Gaussian 09 GINC-KIMIK2021 CBGUSER 000178917 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 667.3092000000005 0 1 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17808.inp" -scrdir="/scratch/" chk=000178917.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178917 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 79 79 79 79 35 16 14 14 14 14 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 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 16 17 17 17 17 18 18 19 19 20 21 22 23 23 24 26 26 26 27 27 27 28 20 28 29 30 24 15 11 15 18 14 16 22 30 43 25 30 12 13 14 15 31 32 16 20 19 23 21 22 26 27 24 33 21 34 28 35 25 29 36 25 37 38 39 40 41 42 29 1.9086 1.921 1.9061 1.8974 1.7293 1.2099 1.4734 1.3569 1.3631 1.3049 1.4146 1.3785 1.3674 1.0105 1.3699 1.3123 1.5504 1.5485 1.6138 1.5421 1.0941 1.0924 1.4094 1.391 1.4817 1.3871 1.5297 1.5409 1.5446 1.5456 1.3448 1.0892 1.345 1.0809 1.3975 1.0922 1.3962 1.3944 1.0861 1.4287 1.0965 1.097 1.0955 1.0972 1.0966 1.0971 1.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 14 22 22 30 25 7 7 7 12 12 13 11 11 11 15 15 31 11 11 16 8 8 11 6 6 7 8 8 13 21 21 21 22 22 26 7 7 24 14 14 21 1 1 13 17 17 19 9 9 17 16 16 29 5 5 18 10 10 22 17 17 17 37 37 38 17 17 17 40 40 41 2 2 20 3 3 23 4 4 9 7 7 7 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 15 18 18 16 30 43 43 30 12 13 14 13 14 14 15 31 32 31 32 32 16 20 20 11 19 19 7 12 12 13 23 23 22 26 27 26 27 27 24 33 33 21 34 34 13 28 28 19 35 35 17 25 25 29 36 36 18 25 25 22 24 24 37 38 39 38 39 39 40 41 42 41 42 42 20 29 29 23 28 28 9 10 10 96.2173 120.3574 136.7803 107.5317 108.4311 126.3132 125.2543 104.367 86.6038 121.9718 116.3986 118.2496 120.0197 95.9688 85.9607 115.4236 117.1377 113.4391 114.2866 109.1248 108.9211 131.9306 119.1292 114.6213 126.102 118.9146 134.7229 134.0685 91.1587 112.5966 125.4114 121.9398 110.557 113.3209 106.0591 108.1569 111.4242 107.3096 128.9341 112.2449 117.5523 112.9342 119.1493 124.1285 119.0214 121.5016 119.449 127.872 113.2003 118.2131 123.7797 102.7165 133.4932 118.3688 119.8382 121.7909 124.7554 113.5751 120.9688 112.3944 120.6075 126.9442 111.4459 111.0492 112.1427 107.4289 107.6679 106.8563 111.7272 111.6817 111.2442 107.4589 107.4588 107.0212 120.2848 119.078 120.6373 115.776 123.7479 120.4754 123.8951 124.0167 112.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 18 18 18 11 11 18 18 11 11 15 15 16 16 14 14 30 30 43 43 22 22 43 43 30 30 25 25 7 7 7 13 13 13 14 14 14 7 7 12 12 14 14 7 7 12 12 13 13 11 11 31 31 32 32 11 11 20 20 11 11 16 16 8 8 11 11 8 8 13 13 22 22 26 26 27 27 21 21 26 26 27 27 21 21 21 22 22 22 27 27 27 21 21 21 22 22 22 26 26 26 7 7 33 33 14 14 34 34 1 1 13 13 9 9 17 17 16 16 36 36 5 5 18 18 2 2 20 20 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 11 11 11 11 11 11 15 15 15 15 18 18 18 18 14 14 16 16 22 22 22 22 30 30 30 30 25 25 30 30 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 21 21 21 21 28 28 28 28 25 25 25 25 29 29 29 29 25 25 25 25 29 29 29 29 12 13 14 12 13 14 6 12 6 12 24 33 24 33 11 19 13 23 17 25 17 25 4 10 4 10 22 24 4 9 15 31 32 15 31 32 15 31 32 16 20 16 20 16 20 8 19 8 19 8 19 6 7 6 7 6 7 8 23 8 23 1 28 1 28 21 34 21 34 29 36 29 36 19 35 19 35 19 35 9 25 9 25 9 25 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 5 25 5 25 17 35 17 35 2 29 2 29 10 24 10 24 3 28 3 28 10 22 10 22 3 23 3 23 -1.9297 119.5294 -123.9396 154.0399 -84.5011 32.0299 179.5351 1.937 30.4075 -147.1907 -136.1191 30.5096 7.6413 174.27 3.9791 -168.9906 0.0032 177.4056 -178.8075 0.1492 0.7704 179.7271 179.9078 0.2478 0.3243 -179.3357 0.6406 178.1522 179.8083 -0.5322 1.692 -112.3844 116.9781 -123.0769 122.8467 -7.7908 120.3847 6.3083 -124.3293 131.6542 -49.9913 -123.5066 54.8478 5.3384 -176.3072 -136.1005 37.4127 121.7521 -64.7346 -5.8399 167.6733 -179.4594 -1.8345 -63.4532 114.1717 62.5193 -119.8558 -3.9902 178.5044 177.4112 -0.0941 3.8077 -178.0867 -177.9744 0.1312 62.8837 -138.1241 -109.8135 49.1787 -177.2767 2.1991 -0.1029 179.3729 -111.5355 58.4964 10.0716 -179.8965 127.5401 -62.428 -131.8704 49.5325 103.5224 -75.0747 -14.1911 167.2118 58.8057 178.5406 -61.984 -178.2519 -58.5171 60.9583 -57.9304 61.8045 -178.7201 62.9397 -176.6632 -57.1552 -57.423 62.9741 -177.5179 -175.6468 -55.2497 64.2583 -13.8317 155.9477 -179.8608 -10.0814 154.5452 -15.0528 -3.2306 -172.8287 -1.9316 178.0837 -179.9887 0.0266 -0.4912 -177.8113 178.3134 0.9934 179.9857 0.2622 0.5207 -179.2028 -76.262 100.8589 112.8902 -69.9889 0.086 179.7866 -179.9291 -0.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 21321 NPrTT= 105719 LenC2= 18790 LenP2D= 58134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 3.10D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00234 0.00246 0.00566 0.00754 0.00898 0.01026 0.01239 0.01288 0.01378 0.01524 0.01710 0.01935 0.01990 0.02030 0.02048 0.02105 0.02120 0.02127 0.02192 0.02211 0.02277 0.02353 0.02391 0.02491 0.02697 0.02785 0.03255 0.03741 0.04031 0.04839 0.04879 0.04977 0.05228 0.05361 0.05392 0.05597 0.05637 0.06134 0.06899 0.07206 0.07546 0.08592 0.09871 0.11653 0.12265 0.14967 0.15609 0.15719 0.15848 0.15852 0.15962 0.16001 0.16005 0.16009 0.16014 0.16040 0.16127 0.16829 0.17335 0.17897 0.18078 0.18404 0.18595 0.20816 0.21313 0.22062 0.23090 0.23562 0.23874 0.23975 0.24479 0.24834 0.24861 0.24970 0.24993 0.25003 0.25112 0.25365 0.25629 0.26107 0.26337 0.27499 0.27665 0.27993 0.28222 0.28405 0.29057 0.31302 0.32128 0.33859 0.34006 0.34014 0.34048 0.34075 0.34117 0.34306 0.34375 0.34581 0.34587 0.34971 0.35284 0.35929 0.38493 0.40641 0.41098 0.41660 0.42978 0.44537 0.45348 0.45656 0.45918 0.46425 0.47210 0.47938 0.49429 0.50864 0.52026 0.55170 0.57823 0.61793 0.64057 1.00918 RFO step: Lambda=-8.65644043D-07. 1 2 3 0.00167751 0.00000179 0.00000000 0.00000845 0.00000839 0.00000839 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.68882 3.66728 3.68583 3.63388 3.47622 2.33759 2.88351 2.71127 2.66301 2.51117 2.71254 2.65297 2.62695 1.92609 2.67057 2.51275 2.98146 2.88036 2.93859 2.93138 2.08360 2.07725 2.69801 2.64756 2.77296 2.64669 2.89141 2.91494 2.93731 2.94455 2.57163 2.07256 2.58109 2.07297 2.70439 2.08004 2.68155 2.67065 2.06330 2.77536 2.08848 2.08700 2.08325 2.08986 2.09177 2.08494 2.68804 1.63448 2.12591 2.42455 1.86378 1.88324 2.19958 2.20034 1.83080 1.52281 2.10808 1.95789 2.04247 2.10336 1.75179 1.52378 1.98375 2.02542 1.96205 2.02020 1.92187 1.85921 2.33380 2.08883 1.98252 2.17681 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1.92244 1.85920 2.33393 2.08868 1.98283 2.17673 2.09201 2.32282 2.36164 1.59809 1.96215 2.19236 2.12836 1.85679 1.97464 1.88041 1.91846 1.93068 1.90244 2.25791 1.97818 2.02681 2.08851 2.05521 2.10732 2.08489 2.11025 2.08785 2.22077 2.00532 2.04831 2.13900 1.81517 2.32750 2.05754 2.10740 2.11824 2.10199 2.01018 2.15435 1.93340 2.16461 2.18418 1.91924 1.92288 1.95597 1.89124 1.90026 1.87257 1.95432 1.94586 1.90924 1.90555 1.87814 1.86748 2.10058 2.10245 2.08013 2.03582 2.12381 2.12354 2.11378 2.20745 1.96193 -0.06467 2.03099 -2.19232 2.69789 -1.48964 0.57024 -3.04079 0.06575 0.59977 -2.57687 -2.14862 0.76656 0.39609 -2.97191 0.01367 -2.85848 