Gaussian 09 GINC-KIMIK2027 CBGUSER 000264868 EM64L-G09RevD.01 5-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 428.03209999999973 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13528.inp" -scrdir="/scratch/" chk=000264868.chk nprocshared=4 mem=7GB #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 000264868 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 79 79 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 10 6 10 11 25 7 10 12 26 8 27 28 9 29 30 9 31 32 33 34 13 35 14 36 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.9974 1.9933 1.2074 1.5403 1.5329 1.5344 1.1201 1.5415 1.5333 1.5357 1.1199 1.5353 1.1097 1.1086 1.536 1.1106 1.1093 1.5353 1.1069 1.1092 1.11 1.1093 1.4975 1.119 1.5027 1.1191 1.4036 1.4044 1.4038 1.4035 1.3979 1.0892 1.3982 1.0914 1.3962 1.09 1.3966 1.0898 1.3978 1.0892 1.3978 1.0892 1.3994 1.0892 1.3993 1.0887 1.0886 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 6 10 10 11 7 7 7 10 10 12 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 3 3 4 1 1 1 4 4 13 2 2 2 5 5 14 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 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 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 10 11 25 11 25 25 10 12 26 12 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 4 5 5 4 13 35 13 35 35 5 14 36 14 36 36 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 108.0427 111.8961 108.4261 109.6443 109.6231 109.1752 108.698 113.2299 108.2099 108.5082 109.4662 108.6828 112.5592 108.8604 109.979 109.5289 110.0554 105.6142 114.6879 109.8377 108.5567 108.2438 109.596 105.5264 113.2955 110.3455 108.3949 110.2587 108.9637 105.2392 114.9672 109.5282 108.0692 109.8263 109.0574 104.8954 122.6731 123.0163 114.2766 107.0322 109.2053 103.8948 113.9892 109.9935 112.1075 110.032 109.5819 104.0743 111.5978 109.9936 111.3022 119.2658 121.1244 119.6096 118.7107 121.6181 119.6324 120.053 120.2819 119.6643 120.0879 120.1676 119.7266 120.0724 119.9926 119.9261 120.0256 120.3422 119.6302 120.2001 119.7831 120.0163 120.1477 119.7103 120.1419 120.2067 119.8597 119.9325 120.2537 119.8368 119.9095 119.8547 120.1025 120.0418 119.8515 120.1046 120.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 25 25 25 6 6 11 11 25 25 6 6 6 10 10 10 25 25 25 10 10 10 12 12 12 26 26 26 7 7 12 12 26 26 7 7 7 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 4 4 35 35 2 2 5 5 36 36 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 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 8 27 28 8 27 28 8 27 28 3 5 3 5 3 5 1 13 35 1 13 35 1 13 35 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 2 14 36 2 14 36 2 14 36 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 15 17 15 17 15 17 16 18 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 -56.6094 -178.2391 66.494 -177.4049 60.9653 -54.3016 62.129 -59.5008 -174.7677 -90.1954 87.741 31.9943 -150.0693 151.831 -30.2326 179.6624 -59.4807 67.4076 59.8012 -179.3419 -52.4536 -60.3089 60.5481 -172.5636 29.4222 -92.7274 152.357 150.0832 27.9336 -86.9819 -89.3748 148.4756 33.5601 82.0659 -95.8626 -41.4662 140.6054 -159.9299 22.1417 52.3639 174.2352 -61.7216 173.1325 -64.9962 59.047 -67.9094 53.962 178.0052 71.1705 -53.0057 -167.7615 -167.5804 68.2434 -46.5124 -51.8901 -176.0664 69.1778 47.5583 -76.6433 169.6155 170.5687 46.3671 -67.3741 -74.8157 160.9827 47.2415 -92.2127 31.8316 146.2655 32.0108 156.055 -89.511 147.0405 -88.9152 25.5188 -119.9825 60.1674 120.3801 -59.47 -5.4019 174.748 -131.6242 50.6497 106.245 -71.4811 -17.058 165.2159 -179.2451 1.0711 0.6074 -179.0764 179.2105 -1.8757 -0.6392 178.2746 -177.4068 1.0517 0.3655 178.824 177.583 -2.924 -0.1226 179.3704 -0.158 -179.9147 179.5278 -0.2289 -0.3346 179.5632 -178.7999 1.0979 0.2215 179.8456 -178.693 0.931 -0.1522 179.8536 -179.6489 0.357 -0.2628 -179.9105 179.4933 -0.1544 0.059 -179.9676 -179.8383 0.1351 0.231 179.8789 -179.3928 0.2552 0.1847 -179.7886 -179.8211 0.2055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17391 NPrTT= 86445 LenC2= 15591 LenP2D= 49047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 8.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00361 0.00409 0.00491 0.00541 0.00690 0.00877 0.00999 0.01561 0.01713 0.01829 0.02014 0.02052 0.02076 0.02078 0.02086 0.02102 0.02103 0.02105 0.02113 0.02114 0.02116 0.02117 0.02120 0.02123 0.02131 0.02151 0.02198 0.03238 0.03505 0.03752 0.03927 0.04132 0.04221 0.04297 0.04640 0.04667 0.04752 0.04970 0.05025 0.05604 0.05662 0.05938 0.06140 0.07091 0.07798 0.08116 0.08583 0.08824 0.08841 0.08884 0.10146 0.11303 0.11467 0.12476 0.12971 0.13394 0.14321 0.14515 0.15970 0.15981 0.15994 0.15997 0.15999 0.15999 0.16000 0.16001 0.16002 0.16011 0.17880 0.18343 0.18718 0.20093 0.20883 0.21952 0.21999 0.22002 0.22004 0.22226 0.23343 0.23483 0.23552 0.24317 0.24979 0.25063 0.26903 0.27505 0.27988 0.28129 0.28594 0.28916 0.28924 0.29928 0.31351 0.31483 0.31558 0.31629 0.31692 0.32040 0.32554 0.32584 0.32622 0.32677 0.32689 0.32810 0.32860 0.32968 0.33573 0.34648 0.34787 0.34818 0.34891 0.34909 0.34910 0.34912 0.34967 0.34975 0.34993 0.36482 0.41521 0.41573 0.41645 0.41688 0.45180 0.45222 0.45447 0.45628 0.45885 0.45951 0.46123 0.48369 0.90437 RFO step: Lambda=-3.92862898D-08. 1 2 3 0.00180871 0.00000171 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.93455 3.95079 2.37892 2.96934 2.91062 2.91557 2.09011 2.95659 2.92051 2.91868 2.08759 2.93070 2.08810 2.09545 2.93410 2.09072 2.08699 2.93520 2.09642 2.09213 2.09454 2.09106 2.84833 2.08282 2.85049 2.08137 2.67989 2.68476 2.67939 2.68355 2.67040 2.07270 2.66850 2.07179 2.66386 2.07191 2.66330 2.07209 2.67043 2.07023 2.67043 2.07005 2.67656 2.07055 2.67521 2.07060 2.07042 2.07062 1.88691 1.92467 1.88882 1.94184 1.89574 1.92453 1.88491 1.98027 1.90060 1.89656 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2.09641 2.09217 2.09453 2.09108 2.84838 2.08284 2.85046 2.08139 2.67987 2.68474 2.67938 2.68356 2.67044 2.07268 2.66851 2.07179 2.66389 2.07190 2.66333 2.07209 2.67041 2.07024 2.67044 2.07005 2.67656 2.07055 2.67521 2.07060 2.07042 2.07062 1.88686 1.92467 1.88876 1.94189 1.89578 1.92455 1.88496 1.98036 1.90057 1.89648 1.89281 1.90683 2.02645 1.87023 1.89117 1.91008 1.89498 1.86448 2.01464 1.89249 1.86980 1.89847 1.91886 1.86374 1.99133 1.92828 1.86270 1.92851 1.89694 1.84912 2.02201 1.91161 1.87412 1.88816 1.90942 1.85124 2.12942 2.11605 2.03237 1.88157 1.88917 1.76854 2.03997 1.90658 1.95660 1.91103 1.88789 1.77709 2.01712 1.91156 1.94346 2.08308 2.12633 2.07376 2.07995 2.12678 2.07639 2.10656 2.08363 2.09299 2.10470 2.08483 2.09349 2.10458 2.08783 2.09042 2.10295 2.09098 2.08876 2.09528 2.09158 2.09631 2.09546 2.09110 2.09662 2.09769 2.09227 2.09320 2.09752 2.09272 2.09294 2.08845 2.09770 2.09701 2.08927 2.09742 2.09649 -0.88691 -3.02715 1.24998 -3.01342 1.12953 -0.87652 1.16335 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-3.13926 0.00555 0.00487 3.13843 -3.12893 0.00463 0.00611 -3.13870 -3.13178 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.009803 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417199e-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 