Gaussian 09 GINC-KIMIK2029 CBGUSER 000232853 EM64L-G09RevD.01 15-Dec-2017 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 300.0852999999998 0 1 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28088.inp" -scrdir="/scratch/" chk=000232853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232853 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 4 5 10 20 7 21 22 6 11 8 9 8 23 24 25 26 12 14 27 28 29 13 30 13 15 16 17 31 18 32 19 18 33 34 35 36 1.9438 1.204 1.5408 1.517 1.5355 1.1218 1.53 1.1055 1.1076 1.3827 1.4275 1.5054 1.4435 1.533 1.108 1.106 1.1103 1.1129 1.4203 1.4329 1.0951 1.095 1.0966 1.3728 1.0922 1.4327 1.4318 1.4979 1.3722 1.0902 1.3718 1.091 1.5206 1.4237 1.0889 1.0895 1.1061 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 7 7 21 3 3 6 5 5 8 4 4 4 8 8 23 6 6 6 7 7 25 6 6 12 3 3 3 27 27 28 5 5 13 9 9 13 11 11 12 9 9 17 12 12 18 2 2 13 14 14 18 15 15 17 1 1 1 16 16 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 19 19 19 5 10 20 10 20 20 7 21 22 21 22 22 6 11 11 8 9 9 8 23 24 23 24 24 7 25 26 25 26 26 12 14 14 27 28 29 28 29 29 13 30 30 13 15 15 12 16 16 17 31 31 18 32 32 13 19 19 18 33 33 17 34 34 16 35 36 35 36 36 111.7192 111.2908 107.4772 109.8221 108.1406 108.2502 111.0416 110.1254 109.3799 110.3481 109.8593 105.9568 123.3115 116.7865 119.901 121.5484 119.8997 118.5169 110.6472 109.857 110.3732 109.891 109.8796 106.0933 113.7033 110.2991 108.0657 109.0356 109.4856 105.9587 119.8364 121.9869 118.1757 111.3127 111.6412 111.3425 107.5406 107.5402 107.2426 121.0656 118.5275 120.4067 118.6386 119.5567 121.7999 120.6311 118.8604 120.5066 121.2358 118.9442 119.8201 120.643 119.278 120.0723 123.6683 122.69 113.5677 120.2425 120.9056 118.8512 120.1316 120.8951 118.9729 111.164 107.7559 107.8793 112.6144 109.7426 107.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 20 20 20 4 4 10 10 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 6 6 5 5 5 9 9 9 5 5 8 8 4 4 4 23 23 23 24 24 24 6 6 14 14 6 6 12 12 5 5 30 30 9 9 15 15 9 9 13 13 11 11 12 12 9 9 31 31 12 12 32 32 2 2 2 13 13 13 14 14 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 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 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 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 7 21 22 7 21 22 7 21 22 6 11 6 11 6 11 27 28 29 27 28 29 27 28 29 8 23 24 8 23 24 8 23 24 8 9 8 9 13 30 13 30 7 25 26 7 25 26 12 14 12 14 6 25 26 6 25 26 6 25 26 13 15 13 15 17 31 17 31 12 16 12 16 11 16 11 16 18 32 18 32 2 19 2 19 18 33 18 33 17 34 17 34 1 35 36 1 35 36 15 34 15 34 -46.2835 -168.8152 75.1269 76.8767 -45.655 -161.7129 -164.7591 72.7092 -43.3487 17.3519 -163.0226 -106.6382 72.9874 135.4313 -44.9432 56.7358 176.9232 -63.2484 -179.025 -58.8376 60.9909 -61.1625 59.0249 178.8534 61.2123 -60.2982 -176.9463 -176.3851 62.1044 -54.5437 -59.9168 178.5727 61.9246 -2.0482 -179.8614 178.3374 0.5242 -179.1615 1.0031 0.4775 -179.3579 16.0137 138.8465 -105.749 -166.1437 -43.3109 72.0936 -0.2583 179.3843 -178.1375 1.5051 -45.0068 -168.5303 75.964 76.4837 -47.0398 -162.5455 -167.1379 69.3386 -46.167 -0.9588 178.2591 179.3851 -1.397 -178.9303 1.0819 0.7179 -179.2698 -1.7397 178.7448 178.0925 -1.4229 1.9615 -178.531 -177.2379 2.2695 1.1075 -177.9508 -179.7002 1.2416 70.7458 -106.1972 -108.7703 74.2867 0.2891 -179.9986 -179.7233 -0.011 -0.0899 -179.8702 178.9609 -0.8194 45.1761 166.2087 -74.0806 -137.8469 -16.8143 102.8964 -0.614 179.1705 179.6678 -0.5477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10878 NPrTT= 54720 LenC2= 10039 LenP2D= 33010. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.82D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00293 0.00471 0.00603 0.00976 0.01211 0.01266 0.01539 0.01664 0.01690 0.01695 0.01843 0.01947 0.02029 0.02049 0.02102 0.02113 0.02160 0.02263 0.02832 0.02989 0.03300 0.03916 0.04067 0.04457 0.04594 0.04946 0.05389 0.05428 0.05513 0.05738 0.05974 0.06061 0.07400 0.07576 0.07988 0.08009 0.09669 0.09934 0.12050 0.14717 0.15330 0.15636 0.15827 0.15994 0.15999 0.16001 0.16004 0.16013 0.16045 0.16144 0.16695 0.16968 0.19377 0.21354 0.21998 0.22603 0.23422 0.23744 0.24386 0.24673 0.24807 0.25385 0.25711 0.27550 0.28259 0.28426 0.28787 0.29645 0.30344 0.31345 0.31649 0.32210 0.32297 0.32573 0.32800 0.32827 0.32842 0.32879 0.33025 0.33082 0.34064 0.34225 0.34239 0.34269 0.34565 0.34849 0.34875 0.34942 0.35250 0.38388 0.38878 0.39378 0.40488 0.41020 0.42467 0.45322 0.48472 0.48561 0.49619 0.52766 0.89943 RFO step: Lambda=-3.02232569D-07. 