0.05262 -3.11575 -3.08325 0.00645 0.06545 -3.12804 -3.13210 0.00138 0.00239 3.13587 0.01285 3.10856 3.12434 -0.00862 0.05975 -1.91902 2.10896 -2.09546 2.20895 -0.04626 2.05302 0.07424 -2.18097 2.25216 -0.94804 -2.21599 0.86700 0.09164 -3.10856 -2.32908 0.55745 2.20280 -1.19385 -0.06711 2.81943 3.04171 -0.06348 -1.24276 1.93524 0.98770 -2.11749 -0.09550 3.07174 3.09483 -0.02111 0.09034 -3.07217 -3.11593 0.00475 0.69466 -2.71446 -2.16183 0.71223 -3.09461 0.04281 0.01781 -3.12795 -1.74833 1.24629 0.35981 -2.92876 2.46401 -0.82456 -2.31337 0.89749 1.82594 -1.24638 -0.27583 2.93503 1.03494 3.11839 -1.08120 3.10773 -1.09201 0.99159 -1.05669 1.02676 3.11035 1.01935 -3.12308 -1.06110 -1.00353 1.13722 -3.08399 -3.11484 -0.97408 1.08789 -0.23248 2.70444 3.14075 -0.20551 2.81300 -0.17847 -0.05294 -3.04440 0.00054 3.13402 -3.11983 0.01366 -0.01195 -3.10703 3.06949 -0.02559 3.13696 0.00139 -0.00044 -3.13600 -1.55777 1.53135 1.77869 -1.41538 -0.01880 3.11646 3.13091 -0.01702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000037 0.008452 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.778691e-06 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 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 16 17 17 17 17 18 18 19 19 20 21 22 23 23 24 26 26 26 27 27 27 28 20 28 29 30 24 15 11 15 18 14 16 22 30 43 25 30 12 13 14 15 31 32 16 20 19 23 21 22 26 27 24 33 21 34 28 35 25 29 36 25 37 38 39 40 41 42 29 1.952 1.9406 1.9505 1.923 1.8395 1.237 1.5259 1.4347 1.4092 1.3289 1.4354 1.4039 1.3901 1.0192 1.4132 1.3297 1.5777 1.5242 1.555 1.5512 1.1026 1.0992 1.4277 1.401 1.4674 1.4006 1.5301 1.5425 1.5544 1.5582 1.3608 1.0968 1.3659 1.097 1.4311 1.1007 1.419 1.4132 1.0919 1.4687 1.1052 1.1044 1.1024 1.1059 1.1069 1.1033 1.4225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 15 14 22 22 30 25 7 7 7 12 12 13 11 11 11 15 15 31 11 11 16 8 8 11 6 6 7 8 8 13 21 21 21 22 22 26 7 7 24 14 14 21 1 1 13 17 17 19 9 9 17 16 16 29 5 5 18 10 10 22 17 17 17 37 37 38 17 17 17 40 40 41 2 2 20 3 3 23 4 4 9 7 7 7 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 15 18 18 16 30 43 43 30 12 13 14 13 14 14 15 31 32 31 32 32 16 20 20 11 19 19 7 12 12 13 23 23 22 26 27 26 27 27 24 33 33 21 34 34 13 28 28 19 35 35 17 25 25 29 36 36 18 25 25 22 24 24 37 38 39 38 39 39 40 41 42 41 42 42 20 29 29 23 28 28 9 10 10 93.6487 121.8058 138.9163 106.7866 107.9017 126.0264 126.07 104.8973 87.2508 120.7841 112.1787 117.0249 120.5134 100.3701 87.3064 113.6603 116.0482 112.417 115.7488 110.1149 106.5247 133.7171 119.681 113.5902 124.7218 119.8657 133.0852 135.305 91.5682 112.4255 125.6137 121.9427 106.382 113.1422 107.737 109.9263 110.618 109.0003 129.3637 113.3474 116.1286 119.6603 117.7542 120.749 119.4646 120.9109 119.6139 127.2518 114.8848 117.3585 122.5745 104.0006 133.3387 117.8938 120.7309 121.3748 120.4049 115.1734 123.4675 110.7832 124.0155 125.1438 109.9687 110.1768 112.0732 108.3575 108.8719 107.2847 111.9831 111.4877 109.401 109.1657 107.6042 107.0016 120.3636 120.4392 119.1958 116.6471 121.6939 121.6582 121.1264 126.4603 112.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 18 18 18 11 11 18 18 11 11 15 15 16 16 14 14 30 30 43 43 22 22 43 43 30 30 25 25 7 7 7 13 13 13 14 14 14 7 7 12 12 14 14 7 7 12 12 13 13 11 11 31 31 32 32 11 11 20 20 11 11 16 16 8 8 11 11 8 8 13 13 22 22 26 26 27 27 21 21 26 26 27 27 21 21 21 22 22 22 27 27 27 21 21 21 22 22 22 26 26 26 7 7 33 33 14 14 34 34 1 1 13 13 9 9 17 17 16 16 36 36 5 5 18 18 2 2 20 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 11 11 11 11 11 11 15 15 15 15 18 18 18 18 14 14 16 16 22 22 22 22 30 30 30 30 25 25 30 30 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 21 21 21 21 28 28 28 28 25 25 25 25 29 29 29 29 25 25 25 25 29 29 29 12 13 14 12 13 14 6 12 6 12 24 33 24 33 11 19 13 23 17 25 17 25 4 10 4 10 22 24 4 9 15 31 32 15 31 32 15 31 32 16 20 16 20 16 20 8 19 8 19 8 19 6 7 6 7 6 7 8 23 8 23 1 28 1 28 21 34 21 34 29 36 29 36 19 35 19 35 19 35 9 25 9 25 9 25 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 5 25 5 25 17 35 17 35 2 29 2 29 10 24 10 24 3 28 3 28 10 22 10 22 3 23 3 -3.6703 116.3893 -125.6329 154.4981 -85.4423 32.5355 -174.1276 3.7302 34.6175 -147.5247 -122.9475 44.0895 22.6683 -170.2948 0.741 -163.7788 3.0065 -178.5239 -176.7663 0.2692 3.706 -179.2585 -179.4446 0.1872 0.0829 179.7146 0.7328 178.0954 179.0508 -0.5572 3.3913 -109.9489 120.8482 -120.0243 126.6356 -2.5673 117.6203 4.2801 -124.9228 128.9404 -54.3892 -127.1023 49.5681 5.1799 -178.1498 -133.3021 32.0444 126.3202 -68.3333 -3.7726 161.5738 174.1714 -3.6042 -71.2973 110.9272 56.4363 -121.3392 -5.4176 176.0486 177.3519 -1.182 5.1196 -176.0551 -178.5551 0.2702 39.7088 -155.5981 -123.9081 40.7851 -177.3368 2.4264 0.996 -179.2407 -100.1682 71.397 20.6267 -167.8081 141.1867 -47.248 -132.6328 51.3235 104.5268 -71.5169 -15.8972 168.0591 59.3153 178.6901 -61.9303 178.0788 -62.5465 56.8332 -60.524 58.8508 178.2304 58.3737 -178.9834 -60.8325 -57.5211 65.1218 -176.7273 -178.4963 -55.8534 62.2975 -13.2568 155.0181 180.0048 -11.7202 161.2028 -10.1805 -3.0238 -174.4072 -0.0069 179.5649 -178.8148 0.757 -0.6189 -177.9454 175.9457 -1.3807 179.7534 0.0755 -0.0082 -179.6862 -89.3834 87.6008 101.7831 -81.2328 -1.0362 178.6255 179.3924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 667.3092000000005 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364114 0.000000 5.808737 3.395049 0.000000 10.047269 11.886854 12.135108 0.000000 6.107795 9.107573 10.322784 5.963830 0.000000 4.120238 7.396682 9.083163 8.636617 2.963995 0.000000 3.436410 6.157625 7.237280 7.516030 3.221196 2.369694 0.000000 5.188933 6.091990 5.295693 8.774796 6.280986 5.694614 3.649042 0.000000 8.655963 10.596292 10.538191 2.891981 4.556399 6.969404 5.628572 6.373664 0.000000 7.413613 9.626315 10.238750 2.847482 3.309823 5.807708 4.737306 6.608928 2.222980 0.000000 3.392627 5.575067 6.214760 8.472141 4.546490 3.318034 1.473402 2.462069 6.323766 5.826845 0.000000 3.525203 6.129843 7.172056 9.442806 4.612750 2.537225 2.074604 3.672657 7.283585 6.678690 1.550393 0.000000 2.855494 4.188180 4.699761 9.151775 5.841037 4.511661 2.642921 2.349378 7.182798 6.653741 1.548518 2.659755 0.000000 4.878704 6.502954 6.305052 8.202693 5.083905 4.546893 2.624834 1.304874 5.738379 5.827916 1.613824 2.740747 2.349909 0.000000 3.521795 6.594877 7.994730 8.444437 3.266053 1.209898 1.356887 4.502882 6.565179 5.608578 2.108337 1.542144 3.353635 3.398843 0.000000 4.174463 4.684949 4.115106 9.320552 6.673276 5.685589 3.648959 1.414612 7.194041 7.061894 2.408238 3.627262 1.409369 2.194518 4.483159 0.000000 7.766764 9.752764 9.476312 5.452129 4.289660 5.894216 4.491370 4.553860 2.576174 3.815309 4.752261 5.572540 5.802634 3.805683 5.280602 5.669363 0.000000 4.377116 6.837162 7.669890 6.166338 2.729608 3.236727 1.363087 3.931639 4.369098 3.423421 2.461494 3.367320 3.421500 2.980532 2.528797 4.134181 3.669454 0.000000 6.032061 7.935200 7.708410 7.556562 4.557956 4.679071 3.101100 2.485233 4.864307 5.304062 2.666830 3.412388 3.763401 1.481656 3.740914 3.633708 2.583603 3.093240 0.000000 1.908617 2.889750 4.222870 9.858855 6.542005 4.927650 3.403828 