Gaussian 09 GINC-KIMIK2072 CBGUSER 000285838 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 404.01069999999976 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10676.inp" -scrdir="/scratch/" chk=000285838.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 000285838 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 79 79 16 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 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 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 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 10 10 8 5 8 11 12 6 23 24 7 25 26 9 27 28 10 10 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.9883 1.9748 1.2036 1.5514 1.5497 1.539 1.5242 1.5287 1.1122 1.1106 1.5272 1.1087 1.1106 1.531 1.1082 1.1112 1.553 1.5157 1.116 1.1161 1.4004 1.4068 1.4075 1.402 1.3996 1.0906 1.3954 1.09 1.3955 1.0895 1.3993 1.0912 1.3961 1.089 1.3992 1.0893 1.3993 1.0889 1.3963 1.0899 1.0879 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 11 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 9 9 27 3 3 4 7 7 7 10 10 29 1 1 1 2 2 8 4 4 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 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 8 11 12 11 12 12 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 4 10 10 10 29 30 29 30 30 2 8 9 8 9 9 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 111.1519 107.1937 112.3014 105.8124 109.9119 110.2344 116.7556 107.8655 108.9897 108.2109 109.2842 105.1005 113.3796 111.0972 108.4724 109.6549 108.8744 104.9915 113.0449 110.3117 108.928 111.3583 108.1988 104.6024 120.851 117.9084 121.238 116.1177 107.3874 109.3129 109.4774 108.8068 105.1831 105.9792 106.7621 106.8092 104.3992 112.1967 119.8268 121.9274 119.0696 118.9984 119.2173 121.8566 118.8863 120.3497 120.9035 118.7431 120.5553 119.8691 119.572 120.4945 120.2958 119.1979 120.3572 121.3439 118.2836 120.3876 119.5674 120.0437 120.2144 119.8441 119.9408 120.2068 119.8278 119.9634 120.4275 119.5095 120.0618 119.545 120.3019 120.1504 119.5254 120.1826 120.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 12 12 12 5 5 11 11 12 12 5 5 8 8 12 12 5 5 8 8 11 11 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 4 4 4 7 7 7 29 29 29 30 30 30 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 22 6 23 24 6 23 24 6 23 24 3 10 3 10 3 10 13 15 13 15 13 15 14 16 14 16 14 16 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 2 9 1 2 9 1 2 8 1 2 8 1 2 8 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 -83.5622 154.4171 40.8148 161.2515 39.2308 -74.3715 40.038 -81.9826 164.415 -134.1524 45.2491 -18.1124 161.2891 100.8939 -79.7045 -131.5889 49.2057 109.712 -69.4934 -9.0809 171.7137 46.4747 -135.8469 170.7649 -11.5567 -72.978 104.7004 77.4118 -46.6135 -161.5242 -160.7481 75.2266 -39.6841 -46.8154 -170.8408 74.2486 -63.8555 61.5588 175.8343 60.9517 -173.6339 -59.3585 175.3071 -59.2786 54.9969 76.5675 -160.5675 -46.9551 -48.2807 74.5842 -171.8033 -162.7068 -39.8419 73.7706 -40.4816 71.4907 -161.8687 140.0999 -107.9279 18.7127 165.9076 50.1953 -72.7285 44.1441 -71.5683 165.5079 -70.3071 173.9805 51.0568 179.3421 -1.367 -1.4519 177.839 -179.3682 1.8916 1.4028 -177.3373 179.6962 0.3866 1.9483 -177.3614 -179.7112 -1.1571 -2.0254 176.5287 0.4898 -179.9357 -178.8163 0.7582 -0.5748 179.73 178.7368 -0.9584 -0.3857 -179.865 178.3681 -1.1112 0.7382 -179.6537 -177.8595 1.7486 0.5443 179.9379 -179.0282 0.3654 -0.7416 179.7768 178.9533 -0.5283 -0.5945 -179.989 178.8841 -0.5105 0.6619 -179.8571 -178.944 0.537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13861 NPrTT= 69121 LenC2= 12960 LenP2D= 42269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 6.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00277 0.00447 0.00635 0.00672 0.00824 0.01601 0.01668 0.01959 0.02031 0.02054 0.02078 0.02087 0.02097 0.02105 0.02108 0.02115 0.02115 0.02121 0.02121 0.02125 0.02128 0.02131 0.02136 0.02206 0.02487 0.02939 0.03709 0.04055 0.04337 0.04651 0.04731 0.04866 0.05282 0.06122 0.06853 0.07532 0.07856 0.08612 0.08764 0.08849 0.09118 0.09439 0.09913 0.11253 0.12565 0.13119 0.14306 0.14851 0.15667 0.15894 0.15971 0.15996 0.15998 0.15999 0.16002 0.16003 0.16042 0.16050 0.16079 0.16885 0.17546 0.20893 0.21263 0.21974 0.22000 0.22002 0.22046 0.22926 0.23763 0.24305 0.24998 0.26509 0.26993 0.28046 0.28272 0.28984 0.29236 0.29479 0.31081 0.31793 0.31907 0.32035 0.32210 0.32355 0.32458 0.32520 0.32565 0.32797 0.33512 0.34228 0.34822 0.34829 0.34902 0.34930 0.34953 0.34992 0.35029 0.35073 0.35211 0.35571 0.41515 0.41596 0.41891 0.42318 0.44932 0.45362 0.45613 0.45806 0.45922 0.46098 0.46154 0.47411 0.93021 RFO step: Lambda=-2.25942965D-08. 