1 2 3 0.00118775 0.00000164 0.00000000 0.00000141 0.00000033 0.00000033 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 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 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 3.83827 2.39234 2.92697 2.89709 2.93992 2.09691 2.91343 2.09112 2.09524 2.66296 2.69285 2.88311 2.74170 2.91695 2.09202 2.08985 2.09175 2.09927 2.74546 2.71380 2.08932 2.08786 2.08832 2.65245 2.07245 2.73963 2.71070 2.83661 2.63956 2.06654 2.64078 2.06741 2.90155 2.69394 2.06998 2.06988 2.07479 2.08036 1.94676 1.95078 1.89006 1.93845 1.86905 1.86425 1.93314 1.91174 1.91367 1.93243 1.90291 1.86879 2.14962 2.05358 2.07991 2.11203 2.08415 2.08648 1.93172 1.91409 1.93040 1.91594 1.90899 1.86142 1.98769 1.91700 1.89352 1.90634 1.90636 1.84766 2.10849 2.10990 2.06443 1.92538 1.94314 1.94394 1.88395 1.88923 1.87595 2.15152 2.08013 2.05131 2.06395 2.07102 2.14632 2.07463 2.00634 2.20142 2.12317 2.08466 2.07515 2.11826 2.09281 2.07093 2.11588 2.07384 2.08306 2.09219 2.09714 2.09362 2.09597 2.09203 2.09501 1.95130 1.85191 1.81216 1.99723 1.89510 1.94756 -0.83204 -2.96850 1.26878 1.34983 -0.78663 -2.83253 -2.88447 1.26226 -0.78364 0.29521 -2.86043 -1.89352 1.23403 2.36027 -0.79538 1.04079 3.13202 -1.05761 -3.05592 -0.96469 1.12887 -1.02357 1.06767 -3.12196 1.09236 -1.02407 -3.07228 -3.06647 1.10028 -0.94793 -1.01485 -3.13129 1.10369 0.00869 -3.09789 -3.11866 0.05795 -3.12453 -0.00648 0.00359 3.12165 0.23367 2.37798 -1.89319 -2.94298 -0.79867 1.21334 -0.05120 3.06108 3.12489 -0.04602 -0.77302 -2.92316 1.34673 1.34232 -0.80782 -2.82112 -2.90416 1.22890 -0.78441 -0.01636 3.06108 -3.12938 -0.05194 -3.09454 0.02525 0.01846 3.13825 -0.07194 3.02925 3.09283 -0.08917 0.07588 -3.02035 -2.99861 0.18835 0.05073 -3.03780 3.12496 0.03643 0.55385 -2.43140 -2.63156 0.66637 0.01834 3.13643 -3.10157 0.01652 -0.01422 -3.13578 3.07496 -0.04659 1.20705 -2.97025 -0.78189 -2.08710 0.01879 2.20714 -0.02093 3.10059 -3.13907 -0.01755 0.00009 -0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00010 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00005 -0.00001 -0.00010 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00007 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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0.00173 0.00106 0.00081 0.00082 -0.00003 0.00012 -0.00026 -0.00012 0.00089 0.00003 -0.00005 -0.00005 -0.00002 0.00008 -0.00008 -0.00002 -0.00002 -0.00011 -0.00003 0.00005 0.00021 -0.00003 -0.00004 0.00000 -0.00005 0.00003 0.00005 0.00013 -0.00007 -0.00007 -0.00011 -0.00007 -0.00007 0.00000 -0.00007 -0.00026 -0.00011 -0.00009 -0.00011 -0.00001 -0.00042 -0.00007 -0.00005 -0.00003 -0.00014 0.00001 0.00010 0.00011 -0.00005 -0.00033 0.00025 -0.00007 0.00002 0.00017 -0.00003 -0.00011 0.00005 -0.00010 0.00003 -0.00004 0.00001 -0.00018 -0.00004 0.00020 0.00010 0.00002 -0.00005 -0.00005 0.00005 -0.00008 0.00025 0.00025 -0.00017 -0.00024 -0.00014 0.00003 -0.00003 0.00010 -0.00008 0.00013 -0.00004 0.00005 -0.00003 -0.00004 -0.00007 0.00010 0.00002 -0.00011 0.00001 -0.00004 0.00004 -0.00006 -0.00027 0.00032 0.00009 0.00003 -0.00012 0.00006 0.00011 -0.00018 -0.00007 -0.00043 0.00045 -0.00009 0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00030 -0.00032 0.00001 0.00027 0.00025 0.00005 -0.00016 -0.00014 -0.00010 -0.00043 -0.00042 -0.00038 -0.00049 -0.00047 -0.00043 0.00097 0.00049 0.00100 0.00051 0.00112 0.00063 -0.00088 -0.00086 -0.00094 -0.00091 -0.00089 -0.00097 -0.00083 -0.00081 -0.00089 -0.00053 -0.00055 -0.00043 -0.00038 -0.00040 -0.00028 -0.00054 -0.00056 -0.00044 -0.00115 -0.00052 -0.00066 -0.00003 0.00066 0.00081 0.00019 0.00034 0.00048 0.00054 0.00061 -0.00016 -0.00010 -0.00003 -0.00002 -0.00025 0.00061 0.00038 0.00027 -0.00005 0.00013 0.00032 0.00001 0.00018 0.00023 -0.00009 0.00008 -0.00009 -0.00003 0.00014 0.00020 -0.00008 0.00000 -0.00031 -0.00022 -0.00030 -0.00048 -0.00045 -0.00063 0.00023 0.00045 0.00018 0.00039 0.00000 0.00027 0.00006 0.00033 -0.00047 -0.00009 -0.00067 -0.00030 0.00022 0.00027 0.00013 0.00018 -0.00009 -0.00010 -0.00035 -0.00035 0.00379 0.00333 0.00379 0.00345 0.00300 0.00346 -0.00002 -0.00002 -0.00007 -0.00007 3.83916 2.39238 2.92691 2.89704 2.93990 2.09700 2.91336 2.09111 2.09522 2.66285 2.69282 2.88317 2.74191 2.91691 2.09198 2.08986 2.09170 2.09930 2.74551 2.71393 2.08925 2.08779 2.08822 2.65237 2.07237 2.73964 2.71063 2.83635 2.63945 2.06645 2.64067 2.06739 2.90113 2.69388 2.06994 2.06985 2.07465 2.08036 1.94686 1.95089 1.89001 1.93811 1.86930 1.86418 1.93316 1.91191 1.91364 1.93232 1.90296 1.86869 2.14964 2.05353 2.07992 2.11185 2.08410 2.08668 1.93181 1.91411 1.93035 1.91589 1.90904 1.86134 1.98794 1.91725 1.89335 1.90610 1.90622 1.84769 2.10847 2.11000 2.06435 1.92551 1.94310 1.94399 1.88391 1.88919 1.87588 2.15161 2.08015 2.05119 2.06396 2.07098 2.14636 2.07457 2.00607 2.20173 2.12326 2.08470 2.07503 2.11831 2.09292 2.07075 2.11581 2.07341 2.08351 2.09210 2.09721 2.09363 2.09604 2.09196 2.09501 1.95100 1.85160 1.81217 