3.642800 8.176641 7.366319 2.685461 3.409520 1.391039 3.736715 3.934833 2.414533 7.047719 4.219843 5.123281 0.000000 6.692007 8.451218 8.045412 6.438727 4.583561 5.424496 3.659460 3.025556 3.694035 4.480045 3.532465 4.528840 4.442166 2.357427 4.558771 4.182130 1.529665 3.117815 1.345007 5.749434 0.000000 7.575741 9.663314 9.704957 4.061724 3.630796 5.763039 4.392681 5.253834 1.378531 2.298569 5.043788 5.941604 6.025634 4.480437 5.290421 6.105475 1.540870 3.233473 3.566883 7.089491 2.523774 0.000000 4.728563 4.189491 2.808763 10.156685 7.961174 6.934966 4.917011 2.489852 8.178033 8.077638 3.738548 4.870165 2.445200 3.529381 5.752435 1.387148 6.804620 5.336569 4.911814 2.820596 5.324589 7.205711 0.000000 5.512568 8.113433 8.972137 5.251069 1.729323 3.509380 2.443479 5.006116 3.567374 2.431218 3.653420 4.291373 4.750920 3.969069 3.201865 5.399702 3.315613 1.344843 3.600396 5.544938 3.362580 2.527562 6.613683 0.000000 6.714446 9.016489 9.512741 3.971461 2.647280 4.911471 3.690661 5.450616 2.167296 1.369888 4.675629 5.507314 5.650119 4.573011 4.571849 6.024701 2.699114 2.413961 3.960149 6.524854 3.229488 1.396226 7.148487 1.428712 0.000000 8.260542 10.578949 10.529334 6.185425 4.037317 5.652498 4.848041 5.386840 3.468456 4.481279 5.198107 5.607421 6.497004 4.420132 5.264120 6.526367 1.544622 4.266542 2.995973 7.751567 2.568360 2.498697 7.775201 3.697596 3.363588 0.000000 9.049278 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21560 0.79916 1.38133 0.94320 1.33733 0.50457 0.17140 0.49498 0.01518 0.01304 0.01916 1.21550 0.79452 1.13056 1.31751 1.20387 0.33115 0.45796 0.40547 0.01084 0.00338 0.01280 1.21476 0.79470 1.14479 1.18860 1.32697 0.33237 0.36367 0.49451 0.01255 0.01426 0.01638 1.21541 0.79253 1.17564 1.36968 1.12573 0.36889 0.51592 0.32036 0.01893 0.02184 0.01645 0.74383 1.22401 0.97500 1.00878 1.09374 0.92842 1.80090 1.78804 1.79949 0.22674 0.22806 0.22751 0.90797 0.74113 0.88236 0.86930 0.61638 0.89206 1.13248 0.85916 0.97769 0.83898 1.12820 1.07587 1.19527 0.34376 0.20819 0.38743 1.15920 0.83080 0.83638 0.69238 1.04619 0.98198 1.09141 0.18354 0.04003 0.25388 1.15979 0.83019 0.89168 0.76358 0.90338 1.12912 0.88640 -0.00404 0.20591 0.21176 1.15913 0.83104 0.83594 0.71744 1.06536 1.05863 1.01613 0.27271 0.27121 0.13340 1.15975 0.83024 0.88880 0.75669 0.90337 1.02175 1.01558 0.03460 0.15378 0.13996 1.17440 0.81369 0.72663 0.60975 0.83146 0.87799 0.83877 -0.00593 -0.02461 0.05289 1.17425 0.81400 0.73147 0.69149 0.94487 0.81865 0.92585 0.25080 0.09548 0.21594 1.17428 0.81377 0.74787 0.37286 0.87424 0.90607 0.84314 -0.02846 -0.23205 0.02182 1.17452 0.81375 0.77043 0.46503 0.88953 0.85598 0.77055 -0.06129 0.11577 0.17433 1.17443 0.81399 0.78787 0.20756 0.83748 0.87022 0.82437 0.12658 0.09896 0.15340 1.17433 0.81375 0.76887 0.34721 0.87537 0.91592 0.82110 0.04658 0.02612 0.19334 1.17432 0.81386 0.72383 0.55179 0.87048 0.87486 0.84871 0.02768 -0.02407 -0.00780 1.17424 0.81399 0.75726 0.39765 0.88855 0.91329 0.84672 0.01193 0.16699 0.20286 1.17432 0.81393 0.74642 0.58430 0.89869 0.86676 0.87222 0.06066 0.16952 0.13930 1.17438 0.81375 0.72649 0.83680 0.90823 0.80381 0.86688 0.16527 -0.02782 0.19611 1.17450 0.81381 0.76229 0.51927 0.89975 0.81592 0.85142 -0.00397 0.14759 0.18300 1.17435 0.81393 0.75298 0.35686 0.81547 0.87676 0.88422 0.04519 0.04442 -0.13615 1.17429 0.81393 0.75157 0.54162 0.87191 0.95819 0.82169 0.04396 0.20851 0.13427 1.17422 0.81384 0.73104 0.71195 0.93981 0.81803 0.87622 0.12905 -0.05418 0.21610 1.17418 0.81387 0.75033 0.43123 0.89586 0.90124 0.85657 0.02407 0.06756 0.04233 1.17422 0.81422 0.72447 0.72466 0.92146 0.91434 0.88812 0.24225 0.18893 0.16773 1.17422 0.81423 0.72376 0.71943 0.91320 0.87024 0.93810 0.20465 0.13511 0.27784 1.17439 0.81389 0.73239 0.72329 0.83979 0.90061 0.83572 0.04948 -0.03599 0.15954 1.17441 0.81392 0.73936 0.69555 0.83703 0.87685 0.85648 0.08113 -0.06448 0.18179 1.17424 0.81430 0.75651 0.52202 0.88220 0.88385 0.82276 0.09639 0.24224 0.05444 0.51106 0.21686 0.51033 0.19093 0.51542 0.23490 0.51710 0.22745 0.51674 0.22175 0.51068 0.19577 0.51392 0.25826 0.51339 0.25390 0.51357 0.24194 0.51389 0.25583 0.51576 0.26946 0.51068 0.22756 0.49193 0.16291 2.6829 -6.1394 4.0505 7.8292 -206.7156 -228.4479 -218.4836 -21.8456 9.1203 4.9466 11.1667 -10.5655 -0.6013 -21.8456 9.1203 4.9466 292.1047 -107.7857 229.9265 61.5543 -88.7821 99.7247 51.7918 -2.6263 44.5537 6.4937 -17926.5819 -4388.6618 -3375.7387 -436.4838 -62.3400 -140.0673 -133.0900 -152.2303 -19.9823 -3539.5485 -3573.2622 -1292.3675 41.6317 -22.0332 -117.4129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.3092000000005 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.414841 0.000000 5.897335 3.430518 0.000000 10.484195 12.220499 12.286829 0.000000 6.430804 9.399601 10.445168 6.365315 0.000000 4.029059 7.360762 9.107839 9.065852 3.212362 0.000000 3.558685 6.256797 7.315421 7.710234 3.238424 2.452200 0.000000 5.270622 6.181690 5.397133 8.682374 6.004986 5.735756 3.595924 0.000000 9.019187 10.864849 10.665820 2.897221 4.701426 7.378410 5.808509 6.282746 0.000000 7.787122 9.919339 10.395482 2.916312 3.654270 6.157335 4.876634 6.506047 2.260529 0.000000 3.468702 5.625941 6.247540 8.655348 4.491395 3.394317 1.525887 2.416177 6.487438 5.972770 0.000000 3.517479 6.148511 7.202993 9.683002 4.531536 2.581577 2.141632 3.692063 7.494672 6.871412 1.577718 0.000000 2.909265 4.242965 4.767171 9.310080 5.835342 4.496201 2.651843 2.379585 7.322325 6.778384 1.524220 2.645337 0.000000 4.930745 6.578193 6.407553 8.230348 4.775434 4.570764 2.556934 1.328856 5.767897 5.807990 1.555033 2.720057 2.365307 0.000000 3.523073 6.627228 8.046941 8.772605 3.332199 1.236998 1.434741 4.507057 6.865922 5.873604 2.159966 1.551222 3.343432 3.374108 0.000000 4.249207 4.755519 4.189254 9.346505 6.561457 5.701564 3.632951 1.435417 7.213178 7.075589 2.366342 3.630053 1.427725 2.219923 4.486888 0.000000 8.095652 10.012956 9.635448 5.470677 4.131147 6.293855 4.695357 4.532023 2.584977 3.851831 4.941429 5.792426 5.975299 3.893449 5.576838 5.743097 0.000000 4.579598 6.999805 7.796822 6.308291 2.787419 3.386011 1.409204 3.885231 4.525281 3.501738 2.565301 3.483311 3.492027 2.958815 2.663132 4.152392 3.873789 0.000000 6.043037 7.972790 7.787618 7.433294 4.019715 4.712430 2.959279 2.477990 4.766605 5.106243 2.616089 3.423160 3.747215 1.467388 3.702534 3.630232 2.595517 2.929378 0.000000 1.952041 2.936301 4.284157 10.113780 6.679153 4.876709 3.451559 3.686833 8.389275 7.581777 2.690311 3.384464 1.401029 3.761314 3.922823 2.445863 7.266562 4.336906 5.112491 0.000000 6.949184 8.657868 8.184694 6.411130 4.341701 5.714001 3.794347 3.003035 3.655047 4.448019 3.677720 4.700013 4.584643 2.449978 4.773461 4.243793 1.530070 3.247523 1.365851 5.922374 0.000000 7.904547 9.907973 9.826866 4.101275 3.656308 6.146363 4.556444 5.150505 1.403892 2.331068 5.190141 6.131045 6.148687 4.483171 5.567923 6.114861 1.542521 3.383859 3.425619 7.280261 2.460042 0.000000 4.814553 4.263421 2.876468 10.187319 7.907978 6.952254 4.926457 2.522578 8.197058 8.112045 3.712775 4.872728 2.473031 3.571166 5.767856 1.400570 6.871685 5.381229 4.928082 