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 10 6 10 11 25 7 10 12 26 8 27 28 9 29 30 9 31 32 33 34 13 35 14 36 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 2.0821 2.0907 1.2589 1.5713 1.5402 1.5429 1.106 1.5646 1.5455 1.5445 1.1047 1.5509 1.105 1.1089 1.5527 1.1064 1.1044 1.5532 1.1094 1.1071 1.1084 1.1065 1.5073 1.1022 1.5084 1.1014 1.4181 1.4207 1.4179 1.4201 1.4131 1.0968 1.4121 1.0963 1.4097 1.0964 1.4094 1.0965 1.4131 1.0955 1.4131 1.0954 1.4164 1.0957 1.4157 1.0957 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 11 7 7 7 10 10 12 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 3 3 4 1 1 1 4 4 13 2 2 2 5 5 14 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 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 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 10 11 25 11 25 25 10 12 26 12 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 4 5 5 4 13 35 13 35 35 5 14 36 14 36 36 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 108.1121 110.2756 108.2214 111.2592 108.6178 110.2675 107.9976 113.4614 108.8963 108.6651 108.4478 109.256 116.1 107.1609 108.3544 109.442 108.5768 106.8265 115.439 108.4202 107.126 108.7743 109.9433 106.7913 114.0871 110.4779 106.7343 110.4925 108.6942 105.9468 115.8505 109.5292 107.3743 108.1826 109.408 106.0678 122.0041 121.2481 116.4432 107.8092 108.2285 101.3177 116.8922 109.246 112.1054 109.4941 108.1623 101.8106 115.5792 109.5281 111.3542 119.3512 121.8338 118.8145 119.1662 121.8625 118.9679 120.6995 119.3804 119.9196 120.5912 119.4527 119.9466 120.5852 119.6253 119.7693 120.4898 119.8039 119.6777 120.0506 119.8378 120.1111 120.0608 119.8098 120.129 120.1892 119.8783 119.931 120.1804 119.9027 119.9166 119.6586 120.1903 120.1495 119.705 120.1746 120.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 25 25 25 6 6 11 11 25 25 6 6 6 10 10 10 25 25 25 10 10 10 12 12 12 26 26 26 7 7 12 12 26 26 7 7 7 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 4 4 35 35 2 2 5 5 36 36 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 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 8 27 28 8 27 28 8 27 28 3 5 3 5 3 5 1 13 35 1 13 35 1 13 35 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 2 14 36 2 14 36 2 14 36 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 15 17 15 17 15 17 16 18 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 -50.8369 -173.4661 71.595 -172.6753 64.6956 -50.2434 66.6345 -55.9946 -170.9336 -92.3496 81.3832 28.8809 -157.3863 150.4343 -35.8329 -171.9794 -49.8854 78.7224 68.064 -169.842 -41.2342 -52.5228 69.5711 -161.8211 36.8842 -85.3961 159.6911 157.4033 35.123 -79.7898 -80.6889 157.0307 42.1179 75.3109 -98.4728 -48.1657 138.0506 -166.8276 19.3887 51.2493 173.6642 -59.6012 171.3904 -66.1947 60.54 -70.4579 51.957 178.6916 69.175 -56.0152 -170.757 -169.4021 65.4076 -49.3342 -53.1397 -178.33 66.9282 39.8592 -82.8081 162.4402 161.9502 39.2829 -75.4688 -81.4389 155.8938 41.1421 -88.095 35.28 150.4046 37.0876 160.4625 -84.4129 152.943 -83.6821 31.4425 -107.5621 72.723 130.5623 -49.1526 3.3402 -176.3747 -110.9269 69.7448 125.9526 -53.3757 0.1455 -179.1828 -179.1466 1.0947 0.577 -179.1818 179.2678 -2.3731 -0.4486 177.9105 -178.5123 0.3647 0.8356 179.7126 178.7645 -3.1872 -0.5651 177.4833 -0.2809 -180.0012 179.4765 -0.2438 -0.5194 179.2692 -179.3909 0.3978 0.0245 179.5815 -178.3322 1.2248 -0.0212 179.7681 -178.072 1.7172 -0.1517 -179.6926 179.5678 0.0269 -0.0776 -179.8861 -179.8656 0.3258 0.279 179.8201 -179.2777 0.2634 0.3463 -179.8451 -179.4429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 428.03209999999973 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257726 0.000000 3.299326 4.740311 0.000000 2.852979 5.422603 2.409579 0.000000 4.154176 2.903219 2.413732 2.575570 0.000000 4.290183 6.155995 3.205190 1.540286 3.302845 0.000000 5.522559 3.203588 3.155944 3.400748 1.541534 3.444946 0.000000 5.398855 5.551061 3.796309 2.558143 3.043802 1.535303 2.589822 0.000000 5.787255 4.739395 3.353884 3.191950 2.591013 2.564920 1.535951 1.535331 0.000000 3.146445 4.283191 1.207386 1.532950 1.533269 2.486976 2.498535 2.939611 2.771195 0.000000 1.997424 6.551234 2.814809 1.534391 3.836735 2.547464 4.803262 3.920235 4.551684 2.507144 0.000000 4.424063 1.993267 2.848031 3.774482 1.535720 4.732782 2.569483 4.563110 3.889790 2.490840 4.713826 0.000000 2.863610 7.789905 4.283214 2.542712 5.058536 3.051896 5.929580 4.492925 5.479506 3.869708 1.497536 6.055343 0.000000 3.649698 2.870383 3.316799 3.978953 2.513076 5.275265 3.894928 5.426141 5.071117 2.997080 4.552420 1.502727 5.816729 0.000000 3.928811 8.978257 5.039310 3.617023 6.166433 3.708968 6.869709 5.210799 6.187311 4.848797 2.503560 7.188547 1.403596 7.033869 0.000000 3.270976 4.026066 3.272176 4.383927 3.472601 5.767885 4.832348 6.203971 5.832683 3.398419 4.519321 2.501116 5.832429 1.403791 6.917639 0.000000 3.323347 7.981983 5.212063 3.131368 5.433952 3.684970 6.373881 4.881503 6.049319 4.550828 2.527702 6.436723 1.404424 6.060999 2.427019 6.256915 0.000000 3.968133 3.249177 4.441342 4.430144 3.200720 5.753756 4.582520 5.851347 5.758878 3.847812 5.018292 2.537611 6.038091 1.403517 7.370961 2.426685 5.954419 0.000000 5.046428 10.162816 6.411260 4.787606 7.361733 4.725109 8.027531 6.129427 7.271476 6.133672 3.791243 8.439702 2.426842 8.236684 1.397931 8.165553 2.797640 8.428489 0.000000 3.237544 5.141492 4.364927 5.127693 4.651436 6.620562 6.101143 7.221707 7.042642 4.454794 4.949697 3.791593 6.060589 2.427658 7.139837 1.398185 6.339958 2.798717 8.281611 0.000000 4.590895 9.295097 6.545958 4.431491 6.759978 4.704808 7.606945 5.851224 7.153064 5.899906 3.805811 7.809320 2.426260 7.423877 2.797587 7.613961 1.396155 7.224438 2.420629 7.603450 0.000000 3.942351 4.556959 5.296741 5.169574 4.452412 6.610572 5.905210 6.923366 6.982214 4.806565 5.411204 3.813777 6.262251 2.425315 7.582815 2.796478 6.046808 1.396630 8.544724 2.420511 7.219057 0.000000 5.321872 10.306424 7.060907 5.120276 7.619697 5.150003 8.354503 6.412266 7.702238 6.579896 4.301329 8.713388 2.803972 8.408921 2.423586 8.472681 2.423523 8.367925 1.397771 8.488858 1.399380 8.389251 0.000000 3.593256 5.360597 5.267075 5.483371 5.053836 7.005322 6.558397 7.543722 7.549563 5.063731 5.379910 4.305682 6.272718 2.803955 7.471025 2.423152 6.238715 2.424443 8.471763 1.397752 7.409730 1.399308 8.448497 0.000000 2.991997 5.239045 3.254987 1.120107 2.639626 2.172046 3.603897 2.810294 3.631335 2.181252 2.176701 3.815074 2.805997 3.844031 4.082720 4.478412 2.857258 3.935066 5.063357 5.093704 4.140300 4.627171 5.088855 5.161970 0.000000 4.168701 3.127326 3.274701 2.601772 1.119853 3.379237 2.170099 3.065706 3.076193 2.179309 3.921746 2.171244 4.916064 2.706325 6.147858 3.857333 4.999093 2.867336 7.214999 4.820575 6.266094 4.074237 7.267720 4.911515 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29.7996 51.6042 -23.4269 1.0074 7.3767 -8293.9035 -3670.9241 -1055.3565 250.7084 -368.1133 486.1626 14.6921 -278.6869 14.1461 -2105.1187 -1460.9666 -802.4831 46.9949 -122.9979 