Gaussian 09 GINC-KIMIK2025 CBGUSER 000288832 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.9785999999998 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27165.inp" -scrdir="/scratch/" chk=000288832.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 000288832 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 79 79 16 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 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 6 8 5 6 8 7 20 21 10 22 9 11 9 12 15 16 13 23 14 24 14 25 26 17 27 18 28 19 29 19 30 31 1.9862 1.9835 1.2005 1.5413 1.5255 1.5728 1.5035 1.1124 1.1092 1.5067 1.1254 1.4159 1.3891 1.4777 1.3909 1.4015 1.4058 1.4047 1.0871 1.4028 1.0911 1.3985 1.0914 1.089 1.3982 1.0908 1.3961 1.0927 1.3977 1.0892 1.3989 1.0895 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 4 4 4 7 7 20 2 2 2 4 4 10 5 5 9 3 3 4 7 7 8 6 6 15 7 7 13 9 9 14 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 6 8 6 8 8 7 20 21 20 21 21 4 10 22 10 22 22 9 11 11 4 9 9 8 12 12 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 109.8642 109.5835 103.4014 115.7928 105.82 111.6199 105.3452 111.4005 112.9258 110.7145 112.1282 104.4719 110.1315 110.7422 103.6593 112.9304 109.5142 109.4527 111.5115 128.0031 120.4835 124.1426 129.66 106.1965 110.4736 121.143 128.3834 122.6333 117.8493 119.5171 118.2718 121.2281 120.4999 118.3175 120.5019 121.1806 121.2646 119.1847 119.5507 120.5194 119.6218 119.8587 120.0728 120.6819 119.2435 120.1747 120.092 119.7249 120.2879 119.7311 119.9807 120.1514 119.779 120.0696 119.7953 120.1297 120.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 20 20 21 21 2 2 4 4 22 22 5 5 11 11 5 5 9 9 3 3 4 4 7 7 8 8 6 6 16 16 6 6 15 15 7 7 23 23 9 9 24 24 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 20 21 7 20 21 7 20 21 2 10 22 2 10 22 2 10 22 3 9 3 9 3 9 9 11 9 11 9 11 15 16 15 16 15 16 8 12 8 12 13 23 13 23 7 12 7 12 14 24 14 24 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 12 26 12 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 103.185 -136.716 -19.5102 -132.0357 -11.9367 105.2691 -7.8236 112.2755 -130.5187 67.4568 -168.1653 -45.9186 -57.4671 66.9109 -170.8425 -178.6134 -54.2354 68.0112 72.4955 -107.8316 -172.001 7.6719 -45.2191 134.4538 5.4223 -175.0696 -115.1283 64.3799 128.6279 -51.864 40.9606 -139.2383 -83.0827 96.7184 154.6362 -25.5627 -0.4945 179.4603 179.9552 -0.0899 -179.458 0.7052 0.011 -179.8258 175.0756 -4.8752 -4.5727 175.4765 0.0812 179.9927 -179.9727 -0.0612 -179.9139 -0.418 0.2882 179.7841 179.9261 -1.1273 -0.2664 178.6802 0.074 -179.8979 179.9121 -0.0598 0.0037 179.9126 -179.9072 0.0017 -0.0826 -179.9912 179.8892 -0.0194 -0.0585 179.723 -179.5616 0.2199 0.0141 179.9844 -178.9363 1.0339 -0.1951 179.7953 -179.9761 0.0143 0.217 -179.7734 -179.7532 0.2564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8750 LenP2D= 29229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 5.67D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00635 0.00835 0.01150 0.01411 0.01626 0.01729 0.02054 0.02059 0.02077 0.02080 0.02082 0.02096 0.02112 0.02117 0.02118 0.02124 0.02128 0.02134 0.02150 0.02241 0.03044 0.03488 0.04163 0.05153 0.05829 0.06242 0.06763 0.08058 0.09101 0.10242 0.10687 0.14112 0.14493 0.15197 0.15976 0.15996 0.15999 0.15999 0.16000 0.16000 0.16007 0.16019 0.17506 0.20419 0.21582 0.21963 0.22009 0.22036 0.22489 0.22961 0.23723 0.24307 0.24752 0.24985 0.27042 0.27170 0.27839 0.30254 0.30895 0.31215 0.31667 0.32696 0.32893 0.33929 0.34572 0.34663 0.34701 0.34808 0.34879 0.34918 0.34938 0.35044 0.35283 0.38553 0.41547 0.41816 0.41894 0.43770 0.44794 0.45322 0.45909 0.46014 0.46233 0.46578 0.48604 0.83215 RFO step: Lambda=-1.99527820D-07. 1 2 0.00129465 0.00000074 0.00000090 0.00000079 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 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 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 3.91690 3.87807 2.37336 2.92317 2.90982 2.98123 2.87737 2.09135 2.08036 2.88308 2.08055 2.67966 2.65988 2.79588 2.67085 2.68167 2.68447 2.67702 2.07028 2.66474 2.06907 2.68592 2.07100 2.06945 2.66680 2.07062 2.66871 2.06981 2.67268 2.07026 2.67079 2.06982 2.07037 1.88982 1.90293 1.76066 2.07743 1.84125 1.96420 1.82372 1.90653 1.96020 1.91872 1.98370 1.87049 1.92518 1.93426 1.79730 1.98338 1.88979 1.92438 1.94443 2.24691 2.09130 2.18484 2.24224 1.85610 1.92439 2.12794 2.23085 2.15335 2.05483 2.07491 2.07103 2.11223 2.09993 2.06202 2.09517 2.12596 2.11579 2.08570 2.08169 2.09822 2.09793 2.08702 2.10365 2.09017 2.08782 2.10321 2.08601 2.09372 2.09920 2.08862 2.09527 2.09862 2.08687 2.09770 2.08669 2.09789 2.09853 1.63081 -2.60002 -0.52721 -2.46773 -0.41537 1.65743 -0.24239 1.80996 -2.40042 1.10992 -2.98895 -0.84460 -1.06840 1.11591 -3.02292 3.04823 -1.05065 1.09371 1.39898 -1.74208 -2.91853 0.22361 -0.62658 2.51556 0.18619 -2.99128 -1.85779 1.24793 2.32898 -0.84848 0.74559 -2.41092 -1.43386 1.69281 2.72409 -0.43243 -0.04507 3.09720 3.12877 -0.01214 -3.09873 0.04311 0.00437 -3.13698 3.02787 -0.11446 -0.11429 3.02657 0.01065 -3.13937 -3.13013 0.00303 3.11403 -0.08757 -0.01248 3.06911 -3.11421 0.00358 0.01315 3.13094 0.00442 -3.13780 -3.13742 0.00355 -0.00168 3.13537 -3.13469 0.00237 -0.00581 3.14030 3.13641 -0.00067 0.00279 3.12934 -3.07888 0.04768 -0.00414 3.14130 -3.12182 0.02362 0.00640 3.13585 -3.12010 0.00936 -0.00572 -3.13517 3.13200 0.00255 -0.00002 0.00001 0.00018 -0.00002 0.00011 0.00005 -0.00002 -0.00005 0.00002 0.00004 0.00000 -0.00007 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00006 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00008 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00024 0.00003 0.00012 0.00008 0.00006 -0.00010 0.00001 -0.00009 0.00001 -0.00009 -0.00001 -0.00002 0.00003 -0.00011 0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00006 -0.00002 0.00003 -0.00001 0.00006 0.00002 0.00005 -0.00004 0.00037 0.00029 -0.00012 -0.00008 -0.00005 -0.00001 0.00012 0.00000 0.00021 0.00009 -0.00008 0.00004 -0.00013 -0.00001 0.00018 0.00014 0.00013 -0.00013 0.00032 0.00033 -0.00005 -0.00002 0.00003 0.00021 -0.00001 -0.00016 0.00001 0.00001 -0.00001 -0.00009 -0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00020 -0.00012 -0.00032 0.00012 0.00007 0.00000 0.00017 -0.00026 -0.00007 0.00006 0.00002 0.00008 0.00011 -0.00015 -0.00001 -0.00018 0.00027 -0.00002 0.00002 0.00007 -0.00008 0.00005 0.00000 -0.00005 0.00015 0.00010 -0.00025 0.00000 -0.00005 0.00006 0.00007 0.00004 -0.00011 -0.00003 0.00020 -0.00017 -0.00003 -0.00010 0.00014 -0.00002 -0.00012 0.00015 -0.00003 0.00000 0.00003 -0.00005 0.00008 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00088 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-0.00017 0.00071 0.00059 -0.00003 0.00006 0.00002 0.00010 0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00006 -0.00008 -0.00002 0.00012 0.00013 0.00049 0.00049 -0.00027 -0.00028 -0.00015 -0.00015 0.00033 -0.00004 0.00032 -0.00004 -0.00025 0.00011 -0.00025 0.00012 3.91684 3.87825 2.37361 2.92311 2.91019 2.98146 2.87732 2.09124 2.08041 2.88320 2.08053 2.67949 2.65992 2.79578 2.67088 2.68158 2.68445 2.67698 2.07029 2.66474 2.06904 2.68595 2.07099 2.06945 2.66681 2.07064 2.66870 2.06980 2.67265 2.07026 2.67078 2.06982 2.07037 1.88997 1.90262 1.76047 2.07770 1.84136 1.96410 1.82383 1.90650 1.95999 1.91891 1.98353 1.87062 1.92521 1.93407 1.79718 1.98350 1.88992 1.92439 1.94450 2.24695 2.09121 2.18487 2.24223 1.85609 1.92454 2.12806 2.23058 2.15340 2.05474 2.07496 2.07109 2.11226 2.09983 2.06198 2.09530 2.12587 2.11577 2.08561 2.08180 2.09820 2.09785 2.08713 2.10362 2.09017 2.08782 2.10316 2.08608 2.09369 2.09922 2.08857 2.09530 2.09864 2.08681 2.09773 2.08667 2.09791 2.09854 1.63219 -2.59838 -0.52558 -2.46642 -0.41381 1.65899 -0.24091 1.81170 -2.39868 1.10985 -2.98916 -0.84462 -1.06862 1.11556 -3.02308 3.04770 -1.05131 1.09323 1.39737 -1.74375 -2.92001 0.22206 -0.62769 2.51438 0.18524 -2.99203 -1.85884 1.24707 2.32776 -0.84952 0.74428 -2.41144 -1.43516 1.69230 2.72253 -0.43319 -0.04510 3.09740 3.12857 -0.01211 -3.09893 0.04287 0.00438 -3.13701 3.02879 -0.11378 -0.11330 3.02732 0.01060 -3.13944 -3.12991 0.00324 3.11419 -0.08777 -0.01312 3.06811 -3.11425 0.00342 0.01386 3.13153 0.00439 -3.13775 -3.13740 0.00364 -0.00165 3.13535 -3.13464 0.00236 -0.00580 3.14036 3.13633 -0.00069 0.00291 3.12947 -3.07839 0.04817 -0.00441 3.14103 -3.12197 0.02346 0.00673 3.13582 -3.11977 0.00931 -0.00598 -3.13506 3.13175 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000024 0.005207 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.152229e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 6 8 5 6 8 7 20 21 10 22 9 11 9 12 15 16 13 23 14 24 14 25 26 17 27 18 28 19 29 19 30 31 2.0727 2.0522 1.2559 1.5469 1.5398 1.5776 1.5226 1.1067 1.1009 1.5257 1.101 1.418 1.4075 1.4795 1.4134 1.4191 1.4206 1.4166 1.0955 1.4101 1.0949 1.4213 1.0959 1.0951 1.4112 1.0957 1.4122 1.0953 1.4143 1.0955 1.4133 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 5 5 6 4 4 4 7 7 20 2 2 2 4 4 10 5 5 9 3 3 4 7 7 8 6 6 15 7 7 13 9 9 14 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 6 8 6 8 8 7 20 21 20 21 21 4 10 22 10 22 22 9 11 11 4 9 9 8 12 12 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 108.2785 109.0297 100.8781 119.028 105.4956 112.5403 104.4914 109.2364 112.3113 109.9346 113.6575 107.1714 110.3047 110.8249 102.9775 113.6393 108.2772 110.2589 111.4078 128.7386 119.8227 125.1822 128.4711 106.3466 110.2596 121.9222 127.8182 123.3779 117.733 118.8837 118.661 121.0217 120.3172 118.1452 120.0442 121.8088 121.2259 119.5019 119.2722 120.2191 120.2027 119.5776 120.5303 119.7577 119.6233 120.5048 119.5197 119.9615 120.2756 119.669 120.0499 120.2418 119.5687 120.1891 119.5588 120.2004 120.2371 -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 = 0.0|-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 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 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 20 20 21 21 2 2 4 4 22 22 5 5 11 11 5 5 9 9 3 3 4 4 7 7 8 8 6 6 16 16 6 6 15 15 7 7 23 23 9 9 24 24 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 20 21 7 20 21 7 20 21 2 10 22 2 10 22 2 10 22 3 9 3 9 3 9 9 11 9 11 9 11 15 16 15 16 15 16 8 12 8 12 13 23 13 23 7 12 7 12 14 24 14 24 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 12 26 12 