2.862726 5.380620 7.219708 0.000000 5.805354 8.345679 9.090006 5.417588 1.839536 3.780414 2.504067 4.835770 3.653577 2.544847 3.706419 4.379315 4.799431 3.821011 3.378287 5.352035 3.324119 1.360848 3.248974 5.689494 3.272635 2.563166 6.603095 0.000000 7.036581 9.264079 9.640945 4.064769 2.799853 5.241434 3.807787 5.320575 2.224508 1.413204 4.789283 5.662982 5.744471 4.516356 4.808514 6.012264 2.719822 2.492627 3.719543 6.701851 3.164944 1.419013 7.157425 1.468656 0.000000 8.554282 10.816429 10.676101 6.246556 3.751479 6.071080 5.037816 5.371560 3.521432 4.536946 5.372522 5.820376 6.647892 4.480970 5.552002 6.592461 1.554356 4.447020 3.020540 7.943761 2.574203 2.535679 7.835781 3.689483 3.394598 0.000000 9.373888 10.962431 10.139204 5.642476 5.648862 7.826168 6.113254 5.216892 2.883321 4.787137 6.167956 7.113798 7.023361 4.907113 7.052850 6.517202 1.558187 5.276196 3.730514 8.337979 2.494335 2.549521 7.459588 4.790751 3.941064 2.533976 0.000000 2.954429 1.940641 2.956842 10.901434 8.021136 6.302142 4.800389 4.242409 9.262406 8.563700 3.935990 4.705810 2.447957 4.703826 5.350216 2.815187 8.208904 5.530380 6.124150 1.431101 6.803171 8.245599 2.476050 6.889658 7.756510 9.027745 9.115564 0.000000 4.276536 2.930272 1.950456 10.925708 8.540306 7.188085 5.384146 3.772262 9.161899 8.789490 4.307873 5.293545 2.817434 4.606170 6.105750 2.410577 8.018610 5.952845 6.025867 2.461179 6.555245 8.202378 1.413247 7.267055 7.940949 8.959376 8.710498 1.422452 0.000000 8.901427 10.822301 10.944889 1.922966 4.649202 7.324908 5.905119 6.952711 1.390121 1.329688 6.824436 7.812443 7.596183 6.388890 6.957923 7.675627 3.735983 4.523603 5.550519 8.495228 4.610555 2.259009 8.640646 3.591528 2.175181 4.542074 4.255231 9.385008 9.438416 0.000000 4.596038 7.091612 7.858650 9.942762 4.609039 3.058672 2.860782 3.872378 7.563256 7.190713 2.258570 1.102591 3.443713 2.830375 2.219566 4.131259 5.591671 4.027766 3.220834 4.340054 4.577021 6.163641 5.394261 4.692396 5.888505 5.399150 6.858754 5.576026 5.992577 8.032278 0.000000 3.046046 5.575388 6.903415 10.643498 5.490662 3.040025 2.964966 4.244444 8.529576 7.818469 2.284876 1.099236 2.778259 3.522388 2.257464 3.861283 6.857874 4.361655 4.426140 3.110718 5.699367 7.182162 4.899968 5.352943 6.664752 6.908960 8.143129 4.341355 5.075933 8.800044 1.804898 0.000000 4.675117 6.601203 7.115339 6.073132 3.782979 4.344431 2.100889 3.542888 4.392524 3.512461 2.798569 4.065575 3.295249 2.969173 3.511677 3.720305 3.967691 1.096751 3.160381 4.111354 3.201846 3.411340 4.792938 2.090296 2.674051 4.879169 5.165638 5.102654 5.376050 4.390115 4.674847 4.849188 0.000000 6.200766 8.490116 8.606684 7.709000 3.422398 4.162197 2.973250 3.398150 5.066567 5.261400 2.890534 3.193993 4.271453 2.203577 3.329309 4.417733 2.866683 3.108733 1.096968 5.564069 2.144989 3.679037 5.772836 3.184591 3.850911 2.708329 4.155331 6.714639 6.778466 5.795762 2.772480 4.257124 3.669947 0.000000 6.987187 8.290615 7.512401 6.379217 5.165803 6.359941 4.177121 2.688035 3.793778 4.654508 3.906024 5.174600 4.461001 2.622313 5.334557 3.871976 2.229362 3.563788 2.111615 5.747636 1.100712 2.853236 4.813499 3.808398 3.549804 3.551239 2.697861 6.435327 6.023836 4.712715 5.197242 6.078879 3.164174 3.097779 0.000000 5.906274 5.119593 2.969392 10.418636 8.576088 7.868776 5.764146 2.804050 8.376048 8.554951 4.531367 5.715424 3.462330 4.056702 6.657133 2.171777 7.018701 6.088163 5.270908 3.954525 5.551124 7.481637 1.091852 7.217627 7.605177 8.055348 7.383493 3.469271 2.190010 8.933493 6.101134 5.807641 5.435357 6.197725 4.860821 0.000000 8.883799 11.044509 10.720676 7.256289 4.542690 6.470565 5.484711 5.330639 4.466906 5.602233 5.551487 5.889224 6.811820 4.515548 5.883627 6.638541 2.193340 5.117334 3.077996 8.160276 2.825523 3.497457 7.850302 4.555621 4.405513 1.105176 2.773561 9.201560 9.043899 5.579209 5.297407 6.935174 5.534208 2.728356 3.789670 7.991480 0.000000 9.488506 11.806176 11.681351 5.898442 4.156385 6.821808 5.937792 6.421492 3.396773 4.593151 6.405781 6.829994 7.681150 5.557517 6.430920 7.638006 2.195426 5.219746 4.106015 8.951202 3.522032 2.801418 8.862421 4.258654 3.712032 1.104394 2.762499 10.041929 9.982021 4.396992 6.414104 7.923298 5.647231 3.780487 4.391996 9.058634 1.791623 0.000000 7.892033 10.404532 10.601396 6.468059 2.773351 5.090841 4.366646 5.373395 3.929411 4.372692 4.885070 5.134686 6.276991 4.285496 4.700630 6.453020 2.217923 3.895917 2.908697 7.500151 2.876673 2.783416 7.779103 3.083216 3.168435 1.102408 3.514731 8.691961 8.791484 4.680079 4.737812 6.224259 4.544829 2.288058 3.936233 8.141464 1.795795 1.777209 0.000000 9.363848 10.660160 9.636997 5.422648 6.215171 8.257493 6.310642 5.096243 2.892274 4.813609 6.303103 7.438189 6.944598 5.025522 7.407139 6.312831 2.222854 5.397183 4.092154 8.203248 2.748347 2.805860 7.102041 5.068640 4.121823 3.516591 1.105906 8.843335 8.339781 4.188071 7.309767 8.419871 5.060303 4.737250 2.493077 6.942323 3.802784 3.782636 4.396539 0.000000 10.258414 11.965116 11.210938 5.312887 5.950103 8.440194 6.897516 6.301816 2.788926 4.893980 7.101669 7.970278 8.026636 5.916137 7.781006 7.587631 2.217385 5.974599 4.659315 9.324550 3.477089 2.859763 8.546388 5.276942 4.262854 2.760599 1.106918 10.142767 9.777891 4.158396 7.684690 9.028589 5.933322 4.923361 3.754799 8.478167 3.088182 2.527829 3.784604 1.803350 0.000000 9.656210 11.157722 10.147911 6.740217 6.209359 8.138098 6.473426 5.142248 3.978263 5.802173 6.305521 7.158982 7.152891 4.915103 7.309742 6.531727 2.188003 5.838890 3.760341 8.518607 2.728466 3.501077 7.438656 5.480374 4.833568 2.780177 1.103304 9.257290 8.762607 5.344095 6.771531 8.152654 5.767740 4.163261 2.967671 7.274284 2.562067 3.126731 3.803819 1.782793 1.776722 0.000000 9.884690 11.586421 11.133335 3.095466 5.592492 8.286924 6.669289 6.733863 1.019242 3.232823 7.215618 8.248746 8.014460 6.333799 7.730143 7.756864 2.874259 5.431269 5.282254 9.131416 4.048334 2.166325 8.672537 4.611714 3.217423 3.799081 2.604659 9.936181 9.715119 2.154001 8.242954 9.291196 5.240240 5.628325 4.099725 8.733208 4.607710 3.527745 4.431695 2.528496 2.251253 3.680804 0.000000 0.1264798 0.0368948 0.0344558 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= 327 327 327 327 327 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 105719 LenC2= 18683 LenP2D= 57591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 3.63D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 326 326 328 328 329 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1575.66199280480 -1575.35433661443 0.307656190367 -1575.79951315339 -0.445176538960 -1576.01842680172 -0.218913648330 -1576.08823775233 -0.069810950610 -1576.10536579358 -0.017128041252 -1576.10686917399 -0.001503380410 -1576.10733388132 -0.000464707327 -1576.10739980152 -0.000065920196 -1576.10740700739 -0.000007205872 -1576.10740787117 -0.000000863780 -1576.10740804167 -0.000000170499 -1576.10740807044 -0.000000028773 -1576.10740807450 -0.000000004056 -1576.10740807504 -0.000000000544 -1576.10740807514 -0.000000000098 -1576.10740807510 0.000000000043 -1576.10740807516 -0.000000000067 -1576.10740808 18 1.536032787948e+03 -9.475277155551e+03 3.460095269175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365424 IEndB= 365424 NGot= 939524096 MDV= 939289895 LenX= 939289895 LenY= 939175210 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. 