1 2 0.00063488 0.00000023 0.00000015 0.00000007 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 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 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 3.86063 3.90511 2.36283 2.98525 2.96212 2.95177 2.93737 2.91898 2.09031 2.09063 2.90587 2.08928 2.09442 2.91925 2.08957 2.09291 2.96683 2.90517 2.08652 2.09522 2.67287 2.68448 2.68601 2.68166 2.67432 2.06685 2.66611 2.06938 2.66247 2.07325 2.67240 2.06855 2.66625 2.07111 2.67242 2.07073 2.67404 2.07065 2.66763 2.07038 2.07059 2.07016 1.99483 1.84319 1.95290 1.86260 1.87091 1.93816 2.08649 1.84507 1.88496 1.88712 1.90815 1.83583 2.01483 1.92262 1.87159 1.90551 1.88777 1.85423 2.00555 1.92885 1.89738 1.90801 1.85975 1.85729 2.09186 2.07063 2.12020 2.05783 1.89164 1.92250 1.85982 1.85958 1.86274 1.86555 1.87162 1.85758 1.79608 1.92306 2.13494 2.14358 2.07300 2.06586 2.09165 2.13191 2.05734 2.10656 2.09750 2.07906 2.11582 2.09329 2.07392 2.11278 2.09316 2.07696 2.11192 2.10350 2.06764 2.10287 2.08476 2.09552 2.09941 2.08658 2.09719 2.09751 2.08897 2.09665 2.10254 2.08341 2.09720 2.08071 2.10195 2.10048 2.07897 2.10195 2.10224 -1.33022 2.82245 0.86452 2.91113 0.78060 -1.17733 0.80032 -1.33020 2.99506 -2.49664 0.67912 -0.46600 2.70976 1.61174 -1.49568 -1.99056 1.10893 2.16328 -1.02041 0.12981 -3.05388 0.65344 -2.56233 2.85347 -0.36230 -1.40135 1.66606 1.27389 -0.89390 -2.90453 -2.89967 1.21572 -0.79490 -0.90983 -3.07762 1.19494 -1.06816 1.10097 3.13329 1.10854 -3.00552 -0.97320 3.11907 -0.99499 1.03733 1.24850 -2.92188 -0.88989 -0.93157 1.18122 -3.06997 -2.93211 -0.81932 1.21268 -0.60193 1.36207 -2.75123 2.50590 -1.81329 0.35659 2.92731 0.91081 -1.20011 0.79819 -1.21832 2.95395 -1.18585 3.08083 0.96991 3.08729 -0.06660 -0.01237 3.11694 -3.08886 0.07919 0.01252 -3.10261 3.09188 -0.03053 0.02134 -3.10107 -3.09890 0.02489 -0.03010 3.09369 0.00279 3.13609 -3.12664 0.00666 0.00030 -3.13669 3.12293 -0.01407 -0.00302 -3.13349 3.11235 -0.01811 0.01741 -3.13423 -3.10674 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0.00022 0.00022 0.00024 0.00017 0.00016 0.00008 0.00001 0.00000 -0.00080 -0.00107 -0.00067 -0.00093 -0.00065 -0.00091 -0.00014 0.00001 -0.00035 -0.00020 -0.00013 0.00002 0.00031 0.00050 0.00033 0.00053 0.00020 0.00039 0.00034 0.00031 0.00026 0.00041 0.00038 0.00033 0.00033 0.00031 0.00025 -0.00012 -0.00017 -0.00015 -0.00009 -0.00014 -0.00012 -0.00007 -0.00012 -0.00010 -0.00028 -0.00033 -0.00034 -0.00023 -0.00028 -0.00029 -0.00024 -0.00029 -0.00030 0.00079 0.00086 0.00073 0.00105 0.00112 0.00099 -0.00024 -0.00024 -0.00010 -0.00016 -0.00016 -0.00002 -0.00018 -0.00018 -0.00005 0.00019 0.00021 0.00005 0.00007 -0.00020 -0.00018 -0.00005 -0.00003 0.00005 0.00008 -0.00014 -0.00011 -0.00007 -0.00008 0.00012 0.00011 -0.00001 -0.00003 -0.00003 -0.00005 0.00005 0.00006 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00009 -0.00001 -0.00007 0.00004 0.00003 0.00004 0.00002 0.00002 0.00009 0.00003 0.00010 -0.00006 -0.00005 -0.00009 -0.00008 3.86060 3.90521 2.36288 2.98517 2.96207 2.95185 2.93747 2.91900 2.09031 2.09062 2.90587 2.08926 2.09443 2.91928 2.08955 2.09291 2.96671 2.90526 2.08653 2.09522 2.67290 2.68445 2.68604 2.68165 2.67432 2.06683 2.66610 2.06936 2.66249 2.07325 2.67241 2.06854 2.66625 2.07111 2.67242 2.07073 2.67401 2.07065 2.66761 2.07038 2.07059 2.07016 1.99502 1.84324 1.95281 1.86253 1.87069 1.93831 2.08648 1.84510 1.88503 1.88716 1.90805 1.83579 2.01473 1.92268 1.87162 1.90556 1.88774 1.85424 2.00560 1.92880 1.89739 1.90797 1.85973 1.85733 2.09173 2.07065 2.12031 2.05787 1.89156 1.92251 1.85980 1.85959 1.86277 1.86558 1.87176 1.85755 1.79605 1.92301 2.13490 2.14372 2.07289 2.06584 2.09167 2.13195 2.05730 2.10657 2.09749 2.07907 2.11584 2.09333 2.07386 2.11280 2.09315 2.07694 2.11194 2.10349 2.06762 2.10287 2.08478 2.09551 2.09942 2.08658 2.09718 2.09751 2.08898 2.09664 2.10255 2.08339 2.09720 2.08070 2.10195 2.10048 2.07895 2.10196 2.10225 -1.32992 2.82267 0.86473 2.91137 0.78077 -1.17716 0.80041 -1.33019 2.99506 -2.49744 0.67806 -0.46667 2.70883 1.61110 -1.49659 -1.99069 1.10894 2.16293 -1.02062 0.12969 -3.05386 0.65375 -2.56183 2.85381 -0.36178 -1.40115 1.66645 1.27422 -0.89359 -2.90427 -2.89927 1.21611 -0.79457 -0.90950 -3.07732 1.19519 -1.06828 1.10079 3.13313 1.10845 -3.00566 -0.97332 3.11900 -0.99511 1.03723 1.24822 -2.92222 -0.89023 -0.93180 1.18095 -3.07025 -2.93235 -0.81961 1.21238 -0.60114 1.36293 -2.75051 2.50695 -1.81217 0.35758 2.92707 0.91057 -1.20021 0.79803 -1.21848 2.95393 -1.18604 3.08064 0.96986 3.08748 -0.06638 -0.01232 3.11701 -3.08906 0.07901 0.01247 -3.10265 3.09194 -0.03045 0.02120 -3.10118 -3.09897 0.02481 -0.02998 3.09380 0.00278 3.13606 -3.12667 0.00660 0.00036 -3.13663 3.12295 -0.01404 -0.00301 -3.13348 3.11235 -0.01813 0.01738 -3.13423 -3.10676 0.02481 0.00689 3.13749 -3.12633 0.00427 -0.01363 3.13585 3.12333 -0.01038 -0.00677 -3.13738 3.12366 -0.00695 0.00489 3.13859 -3.12661 0.00710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003803 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.879353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 10 10 8 5 8 11 12 6 23 24 7 25 26 9 27 28 10 10 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 2.043 2.0665 1.2504 1.5797 1.5675 1.562 1.5544 1.5447 1.1061 1.1063 1.5377 1.1056 1.1083 1.5448 1.1058 1.1075 1.57 1.5373 1.1041 1.1087 1.4144 1.4206 1.4214 1.4191 1.4152 1.0937 1.4108 1.0951 1.4089 1.0971 1.4142 1.0946 1.4109 1.096 1.4142 1.0958 1.415 1.0957 1.4116 1.0956 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 11 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 9 9 27 3 3 4 7 7 7 10 10 29 1 1 1 2 2 8 4 4 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 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 8 11 12 11 12 12 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 