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 93.4385 -148.9701 -30.207 -141.3906 -23.7992 94.9638 -13.8882 103.7033 -137.5337 63.5938 -171.2544 -48.3918 -61.2148 63.937 -173.2004 174.6504 -60.1978 62.6648 80.1555 -99.8136 -167.2193 12.8116 -35.9001 144.1308 10.6677 -171.3875 -106.4435 71.5014 133.441 -48.6142 42.7193 -138.1357 -82.1539 96.9911 156.0787 -24.7763 -2.5825 177.4566 179.2652 -0.6957 -177.5443 2.4697 0.2501 -179.7358 173.484 -6.558 -6.5483 173.4097 0.6103 -179.8728 -179.3433 0.1736 178.4208 -5.0172 -0.7149 175.8471 -178.4311 0.2052 0.7535 179.3898 0.253 -179.7829 -179.7609 0.2031 -0.0964 179.6434 -179.6044 0.1355 -0.3328 179.9257 179.7031 -0.0384 0.1598 179.2982 -176.4068 2.7316 -0.237 179.9835 -178.8673 1.3531 0.3668 179.6712 -178.7684 0.5361 -0.328 -179.6322 179.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.9785999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543625 0.000000 3.300431 4.895090 0.000000 1.986152 2.888688 2.456523 0.000000 2.898395 3.301836 3.635408 1.541278 0.000000 2.881514 1.983539 2.983623 1.525514 2.597857 0.000000 3.695979 4.745989 3.543933 2.421266 1.503501 3.664836 0.000000 2.804729 4.338426 1.200543 1.572793 2.484133 2.562990 2.377375 0.000000 3.661305 5.198556 2.426792 2.440030 2.413806 3.651181 1.415888 1.477682 0.000000 4.269506 2.884688 3.309583 2.527514 3.176008 1.506687 3.913995 2.989780 3.828231 0.000000 4.892972 5.852241 4.803003 3.782022 2.600405 4.974645 1.389139 3.690539 2.435157 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0.34951 0.89994 -0.01337 -0.03340 -0.42828 -2.16032 -0.01795 0.05070 -0.03123 -0.02787 -0.09749 0.06166 0.06445 -0.01903 0.02086 -0.08490 0.02016 -0.03854 0.04762 0.03159 0.01744 0.02261 0.00450 0.01665 -0.03135 0.00311 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21469 0.76743 1.30905 0.98185 1.35201 0.47320 0.21051 0.50565 0.02936 0.02099 0.03333 1.21318 0.76785 1.30015 1.22793 1.13012 0.47653 0.41784 0.33506 0.02799 0.02149 0.02378 1.13243 0.85918 0.97425 0.84422 1.15299 1.15304 1.10446 0.35508 0.35985 0.19264 1.17456 0.81372 0.71943 0.73882 0.86597 0.74497 0.89462 0.08580 0.14879 0.18501 1.17421 0.81405 0.71848 0.68083 0.90252 0.91254 0.88145 0.18727 0.15687 0.13473 1.17446 0.81387 0.71297 0.88706 0.85759 0.86299 0.84497 0.10734 0.15302 0.32182 1.17438 0.81376 0.76173 0.39393 0.84502 0.82087 0.92696 0.02419 0.04618 -0.19422 1.17457 0.81359 0.79148 0.30438 0.82353 0.79614 0.87589 0.15233 0.10077 0.08849 1.17430 0.81377 0.75387 0.43549 0.86468 0.85712 0.91702 0.08082 0.09584 -0.19208 1.17434 0.81392 0.75428 0.34642 0.80914 0.86651 0.93484 0.16980 -0.17629 -0.25546 1.17432 0.81403 0.75060 0.54337 0.85527 0.84002 0.94795 0.11949 0.14628 0.21244 1.17437 0.81398 0.75661 0.54612 0.84130 0.82012 0.96005 0.12644 0.14400 0.19825 1.17442 0.81410 0.76108 0.51444 0.85179 0.82483 0.93000 0.16349 0.15736 0.01990 1.17438 0.81413 0.75583 0.51797 0.86195 0.84419 0.91652 0.16766 0.19788 -0.02107 1.17435 0.81397 0.75359 0.53233 0.78916 0.90397 0.93677 0.20927 0.06333 0.16259 1.17437 0.81399 0.75548 0.54832 0.78193 0.90747 0.93684 0.18980 0.12334 0.16988 1.17438 0.81410 0.75549 0.52056 0.78428 0.90060 0.93957 0.19654 0.08058 0.08984 1.17438 0.81410 0.75589 0.51581 0.78327 0.89862 0.94077 0.20688 0.05343 0.09636 1.17439 0.81413 0.75677 0.52642 0.78436 0.91501 0.91902 0.22288 0.15937 -0.03499 0.50529 0.24054 0.50418 0.20626 0.49972 0.15496 0.51857 0.22647 0.51404 0.21194 0.51741 0.24614 0.51769 0.24110 0.51714 0.24173 0.51423 0.21802 0.51897 0.24797 0.51823 0.24506 0.51871 0.24502 -1.5889 4.1224 -2.2825 4.9727 -122.0136 -130.3872 -123.4818 0.4570 5.5732 1.0675 3.2806 -5.0930 1.8124 0.4570 5.5732 1.0675 -92.0483 190.9497 3.4383 -16.0916 105.6330 13.0762 -14.6031 66.9950 15.4996 -4.8715 -3835.8211 -2774.1657 -1126.2245 29.1082 56.2861 173.5847 -75.9489 47.8962 -41.3923 -984.5004 -738.0896 -631.2494 -31.6447 6.7757 27.8553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.9785999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572288 0.000000 3.425128 4.979019 0.000000 2.072736 2.962361 2.519802 0.000000 2.949619 3.470155 3.691714 1.546873 0.000000 2.957794 2.052186 3.011970 1.539809 2.659961 0.000000 3.611214 4.942720 3.592850 2.426934 1.522638 3.774112 0.000000 2.831832 4.424081 1.255927 1.577600 2.487084 2.592725 2.377537 0.000000 3.582308 5.353718 2.465423 2.447780 2.430098 3.740181 1.418017 1.479513 0.000000 4.381847 2.960622 3.389334 2.565660 3.247190 1.525658 4.139902 3.106356 4.058594 0.000000 4.773041 6.101509 4.859125 3.806158 2.642328 5.122474 1.407549 3.704850 2.444828 5.372474 0.000000 4.732042 6.756297 3.132587 3.831590 3.775027 5.062958 2.475438 2.598237 1.413351 5.233548 2.865467 0.000000 5.670799 7.354429 5.217426 4.798131 3.891805 6.145534 2.429139 4.258974 2.792236 6.300074 1.416618 2.454818 0.000000 5.660664 7.638095 4.520286 4.814537 4.336465 6.126339 2.828627 3.838303 2.422029 6.246059 2.472775 1.410121 1.421330 0.000000 5.296044 3.310678 4.585907 3.389145 3.451899 2.592996 4.381092 4.073238 4.652840 1.419077 5.370678 5.801940 6.384724 6.572689 0.000000 5.137690 4.166200 3.173151 3.444674 4.338401 2.522444 4.906721 3.388006 4.437451 1.420559 