1.05552846e+00 -2.41542749e+00 1.59358537e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 17 8 7 7 7 7 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 0.000514412 0.016346732 -0.003862288 -0.007390461 0.004566962 -0.006498642 -0.012852908 -0.008076885 -0.006417621 0.008575857 -0.005353612 -0.005649928 0.016006986 0.038036481 0.013855541 0.014999148 0.048451747 -0.001751115 -0.003432580 -0.029190216 -0.023621766 0.005748964 -0.013519142 0.002451225 0.016681608 -0.020747072 0.001595134 0.005276080 0.011470594 -0.020068012 -0.023861059 -0.041672582 0.004813921 -0.010879533 0.008169451 0.012670047 0.010058827 0.016747334 0.001187857 0.007606742 0.028988210 0.020435642 -0.024269448 0.000301115 0.034387661 -0.000786720 0.002060558 -0.002370990 0.005748223 -0.001225616 0.008252013 0.012396349 -0.012865661 -0.015523680 -0.022575446 0.004692111 -0.011858205 0.011881977 0.005172839 0.006027304 0.025824639 0.000733235 -0.012439842 -0.016419514 -0.007533899 0.014876635 0.005050099 -0.009767895 0.006809534 -0.015064517 -0.015233638 -0.002994977 -0.011829184 -0.001093312 0.004456315 -0.002193812 0.005070564 0.002439988 0.003239365 -0.005474315 -0.006148170 -0.018710516 -0.000226245 -0.011752252 0.001770770 -0.004258868 0.002907691 0.013162094 -0.000423991 -0.015098075 0.002573821 -0.001407797 0.004407795 -0.006065071 -0.000561675 0.000031068 0.002128067 -0.001943992 -0.004630937 0.004553421 0.006509973 0.006434469 -0.002809763 -0.004193956 -0.002630500 -0.000615552 -0.003985724 0.000984047 -0.002180992 -0.003646069 0.004895572 0.004564877 -0.000573316 -0.001802755 -0.002415290 0.005428799 -0.001537024 -0.003067457 -0.004514494 -0.003808330 0.007360790 0.000877129 0.001192182 -0.002114565 0.000686392 0.003330821 0.003811271 -0.006820254 0.002022647 0.048451747 0.012333786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1576.14355696842 -1576.14364466795 -0.000087699530 -1576.14364145734 0.000003210608 -1576.14364575176 -0.000004294428 -1576.14364596911 -0.000000217346 -1576.14364602234 -0.000000053227 -1576.14364602974 -0.000000007398 -1576.14364603035 -0.000000000613 -1576.14364603048 -0.000000000135 -1576.14364603041 0.000000000072 -1576.14364603 10 1.534269137426e+03 -9.398614318981e+03 3.422887958429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365424 IEndB= 365424 NGot= 939524096 MDV= 939289895 LenX= 939289895 LenY= 939175210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.566351 22.570384 22.602842 22.621559 22.630745 22.663314 22.674753 22.679395 22.695121 22.703155 22.714847 22.781765 31.442319 31.490713 31.536139 31.539429 41.536808 217.787015 137.016790 29.116441 22.043993 22.044606 22.045848 22.046140 15.956825 15.956682 15.957137 15.956081 15.956991 15.957052 15.953108 15.955457 15.955915 15.959157 15.952203 15.954882 15.954128 15.951821 15.953014 15.954495 15.954334 15.953510 15.956028 15.955776 21.398424 20.479627 20.496888 20.498060 2.501955 1.794844 1.849627 1.932062 2.045516 1.297029 1.751064 1.080129 1.524392 0.941814 0.976731 0.794054 2.006748 1.477825 1.632867 1.733542 1.574750 1.703251 1.668414 1.370844 1.561470 1.558614 1.663091 1.593142 1.550670 1.609622 1.552140 1.423933 1.221363 1.431624 1.531544 1.336527 1.429554 1.302621 1.354096 1.346673 1.239823 1.335161 1.429562 1.363993 1.166646 1.315604 1.240476 1.261433 1.404564 1.268285 1.474756 1.271461 1.679209 1.269913 1.221719 1.475639 1.228973 1.497006 1.478864 1.385050 1.272590 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2.142148 1.973595 1.893729 1.684867 1.836984 1.859025 1.800374 1.793547 1.645637 2.172689 1.850253 1.983472 1.761109 1.379933 1.482238 1.483734 2.086133 1.985410 2.053908 1.774696 1.744221 1.609488 1.841415 1.848109 2.128888 1.778104 1.886326 2.724748 2.376711 2.114198 2.231419 2.335514 2.133762 2.263515 2.154368 3.010523 2.229388 2.350062 2.612495 2.171272 2.324391 2.071018 2.063223 2.084471 2.211166 2.052042 2.593335 2.551997 2.299844 2.237752 2.445698 2.535076 2.506523 2.203416 2.271126 2.424972 2.346733 2.371731 2.464325 2.283612 2.809459 2.592828 2.389019 2.701208 2.711686 2.716817 2.600665 2.894400 2.787475 2.679958 3.095394 2.848511 2.891759 2.813666 2.825423 3.024454 2.947425 2.885336 2.815292 2.813261 2.849501 2.748336 2.958291 2.803927 2.927824 2.868653 2.756495 2.963523 2.883274 2.826891 2.833111 2.942721 3.649256 2.991437 3.196398 2.956822 3.112918 3.051954 3.289566 3.176164 3.420424 3.452265 4.131715 4.151802 3.818092 5.139304 16.561436 16.517986 16.510517 3.314476 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3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21700 0.79449 1.38441 0.92269 1.34322 0.51395 0.16922 0.51032 0.01478 0.01284 0.01939 1.21637 0.79302 1.10660 1.32061 1.21763 0.31648 0.46085 0.42004 0.01020 0.00305 0.01305 1.21593 0.78988 1.14036 1.18456 1.32525 0.34010 0.37175 0.50501 0.01296 0.01379 0.01691 1.21655 0.79061 1.16565 1.35642 1.14018 0.36919 0.51096 0.33529 0.01800 0.02119 0.01593 0.74385 1.22398 0.97522 1.00929 1.09244 0.93568 1.80102 1.79042 1.79554 0.22719 0.22843 0.22813 0.90396 0.76419 0.82803 0.91022 0.72788 0.84296 1.13255 0.85910 0.98234 0.85160 1.12426 1.06176 1.18445 0.36393 0.20798 0.38919 1.15937 0.83080 0.83307 0.74950 1.02163 0.94314 1.07352 0.20372 0.09952 0.27383 1.15986 0.83015 0.89294 0.78903 0.90207 1.12348 0.86347 0.03816 0.21078 0.22324 1.15919 0.83103 0.83405 0.74058 1.05714 1.04756 1.00757 0.28890 0.27762 0.14995 1.15984 0.83021 0.89117 0.78397 0.88484 1.01373 1.00276 0.06154 0.16663 0.15923 1.17442 0.81367 0.72922 0.62183 0.83394 0.88047 0.82980 0.00624 -0.03250 0.06735 1.17431 0.81402 0.73194 0.69913 0.94285 0.80338 0.91780 0.25307 0.09282 0.19959 1.17429 0.81381 0.74798 0.38520 0.87886 0.90267 0.83849 -0.05859 -0.25521 0.04721 1.17448 0.81377 0.77023 0.44670 0.90356 0.86386 0.76715 -0.04865 0.07149 0.16396 1.17461 0.81399 0.79299 0.24125 0.80516 0.85492 0.79576 0.13189 0.07442 0.14778 1.17439 0.81377 0.76710 0.38423 0.86281 0.90894 0.81177 0.06039 0.01022 0.18764 1.17434 0.81386 0.72340 0.56033 0.86756 0.87311 0.84350 0.03726 -0.03763 0.01855 1.17434 0.81406 0.75816 0.43087 0.87748 0.88256 0.84349 0.01830 0.19289 0.18878 1.17434 0.81392 0.74674 0.58036 0.89562 0.89767 0.83244 0.03725 0.15321 0.18157 1.17447 0.81378 0.72721 0.84618 0.89823 0.78253 0.85420 0.14741 -0.00297 0.20164 1.17452 0.81386 0.76045 0.53584 0.89757 0.85738 0.79832 0.00483 0.12465 0.19983 1.17443 0.81394 0.75599 0.37198 0.79948 0.86330 0.87853 0.04612 0.03570 -0.12282 1.17433 0.81397 0.75135 0.55746 0.86531 0.95694 0.81001 0.04251 0.19561 0.15080 1.17442 0.81386 0.73248 0.72705 0.92086 0.79286 0.82610 0.09365 0.02045 0.14947 1.17427 0.81400 0.74534 0.47373 0.88388 0.88115 0.84091 0.05962 0.03760 0.04591 1.17424 0.81423 0.72362 0.72984 0.91773 0.91439 0.87871 0.23128 0.18342 0.16621 1.17425 0.81425 0.72260 0.73252 0.90935 0.86299 0.93449 0.20623 0.13809 0.27243 1.17445 0.81395 0.73241 0.73437 0.82171 0.88870 