1.99750 1.89535 1.94760 -0.83220 -2.96864 1.26868 1.34940 -0.78704 -2.83291 -2.88496 1.26179 -0.78408 0.29618 -2.85994 -1.89252 1.23454 2.36138 -0.79474 1.03991 3.13116 -1.05855 -3.05683 -0.96558 1.12790 -1.02439 1.06685 -3.12285 1.09183 -1.02462 -3.07271 -3.06686 1.09988 -0.94821 -1.01539 -3.13184 1.10325 0.00753 -3.09841 -3.11931 0.05792 -3.12387 -0.00567 0.00379 3.12199 0.23415 2.37852 -1.89258 -2.94314 -0.79877 1.21332 -0.05121 3.06083 3.12550 -0.04564 -0.77275 -2.92320 1.34685 1.34264 -0.80781 -2.82094 -2.90393 1.22881 -0.78432 -0.01644 3.06105 -3.12924 -0.05175 -3.09463 0.02525 0.01815 3.13803 -0.07224 3.02877 3.09238 -0.08979 0.07611 -3.01990 -2.99843 0.18874 0.05074 -3.03753 3.12502 0.03675 0.55338 -2.43150 -2.63223 0.66608 0.01856 3.13671 -3.10143 0.01671 -0.01431 -3.13587 3.07462 -0.04694 1.21084 -2.96692 -0.77810 -2.08365 0.02179 2.21060 -0.02095 3.10058 -3.13914 -0.01761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000025 0.007707 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.641052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 4 5 10 20 7 21 22 6 11 8 9 8 23 24 25 26 12 14 27 28 29 13 30 13 15 16 17 31 18 32 19 18 33 34 35 36 2.0311 1.266 1.5489 1.5331 1.5557 1.1096 1.5417 1.1066 1.1088 1.4092 1.425 1.5257 1.4508 1.5436 1.107 1.1059 1.1069 1.1109 1.4528 1.4361 1.1056 1.1048 1.1051 1.4036 1.0967 1.4498 1.4344 1.5011 1.3968 1.0936 1.3974 1.094 1.5354 1.4256 1.0954 1.0953 1.0979 1.1009 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 5 5 10 3 3 3 7 7 21 3 3 6 5 5 8 4 4 4 8 8 23 6 6 6 7 7 25 6 6 12 3 3 3 27 27 28 5 5 13 9 9 13 11 11 12 9 9 17 12 12 18 2 2 13 14 14 18 15 15 17 1 1 1 16 16 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 19 19 19 5 10 20 10 20 20 7 21 22 21 22 22 6 11 11 8 9 9 8 23 24 23 24 24 7 25 26 25 26 26 12 14 14 27 28 29 28 29 29 13 30 30 13 15 15 12 16 16 17 31 31 18 32 32 13 19 19 18 33 33 17 34 34 16 35 36 35 36 36 111.541 111.7715 108.2927 111.0648 107.0888 106.8136 110.7605 109.5346 109.6452 110.7199 109.029 107.0735 123.1639 117.6613 119.17 121.0104 119.4129 119.5466 110.6792 109.6694 110.6038 109.7754 109.3768 106.6514 113.8861 109.8362 108.4907 109.225 109.2264 105.8633 120.8078 120.8886 118.283 110.3163 111.3335 111.3795 107.9423 108.2451 107.4841 123.2729 119.1829 117.5312 118.2555 118.6607 122.9751 118.8675 114.9546 126.1318 121.6486 119.4423 118.8976 121.3672 119.9094 118.6553 121.2312 118.8224 119.3503 119.8735 120.1571 119.9557 120.0905 119.8645 120.035 111.8015 106.1069 103.8292 114.4331 108.581 111.5867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 10 10 10 20 20 20 4 4 10 10 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 6 6 5 5 5 9 9 9 5 5 8 8 4 4 4 23 23 23 24 24 24 6 6 14 14 6 6 12 12 5 5 30 30 9 9 15 15 9 9 13 13 11 11 12 12 9 9 31 31 12 12 32 32 2 2 2 13 13 13 14 14 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 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 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 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 7 21 22 7 21 22 7 21 22 6 11 6 11 6 11 27 28 29 27 28 29 27 28 29 8 23 24 8 23 24 8 23 24 8 9 8 9 13 30 13 30 7 25 26 7 25 26 12 14 12 14 6 25 26 6 25 26 6 25 26 13 15 13 15 17 31 17 31 12 16 12 16 11 16 11 16 18 32 18 32 2 19 2 19 18 33 18 33 17 34 17 34 1 35 36 1 35 36 15 34 15 -47.6725 -170.0823 72.6958 77.3395 -45.0703 -162.2922 -165.2678 72.3224 -44.8995 16.9143 -163.8906 -108.4905 70.7046 135.2332 -45.5717 59.6328 179.4516 -60.5965 -175.0914 -55.2727 64.6792 -58.646 61.1728 -178.8753 62.5878 -58.6748 -176.0286 -175.6958 63.0415 -54.3123 -58.1468 -179.4095 63.2368 0.4977 -177.4962 -178.6859 3.3203 -179.0224 -0.3712 0.2059 178.8571 13.3884 136.2484 -108.4718 -168.6205 -45.7604 69.5193 -2.9334 175.387 179.0431 -2.6365 -44.2909 -167.4844 77.1618 76.9092 -46.2844 -161.6382 -166.3959 70.4105 -44.9433 -0.9372 175.3871 -179.3004 -2.9761 -177.3043 1.4467 1.0576 179.8086 -4.1218 173.5631 177.2062 -5.1089 4.3475 -173.0535 -171.8075 10.7915 2.9068 -174.0531 179.047 2.0871 31.7332 -139.3092 -150.7772 38.1804 1.0507 179.7043 -177.7068 0.9468 -0.8145 -179.6667 176.1825 -2.6696 69.1588 -170.1827 -44.7991 -119.582 1.0765 126.46 -1.1992 177.651 -179.