4 10 10 10 29 30 29 30 30 2 8 9 8 9 9 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 114.2956 105.6068 111.893 106.7193 107.1951 111.0485 119.5469 105.7149 108.0 108.1239 109.3291 105.1851 115.4415 110.1583 107.2342 109.178 108.1612 106.2396 114.9096 110.515 108.7119 109.321 106.5556 106.4152 119.8548 118.6384 121.4786 117.9047 108.3827 110.1514 106.5599 106.5461 106.7274 106.8882 107.2359 106.4313 102.908 110.1833 122.3233 122.8179 118.7744 118.3652 119.8426 122.1497 117.8767 120.697 120.1777 119.1216 121.2275 119.937 118.8267 121.0532 119.929 119.0008 121.0039 120.5217 118.4668 120.4854 119.4482 120.0646 120.2874 119.5521 120.16 120.1785 119.6894 120.129 120.4666 119.3704 120.1605 119.2157 120.4327 120.3487 119.1162 120.4327 120.4495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 12 12 12 5 5 11 11 12 12 5 5 8 8 12 12 5 5 8 8 11 11 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 4 4 4 7 7 7 29 29 29 30 30 30 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 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 21 21 21 21 22 22 22 6 23 24 6 23 24 6 23 24 3 10 3 10 3 10 13 15 13 15 13 15 14 16 14 16 14 16 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 2 9 1 2 9 1 2 8 1 2 8 1 2 8 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 -76.2158 161.7142 49.5331 166.7953 44.7253 -67.4558 45.8552 -76.2148 171.6041 -143.0469 38.911 -26.7 155.2579 92.3461 -85.696 -114.0505 63.5372 123.9469 -58.4654 7.4378 -174.9745 37.4395 -146.8109 163.4921 -20.7584 -80.2915 95.458 72.9882 -51.2169 -166.4171 -166.1391 69.6558 -45.5444 -52.1297 -176.3348 68.4649 -61.2011 63.0808 179.524 63.5146 -172.2035 -55.7603 178.7096 -57.0085 59.4347 71.534 -167.4117 -50.9869 -53.3752 67.6791 -175.8961 -167.9977 -46.9434 69.4814 -34.4879 78.041 -157.6339 143.5774 -103.8937 20.4313 167.7226 52.1854 -68.7612 45.7328 -69.8045 169.249 -67.9445 176.5183 55.5718 176.8885 -3.8156 -0.7086 178.5873 -176.9788 4.5372 0.7173 -177.7667 177.1518 -1.7493 1.2227 -177.6785 -177.5541 1.426 -1.7248 177.2553 0.1598 179.6846 -179.1434 0.3814 0.0175 -179.7192 178.9305 -0.8062 -0.1731 -179.5357 178.3248 -1.0378 0.9976 -179.5783 -178.0031 1.421 0.3966 179.7704 -179.1253 0.2485 -0.7833 179.669 178.9518 -0.5959 -0.3893 -179.7636 178.9705 -0.4039 0.2832 179.8308 -179.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 404.01069999999976 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164649 0.000000 2.984999 3.208832 0.000000 4.223309 3.883828 2.400663 0.000000 4.996016 3.781284 3.560779 1.551440 0.000000 5.103781 4.111867 4.541360 2.622874 1.528741 0.000000 4.269845 3.260859 4.530459 3.326365 2.553864 1.527182 0.000000 2.854159 2.799407 1.203570 1.549719 2.558072 3.368014 3.373292 0.000000 2.827347 2.908375 3.708971 3.140013 3.111537 2.550839 1.531003 2.655295 0.000000 1.988332 1.974768 2.368543 2.703610 3.106142 3.279704 2.585427 1.552968 1.515708 0.000000 5.254713 4.730789 2.653416 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7.076806 7.290744 6.762199 6.010699 4.448755 4.581465 5.002905 7.208589 2.473393 6.747095 4.345336 8.747702 0.000000 8.812849 7.753452 5.794225 5.508900 6.070712 7.592143 8.549882 6.162120 8.599380 7.631459 3.948742 6.275792 3.447804 6.642599 3.441897 6.964216 2.181145 7.609856 2.183964 7.900778 1.095708 8.202935 5.635615 5.965608 7.925940 7.937591 8.566044 9.572178 9.586432 8.718601 4.340477 6.418200 4.338672 7.003943 2.514990 8.097841 2.518674 8.581551 0.000000 7.117517 8.712426 6.647436 5.509600 6.278582 6.179802 6.866409 6.189508 6.402150 6.746793 6.201867 3.956438 5.775681 3.444335 7.616857 3.447159 6.896109 2.183900 8.497202 2.181794 8.189165 1.095482 6.314300 7.336035 5.219103 6.913929 7.901720 7.058331 7.125613 5.378743 4.757591 4.337128 8.160650 4.334319 6.899589 2.519631 9.567406 2.517279 9.075363 0.000000 0.2453076 0.1666410 0.1328196 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13861 NPrTT= 69121 LenC2= 12898 LenP2D= 41845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 7.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 255 255 255 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -835.290626746873 -834.996199022441 0.294427724431 -835.419428981528 -0.423229959086 -835.630969328776 -0.211540347249 -835.651775877878 -0.020806549102 -835.663827122047 -0.012051244169 -835.664281038449 -0.000453916402 -835.664446868677 -0.000165830228 -835.664460541640 -0.000013672963 -835.664462709003 -0.000002167363 -835.664462950230 -0.000000241227 -835.664463013952 -0.000000063721 -835.664463020805 -0.000000006853 -835.664463021573 -0.000000000769 -835.664463021607 -0.000000000034 -835.664463021626 -0.000000000019 -835.664463022 16 8.146180413136e+02 -5.442034972917e+03 2.036671545107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221418 IEndB= 221418 NGot= 402653184 MDV= 402515229 LenX= 402515229 LenY= 402448224 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. 