34863 22.45389 22.50860 22.51812 22.56360 22.56584 22.56870 22.57507 22.58529 22.62639 22.63783 22.64026 22.64868 22.67732 22.68684 22.69240 22.70058 22.71079 22.72179 22.77948 22.78147 41.58436 41.58770 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 Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.031867 -0.031919 -0.233575 -0.233246 -0.198963 -0.199828 -0.454737 -0.454960 -0.472066 -0.471990 0.090262 0.090024 0.315911 0.316064 -0.343615 -0.344671 -0.353797 -0.354230 -0.406466 -0.407675 -0.389515 -0.388381 0.437794 0.437611 -0.805534 -0.805506 0.272165 0.272592 0.277993 0.261041 0.278042 0.260968 0.337315 0.337281 0.251402 0.252468 0.273519 0.273567 0.237568 0.237656 0.234973 0.234995 0.230570 0.228349 0.241690 0.228416 0.230905 0.241401 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 Br Br O O C C C C C C C C C C C C C C C C C C C C C C -0.031867 -0.031919 -0.233575 -0.233246 0.073202 0.072764 0.084297 0.084049 -0.134751 -0.134709 0.090262 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