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 300.0852999999998 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158289 0.000000 7.689000 5.491988 0.000000 8.988150 6.788924 1.540766 0.000000 6.466174 4.461324 1.516985 2.530829 0.000000 6.738996 5.092014 2.552868 2.886077 1.382731 0.000000 9.107212 7.313220 2.531370 1.530041 2.876478 2.544005 0.000000 8.194000 6.571950 3.003894 2.518999 2.521208 1.505421 1.533023 0.000000 5.878361 4.672973 3.868139 4.318579 2.446538 1.443499 3.864865 2.534740 0.000000 7.845038 6.027568 1.535456 2.539611 2.497715 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7.294716 8.408265 6.513037 7.011846 7.542754 5.898132 6.488954 4.394217 5.937660 2.239848 5.703979 4.164523 0.000000 2.531074 2.628551 6.581835 7.973498 5.506102 6.001884 8.155550 7.463766 5.437129 6.533526 4.239683 4.149566 3.361273 6.450404 4.225929 2.155623 6.469355 5.467367 1.100878 6.693007 8.738601 8.344867 7.995280 9.238769 7.698232 8.103373 7.461575 5.697186 6.708737 4.211375 7.435908 3.654865 7.455094 5.872519 1.818452 0.000000 0.5349840 0.1607392 0.1270607 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10878 NPrTT= 54720 LenC2= 10018 LenP2D= 32828. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -745.282608979598 -745.332677682859 -0.050068703261 -745.534350105887 -0.201672423029 -744.565348452604 0.969001653283 -745.502896239992 -0.937547787388 -745.619904163661 -0.117007923669 -745.622233371630 -0.002329207969 -745.622588519979 -0.000355148349 -745.622661873088 -0.000073353110 -745.622666473951 -0.000004600863 -745.622666730657 -0.000000256706 -745.622666778575 -0.000000047918 -745.622666780926 -0.000000002350 -745.622666781402 -0.000000000476 -745.622666781421 -0.000000000019 -745.622666781407 0.000000000014 -745.622666781 16 7.337750836419e+02 -4.429390585822e+03 1.599158303318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 939524096 MDV= 616122875 LenX= 616122875 LenY= 616071809 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.74069553e+00 5.19312083e-01 -9.12474769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024422011 0.001637242 -0.000182976 -0.024973775 -0.034314356 0.066517793 0.004798429 -0.004023271 0.009971975 0.004341281 -0.002537629 0.004851258 -0.001050163 -0.014835576 0.004574800 -0.002209800 0.014009382 -0.002589487 0.005530292 0.002113376 -0.003121325 0.007114094 0.008508580 -0.001468196 0.009907483 0.004346556 -0.001237964 0.000450662 -0.003765960 -0.003547209 0.011565460 -0.004186547 0.001278822 -0.011301558 -0.002760123 -0.002169005 -0.010624412 0.003041662 0.002127461 0.017049822 -0.008020297 0.000599851 -0.001514017 -0.017329203 0.002040098 0.025459534 0.029270179 -0.054869828 -0.013617710 0.010292031 -0.000621202 -0.002633285 0.017556178 -0.002081873 0.013940891 -0.001033548 -0.018106414 -0.000333437 0.003317758 -0.006357469 0.000053900 -0.001629063 -0.000773550 -0.000545361 0.002170677 0.000394459 -0.000492719 -0.000201416 0.000346332 -0.000092285 0.000536973 0.000201737 0.000665998 -0.001686510 0.001909160 0.000773027 0.000298583 -0.001395057 0.005550473 -0.004365931 0.001415080 -0.005586721 -0.003554090 -0.001258174 0.000225119 0.003630899 -0.004242510 -0.000711109 -0.002920764 0.000723962 0.001132949 0.002258088 0.000482712 -0.003453408 -0.000973751 0.000464433 0.001142122 0.004436627 -0.000635763 -0.003922785 0.001250879 0.000121865 -0.001045630 -0.000996998 0.004097998 -0.001171349 0.000459360 0.002538205 0.066517793 0.011707510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.637783636155 -745.637816426494 -0.000032790339 -745.637815919357 0.000000507137 -745.637816685422 -0.000000766066 -745.637816778583 -0.000000093161 -745.637816796644 -0.000000018060 -745.637816798456 -0.000000001813 -745.637816798543 -0.000000000086 -745.637816798547 -0.000000000004 -745.637816798552 -0.000000000005 -745.637816799 10 7.329132846586e+02 -4.396678596597e+03 1.583347049595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 939524096 MDV= 616122875 LenX= 616122875 LenY= 616071809 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 -18.761192 -10.001897 -9.959712 -9.932821 -9.930526 -9.928251 -9.927930 -9.922161 -9.917411 -9.916710 -9.916159 -9.915979 -9.915311 -9.913432 -9.910879 -9.902836 -9.899711 -9.891510 -0.957260 -0.811884 -0.774272 -0.757839 -0.745293 -0.720088 -0.700280 -0.672372 -0.669819 -0.651887 -0.622010 -0.580523 -0.575223 -0.566276 -0.536683 -0.519211 -0.486744 -0.470726 -0.460579 -0.440909 -0.431440 -0.422867 -0.414433 -0.405963 -0.392257 -0.390816 -0.385494 -0.383954 -0.373538 -0.366550 -0.363065 -0.353949 -0.351230 -0.341785 -0.330410 -0.327880 -0.320385 -0.315520 -0.306669 -0.293927 -0.286067 -0.280529 -0.276075 -0.256832 -0.249892 -0.245238 -0.229322 -0.212000 -0.203506 -0.116229 -0.074263 -0.053008 -0.036488 -0.003782 0.034467 0.045870 0.051932 0.062376 0.073637 0.088451 0.092854 0.101507 0.111645 0.113895 0.120112 0.122942 0.124588 0.128736 0.131292 0.139163 0.142099 0.146527 0.150364 0.158310 0.170948 0.174391 0.184562 0.186257 0.190908 0.195708 0.200462 0.208531 0.216661 0.219137 0.224286 0.224599 0.238498 0.242051 0.250600 0.257654 0.259645 0.270395 0.275586 0.279171 0.287885 0.291428 0.298378 0.309654 0.314720 0.318650 0.325341 0.337252 0.339918 0.344432 0.347335 0.352854 0.358032 