6.139539 5.356304 6.828677 6.497246 2.445249 0.000000 6.616207 4.650425 5.384760 4.635226 4.622132 3.879349 5.287468 5.017723 5.461432 2.457628 6.115118 6.403084 6.964090 7.093732 1.411212 2.822324 0.000000 6.491089 5.294316 4.248143 4.676674 5.316953 3.833618 5.730423 4.480288 5.279440 2.459478 6.799837 6.002488 7.372769 7.023728 2.823042 1.412221 2.443349 0.000000 7.133977 5.498690 5.248066 5.170012 5.439074 4.369342 5.899777 5.191957 5.741476 2.845139 6.790381 6.495822 7.436391 7.306809 2.450373 2.449969 1.414319 1.413324 0.000000 3.879638 3.376134 4.199734 2.178444 1.106692 2.720044 2.166160 3.098123 3.073660 2.835683 3.048868 4.345872 4.309270 4.834751 2.617596 4.036145 3.712295 4.818345 4.690185 0.000000 2.878187 3.433098 4.549338 2.213084 1.100878 3.231432 2.208076 3.365580 3.278803 4.050297 2.975469 4.556198 4.319638 4.962286 4.164394 5.251973 5.404168 6.280541 6.348991 1.776536 0.000000 2.961456 2.537402 2.821630 2.155576 3.560528 1.100979 4.519737 2.831318 4.210269 2.168648 5.915334 5.424805 6.825697 6.625917 3.454267 2.623707 4.607407 4.024089 4.839636 3.778222 4.081192 0.000000 5.233652 6.207052 5.771674 4.342338 2.935887 5.563409 2.184220 4.561535 3.445737 5.822143 1.095542 3.960938 2.184913 3.463452 5.609317 6.753201 6.361552 7.389202 7.215050 3.170050 2.953932 6.450962 0.000000 5.132579 7.270672 2.951909 4.346665 4.606210 5.428941 3.461165 2.877208 2.178513 5.560677 3.960113 1.094903 3.458860 2.194274 6.294074 5.417384 6.819897 6.020822 6.696216 5.170678 5.429582 5.598353 5.055637 0.000000 6.634763 8.271919 6.306208 5.831323 4.804977 7.170718 3.422810 5.353942 3.888111 7.289374 2.176450 3.441043 1.095925 2.178189 7.254457 7.843245 7.758609 8.311103 8.271419 5.146521 5.107586 7.888121 2.509341 4.359972 0.000000 6.617330 8.709225 5.273828 5.852569 5.430902 7.139040 3.923544 4.759870 3.422377 7.204458 3.457148 2.177472 2.180831 1.095105 7.541069 7.329008 7.959834 7.759058 8.063413 5.908049 6.045387 7.580045 4.357050 2.538185 2.497742 0.000000 5.208220 2.918792 5.176387 3.460931 3.190158 2.822450 4.322861 4.459139 4.902931 2.181262 5.198223 6.140235 6.369602 6.776316 1.095725 3.439458 2.172738 3.917453 3.439220 2.245924 3.655967 3.817283 5.234796 6.774121 7.171915 7.796973 0.000000 4.889872 4.476711 2.636353 3.519256 4.697274 2.699601 5.172191 3.221904 4.464708 2.179667 6.477344 5.296056 7.071817 6.570186 3.438095 1.095297 3.917536 2.176934 3.441301 4.637330 5.584803 2.372013 7.193646 5.178761 8.130508 7.351082 4.345902 0.000000 7.403313 5.242988 6.379188 5.433988 5.165431 4.763042 5.818099 5.903350 6.177477 3.446654 6.457708 7.087090 7.327827 7.612768 2.173072 3.917744 1.095533 3.437724 2.179968 4.138787 5.843722 5.572110 6.549027 7.591518 8.011634 8.463335 2.495513 5.012997 0.000000 7.199222 6.235975 4.598943 5.491978 6.236903 4.694794 6.514041 5.069051 5.880625 3.447720 7.570273 6.423185 7.998048 7.486152 3.918310 2.172705 3.438664 1.095301 2.180373 5.819007 7.231639 4.698971 8.240449 6.264815 8.933620 8.114117 5.012542 2.499829 4.347017 0.000000 8.211409 6.542755 6.169610 6.230253 6.422432 5.464813 6.779120 6.161217 6.607919 3.940727 7.556673 7.228953 8.104025 7.955745 3.443217 3.443339 2.181634 2.181129 1.095594 5.630312 7.337906 5.911575 7.962414 7.386632 8.869705 8.628219 4.343161 4.346889 2.514040 2.515822 0.000000 0.2843616 0.2238824 0.1582840 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8676 LenP2D= 28823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -717.680995660781 -717.689261628569 -0.008265967788 -717.863552789396 -0.174291160826 -717.871237135075 -0.007684345679 -717.949109327350 -0.077872192275 -717.949962351750 -0.000853024399 -717.950328495296 -0.000366143546 -717.950392119481 -0.000063624185 -717.950396692680 -0.000004573199 -717.950396938230 -0.000000245550 -717.950397005416 -0.000000067187 -717.950397009658 -0.000000004242 -717.950397009955 -0.000000000297 -717.950397009988 -0.000000000033 -717.950397009999 -0.000000000011 -717.950397010 15 6.974101448731e+02 -4.252057726158e+03 1.540090511984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 939524096 MDV= 664728159 LenX= 664728159 LenY= 664681062 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.25115194e-01 1.62186042e+00 -8.98004533e-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 35 35 8 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 -0.008010017 -0.018463663 0.004384095 0.008275890 -0.013767689 -0.012516438 0.021080565 0.001919798 0.080899921 0.001338557 0.009195287 -0.008541594 0.002253113 -0.004174491 -0.014678892 0.005353873 -0.006919867 0.022756261 0.005937717 -0.005249025 0.007944840 -0.020390871 -0.000125465 -0.072372019 0.005570822 -0.006910480 -0.007615881 -0.001173370 -0.005258057 0.000728507 -0.002962142 0.001561614 -0.005825898 -0.005374995 0.007491846 0.011147818 -0.006171810 0.003451859 -0.012408694 -0.004109558 0.005724917 0.011818224 -0.002243897 0.002536609 -0.007988255 -0.000099828 -0.004277070 0.008204233 0.000464280 0.003842593 -0.009289773 0.002338812 0.005262739 0.008784070 0.004391264 0.009854165 0.001052140 -0.002508659 -0.001316060 0.004681713 0.001601549 0.001348614 0.004227548 -0.006438211 0.006646195 -0.011016383 -0.000024581 -0.000999985 -0.005607786 0.000147017 0.000279891 0.002847326 -0.002321422 0.001760301 -0.001448184 -0.002967196 0.002778267 0.001232058 0.002212386 -0.002361247 -0.002014119 -0.000092669 -0.001701738 0.000884067 0.000798252 0.002127066 -0.003768342 0.001028910 0.001522591 0.003490195 0.002096218 0.004220483 0.000009243 0.080899921 0.013243332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.962873504117 -717.962885628524 -0.000012124407 -717.962884374187 0.000001254337 -717.962885924553 -0.000001550367 -717.962885992681 -0.000000068128 -717.962886000726 -0.000000008045 -717.962886001806 -0.000000001081 -717.962886001948 -0.000000000141 -717.962886001951 -0.000000000003 -717.962886002 9 6.965489335894e+02 -4.201426049143e+03 1.515297807731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 939524096 MDV= 664728159 LenX= 664728159 LenY= 664681062 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= 23436 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 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 -18.773509 -10.008903 -9.993956 -9.981399 -9.943031 -9.936318 -9.935173 -9.932131 -9.931810 -9.931708 -9.929685 -9.929175 -9.919878 -9.919019 -9.918575 -9.917468 -9.917156 -0.969731 -0.827202 -0.801459 -0.780586 -0.747785 -0.725723 -0.707284 -0.701139 -0.686796 -0.670113 -0.641077 -0.617360 -0.565356 -0.558982 -0.549667 -0.532049 -0.506773 -0.474616 -0.453147 -0.448120 -0.440694 -0.435686 -0.423569 -0.414101 -0.405869 -0.392852 -0.388954 -0.385249 -0.378581 -0.369731 -0.364195 -0.347791 -0.342975 -0.333195 -0.331499 -0.326960 -0.321561 -0.309633 -0.306329 -0.261622 -0.254713 -0.248999 -0.248470 -0.245654 -0.239257 -0.237679 -0.228864 -0.219322 -0.123835 -0.082843 -0.060521 -0.056569 -0.048589 -0.038961 -0.010543 0.031756 0.034722 0.045917 0.061799 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1.194940 1.207391 1.241643 1.271290 1.293431 1.333129 1.388151 1.447699 1.496166 1.719691 7.187229 7.411626 22.275926 22.325734 22.483064 22.508738 22.543187 22.556691 22.561801 22.592018 22.623738 22.643222 22.654405 22.669688 22.683835 22.690923 22.766840 22.771568 41.555053 29.116396 15.954599 15.959309 15.958539 15.953440 15.955275 15.956208 15.952468 15.953494 15.955016 15.954595 15.956032 15.954403 15.955854 15.955846 15.955093 15.955211 2.636986 1.411882 1.389910 1.353334 1.098140 0.897392 1.638619 1.192751 1.599128 1.471203 1.535121 1.528281 1.507077 1.445650 1.460465 1.471941 1.276195 1.015294 1.445089 1.194586 1.138491 1.310854 1.344655 1.358729 1.260475 1.358461 1.325717 1.247787 1.572769 1.457991 1.367222 1.180531 1.328261 1.378587 1.017207 1.340048 1.421430 1.350419 1.336284 0.877137 1.015235 0.955024 1.024321 0.990966 1.013049 1.174581 1.107659 2.049752 1.608870 1.419422 1.399562 1.485171 1.407537 1.477386 1.741214 0.406361 0.301337 0.328056 0.473461 0.498782 0.486950 1.333901 1.595798 1.387100 1.045892 1.173929 1.277622 1.281616 1.264251 1.134243 1.214991 1.197314 1.650600 1.449417 1.421890 1.437772 1.353147 1.455231 1.226144 1.151506 1.379391 1.210674 1.419154 1.176729 1.184894 1.356528 1.404611 1.453219 1.328769 1.289138 1.308363 1.524317 1.521149 1.642215 1.759030 1.578160 1.897833 1.552073 1.753800 1.844823 1.674688 1.727458 1.582040 1.806845 1.672605 1.822569 1.671493 1.863930 1.364640 1.551902 1.658687 1.647885 1.795811 1.891001 1.928750 1.725951 2.013395 1.652776 1.948087 1.664300 1.517783 1.808962 1.783575 1.835127 1.785272 1.914792 1.827775 1.874074 1.860347 1.875981 1.781753 1.885521 2.020217 1.788331 2.159498 3.038837 2.935771 2.227991 2.071503 2.309986 2.130155 2.045957 2.220748 2.048723 2.714740 2.485370 2.231629 2.402214 2.362566 2.645380 2.420824 2.701061 2.756284 2.884159 2.893673 2.955863 2.853095 2.960510 2.891261 3.041025 3.057539 3.022513 2.939802 3.125167 2.796158 2.642633 2.882753 2.907456 2.736283 2.719529 2.659952 2.915890 2.711335 2.716067 2.747075 2.730937 2.884896 2.875304 2.932660 5.210664 3.357611 3.428497 57.397892 57.407381 57.415668 57.409323 57.406084 57.403144 57.407299 57.406031 57.392425 57.383728 57.394100 57.398377 57.393459 57.382462 57.383397 57.383713 105.840753 6.965489335894D+02 PT2992.400S 2018-04-14T03:47:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O 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 0.101927 0.058067 -0.128146 -0.371688 -0.562950 -0.736086 0.387195 0.078836 0.199177 0.562504 -0.403777 -0.381242 -0.211415 -0.229435 -0.339330 -0.401428 -0.255936 -0.239513 -0.237360 0.254170 0.289562 0.345314 0.254955 0.274019 0.236454 0.241205 0.241132 0.267752 0.233064 0.236707 0.236267 0.00000 -9.93632 -9.93517 -9.93213 -9.93181 -9.93171 -9.92969 -9.92918 -9.91988 -9.91902 -9.91857 -9.91747 -9.91716 -0.96973 -0.82720 -0.80146 -0.78059 -0.74778 -0.72572 -0.70728 -0.70114 -0.68680 -0.67011 -0.64108 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0.53260 0.54456 0.56045 0.57033 0.59900 0.60181 0.60534 0.61272 0.62799 0.63401 0.64607 0.66558 0.67519 0.69012 0.69950 0.71420 0.73965 0.75343 0.79840 0.81273 0.84196 0.86721 0.89289 0.89969 0.91129 0.92167 0.94098 0.95459 0.96618 0.98698 1.00395 1.01565 1.03664 1.06607 1.08582 1.10820 1.13227 