123.6375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.03209999999973 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720381 0.000000 3.568131 4.852657 0.000000 2.946254 5.554783 2.451994 0.000000 4.463910 2.985212 2.447798 2.623129 0.000000 4.394267 6.220572 3.281551 1.571308 3.302678 0.000000 5.810985 3.257554 3.122972 3.477167 1.564558 3.467457 0.000000 5.591933 5.593343 3.866265 2.649213 3.056059 1.550858 2.631804 0.000000 6.054947 4.800345 3.418148 3.294062 2.635440 2.604602 1.552660 1.553240 0.000000 3.370656 4.384544 1.258870 1.540231 1.545470 2.519143 2.516053 2.995605 2.858032 0.000000 2.082076 6.757976 2.859071 1.542853 3.927835 2.555312 4.859581 3.975780 4.608189 2.544794 0.000000 4.752799 2.090669 2.906863 3.804449 1.544497 4.751339 2.599508 4.591805 3.967801 2.510335 4.812920 0.000000 2.927498 8.075114 4.306971 2.599225 5.201061 3.015687 6.012198 4.532811 5.499311 3.925778 1.507272 6.214128 0.000000 4.091761 2.934659 3.496278 4.086600 2.583130 5.369324 3.967047 5.511718 5.199870 3.102410 4.788325 1.508415 6.140666 0.000000 3.880392 9.224534 5.010859 3.747637 6.306627 3.860349 6.963216 5.392988 6.273311 4.909323 2.525556 7.305647 1.418136 7.299628 0.000000 4.102065 3.919791 3.781151 4.843727 3.703302 6.230482 5.016778 6.578796 6.187544 3.815700 5.170496 2.523943 6.558034 1.417872 7.570689 0.000000 3.522207 8.391458 5.301074 3.147494 5.635201 3.458071 6.485892 4.773982 5.997178 4.638380 2.559157 6.706016 1.420713 6.530200 2.443700 7.114163 0.000000 4.141983 3.494058 4.450874 4.269886 3.153685 5.567661 4.594996 5.710269 5.726455 3.742098 4.998520 2.559967 6.135104 1.420071 7.429077 2.444852 6.215837 0.000000 5.030599 10.474911 6.398484 4.933519 7.542854 4.840549 8.147539 6.297216 7.340027 6.216835 3.831435 8.609298 2.460531 8.572320 1.413113 8.882650 2.824512 8.572625 0.000000 4.154767 5.065675 4.872855 5.617132 4.885994 7.118909 6.303399 7.621788 7.413177 4.866538 5.692103 3.828827 6.929275 2.458106 7.935060 1.412110 7.374444 2.824461 9.165578 0.000000 4.754949 9.745495 6.625276 4.491090 6.987689 4.524207 7.740923 5.774175 7.103684 6.001840 3.850021 8.102808 2.458373 7.922896 2.821644 8.492409 1.409656 7.540620 2.446198 8.679905 0.000000 4.198588 4.738714 5.409836 5.132149 4.482065 6.547816 5.971055 6.885840 7.031845 4.809447 5.539545 3.849740 6.534219 2.456386 7.804169 2.822006 6.515855 1.409355 8.869816 2.446160 7.755168 0.000000 5.397301 10.711961 7.098605 5.238375 7.840886 5.122717 8.494438 6.466375 7.711822 6.682890 4.351747 8.962896 2.844776 8.848917 2.448222 9.294465 2.449747 8.625218 1.413130 9.501630 1.416375 8.852380 0.000000 4.203065 5.408231 5.591220 5.746089 5.205512 7.262473 6.710165 7.759289 7.784004 5.291556 5.864629 4.349527 6.918987 2.841566 8.048190 2.447482 7.093281 2.448760 9.159887 1.413133 8.328118 1.415662 9.288473 0.000000 3.011826 5.391518 3.277347 1.106039 2.706677 2.186137 3.750086 2.939369 3.774836 2.164110 2.187685 3.825410 2.951319 3.887577 4.292988 4.815037 3.010485 3.705746 5.327454 5.452167 4.356320 4.504070 5.356642 5.319766 0.000000 4.491210 3.223439 3.308396 2.633391 1.104704 3.307465 2.188082 2.997750 3.047691 2.165493 4.034910 2.175137 5.119412 2.782804 6.363632 4.090189 5.270596 2.814539 7.489551 5.076161 6.582290 4.116253 7.586942 5.090008 2.271101 0.000000 4.635610 7.081906 4.256504 2.171306 4.210256 1.104977 4.446130 2.183330 3.537884 3.460482 2.795997 5.653401 2.682543 6.113436 3.511134 6.990113 2.775115 6.104844 4.229996 7.742146 3.640461 6.954952 4.286521 7.728470 2.451449 3.994584 0.000000 4.696887 6.764158 3.176185 2.189958 3.855239 1.108867 3.836554 2.174960 2.787289 2.834515 2.698459 5.205007 3.137303 5.904798 3.597970 6.596690 3.916927 6.305474 4.625037 7.530334 4.876076 7.278028 5.180145 7.840462 3.087291 4.121829 1.777619 0.000000 6.256325 3.200608 3.133578 4.187258 2.183069 4.247698 1.106361 3.538749 2.177271 2.955446 5.400334 2.659420 6.658478 4.145008 7.498384 4.976614 7.293557 5.042921 8.749294 6.351877 8.571887 6.401668 9.232488 6.964780 4.607482 3.062026 5.298570 4.387507 0.000000 6.563457 2.923562 4.163190 4.240233 2.164519 4.170110 1.104387 3.064966 2.190933 3.433387 5.712146 2.977344 6.787455 4.299543 7.821020 5.490580 7.081819 4.724072 8.942188 6.738991 8.300684 6.127576 9.158911 7.012028 4.273417 2.370915 5.019111 4.688144 1.774728 0.000000 5.681853 5.234994 4.373097 2.889633 2.967083 2.199929 2.751879 1.109375 2.202215 3.287625 4.337689 4.461337 4.867550 5.267290 5.916400 6.479328 4.833501 5.226559 6.766293 7.451642 5.840753 6.391573 6.735706 7.416684 2.750129 2.530455 2.566249 3.102095 3.818567 2.845982 0.000000 6.478352 6.542488 4.804037 3.553412 4.141262 2.149323 3.513514 1.107106 2.177283 4.040398 4.704580 5.666083 4.995132 6.617086 5.678313 7.680756 5.155724 6.782438 6.400875 8.719815 5.941295 7.939810 6.520819 8.838101 3.848627 4.056497 2.403346 2.509317 4.334105 3.822291 1.769542 0.000000 5.937046 5.361275 2.986988 3.347104 3.074591 2.662807 2.188572 2.171519 1.108383 2.822706 4.383544 4.265603 5.308220 5.471903 5.879544 6.250486 6.042886 6.178191 6.998736 7.487184 7.135058 7.426497 7.562739 8.009682 4.102888 3.719016 3.671799 2.399432 2.385273 3.072170 3.079595 2.654413 0.000000 7.156710 5.197213 4.446064 4.358901 3.533448 3.490816 2.158997 2.186145 1.106541 3.948344 5.671199 4.750998 6.468358 6.075870 7.180408 7.101495 6.898774 6.583643 8.165594 8.366366 7.917712 7.929991 8.501968 8.734246 4.768963 3.868900 4.285985 3.610955 2.582871 2.376628 2.700158 2.345342 1.769705 0.000000 2.539793 6.955434 2.449755 2.171693 4.173763 2.942997 4.951632 4.315518 4.657522 2.640281 1.102179 4.942574 2.176462 5.047579 2.626777 5.233047 3.477959 5.531095 4.037713 5.845727 4.634012 6.117063 4.861000 6.261791 3.074371 4.547675 3.388758 2.676355 5.287717 5.929011 4.883500 5.007534 4.181084 5.705470 0.000000 5.069620 2.554726 2.647015 4.231864 2.176202 5.107007 2.838790 5.004701 4.128992 2.742505 5.072888 1.101413 6.545978 2.167569 7.484643 2.609121 7.234046 3.471588 8.846620 4.019523 8.632085 4.623767 9.358735 4.845508 4.503725 3.084556 6.103088 5.338964 2.473651 3.406345 5.090566 6.036081 4.177287 4.877476 4.959353 0.000000 4.047158 9.250685 4.702937 3.997460 6.370273 4.133206 6.956830 5.638893 6.277710 4.876887 2.718814 7.273659 2.177237 7.340051 1.096825 7.471205 3.437597 7.669133 2.178551 7.898517 3.918436 8.090003 3.441336 8.198614 4.746277 6.612147 4.038951 3.617232 7.340088 7.907439 6.301825 5.953244 5.708530 7.185082 2.352075 7.289755 0.000000 4.553853 4.115187 3.566927 5.154178 3.937801 6.438250 5.036144 6.774865 6.179932 3.933630 5.422329 2.716377 6.878033 2.177390 7.750879 1.096347 7.612945 3.438256 9.117118 2.177543 8.996029 3.918323 9.676510 3.440383 5.342282 4.573247 7.296941 6.636315 4.769023 5.617184 6.830528 7.850689 6.086999 7.059631 5.261849 2.331915 7.498929 0.000000 3.407286 7.721279 5.245178 2.948028 5.141790 3.460206 6.096107 4.559320 5.795537 4.389406 2.777467 6.168817 2.181865 5.914555 3.438255 6.624406 1.096407 5.421244 3.920618 6.859451 2.173477 5.709367 3.441353 6.435726 2.435360 4.606317 2.863898 4.180568 6.976884 6.568349 4.380564 5.058384 