1.37871299e-01 -1.26535207e+00 1.36616063e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 8 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 0.008999630 -0.002116796 -0.019050298 -0.000653633 0.023033684 0.009237411 -0.038653865 0.026428559 -0.056916657 -0.004274917 0.003261036 -0.001543555 -0.004177534 0.000300737 0.014137465 0.003434830 -0.002692511 0.011713191 0.006711736 -0.002088150 0.012539500 0.026836682 -0.022370000 0.042046742 0.019779651 -0.006424695 0.005016062 0.003777303 -0.012657679 0.000579018 0.004737541 -0.001493366 0.000865439 0.001123587 0.005708013 0.001640237 0.000996637 -0.006855639 -0.003815729 -0.002667109 0.001872767 0.004516611 0.001976959 0.003348217 0.001668216 0.000406329 0.002892458 -0.005656104 -0.005212183 -0.006636259 -0.003871356 -0.003658967 -0.006767039 0.007187499 -0.002720834 0.008615334 0.003249366 0.005168802 -0.002844298 -0.009634341 -0.010056756 0.001365487 -0.001098467 0.003079764 -0.010089016 -0.002395327 0.001909304 0.000562514 -0.003783572 0.000263179 -0.003175625 0.001231896 -0.000659815 0.002496294 -0.000325787 -0.000248623 0.001797279 -0.001109910 -0.000495415 -0.001006707 -0.002682744 -0.001151081 -0.001153583 -0.002861913 -0.007950144 0.001669782 -0.001915087 -0.001046746 0.006288716 0.000076576 0.001400977 -0.001207171 0.000104835 -0.001487560 0.000983284 0.003259412 0.001961524 0.003197921 0.001726162 0.000684029 0.002779302 -0.001221000 -0.002757057 -0.003258928 -0.002115016 -0.001351461 -0.003036956 0.002953878 -0.001856795 0.004198030 0.001360042 0.001855473 -0.000967215 -0.003399534 -0.005308279 0.000788660 -0.000679278 0.001284836 -0.004746439 -0.001033885 0.056916657 0.009971677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.678927354379 -835.678940716435 -0.000013362056 -835.678940645740 0.000000070695 -835.678940770687 -0.000000124947 -835.678940786010 -0.000000015322 -835.678940790146 -0.000000004136 -835.678940790376 -0.000000000231 -835.678940790398 -0.000000000021 -835.678940790401 -0.000000000003 -835.678940790 9 8.135753078336e+02 -5.382074017714e+03 2.007343775537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221418 IEndB= 221418 NGot= 402653184 MDV= 402515229 LenX= 402515229 LenY= 402448224 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 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 -18.778948 -10.029955 -10.018921 -9.953444 -9.933954 -9.928939 -9.920333 -9.919128 -9.918072 -9.917707 -9.917161 -9.914853 -9.913104 -9.910237 -9.904676 -9.904566 -9.904352 -9.904054 -9.903212 -9.901884 -0.983363 -0.804315 -0.794768 -0.777674 -0.750669 -0.729273 -0.724983 -0.689862 -0.684134 -0.678503 -0.671781 -0.657274 -0.606031 -0.593455 -0.560211 -0.554038 -0.540599 -0.532124 -0.519626 -0.482142 -0.474358 -0.456511 -0.448482 -0.435484 -0.423296 -0.416396 -0.408313 -0.405358 -0.402508 -0.391478 -0.386024 -0.382873 -0.379382 -0.372813 -0.370042 -0.363004 -0.352224 -0.345573 -0.332746 -0.330443 -0.319901 -0.315177 -0.312087 -0.308522 -0.301415 -0.297602 -0.292504 -0.288901 -0.270179 -0.259018 -0.249621 -0.243553 -0.238881 -0.234146 -0.224646 -0.221601 -0.216856 -0.119182 -0.092506 -0.054246 -0.051546 -0.037722 -0.035718 -0.031505 0.020754 0.037245 0.043865 0.058401 0.064043 0.070316 0.076745 0.077406 0.085745 0.096143 0.102440 0.103565 0.113348 0.117977 0.122146 0.123487 0.132042 0.134312 0.135828 0.137486 0.144606 0.153509 0.156574 0.161080 0.165971 0.167526 0.169464 0.178291 0.183108 0.190926 0.195689 0.204655 0.214333 0.216769 0.225598 0.227926 0.235080 0.245022 0.249897 0.257935 0.263245 0.268235 0.274411 0.276665 0.282211 0.288319 0.292950 0.301910 0.305583 0.310021 0.318000 0.330339 0.340428 0.343800 0.346591 0.351731 0.355212 0.358366 0.365280 0.367259 0.370936 0.374613 0.384522 0.386959 0.391730 0.398217 0.405884 0.407546 0.414388 0.419227 0.424444 0.428459 0.430266 0.435836 0.438609 0.448952 0.454318 0.461937 0.466492 0.472264 0.479610 0.482936 0.494050 0.499594 0.501485 0.508317 0.511784 0.525517 0.534390 0.542845 0.555625 0.561057 0.578479 0.583131 0.598487 0.603907 0.609619 0.619011 0.625704 0.628888 0.638022 0.647818 0.665818 0.680022 0.694895 0.704197 0.716516 0.741637 0.758685 0.791834 0.811877 0.817025 0.841288 0.888232 0.894291 0.907893 0.917108 0.926751 0.930629 0.944430 0.954326 0.971103 0.976111 0.996363 1.008197 1.025205 1.029466 1.046079 1.049528 1.060312 1.083359 1.114071 1.125044 1.142531 1.145309 1.166094 1.180372 1.184672 1.211391 1.214344 1.241230 1.265641 1.303618 1.321356 1.344661 1.388773 1.402534 1.429031 1.497568 1.516783 1.541906 1.787469 7.186708 7.429284 22.306073 22.389325 22.449866 22.517227 22.553231 22.556557 22.566766 22.579685 22.587666 22.615217 22.650097 22.660915 22.678084 22.681410 22.690688 22.695703 22.764918 22.775420 22.789272 41.578766 29.115022 15.961617 15.955058 15.956775 15.954599 15.956259 15.954714 15.955206 15.955704 15.953924 15.955507 15.953839 15.956855 15.957442 15.957193 15.955365 15.955212 15.956310 15.954081 15.954097 2.618928 1.312269 1.131833 1.482264 1.318668 0.561656 1.369255 1.470838 1.560022 1.484614 1.618163 1.546873 1.450742 1.507955 1.417725 1.466963 1.482235 1.457941 1.310161 1.149476 1.068040 1.106221 1.254725 1.146903 1.244307 1.321009 1.266601 1.285031 1.327098 1.270681 1.171186 1.643852 1.216603 1.232072 1.275990 1.252761 1.395281 1.313338 1.117431 1.228252 1.188621 1.358317 1.264761 1.336791 1.159792 1.339066 1.343237 1.407551 0.846272 0.814995 0.854817 0.786151 1.120222 1.281237 1.389584 1.526341 1.639155 1.715552 1.464256 1.410060 1.389366 1.499708 1.564933 1.507780 