1.14592 1.14962 1.15301 1.19494 1.20739 1.24164 1.27129 1.29343 1.33313 1.38815 1.44770 1.49617 1.71969 7.18723 7.41163 22.27593 22.32573 22.48306 22.50874 22.54319 22.55669 22.56180 22.59202 22.62374 22.64322 22.65441 22.66969 22.68384 22.69092 22.76684 22.77157 41.55505 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 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 -18.77351 -10.00890 -9.99396 -9.98140 -9.94303 -9.93632 -9.93517 -9.93213 -9.93181 -9.93171 -9.92969 -9.92918 -9.91988 -9.91902 -9.91857 -9.91747 -9.91716 -0.96973 -0.82720 -0.80146 -0.78059 -0.74778 -0.72572 -0.70728 -0.70114 -0.68680 -0.67011 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-0.04157 0.04653 -0.02465 0.01462 0.01039 0.01976 0.02886 -0.02902 0.00157 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21664 0.76373 1.28742 0.98771 1.35394 0.47373 0.24216 0.52371 0.02687 0.02031 0.03344 1.21467 0.76736 1.29769 1.18590 1.16215 0.48973 0.40599 0.38172 0.02868 0.02091 0.02566 1.13254 0.85911 0.97752 0.86876 1.17435 1.12635 1.06576 0.37819 0.37237 0.21809 1.17467 0.81372 0.72520 0.72517 0.85159 0.71869 0.89009 0.07486 0.16261 0.15758 1.17422 0.81406 0.71976 0.68789 0.89325 0.91755 0.88183 0.16968 0.17005 0.13867 1.17452 0.81388 0.71673 0.89708 0.84472 0.83707 0.85717 0.09742 0.14781 0.31506 1.17441 0.81379 0.75980 0.41563 0.85580 0.79861 0.92143 0.00006 0.07746 -0.19463 1.17465 0.81362 0.78956 0.34968 0.83076 0.76716 0.85730 0.15792 0.11037 0.07848 1.17432 0.81380 0.75282 0.44720 0.86918 0.84150 0.91482 0.04704 0.12305 -0.19343 1.17439 0.81397 0.75320 0.38115 0.80843 0.85094 0.92699 0.15337 -0.14106 -0.25438 1.17436 0.81405 0.75038 0.55964 0.86194 0.81868 0.94213 0.10358 0.16715 0.20687 1.17440 0.81400 0.75658 0.55939 0.85119 0.79634 0.95677 0.11479 0.15903 0.18969 1.17446 0.81413 0.76121 0.52692 0.86653 0.80027 0.92027 0.15176 0.17537 0.01794 1.17441 0.81416 0.75599 0.53057 0.87428 0.82177 0.90811 0.15331 0.20716 -0.01470 1.17439 0.81400 0.75327 0.54963 0.78942 0.89185 0.93079 0.21000 0.07147 0.16637 1.17440 0.81402 0.75599 0.56216 0.78268 0.89096 0.93377 0.18801 0.12136 0.16475 1.17441 0.81413 0.75549 0.53078 0.78647 0.88611 0.93411 0.19677 0.07744 0.08833 1.17442 0.81413 0.75607 0.52520 0.78499 0.88407 0.93556 0.19812 0.06906 0.09073 1.17443 0.81416 0.75689 0.53789 0.78621 0.90143 0.91154 0.22173 0.16166 -0.03235 0.50640 0.22695 0.50680 0.20286 0.50797 0.14898 0.51457 0.23613 0.51147 0.21460 0.51494 0.25097 0.51461 0.24667 0.51381 0.23646 0.51237 0.22236 0.51576 0.25354 0.51525 0.25085 0.51537 0.25125 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 Br Br O 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 0.070332 0.019532 -0.173041 -0.294162 -0.566951 -0.701461 0.377647 0.070484 0.209700 0.532998 -0.398787 -0.372177 -0.208846 -0.225071 -0.351197 -0.388090 -0.244032 -0.232356 -0.233593 0.266647 0.290347 0.343049 0.249299 0.273925 0.234095 0.238717 0.249730 0.265271 0.230706 0.233906 0.233380 0.00000 -6.42256254e-01 1.70954567e+00 -9.58220677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6325 4.3452 -2.4356 5.2419 -119.2748 -132.3090 -123.5931 1.1197 5.0811 0.7984 5.7842 -7.2500 1.4659 1.1197 5.0811 0.7984 -97.0396 189.5342 4.6289 -10.6834 116.4682 10.4356 -11.9941 65.8181 16.9127 -4.9457 -4275.2897 -2721.5110 -1109.6609 7.5277 47.9491 165.7449 -91.1125 46.1720 -66.1457 -1054.9087 -806.7537 -618.6512 -38.4655 2.0289 22.8970 0 -717.962886 9.702E-9 3.791E-5 4.3003784,-5.3902183,1.0898399,0.8324395,3.7776761,0.5935982 C01 [X(C16H12Br2O1)] -0.6422563 1.7095457 -0.9582207 @ 0.000027671 0.000012942 0.000009663 0.000018579 -0.000000146 -0.000001425 0.000039882 -0.000002180 0.000172121 -0.000044241 0.000048220 -0.000135816 -0.000005728 0.000047834 0.000017049 0.000020554 -0.000032487 0.000062531 0.000020298 -0.000015487 0.000036315 -0.000121977 0.000004104 -0.000102022 0.000013832 -0.000014184 -0.000121361 -0.000004363 0.000099290 -0.000042215 -0.000012626 0.000008300 0.000026276 0.000027198 -0.000016449 0.000043245 0.000005687 -0.000003844 -0.000000805 -0.000000893 -0.000007366 -0.000022102 -0.000000066 -0.000010765 0.000033345 0.000023133 -0.000032450 0.000003315 0.000011174 0.000003396 0.000030187 -0.000002622 -0.000001102 -0.000021145 -0.000022147 -0.000005059 -0.000002194 -0.000026133 -0.000026101 0.000023669 -0.000015298 -0.000026100 0.000007208 0.000023472 -0.000010493 -0.000006307 -0.000003758 0.000006883 -0.000001833 -0.000015851 0.000004363 -0.000017596 0.000008811 -0.000015815 -0.000011517 0.000003820 -0.000009277 0.000007101 0.000040410 -0.000009307 0.000003179 0.000010666 0.000008560 -0.000002228 -0.000006312 0.000000407 0.000004885 -0.000010627 -0.000001861 0.000003144 -0.000002547 -0.000003823 0.000005332 367.9785999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000288832 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.9785999999998 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12073.inp" -scrdir="/scratch/" chk=000288832-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288832 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 79 79 16 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 