6.020289 6.695186 3.846380 6.831831 4.344600 7.243093 0.000000 4.656928 3.345469 4.775921 4.200058 2.992102 5.290973 4.278806 5.223826 5.358164 3.840939 5.172563 2.781622 6.192327 2.183299 7.549707 3.440100 6.103101 1.096503 8.620461 3.920551 7.381818 2.172298 8.551179 3.439787 3.473373 2.323366 5.757485 6.153343 4.903360 4.209402 4.570503 6.242234 5.982738 6.124555 5.820029 3.846989 7.890629 4.346447 5.214071 0.000000 5.878661 11.367547 7.083237 5.849385 8.420946 5.672427 8.949374 7.106353 8.069394 7.039803 4.701349 9.469644 3.449887 9.470221 2.176592 9.700205 3.920017 9.552759 1.095521 9.985425 3.441007 9.846749 2.179544 10.057363 6.336906 8.446970 5.113885 5.294278 9.480289 9.788235 7.667211 7.132349 7.622533 8.853283 4.711294 9.620797 2.505268 9.853699 5.016071 9.641024 0.000000 4.642845 5.929983 5.431889 6.399756 5.790621 7.907936 7.155397 8.497282 8.232770 5.628543 6.285472 4.698289 7.500816 3.447618 8.377729 2.175310 8.045001 3.919871 9.606522 1.095425 9.313048 3.440797 10.032446 2.179660 6.338782 6.078931 8.541420 8.215187 7.097445 7.656818 8.408898 9.586518 8.198306 9.195450 6.307354 4.691555 8.244415 2.503968 7.625519 5.015966 10.352397 0.000000 5.457012 10.153902 7.448433 5.181438 7.526308 5.192520 8.288303 6.272771 7.689726 6.704206 4.731040 8.643101 3.449059 8.408554 3.917293 9.060609 2.174057 7.858117 3.439414 9.183782 1.095689 8.003648 2.180669 8.679100 4.845820 6.980406 4.236395 5.685129 9.192879 8.731827 6.173846 6.392261 7.849124 8.449324 5.605048 9.272156 5.014058 9.656871 2.499943 7.601037 4.347445 9.865910 0.000000 4.722143 5.427898 6.277900 5.639598 5.183505 6.986055 6.635095 7.304580 7.622414 5.548711 6.049051 4.731694 6.853222 3.447599 8.167740 3.917697 6.609199 2.174070 9.111480 3.439215 7.739765 1.095716 8.926547 2.179895 4.848029 4.618545 7.249143 7.810661 7.181239 6.686273 6.688815 8.304040 8.107369 8.487285 6.759234 5.596883 8.579069 5.014025 5.708766 2.498665 10.125264 4.346980 7.840104 0.000000 6.430780 11.753501 8.183911 6.303010 8.891667 6.097211 9.505555 7.371523 8.664135 7.761965 5.447349 10.035849 3.940394 9.911949 3.442058 10.363332 3.442289 9.636075 2.180477 10.528790 2.182962 9.818220 1.095622 10.264400 6.380196 8.599819 5.196907 6.140929 10.262844 10.138152 7.618990 7.323078 8.527018 9.399562 5.935116 10.446797 4.347475 10.760365 4.345372 9.530145 2.513688 11.047109 2.513366 9.827287 0.000000 4.724144 6.444212 6.550330 6.603309 6.267378 8.139697 7.786358 8.717877 8.822056 6.276001 6.565506 5.445195 7.488306 3.937286 8.572165 3.441206 7.586314 3.441271 9.601675 2.180395 8.727482 2.182088 9.675626 1.095723 6.138308 6.100551 8.522557 8.719030 8.056016 8.081382 8.355477 9.779443 9.035896 9.786176 6.985519 5.919234 8.754577 4.346434 6.941420 4.343474 10.480434 2.513738 9.021031 2.511995 10.600097 0.000000 0.2658591 0.1068685 0.0845970 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= 281 281 282 282 282 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17391 NPrTT= 86445 LenC2= 15388 LenP2D= 48184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 9.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 280 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -913.796633080291 -913.883345738864 -0.086712658574 -914.126559186738 -0.243213447874 -914.121868633181 0.004690553557 -914.188779406105 -0.066910772924 -914.190104969373 -0.001325563268 -914.190245340332 -0.000140370959 -914.190303272182 -0.000057931851 -914.190305466024 -0.000002193842 -914.190305752790 -0.000000286766 -914.190305769073 -0.000000016283 -914.190305772887 -0.000000003814 -914.190305773157 -0.000000000270 -914.190305773178 -0.000000000021 -914.190305773 14 8.926577132357e+02 -6.058189910515e+03 2.279171210884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289631. IVT= 267462 IEndB= 267462 NGot= 939524096 MDV= 97054274 LenX= 97054274 LenY= 96972037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.50065566e+00 5.85970830e-01 -5.85604303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 8 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 -0.003039563 -0.016918763 0.000565529 -0.015402923 0.009774828 -0.009264424 -0.014605460 -0.006759834 0.073487797 0.000871812 -0.007878857 -0.003054430 -0.003723430 0.000001405 -0.010131457 0.012818496 0.002118165 -0.003052044 -0.007765568 0.013250496 0.000290714 0.008320980 0.008162498 -0.002269106 -0.002417991 0.012071257 0.004374850 0.012813429 0.004910666 -0.073189899 0.005693480 0.010382825 0.010426167 0.003975463 -0.002017605 0.014899057 -0.005657592 0.001414098 0.006853912 -0.005365620 0.004809345 0.005411389 -0.000143582 0.001007562 0.004622075 -0.005708701 0.002265633 0.006377580 -0.003298200 0.001117831 -0.005772636 0.002875771 0.001486814 -0.006367757 0.008966707 0.001022901 0.006633449 -0.003039653 -0.006706394 0.007722599 -0.000399685 -0.002275839 -0.010036380 0.000884647 -0.001795780 -0.009625021 0.010382246 -0.001862104 -0.002917391 0.000199306 -0.010724276 -0.000632083 -0.000135570 0.002231859 0.008694476 -0.001786291 -0.000242283 0.009612199 -0.002341871 -0.001460978 -0.000212061 -0.002032900 0.000501261 0.000415577 0.001350187 -0.002365638 -0.000730303 0.000948685 -0.001642460 0.001723731 -0.000159265 -0.000898665 -0.001551838 -0.000019258 -0.001582417 0.001049355 0.001310618 -0.000994853 -0.001012244 -0.001447279 -0.001313145 -0.000338684 0.000009816 -0.001108139 -0.010280513 0.004398435 -0.001656866 -0.009593734 -0.001920196 0.001330405 0.004512449 -0.000252781 0.001836029 0.002008143 -0.003310329 -0.000871329 -0.002037923 -0.001270880 0.003117809 -0.002605778 0.003639098 0.000250881 0.002684788 0.000209221 -0.002689568 0.003295833 0.000736435 -0.001345377 -0.004276073 0.000181601 -0.001840160 -0.004571647 0.004513403 -0.001109568 -0.001461275 0.000144752 -0.005003671 -0.000676967 0.073487797 0.010425583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.210085533052 -914.210115378911 -0.000029845859 -914.210115347044 0.000000031866 -914.210115483177 -0.000000136133 -914.210115520803 -0.000000037626 -914.210115524474 -0.000000003671 -914.210115524774 -0.000000000301 -914.210115524851 -0.000000000077 -914.210115524814 0.000000000037 -914.210115525 9 8.916281403231e+02 -5.964750107210e+03 2.232985392174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289631. IVT= 267462 IEndB= 267462 NGot= 939524096 MDV= 97054274 LenX= 97054274 LenY= 96972037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770816 -10.002755 -9.966361 -9.964782 -9.934478 -9.931151 -9.931100 -9.923621 -9.918913 -9.918570 -9.918444 -9.918045 -9.917981 -9.916880 -9.911167 -9.910793 -9.910235 -9.909938 -9.909323 -9.909126 -9.907913 -9.903621 -0.968397 -0.798687 -0.792212 -0.770988 -0.757845 -0.735780 -0.705213 -0.694682 -0.690657 -0.686639 -0.683607 -0.678477 -0.635959 -0.607138 -0.583629 -0.575259 -0.558981 -0.550957 -0.535322 -0.524704 -0.510224 -0.480487 -0.473975 -0.468580 -0.450257 -0.435244 -0.425426 -0.421110 -0.413764 -0.412417 -0.406334 -0.398884 -0.386913 -0.383357 -0.379233 -0.378638 -0.376049 -0.373753 -0.372135 -0.353986 -0.344344 -0.336834 -0.330183 -0.326933 -0.321815 -0.317232 -0.314976 -0.311765 -0.307494 -0.301863 -0.299376 -0.295985 -0.288757 -0.285802 -0.243120 -0.241360 -0.239174 -0.237828 -0.232651 -0.227641 -0.221545 -0.219452 -0.212837 -0.088429 -0.080040 -0.070031 -0.049590 -0.040270 -0.024163 -0.020046 0.028873 0.043663 0.046751 0.053202 0.055737 0.063000 0.076025 0.083961 0.087348 0.089223 0.095082 0.104431 0.106027 0.107788 0.111631 0.119909 0.123614 0.125021 0.128889 0.129969 0.131288 0.138056 0.142743 0.144956 0.152483 0.153211 0.160186 0.164820 0.166192 0.172066 0.174719 0.177087 0.185081 0.190084 0.197878 0.202486 0.211415 0.212721 0.223906 0.228202 0.230499 0.236829 0.242759 0.248994 0.258211 0.270603 0.272955 0.275998 0.277880 0.283922 0.288956 0.291909 0.298503 0.300740 0.306696 0.314940 0.318793 0.327735 0.335019 0.337228 0.342539 0.348490 0.349124 0.355256 0.358884 0.362942 0.370339 0.370769 0.375492 0.377805 0.381373 0.383533 0.386294 0.387313 0.396855 0.398528 0.402115 0.409356 0.415114 0.417400 0.420886 0.426527 0.430488 0.431501 0.443686 0.446462 0.450326 0.455875 0.457939 0.468952 0.473423 0.480242 0.486855 0.489186 0.499045 0.502241 0.508136 0.518981 0.522324 0.528182 0.550869 0.555131 0.563421 0.569083 0.591986 0.593115 0.604399 0.609077 0.611969 0.619702 0.622281 0.637857 0.639751 0.652721 0.658827 0.662575 0.672797 0.682040 0.709927 0.713904 0.744452 0.762705 0.782765 0.804975 0.836231 0.851522 0.863829 0.880890 0.896230 0.904786 0.911612 0.915910 0.922455 0.928415 0.950107 0.956302 0.960791 0.985876 1.015731 1.019900 1.034031 1.041055 1.043723 1.057086 1.072567 1.085601 1.099069 1.112697 1.123920 1.136372 1.143901 1.156913 1.163176 1.176961 1.187826 1.204721 1.210489 1.239771 1.253048 1.293774 1.312984 1.327181 1.348146 1.354270 1.404852 1.481872 1.486185 1.508426 1.536723 1.779602 6.957845 7.318399 22.313212 22.341668 22.442491 22.519949 22.529347 22.544378 22.553322 22.571281 22.579644 22.609807 22.619651 22.636772 22.654269 22.666965 22.677204 22.678608 22.687598 22.696029 22.707962 22.766761 22.775207 41.570291 29.116190 15.954902 15.958362 15.958204 15.956003 15.954715 15.955876 15.954673 15.955886 15.954838 15.955287 15.955965 15.954655 15.957379 15.954398 15.955837 15.955846 15.954675 15.958102 15.955835 15.957439 15.957920 2.621699 1.410297 1.392379 1.415974 1.255497 1.119313 1.039806 1.078010 1.403706 1.589226 1.525132 1.605578 1.424563 1.461652 1.438305 1.452883 1.429340 1.438254 1.438218 1.390459 1.287126 1.276713 1.144832 0.996223 1.173842 1.179618 1.245009 1.316793 1.314224 1.188777 1.253745 1.262818 1.265874 1.240291 1.232711 1.212950 1.151996 1.563722 1.216814 1.245837 1.192331 1.166648 1.308009 1.288523 1.210462 1.195151 1.441937 1.272178 1.393280 1.330319 1.342866 1.316246 1.272176 1.292354 0.938849 0.884964 1.063698 0.870527 0.878790 1.039381 1.010988 1.107873 2.103326 1.800139 1.345124 1.603324 1.378766 1.391087 1.449644 1.468929 0.500837 0.433805 0.422062 0.445188 0.556335 0.579114 1.116132 1.119511 1.282937 1.276711 1.105554 1.016654 1.257084 1.152277 1.216036 1.127572 1.176466 1.183961 1.241165 1.190588 1.187679 1.234563 1.360060 1.188715 1.461931 1.170616 1.430122 1.418647 1.250122 1.308885 1.428151 1.420981 1.500568 1.566940 1.344655 1.328869 1.406370 1.143699 1.270171 1.155567 1.198202 1.112189 1.239948 1.337113 1.357770 1.537498 1.330619 1.355719 1.463447 1.411761 1.580012 1.348940 1.301331 1.438597 1.463951 1.415383 1.652273 1.477518 1.574963 1.495789 1.708443 1.715407 1.804888 1.825643 1.786242 1.706828 1.498966 1.629881 1.874288 1.638032 1.804566 1.570065 1.754683 1.698918 1.950755 1.978190 1.871420 1.786431 1.887116 1.835860 1.959839 2.041515 1.886100 1.815267 1.802294 1.796089 1.810627 2.051723 1.666301 2.123879 1.884458 1.799516 1.868620 1.842622 1.699792 1.692401 2.113851 1.977736 1.988768 2.045564 1.942064 2.075660 2.099867 2.038923 2.010671 2.080845 2.161926 2.306765 2.224458 2.777381 2.557071 2.232195 2.009172 1.752294 2.036662 1.864369 1.913090 1.970308 2.674785 2.668907 2.315289 2.317059 2.490036 2.313974 2.447522 2.529264 2.659492 2.795284 2.810213 2.867081 2.920254 2.924711 2.930636 2.965130 2.752806 2.966740 2.765102 2.942880 2.954149 3.041112 3.002906 3.084197 3.016264 3.043839 2.882637 2.782456 2.800642 2.798178 2.835381 2.774809 2.750467 2.809105 2.622644 2.718603 2.624803 2.760171 2.725778 2.816387 2.781386 2.796227 2.741692 2.732133 2.772295 2.807090 2.988643 2.992582 2.913287 2.965276 2.995790 5.243245 3.285533 3.382585 57.405243 57.405550 57.418106 57.412712 57.408899 57.406229 57.406150 57.415640 57.410250 57.395834 57.402408 57.386593 57.391145 57.382129 57.390815 57.396169 57.393162 57.387408 57.379824 57.380762 57.381283 105.839798 8.916281403231D+02 PT8011.800S Mon Mar 5 21:22:08 2018 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 Br Br O 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 0.038189 0.004331 -0.145325 -0.089713 -0.085160 -0.467917 -0.464883 -0.402729 -0.415258 0.131675 -0.854842 -0.867083 0.620884 0.607300 -0.455513 -0.420375 -0.354324 -0.368539 -0.229496 -0.230887 -0.246879 -0.233982 -0.244501 -0.236818 0.269964 0.269214 0.249560 0.221587 0.244961 0.242939 0.199811 0.212180 0.215306 0.214350 0.332741 0.334236 0.242006 0.259163 0.251382 0.252009 0.232430 0.240813 0.231930 0.228137 0.234874 0.232251 0.00000 -9.93115 -9.93110 -9.92362 -9.91891 -9.91857 -9.91844 -9.91804 -9.91798 -9.91688 -9.91117 -9.91079 -9.91023 -9.90994 -9.90932 -9.90913 -9.90791 -9.90362 -0.96840 -0.79869 -0.79221 -0.77099 -0.75785 -0.73578 -0.70521 -0.69468 -0.69066 -0.68664 -0.68361 -0.67848 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21535 0.76635 1.25941 1.03431 1.35096 0.46078 0.28608 0.54913 0.02709 0.03064 0.04300 1.21470 0.76594 1.11128 1.27400 1.26113 0.35843 0.48273 0.48369 0.02965 0.03191 0.03600 1.13253 0.85911 0.97668 0.86720 1.29917 1.00222 1.06714 0.42646 0.35724 0.19926 1.17433 0.81393 0.72559 0.59799 0.86066 0.85863 0.90855 0.05080 0.00743 0.13725 1.17432 0.81393 0.72496 0.59593 0.84601 0.87487 0.90967 -0.03278 0.05556 0.15142 1.17432 0.81412 0.72395 0.65753 0.88405 0.83948 0.92330 0.17301 0.05435 0.20098 1.17431 0.81415 0.72444 0.64800 0.88745 0.82576 0.93737 0.12986 0.08161 0.21883 1.17430 0.81421 0.72206 0.64328 0.88690 0.87877 0.88864 0.11385 0.12859 0.15278 1.17429 0.81421 0.72118 0.64948 0.85135 0.90573 0.89958 0.07235 0.16104 0.16441 1.17472 0.81358 0.79319 0.41756 0.89763 0.66819 0.85500 0.06599 0.13386 -0.00049 1.17452 0.81386 0.71677 0.89687 0.84782 0.72514 0.96075 0.13824 0.16831 0.32824 1.17455 0.81382 0.71945 0.90260 0.76412 0.85639 0.90327 0.14554 0.14636 0.35288 1.17438 0.81393 0.75499 0.38107 0.88838 0.78316 0.91762 -0.20487 0.19021 -0.29791 1.17438 0.81393 0.75534 0.37388 0.79287 0.88253 0.91588 0.16259 -0.20515 -0.26965 1.17440 0.81402 0.75404 0.56304 0.91685 0.75845 0.93272 0.07146 0.24490 0.19819 1.17441 0.81402 0.75533 0.56272 0.76091 0.92006 0.92552 0.22628 0.07963 0.18598 1.17438 0.81400 0.75224 0.54786 0.93160 0.76186 0.92008 0.09545 0.22695 0.12721 1.17438 0.81400 0.75259 0.54881 0.76682 0.92847 0.91671 0.23537 0.08410 0.13687 1.17442 0.81413 0.75548 0.52579 