0.82938 0.06842 -0.02718 0.17529 1.17450 0.81395 0.74122 0.70495 0.82772 0.85757 0.84248 0.08024 -0.05886 0.18804 1.17432 0.81433 0.75788 0.51769 0.87245 0.86980 0.80843 0.09879 0.22485 0.06059 0.50706 0.22159 0.50720 0.19590 0.50907 0.23069 0.51255 0.23333 0.51131 0.22892 0.50750 0.20286 0.50956 0.26466 0.51021 0.26570 0.50909 0.25043 0.50992 0.26274 0.51121 0.27870 0.50839 0.23445 0.48693 0.16624 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 Br Br Br Br Cl O N N N N 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 0.097701 0.122100 0.083484 0.060011 -0.028443 -0.157150 -0.188108 -0.033174 -0.393599 0.046094 0.075560 -0.628912 0.525291 0.073460 0.167228 0.018725 0.125731 -0.180933 -0.313115 -0.442684 -0.167245 0.383335 -0.318290 -0.251191 0.043597 -0.733670 -0.767187 -0.211487 -0.171803 -0.199122 0.271345 0.296900 0.260242 0.254119 0.259774 0.289642 0.225777 0.224099 0.240480 0.227344 0.210089 0.257153 0.346833 0.00000 1.10306195e+00 -2.57738828e+00 1.52561161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8037 -6.5511 3.8777 8.1126 -206.6777 -229.6424 -218.3268 -23.3162 8.2744 4.7238 11.5379 -11.4267 -0.1112 -23.3162 8.2744 4.7238 314.6610 -119.6189 203.9361 75.2834 -92.0247 88.3310 57.3593 -1.5180 40.6281 8.3275 -18733.5658 -4617.2517 -3301.9717 -367.0099 -73.9142 16.1020 -251.1476 -185.7293 -129.5005 -3697.1119 -3686.7634 -1296.1309 9.3077 -31.4951 -70.5870 0 -1576.143646 8.281E-9 8.934E-5 8.57815,-8.4954885,-0.0826615,-17.3349962,6.1517768,3.5120186 C01 [X(C20H13Br4Cl1N4O1)] 1.103062 -2.5773883 1.5256116 @ 0.000001951 0.000020395 -0.000018963 0.000051654 0.000013894 0.000009355 -0.000010919 -0.000004605 -0.000013316 0.000024974 -0.000017443 -0.000010807 -0.000033680 -0.000058030 -0.000052823 0.000019036 -0.000164242 0.000064163 0.000041464 -0.000230135 0.000453873 0.000022101 -0.000240717 0.000008485 -0.000014273 -0.000089139 -0.000108467 0.000029779 -0.000131068 0.000018593 0.000123545 0.000089677 -0.000356073 0.000108004 0.000140406 0.000266576 0.000047378 0.000025423 0.000047313 0.000110404 0.000267753 -0.000026303 -0.000173192 0.000142899 -0.000193224 -0.000131577 0.000016045 -0.000042197 0.000040396 -0.000003768 0.000085929 -0.000107553 0.000056464 -0.000114297 -0.000002203 -0.000055281 -0.000011967 -0.000044771 -0.000090847 0.000015283 -0.000011254 -0.000066514 -0.000004781 -0.000059416 0.000140679 -0.000058900 0.000043693 -0.000007387 0.000014370 0.000047915 0.000023083 0.000004389 -0.000014694 0.000056740 0.000084191 -0.000019466 -0.000009449 -0.000005462 0.000037552 0.000009449 -0.000032993 -0.000106181 -0.000026051 -0.000038986 0.000061277 0.000095050 0.000029426 0.000004473 0.000172755 0.000102219 -0.000027000 -0.000044289 -0.000017766 0.000010531 0.000000316 -0.000051893 0.000003821 -0.000001013 -0.000004241 -0.000000479 -0.000024318 -0.000005102 -0.000004014 0.000011102 0.000014640 -0.000020746 0.000009523 -0.000016698 -0.000003188 -0.000005098 -0.000009556 -0.000001743 -0.000009819 -0.000009452 0.000004976 -0.000008983 0.000017227 -0.000002052 0.000011879 0.000000929 -0.000026625 -0.000011841 0.000003765 0.000001522 -0.000004775 -0.000001873 -0.000021421 0.000001279 -0.000034586 667.3092000000005 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178917 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H13Br4ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 667.3092000000005 0 1 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18632.inp" -scrdir="/scratch/" chk=000178917-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 000178917 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 79 79 79 79 35 16 14 14 14 14 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 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000429 0.000106 0.053497 0.012773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2865.3135816219 338 764 338 107 107 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 43 43 43 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 0 667.3092000000005 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.414841 0.000000 5.897335 3.430518 0.000000 10.484196 12.220499 12.286830 0.000000 6.430805 9.399601 10.445168 6.365315 0.000000 4.029059 7.360762 9.107839 9.065853 3.212362 0.000000 3.558686 6.256798 7.315422 7.710234 3.238423 2.452200 0.000000 5.270622 6.181690 5.397133 8.682374 6.004986 5.735756 3.595924 0.000000 9.019188 10.864849 10.665820 2.897222 4.701426 7.378411 5.808510 6.282746 0.000000 7.787122 9.919339 10.395482 2.916312 3.654269 6.157335 4.876633 6.506047 2.260529 0.000000 3.468703 5.625941 6.247540 8.655348 4.491395 3.394317 1.525887 2.416177 6.487438 5.972769 0.000000 3.517479 6.148510 7.202993 9.683003 4.531536 2.581577 2.141632 3.692063 7.494672 6.871412 1.577718 0.000000 2.909266 4.242965 4.767171 9.310080 5.835342 4.496201 2.651843 2.379585 7.322325 6.778384 1.524220 2.645337 0.000000 4.930745 6.578193 6.407553 8.230349 4.775434 4.570764 2.556934 1.328856 5.767897 5.807990 1.555033 2.720057 2.365307 0.000000 3.523074 6.627228 8.046941 8.772605 3.332198 1.236998 1.434740 4.507057 6.865922 5.873604 2.159966 1.551222 3.343432 3.374108 0.000000 4.249208 4.755520 4.189254 9.346505 6.561457 5.701564 3.632952 1.435416 7.213178 7.075588 2.366342 3.630053 1.427725 2.219923 4.486889 0.000000 8.095653 10.012956 9.635448 5.470678 4.131147 6.293855 4.695357 4.532024 2.584976 3.851830 4.941429 5.792426 5.975299 3.893450 5.576838 5.743097 0.000000 4.579599 6.999806 7.796822 6.308292 2.787418 3.386011 1.409204 3.885231 4.525281 3.501738 2.565301 3.483311 3.492027 2.958815 2.663131 4.152393 3.873789 0.000000 6.043037 7.972790 7.787618 7.433294 4.019715 4.712430 2.959278 2.477990 4.766605 5.106243 2.616089 3.423161 3.747215 1.467388 3.702534 3.630231 2.595518 2.929378 0.000000 1.952041 2.936301 4.284158 10.113780 6.679153 4.876709 3.451559 3.686832 8.389275 7.581776 2.690310 3.384463 1.401028 3.761313 3.922822 2.445863 7.266562 4.336906 5.112490 0.000000 6.949185 8.657868 8.184694 6.411131 4.341702 5.714001 3.794347 3.003035 3.655047 4.448019 3.677720 4.700014 4.584643 2.449978 4.773461 4.243793 1.530070 3.247523 1.365851 5.922374 0.000000 7.904548 9.907973 9.826866 4.101275 3.656308 6.146363 4.556444 5.150506 1.403891 2.331067 5.190141 6.131045 6.148688 4.483171 5.567923 6.114861 1.542520 3.383859 3.425619 7.280261 2.460042 0.000000 4.814553 4.263421 2.876468 10.187319 7.907978 6.952254 4.926458 2.522578 8.197057 8.112044 3.712775 4.872728 2.473031 3.571166 5.767856 1.400570 6.871685 5.381230 4.928081 2.862726 5.380620 7.219708 0.000000 5.805355 8.345679 9.090006 5.417588 1.839536 3.780414 2.504067 4.835769 3.653578 2.544847 3.706419 4.379314 4.799430 3.821010 3.378287 5.352035 3.324118 1.360848 3.248973 5.689493 3.272635 2.563166 6.603094 0.000000 7.036581 9.264080 9.640945 4.064769 2.799853 5.241435 3.807787 5.320575 2.224508 1.413204 4.789283 5.662982 5.744471 4.516356 4.808514 6.012264 2.719821 2.492628 3.719543 6.701851 3.164944 1.419013 7.157425 1.468656 0.000000 8.554283 10.816429 10.676101 6.246555 3.751480 6.071080 5.037816 5.371560 3.521432 4.536945 5.372523 5.820377 6.647892 4.480970 5.552002 