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000273 0.000073 0.021494 0.008072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.6164141962 216 494 216 65 65 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 31 31 31 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 0 367.9785999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572289 0.000000 3.425128 4.979019 0.000000 2.072736 2.962361 2.519803 0.000000 2.949619 3.470155 3.691714 1.546873 0.000000 2.957794 2.052187 3.011970 1.539808 2.659961 0.000000 3.611215 4.942720 3.592850 2.426934 1.522638 3.774111 0.000000 2.831832 4.424082 1.255927 1.577601 2.487084 2.592724 2.377537 0.000000 3.582308 5.353719 2.465423 2.447780 2.430099 3.740181 1.418017 1.479513 0.000000 4.381846 2.960622 3.389334 2.565660 3.247190 1.525658 4.139901 3.106355 4.058594 0.000000 4.773041 6.101509 4.859124 3.806158 2.642328 5.122473 1.407549 3.704849 2.444828 5.372474 0.000000 4.732042 6.756298 3.132587 3.831591 3.775027 5.062958 2.475438 2.598237 1.413351 5.233548 2.865467 0.000000 5.670799 7.354429 5.217425 4.798130 3.891804 6.145533 2.429138 4.258973 2.792236 6.300073 1.416618 2.454817 0.000000 5.660664 7.638095 4.520285 4.814537 4.336465 6.126338 2.828626 3.838303 2.422029 6.246059 2.472775 1.410121 1.421329 0.000000 5.296045 3.310678 4.585908 3.389144 3.451899 2.592997 4.381092 4.073237 4.652840 1.419078 5.370678 5.801941 6.384724 6.572690 0.000000 5.137690 4.166200 3.173151 3.444674 4.338401 2.522444 4.906721 3.388006 4.437450 1.420559 6.139539 5.356304 6.828676 6.497246 2.445249 0.000000 6.616207 4.650425 5.384761 4.635225 4.622132 3.879349 5.287468 5.017722 5.461432 2.457629 6.115118 6.403084 6.964090 7.093733 1.411212 2.822325 0.000000 6.491090 5.294317 4.248143 4.676674 5.316954 3.833619 5.730423 4.480288 5.279440 2.459479 6.799837 6.002489 7.372768 7.023728 2.823043 1.412222 2.443350 0.000000 7.133977 5.498690 5.248067 5.170012 5.439074 4.369342 5.899777 5.191956 5.741477 2.845139 6.790381 6.495823 7.436391 7.306810 2.450373 2.449969 1.414320 1.413323 0.000000 3.879638 3.376135 4.199734 2.178444 1.106692 2.720044 2.166160 3.098123 3.073659 2.835682 3.048867 4.345872 4.309269 4.834751 2.617596 4.036144 3.712295 4.818345 4.690185 0.000000 2.878187 3.433098 4.549338 2.213083 1.100878 3.231432 2.208076 3.365579 3.278803 4.050297 2.975468 4.556198 4.319638 4.962286 4.164394 5.251973 5.404168 6.280541 6.348991 1.776536 0.000000 2.961456 2.537402 2.821630 2.155577 3.560529 1.100980 4.519738 2.831319 4.210269 2.168649 5.915334 5.424806 6.825697 6.625917 3.454267 2.623707 4.607407 4.024089 4.839636 3.778222 4.081193 0.000000 5.233653 6.207052 5.771674 4.342337 2.935887 5.563409 2.184221 4.561535 3.445737 5.822143 1.095543 3.960939 2.184914 3.463452 5.609318 6.753201 6.361553 7.389202 7.215050 3.170050 2.953932 6.450963 0.000000 5.132579 7.270673 2.951909 4.346666 4.606211 5.428941 3.461165 2.877208 2.178514 5.560678 3.960113 1.094903 3.458859 2.194274 6.294075 5.417385 6.819898 6.020823 6.696217 5.170678 5.429582 5.598354 5.055638 0.000000 6.634763 8.271919 6.306207 5.831322 4.804977 7.170717 3.422810 5.353942 3.888111 7.289374 2.176450 3.441043 1.095926 2.178189 7.254457 7.843244 7.758609 8.311103 8.271419 5.146520 5.107586 7.888122 2.509341 4.359972 0.000000 6.617330 8.709225 5.273827 5.852569 5.430902 7.139039 3.923543 4.759870 3.422377 7.204457 3.457148 2.177471 2.180831 1.095105 7.541069 7.329008 7.959834 7.759058 8.063413 5.908049 6.045387 7.580046 4.357050 2.538185 2.497742 0.000000 5.208221 2.918793 5.176388 3.460931 3.190158 2.822451 4.322861 4.459139 4.902931 2.181263 5.198222 6.140236 6.369602 6.776316 1.095725 3.439459 2.172738 3.917454 3.439220 2.245924 3.655967 3.817284 5.234796 6.774122 7.171915 7.796973 0.000000 4.889872 4.476710 2.636353 3.519255 4.697274 2.699600 5.172190 3.221904 4.464708 2.179666 6.477343 5.296057 7.071817 6.570186 3.438095 1.095297 3.917536 2.176935 3.441301 4.637329 5.584802 2.372013 7.193646 5.178761 8.130508 7.351082 4.345902 0.000000 7.403313 5.242988 6.379188 5.433987 5.165431 4.763042 5.818099 5.903349 6.177477 3.446654 6.457707 7.087090 7.327826 7.612768 2.173072 3.917744 1.095532 3.437724 2.179968 4.138786 5.843722 5.572110 6.549027 7.591518 8.011633 8.463335 2.495512 5.012996 0.000000 7.199223 6.235976 4.598944 5.491978 6.236903 4.694794 6.514041 5.069051 5.880626 3.447721 7.570273 6.423186 7.998048 7.486152 3.918311 2.172705 3.438665 1.095301 2.180372 5.819007 7.231640 4.698972 8.240450 6.264816 8.933620 8.114117 5.012543 2.499830 4.347016 0.000000 8.211408 6.542756 6.169610 6.230252 6.422432 5.464813 6.779119 6.161216 6.607919 3.940727 7.556672 7.228953 8.104024 7.955745 3.443217 3.443339 2.181634 2.181129 1.095594 5.630311 7.337905 5.911575 7.962414 7.386632 8.869705 8.628218 4.343160 4.346889 2.514040 2.515822 0.000000 C16H12Br2O 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 0 367.9785999999998 AuxInfo=1/0/N:19,17,18,13,14,15,16,11,12,5,10,7,9,6,8,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,19.1/rA:31BrBrO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s3s4;s7s8;s6;s7;s9;s11;s12s13;s10;s10;s15;s16;s17s18;s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2843616 