0.92555 0.75462 0.92412 0.07725 0.23671 0.03559 1.17441 0.81413 0.75620 0.52262 0.76298 0.92294 0.91877 0.23388 0.04687 0.06075 1.17441 0.81412 0.75494 0.53245 0.91326 0.75556 0.93629 -0.02194 0.24206 0.13769 1.17441 0.81413 0.75549 0.52889 0.76352 0.91503 0.92707 0.22896 -0.01218 0.12818 1.17443 0.81415 0.75634 0.53953 0.93632 0.75237 0.91022 0.12792 0.23869 -0.01207 1.17443 0.81415 0.75684 0.53860 0.75726 0.93852 0.90253 0.22425 0.13594 -0.00824 0.51344 0.21963 0.51725 0.22819 0.51334 0.23655 0.51144 0.26908 0.51279 0.25046 0.51286 0.24135 0.51319 0.28787 0.51391 0.27566 0.51322 0.27316 0.51458 0.27603 0.50774 0.15618 0.51111 0.16278 0.51519 0.24796 0.51490 0.25026 0.51600 0.24275 0.51623 0.24908 0.51558 0.25348 0.51551 0.25562 0.51574 0.25472 0.51595 0.25879 0.51541 0.25230 0.51554 0.25398 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 Br Br O 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 -0.023110 -0.049461 -0.186996 -0.135152 -0.113885 -0.445097 -0.441784 -0.403377 -0.413627 0.180770 -0.770523 -0.778988 0.599019 0.603404 -0.428070 -0.404852 -0.351616 -0.358116 -0.223654 -0.213559 -0.238840 -0.223497 -0.237895 -0.234291 0.266927 0.254552 0.250110 0.219478 0.236744 0.245799 0.198940 0.210435 0.213620 0.209394 0.336087 0.326113 0.236853 0.234839 0.241240 0.234683 0.230944 0.228872 0.229540 0.225259 0.232291 0.230479 0.00000 1.62882654e+00 5.03026095e-01 -7.44090447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1401 1.2786 -1.8913 4.7278 -162.5555 -156.2431 -155.2461 10.1432 -3.3099 1.9288 -4.5406 1.7718 2.7688 10.1432 -3.3099 1.9288 311.4195 -18.3835 -6.5309 4.8036 -56.7024 34.9723 52.7936 -21.9248 -4.3870 6.2073 -9249.9582 -3690.8453 -1011.7715 243.9755 -347.0892 468.2906 45.4943 -223.3591 43.0389 -2267.3441 -1597.9393 -809.5072 15.9985 -95.2060 101.6123 0 -914.2101155 5.116E-9 1.377E-5 -3.3758425,1.3172777,2.0585649,7.5412041,-2.4608023,1.434041 C01 [X(C21H22Br2O1)] 1.6288265 0.5030261 -0.7440904 @ -0.000000115 0.000028111 -0.000010171 0.000017233 -0.000000226 0.000001312 -0.000006497 0.000015055 -0.000018852 -0.000027158 0.000008172 0.000004048 0.000016404 0.000036819 0.000027599 -0.000012162 0.000013195 0.000005734 -0.000005161 -0.000031987 0.000001154 -0.000022343 -0.000023458 0.000019657 0.000006724 -0.000016049 -0.000010637 0.000018867 -0.000035317 0.000000472 0.000037222 -0.000069020 0.000005244 -0.000000445 -0.000018385 -0.000032420 0.000002126 0.000005751 0.000008563 -0.000046398 0.000023016 0.000035137 -0.000022562 0.000012646 0.000010903 0.000015699 -0.000007668 -0.000008959 -0.000010572 -0.000010533 -0.000007740 0.000006379 0.000013973 -0.000005665 0.000011631 -0.000008889 -0.000012060 -0.000000171 0.000002081 0.000001644 0.000002612 -0.000000632 -0.000004663 0.000004214 -0.000003134 -0.000010018 -0.000003391 -0.000001415 0.000008398 -0.000009553 0.000008537 -0.000004663 0.000001367 0.000005211 0.000000521 0.000003897 0.000004724 -0.000006414 0.000007469 -0.000003963 -0.000004120 0.000004716 0.000001327 -0.000004659 0.000001449 0.000017198 -0.000000172 -0.000007532 0.000013668 0.000010131 0.000004797 0.000005990 -0.000001075 0.000010690 0.000008357 0.000008703 -0.000002893 0.000001179 0.000002434 0.000013295 0.000005352 -0.000003078 -0.000009500 0.000006012 0.000003851 0.000012327 -0.000000625 0.000008135 0.000002599 -0.000005216 -0.000005549 -0.000004450 0.000004479 -0.000004044 -0.000001029 0.000001896 0.000004208 -0.000003183 0.000003304 -0.000002311 0.000000553 -0.000006581 -0.000001524 -0.000003097 -0.000001036 -0.000007794 -0.000000871 -0.000002899 0.000000395 -0.000005575 0.000003027 -0.000001520 -0.000001234 -0.000003926 0.000000695 0.000003622 0.000001880 -0.000000829 428.03209999999973 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264868 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H22Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.03209999999973 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14366.inp" -scrdir="/scratch/" chk=000264868-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264868 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 79 79 16 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 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 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 (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| 0.000216 0.000064 0.118820 0.025517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.9264474623 286 654 286 85 85 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 46 46 46 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 0 428.03209999999973 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720381 0.000000 3.568132 4.852658 0.000000 2.946254 5.554783 2.451994 0.000000 4.463909 2.985212 2.447798 2.623128 0.000000 4.394267 6.220572 3.281551 1.571308 3.302677 0.000000 5.810985 3.257554 3.122972 3.477166 1.564558 3.467457 0.000000 5.591933 5.593343 3.866264 2.649212 3.056059 1.550858 2.631804 0.000000 6.054947 4.800344 3.418148 3.294062 2.635440 2.604602 1.552660 1.553240 0.000000 3.370656 4.384543 1.258871 1.540231 1.545469 2.519143 2.516052 2.995604 2.858032 0.000000 2.082076 6.757975 2.859071 1.542853 3.927834 2.555312 4.859580 3.975780 4.608189 2.544794 0.000000 4.752800 2.090669 2.906863 3.804449 1.544497 4.751339 2.599508 4.591805 3.967801 2.510335 4.812920 0.000000 2.927497 8.075113 4.306971 2.599225 5.201060 3.015686 6.012197 4.532811 5.499311 3.925778 1.507272 6.214128 0.000000 4.091760 2.934659 3.496278 4.086600 2.583130 5.369323 3.967047 5.511717 5.199869 3.102409 4.788324 1.508415 6.140665 0.000000 3.880392 9.224534 5.010859 3.747638 6.306627 3.860350 6.963216 5.392989 6.273311 4.909324 2.525557 7.305647 1.418137 7.299627 0.000000 4.102064 3.919791 3.781151 4.843727 3.703302 6.230482 5.016779 6.578796 6.187543 3.815700 5.170495 2.523944 6.558033 1.417873 7.570689 0.000000 3.522207 8.391458 5.301074 3.147495 5.635201 3.458070 6.485892 4.773981 5.997178 4.638380 2.559157 6.706016 1.420714 6.530199 2.443700 7.114163 0.000000 4.141983 3.494058 4.450874 4.269885 3.153684 5.567660 4.594996 5.710268 5.726454 3.742097 4.998519 2.559967 6.135103 1.420071 7.429077 2.444852 6.215836 0.000000 5.030600 10.474911 6.398485 4.933519 7.542854 4.840550 8.147539 6.297216 7.340028 6.216836 3.831436 8.609299 2.460532 8.572320 1.413113 8.882650 2.824513 8.572625 0.000000 4.154767 5.065676 4.872855 5.617132 4.885994 7.118909 6.303399 7.621788 7.413177 4.866538 5.692103 3.828827 6.929274 2.458107 7.935061 1.412111 7.374444 2.824462 9.165578 0.000000 4.754950 9.745495 6.625276 4.491090 6.987689 4.524207 7.740923 5.774175 7.103685 6.001841 3.850021 8.102809 2.458373 7.922896 2.821643 8.492409 1.409657 7.540620 2.446197 8.679905 0.000000 4.198588 4.738715 5.409837 5.132150 4.482066 6.547816 5.971056 6.885840 7.031845 4.809447 5.539545 3.849741 6.534219 2.456386 7.804170 2.822007 6.515855 1.409356 8.869816 2.446161 7.755169 0.000000 5.397301 10.711961 7.098606 5.238375 7.840887 5.122718 8.494438 6.466375 7.711822 6.682890 4.351748 8.962896 2.844776 8.848916 2.448222 9.294465 2.449747 8.625218 