0.366907 0.375758 0.382830 0.386414 0.397716 0.401181 0.405554 0.408428 0.416228 0.416361 0.423274 0.427273 0.439167 0.448272 0.453165 0.458825 0.467032 0.473840 0.481704 0.489095 0.491548 0.498897 0.511858 0.519620 0.523334 0.535610 0.559308 0.565096 0.579196 0.590039 0.594590 0.606962 0.615948 0.632023 0.644846 0.647789 0.658884 0.688109 0.706338 0.759441 0.776757 0.793799 0.821038 0.847220 0.858531 0.875963 0.910921 0.923194 0.927020 0.945461 0.961864 0.966287 0.979588 0.990664 0.998101 1.020009 1.034909 1.045007 1.060915 1.089295 1.103673 1.110590 1.116648 1.129130 1.134368 1.153308 1.158347 1.179194 1.194947 1.202895 1.225198 1.247833 1.255434 1.290040 1.326485 1.371542 1.404919 1.422751 1.461519 1.492277 1.659744 6.709450 22.291024 22.476323 22.521115 22.543840 22.567417 22.577393 22.593329 22.629449 22.637790 22.643379 22.677639 22.680879 22.692437 22.731372 22.767540 22.779021 22.821471 41.536261 29.116912 15.955825 15.956385 15.953440 15.953715 15.952466 15.953018 15.953277 15.952319 15.954927 15.955234 15.958154 15.954001 15.953489 15.956485 15.957732 15.957620 15.956806 2.609980 1.465524 1.421553 0.949856 1.367346 1.468324 1.474290 1.624972 1.593242 1.371062 1.400514 1.509993 1.369385 1.488802 1.454511 1.485561 1.241822 1.292718 1.351667 1.281518 1.091878 1.109656 1.163525 1.245479 1.236299 1.220815 1.204012 1.245380 1.233884 1.175082 1.688180 1.172198 1.501399 1.141773 1.231263 1.169465 1.376806 1.395793 1.398423 1.215983 1.208030 1.437782 1.415535 1.168607 0.846691 0.791958 1.223449 2.049445 1.523407 1.653225 1.412554 1.447599 1.484088 1.569388 1.568949 0.369707 0.399916 0.424073 1.040619 1.202157 1.033870 1.200412 1.332278 1.105245 1.248489 1.416731 1.319887 1.174210 1.331635 1.019747 1.289965 1.248940 1.179335 1.279882 1.076070 1.305466 1.358244 1.377955 1.375820 1.429128 1.401828 1.548882 1.154672 1.344015 1.612049 1.328243 1.199439 1.311253 1.373472 1.497768 1.435974 1.308036 1.552856 1.598511 1.363904 1.479463 1.526480 1.512285 1.889005 1.429430 1.704536 1.292574 1.619986 1.602333 1.822915 1.765192 1.860040 1.839003 1.751509 1.728969 1.829973 1.855800 1.895074 1.880867 1.934081 1.688214 1.991776 2.332840 1.980689 2.015833 2.081127 2.057151 2.053923 1.673359 1.829757 1.910164 1.785997 2.010844 2.252312 1.728234 1.812958 2.124333 1.557172 2.019436 2.690803 1.863034 1.913870 2.181701 2.035385 1.797391 2.834507 3.230424 2.130087 2.170231 2.926198 2.461055 2.429678 2.168888 2.105735 2.337272 2.436391 2.622891 2.533112 2.878515 2.855897 2.816418 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.21518 0.77050 1.01533 1.35420 1.27357 0.27232 0.53826 0.47530 0.02345 0.02912 0.02293 1.13255 0.85913 0.97722 0.87943 1.26126 1.04638 1.05122 0.41769 0.24251 0.32355 1.17431 0.81406 0.71924 0.63755 0.86034 0.87703 0.88691 0.06566 0.08056 0.10059 1.17429 0.81422 0.72093 0.65002 0.88462 0.87985 0.89471 0.14874 0.10431 0.16147 1.17438 0.81373 0.74982 0.46622 0.91185 0.91248 0.76360 -0.08701 -0.28937 0.21682 1.17440 0.81366 0.75125 0.47852 0.90497 0.91719 0.74636 -0.08328 0.01464 0.20836 1.17427 0.81422 0.71981 0.64209 0.88463 0.87440 0.90268 0.16366 0.10887 0.16912 1.17423 0.81416 0.72001 0.65423 0.86155 0.90002 0.92086 0.08446 0.17756 0.20882 1.17433 0.81372 0.74751 0.49861 0.91226 0.91723 0.77930 -0.17080 -0.09800 0.21597 1.17427 0.81429 0.72543 0.70030 0.92215 0.89812 0.87969 0.23751 0.21987 0.16198 1.17438 0.81381 0.75134 0.61383 0.92252 0.95578 0.73160 0.19568 0.25878 0.22516 1.17435 0.81373 0.74923 0.49758 0.91951 0.91010 0.77295 -0.20104 -0.08919 0.20388 1.17432 0.81376 0.74792 0.47654 0.90584 0.90792 0.79764 -0.01383 -0.22713 0.22317 1.17436 0.81397 0.75038 0.57046 0.94575 0.91493 0.75749 0.14119 0.07946 0.25381 1.17435 0.81393 0.75171 0.56100 0.93433 0.92826 0.75911 0.11646 0.06240 0.24343 1.17462 0.81376 0.78677 0.39321 0.87102 0.82266 0.76494 0.07600 0.06824 0.10375 1.17440 0.81408 0.75303 0.54551 0.91468 0.94074 0.75201 -0.02434 0.15405 0.24200 1.17441 0.81410 0.75422 0.54758 0.93030 0.92786 0.74864 0.10447 0.03507 0.24180 1.17446 0.81400 0.72622 0.88261 0.74558 0.97426 0.87658 0.10929 0.32374 0.19668 0.51561 0.25230 0.51425 0.28069 0.51370 0.27547 0.51466 0.27409 0.51468 0.27177 0.51296 0.26192 0.50965 0.25973 0.51160 0.26721 0.51196 0.25668 0.51151 0.26534 0.51181 0.20911 0.51921 0.23142 0.51419 0.23302 0.51589 0.25320 0.51560 0.24878 0.50956 0.18535 0.50417 0.18053 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 Br O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.009839 -0.190949 -0.216237 -0.433150 0.367478 0.073928 -0.453753 -0.515920 0.209859 -0.733602 -0.642894 0.248914 0.193838 -0.401793 -0.344966 0.125051 -0.266165 -0.278446 -0.823408 0.232089 0.205059 0.210834 0.211255 0.213551 0.225115 0.230619 0.221186 0.231352 