0.361406 0.466221 0.326665 0.431031 0.551908 0.748128 1.506403 0.630572 1.528068 1.128474 1.519121 1.158361 1.229513 1.337782 1.288644 1.143216 1.166743 1.177463 1.161324 1.253224 1.285286 1.202924 1.479288 1.201155 1.496906 1.292395 1.643980 1.430582 1.413791 1.524300 1.337040 1.274484 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2.796451 3.103267 2.856847 2.868906 3.066902 3.161925 2.943331 2.988803 5.287459 3.349206 3.404776 57.404325 57.405462 57.414640 57.409912 57.407144 57.408330 57.405000 57.403536 57.390812 57.396492 57.396056 57.392628 57.389555 57.391071 57.393948 57.397190 57.398521 57.385223 57.383186 105.839851 8.135753078336D+02 PT10409.600S 2018-03-28T13:56:52.000+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 Br Br O 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 0.119877 0.104811 -0.059915 0.064604 -0.513973 -0.386114 -0.425708 0.233797 -0.345571 -0.785956 0.409225 0.325995 -0.367660 -0.382767 -0.307236 -0.387303 -0.258674 -0.262527 -0.282178 -0.263650 -0.246728 -0.248588 0.231726 0.222333 0.231906 0.202910 0.233851 0.216570 0.251465 0.264710 0.255684 0.265087 0.224446 0.267926 0.229269 0.234878 0.229048 0.236512 0.232011 0.235907 0.00000 -9.92894 -9.92033 -9.91913 -9.91807 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-0.50064 -0.11234 0.31054 -0.06954 -0.09843 0.25014 0.85107 -0.45389 1.97448 0.11735 1.25128 -1.04888 -0.72200 -0.02006 -0.14303 0.31539 -0.17104 -0.02890 -0.33116 -0.05522 -0.38307 0.08765 -0.17884 0.08227 -0.17892 -0.19833 -0.18440 -0.23545 0.63744 0.66697 0.52961 -0.42955 0.29116 -0.09176 0.13030 0.03805 0.28694 0.44391 -0.25052 -0.63717 0.66045 -0.02895 0.02854 -0.80213 -0.38396 0.52698 -0.19907 1.37141 0.69614 0.93847 -1.89456 -0.44166 1.72695 0.96628 0.88026 -0.01430 1.20244 -0.20985 -0.52230 0.42767 0.03564 0.36314 0.38297 -0.17795 0.41167 -0.26869 -0.00060 -0.68053 0.46052 0.79338 -0.21750 0.20071 0.17238 0.13962 0.09757 -0.45124 0.04707 0.59229 0.09237 0.07200 0.45363 0.04655 0.09932 1.82721 1.58185 -0.74333 0.00726 -1.01636 -1.55417 -0.78923 -0.72352 -0.76858 -0.00521 1.57735 1.28597 -1.76150 0.83771 0.79665 0.16469 -0.54632 -0.93386 -1.26703 -1.08200 -0.01334 -0.01592 0.18029 -0.06934 -0.09103 -0.01992 0.01364 -0.03518 -0.06437 -0.01947 -0.07948 -0.02952 -0.00745 0.02417 0.04298 -0.01338 0.03948 0.01783 0.00912 -0.06101 0.05199 -0.01253 0.00165 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 H 1S 2S 24 H 1S 2S 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 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 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 H 1S|2S|24 H 1S|2S|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 1.21776 0.76216 1.25601 1.35544 1.01886 0.43937 0.52900 0.24869 0.03156 0.03055 0.01915 1.21859 0.76674 1.35239 0.95256 1.32676 0.53099 0.22575 0.49699 0.03160 0.01454 0.03294 1.13256 0.85902 0.98099 0.88070 1.24878 1.04777 1.06442 0.34894 0.32338 0.21982 1.17436 0.81360 0.71373 0.70948 0.86081 0.85139 0.86824 -0.01385 -0.00611 -0.00840 1.17430 0.81412 0.72073 0.67854 0.89721 0.92559 0.83247 0.11464 0.22331 0.11344 1.17426 0.81420 0.72026 0.64614 0.85240 0.90932 0.90593 0.04589 0.16073 0.15557 1.17428 0.81420 0.72312 0.63200 0.89615 0.92164 0.84397 0.12877 0.18995 0.08015 1.17472 0.81359 0.79135 0.41460 0.85000 0.73573 0.83424 -0.05408 0.12604 0.08023 1.17429 0.81411 0.72615 0.63732 0.89296 0.91043 0.86250 0.12759 0.15483 0.04834 1.17496 0.81357 0.72686 0.97700 0.86494 0.72147 0.77094 0.17587 0.22006 0.23812 1.17442 0.81382 0.75158 0.41446 0.86567 0.91949 0.78379 -0.13750 -0.19902 0.18594 1.17439 0.81381 0.74723 0.47227 0.79475 0.87712 0.90518 0.18750 -0.11106 -0.19751 1.17437 0.81397 0.75168 0.57326 0.91608 0.93632 0.76566 0.00707 0.21701 0.22646 1.17436 0.81397 0.75015 0.55363 0.78837 0.91702 0.91546 0.24042 0.00451 0.23394 1.17436 0.81398 0.75250 0.53620 0.92893 0.91919 0.77132 0.05289 0.13198 0.23438 1.17437 0.81396 0.75089 0.58174 0.77666 0.93494 0.90741 0.20735 0.08151 0.14089 1.17441 0.81411 0.75412 0.53412 0.92045 0.92203 0.76284 0.06786 0.05083 0.24750 1.17441 0.81410 0.75292 0.54769 0.77676 0.92656 0.90397 0.20819 0.09806 0.06143 1.17441 0.81411 0.75350 0.54495 0.91588 0.93048 0.76099 0.01603 0.12714 0.23555 1.17441 0.81409 0.75443 0.54400 0.77575 0.91232 0.91691 0.23409 -0.01234 0.13459 1.17442 0.81415 0.75477 0.54260 0.93463 0.90688 0.76186 0.13610 -0.01465 0.23332 1.17442 0.81414 0.75499 0.54807 0.77495 0.93653 0.89139 0.21247 0.12454 0.01229 0.51413 0.26137 0.51322 0.25439 0.51417 0.25822 0.51344 0.28412 0.51108 0.25660 0.51317 0.27218 0.50895 0.23693 0.50580 0.24144 0.51547 0.23316 0.51813 0.22612 0.51677 0.24947 0.51482 0.21695 0.51633 0.25900 0.51598 0.25231 0.51630 0.25707 0.51529 0.25178 0.51598 0.25564 0.51535 0.25178 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 Br Br O 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 0.091440 0.050160 -0.106385 0.036743 -0.494346 -0.384691 -0.404243 0.233573 -0.348508 -0.683785 0.427360 0.336303 -0.381890 -0.391826 -0.315745 -0.369723 -0.248276 -0.264086 -0.273039 -0.248250 -0.244082 -0.243798 0.224507 0.232390 0.227614 0.202438 0.232323 0.214647 0.254114 0.252759 0.251373 0.255742 0.233767 0.268233 0.224668 0.231713 0.226626 0.232931 