1.413130 9.501630 1.416374 8.852381 0.000000 4.203064 5.408230 5.591221 5.746089 5.205511 7.262472 6.710164 7.759288 7.784003 5.291556 5.864628 4.349527 6.918987 2.841566 8.048190 2.447482 7.093280 2.448759 9.159887 1.413134 8.328118 1.415662 9.288473 0.000000 3.011826 5.391518 3.277346 1.106039 2.706677 2.186136 3.750086 2.939368 3.774836 2.164109 2.187684 3.825410 2.951318 3.887577 4.292988 4.815037 3.010485 3.705746 5.327454 5.452168 4.356321 4.504071 5.356642 5.319766 0.000000 4.491210 3.223439 3.308396 2.633391 1.104704 3.307464 2.188082 2.997750 3.047690 2.165492 4.034909 2.175137 5.119412 2.782804 6.363632 4.090189 5.270596 2.814539 7.489551 5.076162 6.582290 4.116254 7.586942 5.090007 2.271101 0.000000 4.635610 7.081905 4.256504 2.171306 4.210255 1.104976 4.446129 2.183330 3.537884 3.460482 2.795997 5.653401 2.682543 6.113435 3.511134 6.990112 2.775116 6.104843 4.229996 7.742146 3.640462 6.954952 4.286521 7.728469 2.451448 3.994584 0.000000 4.696887 6.764157 3.176184 2.189958 3.855238 1.108867 3.836554 2.174959 2.787289 2.834515 2.698459 5.205007 3.137302 5.904798 3.597971 6.596689 3.916928 6.305473 4.625038 7.530333 4.876077 7.278028 5.180146 7.840461 3.087291 4.121828 1.777618 0.000000 6.256325 3.200608 3.133578 4.187257 2.183068 4.247698 1.106361 3.538749 2.177271 2.955445 5.400334 2.659420 6.658477 4.145008 7.498384 4.976615 7.293557 5.042921 8.749294 6.351878 8.571887 6.401668 9.232488 6.964779 4.607481 3.062025 5.298569 4.387506 0.000000 6.563457 2.923561 4.163189 4.240232 2.164519 4.170110 1.104388 3.064966 2.190933 3.433387 5.712146 2.977343 6.787455 4.299542 7.821021 5.490579 7.081819 4.724072 8.942189 6.738991 8.300684 6.127577 9.158912 7.012027 4.273417 2.370915 5.019111 4.688144 1.774728 0.000000 5.681853 5.234994 4.373097 2.889634 2.967084 2.199929 2.751880 1.109375 2.202215 3.287625 4.337689 4.461337 4.867550 5.267290 5.916401 6.479328 4.833501 5.226559 6.766294 7.451643 5.840753 6.391574 6.735706 7.416684 2.750130 2.530456 2.566249 3.102094 3.818567 2.845982 0.000000 6.478352 6.542488 4.804037 3.553412 4.141262 2.149323 3.513515 1.107106 2.177283 4.040398 4.704579 5.666083 4.995132 6.617086 5.678313 7.680757 5.155724 6.782438 6.400875 8.719816 5.941295 7.939810 6.520819 8.838101 3.848627 4.056497 2.403346 2.509317 4.334105 3.822292 1.769541 0.000000 5.937047 5.361274 2.986988 3.347103 3.074591 2.662807 2.188572 2.171519 1.108383 2.822706 4.383544 4.265603 5.308220 5.471903 5.879544 6.250486 6.042886 6.178191 6.998737 7.487185 7.135058 7.426498 7.562740 8.009682 4.102888 3.719016 3.671798 2.399432 2.385273 3.072170 3.079595 2.654413 0.000000 7.156710 5.197213 4.446063 4.358900 3.533448 3.490816 2.158997 2.186145 1.106541 3.948344 5.671199 4.750998 6.468358 6.075869 7.180409 7.101495 6.898774 6.583642 8.165594 8.366366 7.917712 7.929992 8.501968 8.734245 4.768963 3.868900 4.285984 3.610955 2.582871 2.376628 2.700157 2.345343 1.769704 0.000000 2.539793 6.955434 2.449755 2.171693 4.173763 2.942997 4.951632 4.315518 4.657523 2.640282 1.102179 4.942574 2.176461 5.047579 2.626777 5.233047 3.477958 5.531094 4.037713 5.845727 4.634011 6.117063 4.861000 6.261790 3.074371 4.547675 3.388757 2.676355 5.287718 5.929011 4.883500 5.007534 4.181085 5.705471 0.000000 5.069620 2.554726 2.647015 4.231863 2.176202 5.107007 2.838790 5.004701 4.128992 2.742504 5.072888 1.101413 6.545977 2.167568 7.484644 2.609121 7.234046 3.471587 8.846620 4.019523 8.632085 4.623768 9.358735 4.845507 4.503725 3.084556 6.103087 5.338963 2.473651 3.406345 5.090567 6.036081 4.177287 4.877476 4.959353 0.000000 4.047159 9.250685 4.702937 3.997460 6.370273 4.133207 6.956830 5.638893 6.277710 4.876888 2.718815 7.273659 2.177237 7.340051 1.096826 7.471205 3.437597 7.669133 2.178551 7.898517 3.918436 8.090004 3.441336 8.198613 4.746277 6.612146 4.038951 3.617232 7.340088 7.907439 6.301825 5.953244 5.708531 7.185083 2.352075 7.289755 0.000000 4.553854 4.115187 3.566927 5.154178 3.937801 6.438250 5.036144 6.774865 6.179932 3.933631 5.422329 2.716377 6.878033 2.177390 7.750879 1.096346 7.612945 3.438256 9.117119 2.177543 8.996030 3.918323 9.676511 3.440383 5.342283 4.573247 7.296941 6.636315 4.769024 5.617184 6.830529 7.850690 6.087000 7.059631 5.261850 2.331914 7.498929 0.000000 3.407286 7.721278 5.245177 2.948028 5.141790 3.460205 6.096107 4.559320 5.795537 4.389406 2.777467 6.168817 2.181866 5.914554 3.438256 6.624406 1.096407 5.421243 3.920618 6.859451 2.173478 5.709367 3.441353 6.435725 2.435360 4.606317 2.863898 4.180568 6.976884 6.568348 4.380564 5.058384 6.020289 6.695186 3.846380 6.831831 4.344601 7.243093 0.000000 4.656929 3.345469 4.775921 4.200059 2.992102 5.290972 4.278806 5.223826 5.358164 3.840939 5.172563 2.781622 6.192327 2.183299 7.549707 3.440100 6.103102 1.096503 8.620461 3.920552 7.381819 2.172299 8.551179 3.439787 3.473374 2.323367 5.757485 6.153343 4.903360 4.209402 4.570504 6.242234 5.982738 6.124555 5.820030 3.846989 7.890629 4.346447 5.214071 0.000000 5.878661 11.367547 7.083237 5.849385 8.420946 5.672427 8.949374 7.106353 8.069394 7.039803 4.701350 9.469644 3.449887 9.470221 2.176591 9.700205 3.920017 9.552758 1.095521 9.985425 3.441006 9.846749 2.179544 10.057362 6.336905 8.446970 5.113885 5.294278 9.480288 9.788235 7.667211 7.132348 7.622533 8.853283 4.711294 9.620797 2.505267 9.853699 5.016071 9.641024 0.000000 4.642845 5.929983 5.431890 6.399756 5.790621 7.907936 7.155398 8.497282 8.232770 5.628544 6.285472 4.698290 7.500815 3.447619 8.377730 2.175310 8.045001 3.919871 9.606522 1.095425 9.313049 3.440798 10.032447 2.179661 6.338783 6.078932 8.541420 8.215187 7.097446 7.656818 8.408898 9.586519 8.198307 9.195451 6.307354 4.691554 8.244415 2.503968 7.625519 5.015966 10.352397 0.000000 5.457012 10.153901 7.448433 5.181439 7.526308 5.192520 8.288303 6.272771 7.689726 6.704206 4.731041 8.643101 3.449060 8.408553 3.917293 9.060609 2.174057 7.858116 3.439413 9.183782 1.095689 8.003648 2.180669 8.679100 4.845820 6.980406 4.236395 5.685130 9.192879 8.731828 6.173846 6.392261 7.849125 8.449324 5.605047 9.272156 5.014059 9.656872 2.499944 7.601037 4.347445 9.865910 0.000000 4.722143 5.427898 6.277901 5.639598 5.183505 6.986055 6.635095 7.304580 7.622414 5.548711 6.049051 4.731695 6.853222 3.447599 8.167741 3.917698 6.609199 2.174071 9.111480 3.439215 7.739766 1.095716 8.926547 2.179895 4.848029 4.618546 7.249143 7.810661 7.181239 6.686273 6.688816 8.304041 8.107370 8.487285 6.759235 5.596883 8.579070 5.014026 5.708766 2.498666 10.125264 4.346981 7.840104 0.000000 6.430780 11.753501 8.183911 6.303011 8.891667 6.097211 9.505555 7.371523 8.664135 7.761966 5.447350 10.035849 3.940395 9.911948 3.442058 10.363332 3.442289 9.636075 2.180477 10.528791 2.182962 9.818221 1.095622 10.264400 6.380196 8.599819 5.196908 6.140930 10.262844 10.138153 7.618990 7.323078 8.527018 9.399562 5.935116 10.446797 4.347475 10.760365 4.345372 9.530145 2.513689 11.047109 2.513366 9.827288 0.000000 4.724144 6.444211 6.550330 6.603309 6.267377 8.139697 7.786358 8.717877 8.822056 6.276001 6.565506 5.445195 7.488306 3.937286 8.572166 3.441206 7.586314 3.441271 9.601676 2.180395 8.727482 2.182087 9.675626 1.095723 6.138308 6.100551 8.522557 8.719029 8.056016 8.081381 8.355478 9.779443 9.035896 9.786176 6.985519 5.919233 8.754578 4.346434 6.941420 4.343474 10.480434 2.513738 9.021032 2.511995 10.600098 0.000000 C21H22Br2O 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 0 428.03209999999973 AuxInfo=1/0/N:23,24,19,21,20,22,8,9,15,17,16,18,6,7,13,14,4,5,11,12,10,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,21.3,24.1/rA:46BrBrO1CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7s8;s3s4s5;s1s4;s2s5;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658591 0.1068685 0.0845970 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= 17391 NPrTT= 86445 LenC2= 15388 LenP2D= 48184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 9.