6.592461 1.554355 4.447019 3.020540 7.943761 2.574203 2.535679 7.835781 3.689482 3.394598 0.000000 9.373889 10.962431 10.139204 5.642476 5.648862 7.826168 6.113254 5.216892 2.883321 4.787137 6.167956 7.113799 7.023361 4.907113 7.052850 6.517202 1.558188 5.276196 3.730515 8.337979 2.494335 2.549521 7.459588 4.790750 3.941064 2.533976 0.000000 2.954429 1.940641 2.956841 10.901434 8.021135 6.302142 4.800390 4.242409 9.262406 8.563699 3.935990 4.705810 2.447957 4.703826 5.350217 2.815187 8.208904 5.530380 6.124150 1.431101 6.803170 8.245599 2.476049 6.889657 7.756510 9.027745 9.115564 0.000000 4.276536 2.930272 1.950456 10.925709 8.540307 7.188085 5.384147 3.772261 9.161899 8.789490 4.307873 5.293544 2.817434 4.606169 6.105750 2.410577 8.018610 5.952846 6.025866 2.461179 6.555246 8.202379 1.413247 7.267055 7.940949 8.959376 8.710498 1.422451 0.000000 8.901428 10.822301 10.944889 1.922966 4.649202 7.324908 5.905119 6.952711 1.390121 1.329687 6.824436 7.812443 7.596183 6.388889 6.957923 7.675627 3.735982 4.523603 5.550519 8.495227 4.610555 2.259009 8.640646 3.591528 2.175180 4.542074 4.255231 9.385008 9.438416 0.000000 4.596039 7.091612 7.858650 9.942762 4.609040 3.058672 2.860782 3.872378 7.563257 7.190713 2.258570 1.102592 3.443714 2.830376 2.219567 4.131259 5.591671 4.027766 3.220834 4.340054 4.577021 6.163641 5.394261 4.692397 5.888505 5.399151 6.858754 5.576026 5.992577 8.032278 0.000000 3.046047 5.575388 6.903415 10.643499 5.490663 3.040025 2.964967 4.244444 8.529577 7.818470 2.284877 1.099236 2.778260 3.522388 2.257465 3.861283 6.857874 4.361655 4.426140 3.110718 5.699368 7.182163 4.899968 5.352943 6.664753 6.908961 8.143130 4.341356 5.075933 8.800044 1.804898 0.000000 4.675118 6.601204 7.115340 6.073132 3.782978 4.344431 2.100890 3.542888 4.392524 3.512460 2.798569 4.065575 3.295249 2.969173 3.511677 3.720305 3.967690 1.096752 3.160381 4.111354 3.201846 3.411340 4.792938 2.090296 2.674051 4.879169 5.165637 5.102655 5.376050 4.390115 4.674848 4.849189 0.000000 6.200766 8.490116 8.606684 7.709000 3.422398 4.162197 2.973250 3.398150 5.066567 5.261400 2.890534 3.193993 4.271453 2.203578 3.329309 4.417733 2.866683 3.108733 1.096968 5.564069 2.144990 3.679037 5.772836 3.184590 3.850911 2.708329 4.155332 6.714639 6.778466 5.795762 2.772479 4.257124 3.669947 0.000000 6.987188 8.290615 7.512401 6.379218 5.165804 6.359941 4.177122 2.688035 3.793779 4.654508 3.906024 5.174600 4.461001 2.622313 5.334557 3.871975 2.229363 3.563789 2.111614 5.747636 1.100712 2.853237 4.813499 3.808398 3.549805 3.551239 2.697861 6.435326 6.023836 4.712715 5.197242 6.078879 3.164174 3.097779 0.000000 5.906275 5.119594 2.969392 10.418636 8.576088 7.868776 5.764146 2.804050 8.376047 8.554950 4.531367 5.715424 3.462331 4.056702 6.657133 2.171777 7.018701 6.088163 5.270908 3.954526 5.551123 7.481637 1.091852 7.217627 7.605177 8.055348 7.383493 3.469271 2.190010 8.933492 6.101134 5.807641 5.435357 6.197725 4.860820 0.000000 8.883800 11.044509 10.720677 7.256290 4.542690 6.470565 5.484711 5.330639 4.466907 5.602233 5.551487 5.889225 6.811821 4.515548 5.883627 6.638541 2.193341 5.117333 3.077996 8.160275 2.825523 3.497457 7.850302 4.555621 4.405513 1.105176 2.773562 9.201560 9.043899 5.579209 5.297406 6.935174 5.534208 2.728356 3.789670 7.991480 0.000000 9.488507 11.806176 11.681351 5.898442 4.156385 6.821809 5.937792 6.421492 3.396773 4.593150 6.405782 6.829995 7.681150 5.557517 6.430920 7.638006 2.195425 5.219745 4.106016 8.951202 3.522032 2.801417 8.862421 4.258654 3.712032 1.104394 2.762499 10.041929 9.982021 4.396992 6.414105 7.923299 5.647231 3.780488 4.391996 9.058634 1.791624 0.000000 7.892033 10.404532 10.601396 6.468059 2.773351 5.090840 4.366645 5.373395 3.929411 4.372692 4.885069 5.134686 6.276991 4.285496 4.700629 6.453020 2.217923 3.895916 2.908697 7.500150 2.876673 2.783416 7.779103 3.083215 3.168434 1.102408 3.514732 8.691961 8.791484 4.680078 4.737812 6.224259 4.544828 2.288058 3.936233 8.141464 1.795795 1.777210 0.000000 9.363849 10.660160 9.636998 5.422648 6.215171 8.257493 6.310643 5.096244 2.892274 4.813608 6.303103 7.438189 6.944598 5.025522 7.407139 6.312831 2.222855 5.397183 4.092154 8.203248 2.748347 2.805859 7.102041 5.068639 4.121822 3.516591 1.105906 8.843334 8.339781 4.188071 7.309768 8.419872 5.060302 4.737250 2.493078 6.942323 3.802784 3.782636 4.396539 0.000000 10.258414 11.965115 11.210938 5.312887 5.950103 8.440194 6.897516 6.301816 2.788925 4.893980 7.101669 7.970278 8.026636 5.916137 7.781006 7.587631 2.217386 5.974599 4.659315 9.324550 3.477089 2.859763 8.546388 5.276941 4.262854 2.760599 1.106918 10.142767 9.777891 4.158396 7.684690 9.028589 5.933322 4.923361 3.754799 8.478166 3.088182 2.527829 3.784605 1.803350 0.000000 9.656210 11.157722 10.147911 6.740218 6.209360 8.138098 6.473426 5.142249 3.978263 5.802173 6.305521 7.158982 7.152891 4.915103 7.309742 6.531727 2.188004 5.838889 3.760341 8.518607 2.728466 3.501077 7.438656 5.480374 4.833568 2.780177 1.103305 9.257290 8.762606 5.344095 6.771531 8.152655 5.767739 4.163261 2.967671 7.274283 2.562068 3.126731 3.803819 1.782794 1.776722 0.000000 9.884691 11.586421 11.133335 3.095466 5.592492 8.286924 6.669289 6.733863 1.019241 3.232823 7.215618 8.248746 8.014461 6.333799 7.730143 7.756864 2.874259 5.431269 5.282254 9.131416 4.048334 2.166324 8.672537 4.611714 3.217423 3.799081 2.604659 9.936181 9.715119 2.154000 8.242954 9.291197 5.240239 5.628325 4.099726 8.733208 4.607710 3.527745 4.431695 2.528496 2.251254 3.680805 0.000000 C20H13Br4ClN4O 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 0 667.3092000000005 AuxInfo=1/0/N:26,27,19,21,23,12,18,29,24,16,14,15,13,28,20,25,22,30,17,11,3,2,1,4,5,8,10,9,7,6/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,30.1/rA:43BrBrBrBrClO1NN2NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s7;s11;s11;s8s11;s6s7s12;s8s13;;s7;s14;s1s13;s17s19;s9s17;s16;s5s18;s10s22s24;s17;s17;s2s20;s3s23s28;s4s9s10;s12;s12;s18;s19;s21;s23;s26;s26;s26;s27;s27;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1264798 0.0368948 0.0344558 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= 21321 NPrTT= 105719 LenC2= 18683 LenP2D= 57591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 3.63D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 328 329 329 330 330 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1575.72952913258 -1575.16854033821 0.560988794367 -1575.72706640968 -0.558526071468 -1576.08058298289 -0.353516573218 -1576.11416096511 -0.033577982217 -1576.14083677571 -0.026675810597 -1576.14303372973 -0.002196954018 -1576.14354567581 -0.000511946084 -1576.14364933513 -0.000103659320 -1576.14365695887 -0.000007623736 -1576.14365844764 -0.000001488777 -1576.14365891326 -0.000000465619 -1576.14365901383 -0.000000100572 -1576.14365903121 -0.000000017373 -1576.14365903267 -0.000000001459 -1576.14365903290 -0.000000000238 -1576.14365903297 -0.000000000063 -1576.14365903295 0.000000000017 -1576.14365903 18 1.534269113298e+03 -9.398614177129e+03 3.422887823176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365968 IEndB= 365968 NGot= 939524096 MDV= 939289351 LenX= 939289351 LenY= 939174666 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523324 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= 780000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 131 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.11D+03 1.37D+01. AX will form 131 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.45D+02 2.14D+00. 