0.228377 0.232871 0.00000 1.35937100e-01 -1.31320406e+00 1.47426008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3455 -3.3378 3.7472 5.0301 -141.8832 -143.1337 -149.0494 -5.2369 2.5615 7.8399 2.8056 1.5551 -4.3606 -5.2369 2.5615 7.8399 -199.5650 -194.9989 46.7494 -72.7833 -45.5728 13.3801 -33.1761 -71.1394 25.1005 10.3474 -4304.9774 -3667.7835 -1556.1214 -352.9632 206.7589 -435.2950 66.0323 90.5774 33.4629 -1426.8660 -1052.0924 -916.5684 34.5481 21.3400 -104.6077 0 -835.6789408 3.842E-9 1.046E-5 2.0858762,1.1561433,-3.2420195,-3.8934966,1.9044193,5.8287954 C01 [X(C19H18Br2O1)] 0.1359371 -1.3132041 1.4742601 @ 0.000006832 -0.000004053 -0.000004589 0.000000499 0.000006540 0.000007042 -0.000010712 0.000001844 -0.000012032 -0.000001769 0.000053048 0.000026342 -0.000003921 -0.000013830 -0.000026045 0.000002243 0.000000251 0.000002180 -0.000002197 -0.000003565 -0.000007889 0.000047517 -0.000024854 0.000015712 0.000004629 -0.000009936 0.000000706 -0.000036442 -0.000003035 -0.000036188 -0.000003429 -0.000001894 -0.000000692 0.000012145 -0.000006979 -0.000013910 -0.000019372 -0.000001153 -0.000002084 0.000001838 -0.000003010 0.000007507 0.000011819 -0.000008221 0.000006323 0.000000701 0.000007045 0.000008341 0.000002184 -0.000000286 -0.000001042 -0.000003956 0.000000286 0.000005546 -0.000009986 0.000005252 -0.000003557 -0.000003644 -0.000009393 -0.000000336 0.000000181 0.000008607 0.000006124 -0.000001538 -0.000004462 -0.000003984 0.000000520 0.000007782 0.000005808 0.000007077 -0.000001607 0.000006875 0.000000994 0.000001504 0.000001582 0.000006200 -0.000001214 0.000002989 0.000003611 -0.000002060 -0.000001104 0.000003657 -0.000002690 0.000000085 0.000001847 -0.000001828 0.000001032 0.000002317 -0.000000891 0.000001190 -0.000006406 0.000008730 0.000003430 -0.000000632 -0.000004522 -0.000003378 0.000003771 0.000002235 -0.000001609 -0.000002303 -0.000002119 -0.000000042 -0.000003997 0.000004942 0.000003701 -0.000003421 -0.000000644 0.000001220 0.000001878 0.000003383 0.000001844 -0.000003423 -0.000001981 0.000000256 0.000000194 0.000004672 0.000001440 -0.000005508 -0.000001896 0.000001205 404.01069999999976 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000285838 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.01069999999976 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11552.inp" -scrdir="/scratch/" chk=000285838-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 000285838 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 79 79 16 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 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 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 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 (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| 0.000245 0.000062 0.077758 0.019259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.224756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.4759562621 258 590 258 77 77 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 40 40 40 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 0 404.01069999999976 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301055 0.000000 3.029859 3.356641 0.000000 4.330713 3.906493 2.443710 0.000000 5.126502 3.854354 3.716110 1.579725 0.000000 5.202792 4.170524 4.672241 2.699655 1.544659 0.000000 4.357372 3.349543 4.667895 3.406769 2.606016 1.537721 0.000000 2.922201 2.860898 1.250356 1.567488 2.643896 3.442452 3.452576 0.000000 2.883389 2.970872 3.804796 3.244575 3.187370 2.598469 1.544801 2.722016 0.000000 2.042957 2.066496 2.431032 2.737142 3.176580 3.327170 2.640601 1.569980 1.537350 0.000000 5.393702 4.691127 2.735170 1.562011 2.502622 3.953764 4.807269 2.511104 4.733273 3.964296 0.000000 4.607025 5.092369 3.245347 1.554387 2.596698 3.117488 3.898215 2.512709 3.555041 3.435644 2.569057 0.000000 6.382631 6.074923 3.689630 2.614435 3.575502 4.909453 5.937300 3.658603 5.838420 5.159999 1.414422 2.903724 0.000000 5.898909 6.193026 4.626150 2.575903 2.987553 3.233130 4.362317 3.837775 4.398377 4.627288 3.317626 1.421375 3.289995 0.000000 5.788641 4.400646 3.027798 2.567901 3.051256 4.576412 5.259507 3.020148 5.286766 4.323206 1.420567 3.887999 2.434704 4.657584 0.000000 4.113527 5.511823 3.215797 2.603349 3.865411 4.229590 4.649804 2.830231 3.852774 3.609962 3.484512 1.419071 3.654614 2.433163 4.749806 0.000000 7.524565 7.001579 4.629595 3.910893 4.711426 6.132324 7.184550 4.816390 7.142733 6.350457 2.459076 4.317577 1.415190 4.598684 2.812007 4.985325 0.000000 6.619088 7.394633 5.648218 3.884034 4.365975 4.369625 5.377911 4.963463 5.287824 5.651618 4.566045 2.467805 4.264565 1.410842 5.955676 2.816854 5.470419 0.000000 7.023703 5.606228 4.119370 3.877812 4.324176 5.865434 6.630827 4.348161 6.694791 5.687188 2.463311 5.030954 2.819604 5.657319 1.408918 5.834351 2.437622 6.870142 0.000000 5.086876 6.832152 4.566275 3.903496 5.008083 5.147920 5.608700 4.232258 4.837030 4.849959 4.693531 2.465979 4.558818 2.812694 6.033032 1.414173 5.807565 2.436269 7.023213 0.000000 7.814785 6.812784 4.818059 4.413340 5.023247 6.545988 7.489746 5.105093 7.517945 6.581469 2.853036 5.211908 2.453446 5.639808 2.447817 5.940739 1.410917 6.670900 1.415039 6.935189 0.000000 6.276514 