Gaussian 09 GINC-KIMIK2033 CBGUSER 000241461 EM64L-G09RevD.01 16-Jan-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 545.7819999999999 0 1 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31638.inp" -scrdir="/scratch/" chk=000241461.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 000241461 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 79 79 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 20 21 22 17 18 19 20 13 34 14 35 8 9 12 10 23 24 11 25 26 13 15 14 16 27 28 29 17 18 19 30 20 31 21 22 21 22 32 33 1.8968 1.8973 1.902 1.9066 1.3656 0.9996 1.3506 1.0478 1.5003 1.502 1.4921 1.5074 1.1168 1.1165 1.5086 1.1175 1.1132 1.4179 1.3956 1.4192 1.3985 1.1041 1.1001 1.1034 1.4047 1.4147 1.4013 1.1009 1.3966 1.0927 1.3984 1.3928 1.395 1.3982 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 13 9 9 14 7 7 7 27 27 28 5 5 10 6 6 11 10 10 19 11 11 20 1 1 13 2 2 14 3 3 15 4 4 16 17 17 19 18 18 20 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 34 35 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 10 17 17 11 18 18 19 30 30 20 31 31 13 21 21 14 22 22 15 21 21 16 22 22 19 32 32 20 33 33 112.9834 111.7277 111.4965 111.4496 111.4368 109.7106 112.7373 109.3314 110.2864 108.4329 106.2004 110.3681 108.92 112.4719 108.0017 110.6052 106.282 119.654 121.872 118.4621 122.1663 118.9519 118.8072 109.2111 114.4811 109.1481 108.1867 107.4256 108.1581 115.2628 123.9151 120.8221 123.8588 116.0757 120.0648 120.2043 119.4052 120.3882 120.1809 119.8365 119.9816 120.1512 119.7197 120.1291 120.0292 119.4862 120.4846 119.173 119.2867 121.5403 119.2397 119.1525 121.6076 118.8421 120.3072 120.8507 118.8345 120.4507 120.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 23 23 24 24 7 7 25 25 26 26 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 5 5 10 10 6 6 11 11 10 10 30 30 11 11 31 31 1 1 13 13 2 2 14 14 3 3 15 15 4 4 16 16 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 17 11 18 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 13 15 13 15 13 15 14 16 14 16 14 16 5 17 5 17 19 30 19 30 6 18 6 18 20 31 20 31 1 21 1 21 2 22 2 22 3 21 3 21 4 22 4 22 19 32 19 32 20 33 20 33 17 32 17 32 18 33 18 33 179.5173 -0.5949 10.9262 -169.3828 -159.5998 77.07 -40.8084 75.1768 -48.1534 -166.0318 158.8922 40.4846 -77.0648 -75.8773 165.7151 48.1657 -177.3642 61.1807 -60.1904 57.3792 -64.0759 174.5529 -140.0003 41.2767 -15.2403 166.0368 100.6554 -78.0676 -36.9388 146.242 82.029 -94.7901 -162.0508 21.1301 1.0989 -178.7927 179.8652 -0.0263 178.8401 -1.7097 0.1024 179.5527 4.5231 -175.1563 -178.6533 1.6673 175.8109 -3.8361 -1.1164 179.2367 0.1563 -179.8965 -179.9619 -0.0147 -0.6198 179.2904 179.0838 -1.0061 179.8895 -0.1415 0.4447 -179.5863 -179.9689 -0.1116 -0.3225 179.5348 179.927 -0.0718 -0.0204 179.9808 179.687 -0.078 -0.2236 -179.9886 -179.9326 0.0662 0.0984 -179.9028 -179.35 0.4145 0.7926 -179.443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 11935 NPrTT= 58411 LenC2= 10770 LenP2D= 34256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 4.07D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00435 0.00503 0.00662 0.01122 0.01534 0.01672 0.01926 0.01983 0.02021 0.02033 0.02044 0.02071 0.02076 0.02095 0.02112 0.02118 0.02119 0.02125 0.02133 0.02137 0.02146 0.02158 0.02235 0.02510 0.05053 0.05183 0.06498 0.06734 0.07148 0.07371 0.08930 