0.223151 0.279082 0.249371 0.252784 0.230909 0.235625 0.305091 0.315305 0.00000 1.76072044e+00 1.14066776e+00 -8.32550062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4753 2.8993 -2.1161 5.7369 -122.2955 -120.0597 -124.0614 -9.7163 5.9760 4.8238 -0.1566 2.0792 -1.9226 -9.7163 5.9760 4.8238 181.8801 111.9937 14.3299 62.5038 53.8069 -2.3969 37.4685 12.1830 -12.8978 -17.7458 -6329.1864 -2442.2031 -312.2667 -228.0762 -27.5472 -201.1161 64.0315 -6.7893 50.2187 -1462.2524 -1079.3333 -501.4694 52.8050 46.4193 -9.7353 0 -745.6378168 4.609E-9 3.199E-5 -0.116422,1.5458002,-1.4293781,-7.2238105,4.4429734,3.5863899 C01 [X(C17H17Br1O1)] 1.7607204 1.1406678 -0.8325501 @ -0.000067221 0.000042864 0.000049849 -0.000014715 0.000058116 -0.000042345 -0.000000568 0.000063010 0.000004917 -0.000015921 -0.000011590 -0.000010632 0.000026839 0.000031683 -0.000013429 0.000022095 -0.000075919 -0.000021849 -0.000001381 0.000013092 0.000007738 0.000001765 -0.000044172 -0.000025359 -0.000040592 -0.000010865 -0.000029051 -0.000016256 0.000003747 -0.000019156 -0.000014221 0.000018534 -0.000002677 -0.000016926 0.000011434 0.000031672 -0.000036454 -0.000033854 -0.000020023 -0.000050241 0.000068650 0.000004103 0.000029241 0.000028410 0.000001001 -0.000020449 0.000011385 -0.000020077 0.000028499 0.000008225 0.000001685 0.000019418 -0.000037710 0.000006289 0.000186833 -0.000062414 0.000050141 0.000016226 -0.000027725 0.000010685 0.000008012 0.000018145 0.000001931 0.000010376 -0.000007048 -0.000006479 0.000005117 0.000009558 0.000007614 0.000007177 -0.000007315 -0.000007277 0.000032210 -0.000019326 0.000006566 0.000006854 -0.000003416 0.000010673 -0.000016563 0.000010811 -0.000017150 0.000017653 0.000009446 0.000005325 -0.000012496 -0.000026286 0.000023587 -0.000009750 0.000023317 0.000025807 -0.000040495 -0.000004694 0.000004332 -0.000001806 0.000034586 0.000027557 -0.000007672 -0.000014621 -0.000008517 0.000005048 -0.000008937 0.000000121 -0.000027464 -0.000068315 -0.000003812 -0.000012174 -0.000000805 -0.000033759 300.0852999999998 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000232853 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0852999999998 0 1 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28793.inp" -scrdir="/scratch/" chk=000232853-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 000232853 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000097 0.058918 0.016853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.700314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.7804573100 225 519 225 67 67 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 36 36 36 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 0 300.0852999999998 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421817 0.000000 7.878438 5.122868 0.000000 9.117100 6.541472 1.548883 0.000000 6.591989 4.249138 1.533074 2.548150 0.000000 6.818393 5.103694 2.588377 2.909857 1.409177 0.000000 9.290744 7.144280 2.543388 1.541723 2.899919 2.572454 0.000000 8.296137 6.598302 3.033959 2.537778 2.555142 1.525678 1.543582 0.000000 5.876150 4.889689 3.904948 4.344565 2.469581 1.450844 3.910587 2.572111 0.000000 8.260401 5.450578 1.555738 2.570382 2.546591 3.575314 3.224024 3.972171 4.797391 0.000000 5.346873 2.829943 2.531662 3.846869 1.424993 2.444147 4.316165 3.855112 2.817236 3.173801 0.000000 4.429955 3.718769 4.418089 5.241319 2.887739 2.524830 5.087897 3.913713 1.452833 5.178003 2.456979 0.000000 4.105882 2.413812 3.854441 5.023009 2.489057 2.882457 5.232369 4.407834 2.491329 4.460471 1.403615 1.449751 0.000000 6.587974 6.160137 5.096790 5.214466 3.786376 2.511278 4.465160 2.942562 1.436081 6.001334 4.252237 2.479965 3.796038 0.000000 3.806920 4.276414 5.847068 6.614456 4.317181 3.818466 6.364451 5.053919 2.483429 6.592879 3.787398 1.434444 2.534391 2.822044 0.000000 2.966394 1.265974 4.961890 6.291077 3.799869 4.371129 6.630941 5.894579 3.914581 5.334219 2.449727 2.630841 1.501068 5.106410 3.123864 0.000000 6.177552 6.488742 6.349300 6.574355 4.940613 3.796317 5.861320 4.338200 2.473540 7.220911 5.111775 2.858901 4.307992 1.396795 2.445956 5.354688 0.000000 4.853712 5.670059 6.666050 7.179945 5.153990 4.310188 6.688294 5.228220 2.860499 7.477410 4.921868 2.469269 3.809551 2.442726 1.397440 4.519157 1.425574 0.000000 2.031124 2.415460 6.221197 7.519225 4.983357 5.318142 7.645085 6.799983 4.590182 6.411938 3.753959 3.218893 2.621092 5.539587 3.167627 1.535431 5.486395 4.437097 0.000000 7.876040 4.861395 1.109639 2.170079 2.140419 3.348151 3.478146 3.920094 4.525270 2.156460 2.682839 4.821460 4.047505 5.776081 6.208340 4.960098 6.951934 7.134405 6.358608 0.000000 10.026960 7.274066 2.183979 1.106575 3.494308 3.977220 2.192852 3.504248 5.422924 2.697481 4.690978 