7.678069 5.633267 4.414188 5.219523 5.214231 5.932229 5.130374 5.479786 5.750291 5.147301 2.860966 4.827224 2.450078 6.556686 2.452965 6.032041 1.414181 7.487363 1.411647 7.269702 0.000000 6.160920 4.864652 4.457822 2.160014 1.106144 2.161605 3.516681 3.526415 4.232925 4.255445 2.531557 2.920338 3.284264 2.873386 3.113518 4.318524 4.280043 4.231815 4.148785 5.321888 4.646647 5.296940 0.000000 5.204068 3.234578 3.739916 2.190794 1.106315 2.177420 2.801875 2.789989 3.446126 3.194736 2.764189 3.527848 4.030014 4.067437 2.762235 4.685165 4.970552 5.457235 4.008536 5.932711 4.969915 6.263658 1.757436 0.000000 5.403200 4.999934 4.990266 2.914500 2.187546 1.105597 2.168850 3.790873 2.873848 3.761103 4.227879 2.739066 4.934682 2.543032 5.125044 3.769273 6.237590 3.463000 6.386004 4.438158 6.871404 4.319218 2.564269 3.095502 0.000000 6.220098 4.801865 5.634579 3.587577 2.151461 1.108320 2.157634 4.431409 3.527411 4.303162 4.613332 4.056790 5.516220 3.909247 5.083241 5.255225 6.619904 4.994255 6.260140 6.103394 6.949085 6.000535 2.362748 2.532423 1.770895 0.000000 4.625213 2.799791 4.860056 3.848399 2.900358 2.186105 1.105752 3.735302 2.177024 2.856705 5.058255 4.668584 6.317455 5.213985 5.210029 5.467146 7.448928 6.338528 6.531244 6.544496 7.548607 6.933669 3.804123 2.656022 3.089134 2.479892 0.000000 4.971751 4.246398 5.674107 4.377682 3.536730 2.164234 1.107523 4.464445 2.141973 3.528465 5.814634 4.615355 6.862037 4.873909 6.333874 5.281149 8.139790 5.694307 7.695063 6.040181 8.511713 6.230693 4.309502 3.811182 2.459403 2.469145 1.772415 0.000000 2.822988 3.169263 4.522356 4.315782 4.230357 3.514317 2.163642 3.589340 1.104138 2.133111 5.770842 4.593372 6.899512 5.427971 6.229993 4.711057 8.189215 6.209545 7.628716 5.586142 8.515498 6.281348 5.281215 4.362575 3.783882 4.304692 2.541388 2.363031 0.000000 3.052041 3.948651 3.958238 3.233106 3.435318 2.797962 2.189942 2.923225 1.108744 2.136262 4.778154 3.033857 5.673519 3.792727 5.595214 3.119569 7.050467 4.463711 6.983501 3.899510 7.624406 4.511912 4.358809 3.989965 2.632343 3.806833 3.097585 2.542428 1.775707 0.000000 6.465331 6.595135 4.077692 2.835644 3.866667 4.963516 6.035540 3.952204 5.867641 5.370868 2.179939 2.502161 1.093729 2.647442 3.432854 3.109921 2.169230 3.364818 3.913100 3.746771 3.436187 3.866227 3.570432 4.558148 4.743329 5.621551 6.589198 6.854926 6.930282 5.499414 0.000000 6.546358 6.304835 5.105053 2.770504 2.657695 2.945552 4.330553 4.236773 4.725737 5.014133 3.323729 2.184726 3.344594 1.095071 4.510196 3.431764 4.521052 2.163218 5.439325 3.907409 5.449513 3.433331 2.194475 3.708937 2.396445 3.347683 5.070000 4.835911 5.780392 4.310216 2.911663 0.000000 5.360267 3.478130 2.932593 2.753306 2.958066 4.357684 4.778476 2.816711 4.835682 3.818582 2.185604 4.260976 3.433258 5.138715 1.097118 5.101463 3.908707 6.493378 2.165074 6.467471 3.434760 7.074051 3.291053 2.325164 5.089901 4.840509 4.537281 5.873639 5.676388 5.345552 4.347957 4.984752 0.000000 3.312607 5.063701 2.519692 2.827000 4.232247 4.698265 4.848491 2.451819 3.792790 3.202499 3.623603 2.188556 3.966658 3.435408 4.687609 1.094632 5.203871 3.910735 5.770498 2.161900 5.997514 3.431927 4.845891 4.851787 4.433936 5.777548 5.539641 5.559435 4.531268 3.214527 3.638363 4.352715 4.926644 0.000000 8.351597 8.049874 5.513967 4.786887 5.610762 6.952960 8.072984 5.734419 8.011701 7.276223 3.445711 4.920697 2.174634 5.014869 3.907911 5.468335 1.095986 5.652611 3.434190 6.067677 2.177438 6.160886 5.095544 5.969856 6.932532 7.423251 8.412567 8.980695 9.068214 7.812821 2.486305 4.972374 5.004535 5.763091 0.000000 7.655078 8.268688 6.671293 4.746860 4.987443 4.880954 6.004956 5.944648 6.114242 6.601300 5.328422 3.453909 4.919969 2.171686 6.678941 3.912504 5.998729 1.095784 7.508666 3.433087 7.220099 2.181233 4.669387 6.083969 3.926453 5.305717 6.960882 6.206590 7.019705 5.313179 4.016781 2.479345 7.250505 5.006287 6.068295 0.000000 7.533202 5.782849 4.736778 4.738846 5.025226 6.530633 7.179690 5.023017 7.289850 6.221661 3.451092 6.008472 3.915240 6.671474 2.171404 6.802343 3.433722 7.921337 1.095742 8.038273 2.181639 8.545587 4.899466 4.500127 7.170255 6.845708 6.922036 8.253133 8.150545 7.705009 5.008704 6.406169 2.483616 6.654911 4.344865 8.555054 0.000000 5.156397 7.353357 4.978795 4.774503 5.966314 6.083972 6.368161 4.830629 5.405287 5.342367 5.522524 3.450986 5.370847 3.908206 6.801589 2.172556 6.540834 3.433336 7.757525 1.095597 7.652319 2.178801 6.353635 6.830661 5.398241 7.076806 7.290745 6.762199 6.010699 4.448756 4.581465 5.002905 7.208590 2.473393 6.747096 4.345337 8.747703 0.000000 8.812849 7.753452 5.794225 5.508900 6.070712 7.592143 8.549882 6.162121 8.599381 7.631459 3.948743 6.275793 3.447805 6.642600 3.441898 6.964216 2.181145 7.609856 2.183963 7.900779 1.095709 8.202936 5.635615 5.965608 7.925940 7.937591 8.566045 9.572178 9.586432 8.718601 4.340478 6.418200 4.338672 7.003943 2.514991 8.097841 2.518674 8.581552 0.000000 7.117516 8.712426 6.647436 5.509600 6.278582 6.179801 6.866409 6.189507 6.402150 6.746793 6.201867 3.956437 5.775680 3.444335 7.616856 3.447159 6.896109 2.183900 8.497202 2.181794 8.189165 1.095481 6.314299 7.336035 5.219102 6.913929 7.901720 7.058331 7.125612 5.378743 4.757590 4.337127 8.160649 4.334319 6.899589 2.519631 9.567406 2.517279 9.075364 0.000000 C19H18Br2O 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 0 404.01069999999976 AuxInfo=1/0/N:21,22,17,19,18,20,6,7,13,15,14,16,5,9,11,12,8,4,10,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:40BrBrO1CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7;s1s2s8s9;s4;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2453076 0.1666410 0.1328196 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= 13861 NPrTT= 69121 LenC2= 12898 LenP2D= 41845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 7.