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -913.838289484119 -913.881284620364 -0.042995136246 -914.103038374796 -0.221753754432 -911.938210006394 2.164828368403 -913.865851893810 -1.927641887416 -914.193051988253 -0.327200094443 -914.208972216303 -0.015920228050 -914.209682829886 -0.000710613583 -914.210052671751 -0.000369841865 -914.210060975182 -0.000008303431 -914.210062368257 -0.000001393075 -914.210062560887 -0.000000192630 -914.210062568897 -0.000000008010 -914.210062570809 -0.000000001912 -914.210062570987 -0.000000000178 -914.210062571023 -0.000000000036 -914.210062571 16 8.916283310542e+02 -5.964750654355e+03 2.232985813267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290103. IVT= 267934 IEndB= 267934 NGot= 939524096 MDV= 97053802 LenX= 97053802 LenY= 96971565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523346 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035895. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.36D+02 6.82D+00. AX will form 141 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 9.65D+01 1.63D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.32D-01 6.30D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.14D-04 7.84D-04. 88 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.92D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.17D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.52D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 650 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.443 -0.082 262.721 6.112 -2.407 210.499 464.712 1.913 460.445 6.267 -9.957 473.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6574.600S Mon Mar 5 21:49:44 2018 -18.77082 -10.00275 -9.96636 -9.96477 -9.93447 -9.93115 -9.93109 -9.92363 -9.91890 -9.91856 -9.91844 -9.91804 -9.91798 -9.91687 -9.91117 -9.91080 -9.91024 -9.90994 -9.90932 -9.90913 -9.90792 -9.90363 -0.96840 -0.79867 -0.79221 -0.77098 -0.75784 -0.73578 -0.70521 -0.69468 -0.69065 -0.68663 -0.68361 -0.67848 -0.63596 -0.60713 -0.58363 -0.57526 -0.55897 -0.55096 -0.53532 -0.52471 -0.51022 -0.48048 -0.47397 -0.46858 -0.45025 -0.43524 -0.42542 -0.42110 -0.41376 -0.41242 -0.40633 -0.39888 -0.38691 -0.38335 -0.37924 -0.37864 -0.37605 -0.37375 -0.37214 -0.35398 -0.34434 -0.33684 -0.33018 -0.32693 -0.32182 -0.31723 -0.31497 -0.31176 -0.30749 -0.30186 -0.29938 -0.29599 -0.28876 -0.28580 -0.24310 -0.24135 -0.23916 -0.23783 -0.23263 -0.22764 -0.22153 -0.21945 -0.21284 -0.08843 -0.08003 -0.07003 -0.04958 -0.04027 -0.02416 -0.02005 0.02891 0.04363 0.04674 0.05315 0.05572 0.06281 0.07603 0.08396 0.08735 0.08920 0.09504 0.10440 0.10602 0.10778 0.11163 0.11990 0.12361 0.12502 0.12889 0.12997 0.13129 0.13806 0.14275 0.14496 0.15248 0.15322 0.16019 0.16482 0.16619 0.17206 0.17471 0.17708 0.18507 0.19007 0.19787 0.20247 0.21141 0.21271 0.22390 0.22819 0.23049 0.23684 0.24276 0.24900 0.25820 0.27060 0.27294 0.27600 0.27787 0.28392 0.28895 0.29191 0.29849 0.30073 0.30669 0.31494 0.31880 0.32775 0.33501 0.33722 0.34253 0.34848 0.34912 0.35527 0.35890 0.36294 0.37035 0.37077 0.37548 0.37778 0.38136 0.38353 0.38628 0.38732 0.39687 0.39851 0.40213 0.40938 0.41510 0.41741 0.42090 0.42652 0.43050 0.43153 0.44369 0.44647 0.45034 0.45588 0.45797 0.46896 0.47342 0.48024 0.48684 0.48918 0.49902 0.50224 0.50811 0.51896 0.52233 0.52818 0.55089 0.55512 0.56346 0.56911 0.59198 0.59318 0.60441 0.60911 0.61201 0.61972 0.62231 0.63786 0.63976 0.65274 0.65885 0.66259 0.67280 0.68202 0.70993 0.71391 0.74441 0.76275 0.78277 0.80497 0.83625 0.85150 0.86383 0.88089 0.89621 0.90478 0.91162 0.91591 0.92245 0.92841 0.95009 0.95630 0.96077 0.98588 1.01573 1.01991 1.03402 1.04106 1.04373 1.05708 1.07258 1.08558 1.09907 1.11271 1.12390 1.13636 1.14391 1.15691 1.16317 1.17697 1.18782 1.20473 1.21049 1.23977 1.25304 1.29378 1.31298 1.32719 1.34814 1.35429 1.40483 1.48188 1.48620 1.50843 1.53672 1.77962 6.95783 7.31836 22.31321 22.34167 22.44250 22.51995 22.52934 22.54438 22.55332 22.57128 22.57965 22.60981 22.61965 22.63677 22.65427 22.66696 22.67720 22.67861 22.68760 22.69604 22.70797 22.76677 22.77520 41.57029 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 Br Br O 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 -0.022912 -0.049348 -0.187002 -0.134949 -0.113503 -0.445040 -0.442092 -0.403381 -0.413649 0.180831 -0.771128 -0.779213 0.599116 0.603505 -0.428022 -0.404815 -0.351673 -0.358155 -0.223698 -0.213516 -0.238807 -0.223519 -0.237880 -0.234382 0.266846 0.254413 0.250113 0.219430 0.236798 0.245849 0.198931 0.210415 0.213622 0.209406 0.336169 0.326174 0.236839 0.234844 0.241275 0.234680 0.230947 0.228865 0.229533 0.225277 0.232286 0.230523 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 Br Br O C C C C C C C C C C C C C C C C C C C C C -0.022912 -0.049348 -0.187002 0.131897 0.140910 0.024504 0.040554 0.005964 0.009378 0.180831 -0.434959 -0.453039 0.599116 0.603505 -0.191183 -0.169971 -0.110398 -0.123475 0.007248 0.015349 -0.009274 0.001759 -0.005594 -0.003858 0.00000 1.42659452e+00 -8.53896126e-01 8.32132280e-01 2.98442595e+02 -8.19563238e-02 2.62721351e+02 6.11183593e+00 -2.40681205e+00 2.10499149e+02 -8.5874 -3.4861 -0.0009 -0.0006 -0.0006 3.1319 16.1760 23.5993 29.8152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9478 23.4543 29.8129 38.8156 50.4098 53.5260 67.2735 82.4396 97.1191 113.3366 129.0790 146.5042 156.8745 166.5232 209.0388 223.7786 231.1085 236.2319 250.3867 267.8594 291.7956 329.0348 382.3048 398.9623 400.9836 405.4258 468.7455 481.8500 506.9722 532.2033 559.9585 583.8417 591.7886 614.1500 617.4923 630.2420 689.1117 697.7859 701.7455 718.6202 758.4385 775.9218 782.4060 788.8999 810.3923 825.3955 846.4347 852.3996 855.2157 875.8505 923.9319 926.9358 955.6462 962.0910 974.1760 978.2596 988.2695 990.4237 994.3887 996.5910 998.9478 1011.2106 1025.5050 1027.2066 1043.2744 1059.5672 1066.7378 1077.5720 1089.4308 1100.0338 1120.1627 1139.1128 1164.7187 1173.0987 1173.3162 1176.4847 1188.9757 1189.8097 1203.1912 1210.1463 1220.1631 1226.3358 1241.7745 1253.3244 1259.1915 1287.2179 1301.7977 1312.9731 1320.2432 1334.3009 1339.7293 1342.9500 1355.1582 1357.2489 1368.2976 1385.8489 1389.5141 1442.3413 1443.8857 1459.8316 1461.3697 1469.6456 1478.2298 1482.0386 1482.2820 1590.2186 1591.9123 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