129 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.74D+00 1.81D-01. 129 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.18D-03 5.27D-03. 120 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.07D-06 5.74D-05. 33 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.56D-10 9.10D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.98D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 674 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.466 5.024 319.846 21.722 -16.109 257.891 795.265 20.567 666.696 60.646 -67.642 483.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12784S 2017-09-12T21:03:32.000+02:00 -100.70996 -18.77179 -14.09128 -14.06910 -14.03042 -14.02003 -10.02950 -10.02098 -10.00445 -10.00213 -9.99944 -9.99816 -9.98269 -9.98137 -9.98066 -9.97237 -9.97165 -9.97148 -9.96248 -9.95746 -9.94671 -9.94629 -9.94490 -9.94151 -9.92662 -9.91086 -9.18880 -7.01437 -7.00144 -7.00021 -0.98335 -0.97561 -0.92884 -0.90081 -0.84363 -0.84263 -0.81167 -0.79363 -0.79045 -0.78284 -0.77362 -0.75778 -0.75105 -0.73102 -0.71420 -0.70234 -0.68529 -0.66642 -0.65642 -0.65178 -0.61533 -0.60508 -0.58620 -0.57544 -0.56641 -0.56157 -0.53640 -0.51706 -0.50389 -0.49512 -0.48161 -0.47394 -0.46764 -0.45786 -0.44481 -0.44002 -0.43445 -0.42656 -0.42466 -0.41937 -0.41470 -0.41264 -0.40688 -0.39762 -0.38589 -0.38131 -0.37525 -0.37397 -0.37388 -0.36810 -0.36641 -0.35857 -0.35490 -0.34821 -0.34176 -0.33437 -0.33167 -0.32053 -0.31749 -0.29927 -0.29538 -0.29213 -0.28715 -0.28366 -0.28086 -0.27877 -0.27506 -0.27083 -0.26032 -0.25143 -0.24838 -0.24648 -0.24559 -0.23265 -0.22935 -0.22158 -0.20946 -0.12414 -0.10113 -0.08842 -0.07694 -0.06918 -0.06406 -0.05515 -0.04891 -0.04013 -0.03848 -0.03297 -0.02725 0.00758 0.01453 0.02226 0.03310 0.03508 0.04085 0.04221 0.04332 0.04938 0.05430 0.05770 0.05848 0.06384 0.06548 0.07045 0.07584 0.07984 0.08203 0.08734 0.08915 0.10056 0.11102 0.11334 0.11812 0.12171 0.12477 0.12822 0.13533 0.13765 0.14369 0.15031 0.15626 0.16642 0.16941 0.17288 0.17515 0.17829 0.18504 0.19309 0.19341 0.20466 0.21179 0.22128 0.22391 0.22921 0.23291 0.23696 0.24274 0.24952 0.25847 0.26082 0.26552 0.27265 0.27490 0.28267 0.29079 0.29278 0.29638 0.30297 0.30734 0.31201 0.31536 0.32032 0.32337 0.32993 0.33226 0.33739 0.33996 0.34421 0.34716 0.35022 0.35398 0.35789 0.36140 0.36840 0.37142 0.37534 0.37747 0.38028 0.38945 0.39137 0.39942 0.40308 0.40645 0.40850 0.41302 0.41493 0.42370 0.42443 0.42844 0.43246 0.44235 0.44535 0.44863 0.45001 0.45459 0.45904 0.45994 0.46812 0.46956 0.47831 0.47977 0.48575 0.48973 0.49647 0.50299 0.51315 0.51698 0.52562 0.53449 0.53785 0.53930 0.54766 0.55840 0.55999 0.56755 0.57240 0.58542 0.58651 0.58946 0.61819 0.62228 0.62946 0.64380 0.65260 0.67232 0.67590 0.68751 0.69804 0.70149 0.71984 0.72836 0.74558 0.75957 0.76463 0.77847 0.79175 0.80877 0.82120 0.82564 0.84211 0.85116 0.85256 0.87496 0.88754 0.89424 0.91070 0.92296 0.93473 0.94699 0.95201 0.96519 0.98129 0.99337 0.99753 1.01610 1.02164 1.03325 1.04907 1.05549 1.06180 1.07873 1.08742 1.09528 1.11055 1.12608 1.14190 1.15871 1.17033 1.18580 1.19237 1.22206 1.24713 1.25770 1.28800 1.29972 1.33698 1.35875 1.37681 1.38567 1.42810 1.48008 1.50117 1.50567 1.69642 5.90846 5.91769 5.95610 7.12825 8.07605 8.44523 8.88686 9.20865 22.26122 22.35631 22.41263 22.43520 22.47017 22.50223 22.52377 22.55392 22.56635 22.57039 22.60284 22.62156 22.63075 22.66331 22.67475 22.67940 22.69512 22.70316 22.71485 22.78177 31.44231 31.49071 31.53614 31.53943 41.53680 217.78701 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 Br Br Br Br Cl O N N N N 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 0.097652 0.122085 0.083490 0.059979 -0.028319 -0.157097 -0.188074 -0.033199 -0.393491 0.046180 0.075653 -0.629037 0.525220 0.073431 0.167118 0.018550 0.125903 -0.180924 -0.312920 -0.442509 -0.167156 0.383140 -0.318167 -0.251159 0.043345 -0.733762 -0.767306 -0.211503 -0.171743 -0.199087 0.271375 0.296906 0.260213 0.254025 0.259711 0.289616 0.225771 0.224107 0.240482 0.227376 0.210117 0.257165 0.346841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br Br Br Cl O N N N N C C C C C C C C C C C C C C C C C C C C 0.097652 0.122085 0.083490 0.059979 -0.028319 -0.157097 -0.188074 -0.033199 -0.046650 0.046180 0.075653 -0.060756 0.525220 0.073431 0.167118 0.018550 0.125903 0.079289 -0.058895 -0.442509 0.092555 0.383140 -0.028551 -0.251159 0.043345 -0.043402 -0.072648 -0.211503 -0.171743 -0.199087 0.00000 1.14130827e+00 -1.83814003e+00 2.34699546e+00 4.93466276e+02 5.02375652e+00 3.19845735e+02 2.17224928e+01 -1.61090617e+01 2.57890648e+02 -1.6223 -0.0019 -0.0017 -0.0015 3.6206 4.2019 14.1672 22.3504 28.1045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1139 22.3486 28.0854 36.9127 47.5293 60.3128 83.2292 98.4934 101.9113 124.2657 128.2628 129.4125 137.9810 145.0958 149.4366 169.9235 175.2119 195.3358 196.3730 209.8022 211.9480 227.9663 232.9962 252.8089 269.3756 281.9553 291.8874 303.3847 310.4993 323.8292 331.7123 349.2936 376.0461 403.6469 420.6451 432.5705 451.1288 460.1419 466.0479 493.9373 500.1176 528.1065 541.6500 582.2679 584.5732 596.9009 606.0326 636.3318 655.1830 666.6188 675.9265 679.8053 696.1502 731.2729 749.6162 768.2698 774.0882 816.1139 824.2416 837.6637 871.0209 873.5609 886.7692 896.8688 914.9537 930.3663 937.6730 951.7886 969.3914 980.1632 995.1896 1009.6209 1022.0060 1050.1724 1073.1760 1093.4232 1118.3280 1130.7422 1148.5624 1162.9621 1180.8543 1181.5877 1193.9702 1213.5851 1225.2281 1228.2458 1277.7373 1295.0842 1304.8800 1308.9813 1326.0863 1334.3543 1339.4265 1366.7213 1382.0877 1402.6832 1405.2902 1436.4373 1441.6691 1464.6994 1470.4134 1487.8399 1493.9991 1498.6845 1510.8114 1534.6799 1593.6758 1628.7394 1665.3769 1738.9901 2973.7692 2988.2058 3046.1612 3065.9960 3083.5390 3089.9510 3093.2413 3099.2265 3124.7398 3125.5065 3127.6141 3185.8802 3589.6340 22.1699 24.4107 14.8301 12.0633 15.9480 13.6144 8.4673 10.2767 9.9563 4.6617 7.2308 10.6384 36.6677 10.7510 11.4049 5.5808 4.1983 6.5069 7.1743 4.7607 34.5533 3.7424 1.2509 3.7887 3.3375 1.7849 2.3703 5.1904 3.6460 4.6417 5.8852 6.6982 3.4348 7.3007 5.4270 5.8560 5.7405 6.8665 4.9163 5.0381 4.6230 4.1387 4.9586 6.2396 5.3592 4.9827 5.6843 9.4368 10.9208 5.2921 1.1875 5.2002 5.9762 7.5466 6.5927 5.5381 7.1123 4.8651 2.8644 2.7844 1.9034 2.1716 1.4831 6.2843 4.9020 9.0696 1.5156 4.5171 2.1157 1.2196 2.5343 1.3691 5.6372 4.3475 4.1420 1.8286 1.9433 2.2161 2.3391 4.7827 2.3104 2.5690 2.3786 3.2890 5.0777 3.5925 4.3827 2.4373 3.5235 1.3352 6.4345 4.1984 1.5752 8.2083 1.1943 1.2091 5.3469 1.4580 2.0753 1.0586 1.1086 1.4691 1.2585 1.5461 10.5307 11.1202 9.0720 6.4083 8.9790 12.3490 1.0368 1.0359 1.0610 1.1000 1.1000 1.0979 1.0914 1.0999 1.0895 1.0902 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