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -835.316147731159 -834.871395127532 0.444752603627 -835.388882593576 -0.517487466044 -835.661899697676 -0.273017104099 -835.668524711897 -0.006625014222 -835.678575726614 -0.010051014717 -835.678895221647 -0.000319495033 -835.678977843344 -0.000082621697 -835.678987855175 -0.000010011831 -835.678990665185 -0.000002810009 -835.678991193431 -0.000000528247 -835.678991317986 -0.000000124555 -835.678991332812 -0.000000014826 -835.678991335408 -0.000000002596 -835.678991335542 -0.000000000135 -835.678991335531 0.000000000011 -835.678991336 16 8.135749104351e+02 -5.382073265521e+03 2.007343407488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221842 IEndB= 221842 NGot= 402653184 MDV= 402514805 LenX= 402514805 LenY= 402447800 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652522 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= 860000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.64D+02 5.44D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.23D+02 1.51D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.94D-01 7.36D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.77D-04 1.03D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.18D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.91D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.09D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.313 10.336 263.333 0.091 -9.004 192.812 409.202 48.099 493.800 14.331 -38.625 380.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8068.700S 2018-03-28T14:30:40.000+02:00 -18.77894 -10.02996 -10.01893 -9.95344 -9.93395 -9.92894 -9.92033 -9.91914 -9.91808 -9.91772 -9.91717 -9.91486 -9.91310 -9.91024 -9.90468 -9.90457 -9.90436 -9.90406 -9.90322 -9.90189 -0.98336 -0.80432 -0.79477 -0.77768 -0.75067 -0.72928 -0.72499 -0.68986 -0.68414 -0.67850 -0.67178 -0.65727 -0.60603 -0.59346 -0.56021 -0.55404 -0.54060 -0.53213 -0.51963 -0.48215 -0.47436 -0.45652 -0.44848 -0.43549 -0.42330 -0.41640 -0.40831 -0.40536 -0.40251 -0.39147 -0.38602 -0.38287 -0.37938 -0.37281 -0.37004 -0.36301 -0.35222 -0.34557 -0.33275 -0.33045 -0.31991 -0.31518 -0.31209 -0.30853 -0.30142 -0.29760 -0.29250 -0.28890 -0.27019 -0.25903 -0.24962 -0.24356 -0.23888 -0.23415 -0.22464 -0.22159 -0.21685 -0.11918 -0.09251 -0.05425 -0.05155 -0.03773 -0.03571 -0.03151 0.02070 0.03725 0.04387 0.05840 0.06403 0.07028 0.07674 0.07738 0.08574 0.09612 0.10244 0.10355 0.11334 0.11797 0.12214 0.12348 0.13203 0.13431 0.13582 0.13748 0.14460 0.15351 0.15657 0.16107 0.16596 0.16753 0.16946 0.17829 0.18310 0.19092 0.19569 0.20466 0.21433 0.21676 0.22558 0.22791 0.23507 0.24500 0.24990 0.25793 0.26323 0.26822 0.27436 0.27665 0.28221 0.28832 0.29291 0.30191 0.30557 0.31000 0.31800 0.33036 0.34042 0.34379 0.34657 0.35175 0.35520 0.35836 0.36526 0.36725 0.37093 0.37460 0.38451 0.38682 0.39168 0.39819 0.40588 0.40751 0.41436 0.41922 0.42447 0.42844 0.43026 0.43583 0.43860 0.44894 0.45430 0.46192 0.46648 0.47227 0.47960 0.48294 0.49403 0.49958 0.50146 0.50830 0.51180 0.52551 0.53437 0.54285 0.55563 0.56105 0.57847 0.58311 0.59849 0.60388 0.60962 0.61899 0.62572 0.62890 0.63808 0.64784 0.66583 0.68003 0.69490 0.70421 0.71651 0.74165 0.75874 0.79182 0.81188 0.81702 0.84128 0.88821 0.89428 0.90789 0.91711 0.92672 0.93064 0.94444 0.95432 0.97111 0.97610 0.99635 1.00818 1.02522 1.02946 1.04608 1.04954 1.06030 1.08339 1.11406 1.12504 1.14249 1.14530 1.16608 1.18037 1.18466 1.21137 1.21434 1.24119 1.26564 1.30360 1.32135 1.34462 1.38877 1.40254 1.42905 1.49756 1.51678 1.54191 1.78746 7.18670 7.42929 22.30607 22.38932 22.44986 22.51722 22.55322 22.55655 22.56676 22.57968 22.58766 22.61522 22.65009 22.66091 22.67808 22.68141 22.69068 22.69570 22.76492 22.77541 22.78927 41.57877 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 Br Br O 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 0.091500 0.050151 -0.106385 0.036732 -0.494224 -0.384848 -0.404187 0.233451 -0.348524 -0.683824 0.427504 0.336464 -0.382067 -0.392042 -0.315800 -0.369650 -0.248318 -0.264146 -0.272985 -0.248193 -0.244094 -0.243816 0.224497 0.232396 0.227647 0.202456 0.232336 0.214642 0.254106 0.252771 0.251424 0.255735 0.233820 0.268242 0.224669 0.231746 0.226618 0.232916 0.228400 0.232880 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 Br Br O C C C C C C C C C C C C C C C C C C C 0.091500 0.050151 -0.106385 0.036732 -0.037331 0.045256 0.042792 0.233451 0.158353 -0.683824 0.427504 0.336464 -0.130643 -0.136307 -0.081980 -0.101409 -0.023649 -0.032400 -0.046367 -0.015277 -0.015695 -0.010936 0.00000 8.95129359e-01 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