0.2238824 0.1582840 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= 9316 NPrTT= 46765 LenC2= 8676 LenP2D= 28823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -717.706132685601 -717.334469683307 0.371663002295 -717.737165489012 -0.402695805706 -717.950303706627 -0.213138217615 -717.955835091105 -0.005531384478 -717.962237815314 -0.006402724208 -717.962660280619 -0.000422465305 -717.962731338930 -0.000071058311 -717.962743849794 -0.000012510864 -717.962745952073 -0.000002102279 -717.962746860578 -0.000000908505 -717.962747019413 -0.000000158835 -717.962747032551 -0.000000013138 -717.962747035822 -0.000000003271 -717.962747036120 -0.000000000298 -717.962747036168 -0.000000000048 -717.962747036164 0.000000000004 -717.962747036 17 6.965495520549e+02 -4.201427173034e+03 1.515298459747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905338. IVT= 161524 IEndB= 161524 NGot= 402653184 MDV= 127856895 LenX= 127856895 LenY= 127809798 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652654 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753245. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 4.64D+02 6.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.28D+02 1.48D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 5.94D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 2.50D-04 1.08D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 6.94D-08 2.43D-05. 7 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 9.41D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.21D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.939 -9.790 219.351 3.236 7.377 187.454 326.813 -27.960 404.951 8.077 30.207 446.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2611.300S 2018-04-14T03:58:29.000+02:00 -18.77350 -10.00890 -9.99395 -9.98140 -9.94302 -9.93630 -9.93516 -9.93212 -9.93180 -9.93171 -9.92968 -9.92917 -9.91985 -9.91901 -9.91856 -9.91745 -9.91714 -0.96973 -0.82720 -0.80145 -0.78058 -0.74778 -0.72572 -0.70728 -0.70114 -0.68679 -0.67011 -0.64107 -0.61736 -0.56535 -0.55897 -0.54966 -0.53205 -0.50677 -0.47461 -0.45314 -0.44812 -0.44069 -0.43568 -0.42356 -0.41409 -0.40587 -0.39285 -0.38895 -0.38524 -0.37858 -0.36972 -0.36419 -0.34778 -0.34297 -0.33319 -0.33148 -0.32695 -0.32156 -0.30963 -0.30632 -0.26162 -0.25471 -0.24900 -0.24847 -0.24565 -0.23925 -0.23767 -0.22886 -0.21932 -0.12383 -0.08284 -0.06051 -0.05657 -0.04858 -0.03896 -0.01054 0.03173 0.03456 0.04590 0.06174 0.06674 0.07420 0.07898 0.08247 0.09008 0.09939 0.10194 0.11447 0.11471 0.12133 0.12376 0.13053 0.13357 0.14860 0.15096 0.15742 0.16231 0.17044 0.17723 0.18698 0.19289 0.20962 0.20998 0.21837 0.22920 0.23877 0.24442 0.25857 0.26175 0.26735 0.27084 0.27866 0.28897 0.29928 0.30096 0.31373 0.32131 0.32848 0.33461 0.34165 0.34406 0.35306 0.35537 0.35928 0.36465 0.36716 0.37117 0.37515 0.37844 0.38785 0.39261 0.39532 0.39908 0.40153 0.40492 0.41488 0.41596 0.42246 0.42869 0.43085 0.43650 0.45307 0.45893 0.46646 0.47176 0.48446 0.48945 0.50084 0.50279 0.51551 0.52020 0.53259 0.54451 0.56042 0.57029 0.59900 0.60181 0.60533 0.61268 0.62807 0.63398 0.64605 0.66561 0.67519 0.69025 0.69951 0.71423 0.73961 0.75337 0.79843 0.81275 0.84196 0.86721 0.89291 0.89969 0.91128 0.92168 0.94101 0.95459 0.96617 0.98701 1.00396 1.01570 1.03664 1.06603 1.08586 1.10825 1.13231 1.14597 1.14967 1.15300 1.19494 1.20735 1.24166 1.27132 1.29342 1.33313 1.38816 1.44772 1.49619 1.71972 7.18722 7.41161 22.27593 22.32575 22.48307 22.50875 22.54320 22.55670 22.56181 22.59203 22.62374 22.64323 22.65441 22.66970 22.68385 22.69093 22.76685 22.77158 41.55506 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 Br Br O 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 0.070479 0.019422 -0.173150 -0.294424 -0.566912 -0.701430 0.377608 0.070822 0.209711 0.533247 -0.398707 -0.372121 -0.208889 -0.225047 -0.351218 -0.388290 -0.244028 -0.232379 -0.233722 0.266634 0.290344 0.343049 0.249269 0.273883 0.234120 0.238683 0.249730 0.265273 0.230712 0.233917 0.233414 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 Br O C C C C C C C C C C C C C C C C 0.070479 0.019422 -0.173150 -0.294424 -0.009934 -0.358381 0.377608 0.070822 0.209711 0.533247 -0.149438 -0.098238 0.025231 0.013636 -0.101488 -0.123017 -0.013315 0.001539 -0.000309 0.00000 -8.90988423e-01 1.44482834e+00 -1.17167167e+00 2.05939086e+02 -9.78958353e+00 2.19350895e+02 3.23581812e+00 7.37732981e+00 1.87453914e+02 -8.5378 -7.4794 -3.2968 -0.0005 -0.0005 -0.0004 25.7895 30.5743 59.8208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7604 30.4777 59.8029 72.2732 96.8713 109.9114 124.6556 154.7133 169.3589 193.6407 209.2747 228.1683 254.9354 274.7616 299.0522 404.7556 408.3945 449.2283 469.9940 494.5391 521.6823 547.6340 582.0787 612.1228 616.3035 624.9451 673.2668 694.8368 705.3719 726.0901 747.8054 768.6860 798.5709 817.8491 835.8190 854.6730 885.3152 893.5408 932.9179 957.2107 978.8786 983.7055 991.6695 998.9498 1002.2298 1007.1001 1018.2081 1028.4856 1085.5505 1091.3591 1131.8784 1169.3086 1172.7754 1173.5556 1179.4665 1188.3706 1196.2454 1210.1903 1228.5690 1272.2292 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