6.284919 5.956844 6.283672 7.677853 7.135129 7.654680 8.269883 8.377089 2.582715 0.000000 9.211055 6.687799 2.187028 1.108755 2.900163 3.129700 2.172770 2.753318 4.435242 3.506487 4.115125 5.336208 5.199119 5.211987 6.632717 6.482159 6.523543 7.141054 7.790180 2.407151 1.781654 0.000000 9.381565 7.254645 2.771757 2.179778 3.168763 2.967127 1.107048 2.182774 4.238620 2.884934 4.475892 5.323853 5.392100 4.836983 6.609115 6.709916 6.197617 6.976510 7.599749 3.824789 2.548848 3.090319 0.000000 10.299890 8.203309 3.508624 2.190871 3.955860 3.500809 1.105902 2.176786 4.733548 4.160382 5.380084 6.011165 6.264633 5.043565 7.215340 7.688989 6.419803 7.392164 8.699171 4.329190 2.507248 2.539316 1.774883 0.000000 8.548792 7.188751 3.940634 3.482976 3.355934 2.167731 2.175570 1.106908 2.773236 4.616341 4.533814 4.171999 4.880962 2.733692 5.141671 6.344082 4.055788 5.102537 7.037964 4.909308 4.337524 3.805193 2.425503 2.573937 0.000000 8.651267 7.047970 3.641469 2.920564 3.186808 2.153326 2.178543 1.110886 2.915215 4.813366 4.418016 4.270918 4.885444 3.001765 5.272112 6.379466 4.316657 5.299454 7.344008 4.327402 3.875179 2.704650 3.078333 2.412704 1.769617 0.000000 9.225203 6.250944 2.199349 2.820785 3.504394 4.523959 3.679178 4.713528 5.819559 1.105622 4.138383 6.238391 5.477884 6.988515 7.661136 6.280647 8.246727 8.543253 7.401874 2.483437 2.497795 3.730472 3.351045 4.425183 5.390464 5.468955 0.000000 7.576763 4.697579 2.211703 3.535605 2.778834 3.966073 4.186704 4.686906 4.964104 1.104849 2.876339 5.034460 4.085095 6.275230 6.391838 4.687252 7.368855 7.420265 5.709860 2.515050 3.739716 4.357716 3.827830 5.184800 5.289349 5.544525 1.787655 0.000000 8.513158 6.013417 2.212471 2.844474 2.853863 3.514356 2.941467 3.704531 4.694282 1.105094 3.626461 5.225910 4.731952 5.751934 6.597064 5.693923 6.982383 7.352200 6.584563 3.093434 3.003436 3.902283 2.261842 3.849001 4.108854 4.687590 1.791282 1.782014 0.000000 5.522084 2.463816 2.701303 4.189332 2.181135 3.433802 4.927743 4.733133 3.913881 3.064651 1.096691 3.440725 2.143810 5.348620 4.666988 2.575369 6.179927 5.892526 3.954360 2.517983 4.845532 4.493006 5.021323 5.987836 5.468704 5.303126 3.870153 2.500128 3.750628 0.000000 7.676391 7.068818 5.221042 5.020789 4.133674 2.734296 4.050857 2.547982 2.191375 6.139959 4.893612 3.473745 4.678007 1.093568 3.915223 6.065789 2.150170 3.428510 6.565684 5.982991 6.034916 5.000679 4.477712 4.421203 2.125490 2.456910 7.044368 6.587581 5.799961 5.975305 0.000000 2.770461 3.885562 6.469181 7.387156 4.973927 4.708730 7.276541 6.038163 3.477705 7.146269 4.164554 2.195345 2.782224 3.914060 1.094025 2.809184 3.429119 2.148489 2.568274 6.704098 8.423375 7.398841 7.495626 8.173288 6.183748 6.267614 8.200960 6.796953 7.237327 4.860483 5.006521 0.000000 7.038864 7.566907 7.256771 7.324949 5.910198 4.674818 6.480066 4.953808 3.464190 8.137512 6.178771 3.954271 5.403366 2.165227 3.435623 6.428320 1.095388 2.188972 6.477541 7.894571 8.385601 7.235844 6.830181 6.896714 4.522637 4.813650 9.139958 8.351858 7.831836 7.255157 2.475621 4.327096 0.000000 4.871494 6.295756 7.741290 8.267167 6.222855 5.404668 7.767610 6.291692 3.955526 8.538409 5.898687 3.458711 4.694249 3.433330 2.162631 5.170624 2.189780 1.095331 4.856126 8.174284 9.359739 8.197915 8.051333 8.443755 6.117403 6.311953 9.610108 8.433662 8.411844 6.817985 4.328528 2.467911 2.520834 0.000000 2.562866 3.342722 6.309380 7.486848 4.969383 5.040725 7.389368 6.437302 4.152692 6.491628 3.956669 2.881358 2.742836 4.918564 2.655493 2.226568 4.766461 3.754497 1.097934 6.624366 8.388090 7.802414 7.294716 8.408265 6.513037 7.011846 7.542754 5.898132 6.488954 4.394217 5.937660 2.239849 5.703980 4.164523 0.000000 2.531074 2.628551 6.581835 7.973498 5.506103 6.001885 8.155551 7.463766 5.437129 6.533527 4.239683 4.149566 3.361273 6.450405 4.225930 2.155622 6.469355 5.467367 1.100878 6.693007 8.738601 8.344868 7.995281 9.238770 7.698232 8.103374 7.461576 5.697186 6.708737 4.211376 7.435909 3.654865 7.455095 5.872519 1.818452 0.000000 C17H17BrO 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 0 300.0852999999998 AuxInfo=1/0/N:10,17,18,7,4,14,15,8,11,19,3,9,6,12,5,13,16,1,2/CRV:2.3,3.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36BrO1CCC3C3CCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s5;s9;s11s12;s9;s12;s2s13;s14;s15s17;s1s16;s3;s4;s4;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5349840 0.1607392 0.1270607 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= 10878 NPrTT= 54720 LenC2= 10018 LenP2D= 32828. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -745.310993665187 -745.231975535682 0.079018129505 -745.427541234379 -0.195565698697 -744.004558356617 1.422982877762 -745.501427973543 -1.496869616926 -745.612888221283 -0.111460247741 -745.632248957656 -0.019360736373 -745.637066776837 -0.004817819181 -745.637752901408 -0.000686124571 -745.637792946644 -0.000040045235 -745.637795086455 -0.000002139812 -745.637795581848 -0.000000495393 -745.637795619588 -0.000000037739 -745.637795626699 -0.000000007111 -745.637795627264 -0.000000000565 -745.637795627282 -0.000000000019 -745.637795627331 -0.000000000049 -745.637795627289 0.000000000042 -745.637795627 18 7.329135128884e+02 -4.396679088098e+03 1.583347322272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173069. IVT= 173569 IEndB= 173569 NGot= 939524096 MDV= 616122503 LenX= 616122503 LenY= 616071437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329010311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 7.13D+02 1.59D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.09D+02 3.11D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.50D-01 8.82D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.66D-04 1.26D-03. 70 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.02D-08 2.69D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.92D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.02D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.662 7.428 239.385 -6.250 4.190 110.381 520.968 -5.572 515.771 -22.638 27.654 190.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3269.500S 2017-12-15T07:32:24.000+01:00 -18.76119 -10.00189 -9.95971 -9.93282 -9.93052 -9.92825 -9.92793 -9.92215 -9.91741 -9.91671 -9.91615 -9.91597 -9.91531 -9.91343 -9.91088 -9.90284 -9.89971 -9.89150 -0.95726 -0.81188 -0.77427 -0.75784 -0.74529 -0.72008 -0.70028 -0.67237 -0.66982 -0.65189 -0.62201 -0.58052 -0.57522 -0.56627 -0.53668 -0.51921 -0.48674 -0.47072 -0.46058 -0.44091 -0.43144 -0.42286 -0.41443 -0.40596 -0.39225 -0.39081 -0.38549 -0.38395 -0.37354 -0.36655 -0.36306 -0.35395 -0.35123 -0.34178 -0.33041 -0.32788 -0.32038 -0.31552 -0.30667 -0.29393 -0.28607 -0.28053 -0.27607 -0.25683 -0.24989 -0.24524 -0.22932 -0.21200 -0.20350 -0.11623 -0.07426 -0.05301 -0.03649 -0.00378 0.03446 0.04584 0.05191 0.06237 0.07364 0.08845 0.09285 0.10151 0.11165 0.11390 0.12011 0.12294 0.12459 0.12874 0.13130 0.13917 0.14210 0.14653 0.15037 0.15830 0.17095 0.17439 0.18456 0.18626 0.19091 0.19571 0.20046 0.20853 0.21666 0.21914 0.22429 0.22461 0.23850 0.24206 0.25061 0.25766 0.25965 0.27040 0.27559 0.27918 0.28790 0.29145 0.29837 0.30965 0.31472 0.31866 0.32532 0.33728 0.33994 0.34444 0.34735 0.35286 0.35803 0.36691 0.37578 0.38285 0.38641 0.39774 0.40119 0.40556 0.40842 0.41623 0.41637 0.42327 0.42729 0.43917 0.44827 0.45316 0.45881 0.46703 0.47384 0.48171 0.48909 0.49156 0.49890 0.51185 0.51963 0.52334 0.53560 0.55931 0.56510 0.57922 0.59004 0.59458 0.60696 0.61594 0.63203 0.64485 0.64778 0.65892 0.68810 0.70634 0.75944 0.77676 0.79380 0.82104 0.84725 0.85853 0.87597 0.91092 0.92321 0.92702 0.94546 0.96187 0.96629 0.97959 0.99067 0.99809 1.01999 1.03491 1.04502 1.06095 1.08930 1.10367 1.11059 1.11665 1.12913 1.13437 1.15331 1.15836 1.17919 1.19493 1.20290 1.22519 1.24783 1.25544 1.29004 1.32647 1.37154 1.40492 1.42275 1.46152 1.49227 1.65973 6.70947 22.29103 22.47633 22.52111 22.54384 22.56742 22.57739 22.59333 22.62945 22.63779 22.64338 22.67764 22.68088 22.69244 22.73138 22.76754 22.77903 22.82148 41.53627 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 Br O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.009837 -0.190959 -0.216236 -0.433077 0.367862 0.074053 -0.454133 -0.515834 0.209852 -0.733574 -0.643286 0.248880 0.193986 -0.401837 -0.345031 0.125050 -0.266208 -0.278445 -0.823411 0.232069 0.205059 0.210822 0.211324 0.213617 0.225105 0.230621 0.221167 0.231327 0.223113 0.279130 0.249387 0.252822 0.230926 0.235619 0.305100 0.315302 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 Br O C C C C C C C C C C C C C C C C C 0.009837 -0.190959 0.015833 -0.017196 0.367862 0.074053 -0.029192 -0.060108 0.209852 -0.057967 -0.364156 0.248880 0.193986 -0.152450 -0.092209 0.125050 -0.035282 -0.042826 -0.203009 0.00000 -1.85277979e+00 1.02531486e+00 7.81396096e-01 2.88661641e+02 7.42825719e+00 2.39385403e+02 -6.25020849e+00 4.19005694e+00 1.10381019e+02 -5.7907 -1.6964 -0.0006 -0.0005 -0.0004 5.2210 28.9098 49.9215 57.8165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8171 49.8476 57.8054 80.5030 98.7384 130.0475 139.9957 168.5960 189.8243 207.3498 227.0647 255.5295 269.6230 296.3607 331.6688 353.1295 387.5898 426.6181 434.2996 455.0753 472.3480 500.2365 522.9959 565.6186 571.2687 584.4668 619.0125 653.0958 683.9559 695.9233 715.5882 767.0936 779.3307 797.4422 834.5330 859.4665 870.9026 880.0398 890.2794 902.9969 925.2902 951.3361 969.7345 972.1262 982.0695 999.0060 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