0.09814 0.10676 0.13094 0.13449 0.14979 0.15744 0.15995 0.15998 0.16024 0.16112 0.16147 0.16351 0.17065 0.17625 0.18023 0.18335 0.18425 0.18974 0.20341 0.21802 0.23007 0.23464 0.23499 0.23702 0.24167 0.24679 0.24815 0.24919 0.25002 0.25030 0.25099 0.25626 0.27003 0.28581 0.30623 0.31838 0.31848 0.32105 0.32348 0.32479 0.33083 0.33124 0.33297 0.33563 0.33596 0.33921 0.34268 0.34305 0.34520 0.35439 0.37600 0.40929 0.41104 0.42178 0.42633 0.44447 0.44862 0.45157 0.45744 0.46082 0.46288 0.46529 0.48895 0.51420 0.53996 0.74940 1.42360 RFO step: Lambda=-1.03698823D-09. 1 2 0.00010209 0.00000001 0.00000001 0.00000001 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 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 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 3.71668 3.68399 3.69633 3.71359 2.63785 1.87980 2.60266 2.04823 2.83611 2.85187 2.82005 2.87465 2.09280 2.09094 2.87970 2.09500 2.09772 2.68626 2.67411 2.71225 2.66483 2.08290 2.09729 2.08200 2.68124 2.68263 2.66107 2.06886 2.66202 2.06918 2.65678 2.66402 2.66662 2.66476 2.06399 2.06465 1.92694 1.82229 1.95171 1.96521 1.95372 1.95547 1.93126 1.86578 1.91712 1.90671 1.88542 1.94114 1.85783 1.94106 1.90572 1.93647 1.87856 2.10039 2.10232 2.08036 2.06533 2.11378 2.10189 1.90479 1.94712 1.91026 1.90474 1.89465 1.90155 2.05631 2.14811 2.07876 2.09757 2.12128 2.06433 2.10065 2.08731 2.09523 2.08584 2.09542 2.10183 2.06480 2.08752 2.13086 2.07593 2.08474 2.12251 2.08878 2.07639 2.11800 2.08438 2.07908 2.11973 2.05772 2.10912 2.11635 2.07173 2.09880 2.11262 -3.13424 0.00800 0.25348 -2.88460 -2.93876 1.19849 -0.85049 1.12682 -1.01911 -3.06809 2.77351 0.69950 -1.34186 -1.28588 2.92329 0.88193 -3.12762 1.04940 -1.05644 0.93904 -1.16713 3.01022 -2.07852 1.07952 0.07539 -3.04976 2.14054 -0.98461 -0.66100 2.55125 1.38407 -1.68687 -2.83140 0.38085 0.02224 -3.11997 -3.13559 0.00538 3.12357 -0.01829 -0.00176 3.13957 0.10165 -3.04335 -3.11010 0.02808 3.04433 -0.08265 -0.02514 3.13107 -0.00319 3.13605 3.13906 -0.00489 -0.01161 3.12595 3.13344 -0.01218 -3.13990 -0.00261 0.00196 3.13925 -3.13602 0.00588 -0.00909 3.13280 3.13982 -0.00272 0.00061 3.14125 3.13106 -0.00175 -0.00649 -3.13929 3.14050 -0.00014 0.00317 -3.13747 -3.13140 0.00133 0.00989 -3.14056 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 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00015 -0.00018 0.00004 0.00006 0.00010 0.00013 0.00013 0.00008 0.00010 0.00011 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00019 0.00017 0.00020 0.00015 0.00014 0.00016 -0.00008 -0.00005 -0.00009 -0.00006 -0.00013 -0.00010 -0.00003 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.71667 3.68398 3.69632 3.71358 2.63784 1.87980 2.60266 2.04824 2.83610 2.85187 2.82005 2.87466 2.09279 2.09095 2.87969 2.09500 2.09772 2.68627 2.67410 2.71225 2.66482 2.08289 2.09729 2.08201 2.68124 2.68263 2.66107 2.06886 2.66203 2.06918 2.65679 2.66403 2.66660 2.66475 2.06399 2.06466 1.92693 1.82230 1.95175 1.96517 1.95374 1.95547 1.93126 1.86581 1.91709 1.90672 1.88540 1.94114 1.85781 1.94107 1.90571 1.93648 1.87857 2.10037 2.10234 2.08036 2.06532 2.11379 2.10189 1.90482 1.94712 1.91024 1.90474 1.89465 1.90155 2.05629 2.14813 2.07877 2.09757 2.12128 2.06433 2.10065 2.08731 2.09522 2.08584 2.09542 2.10182 2.06481 2.08752 2.13085 2.07594 2.08474 2.12250 2.08878 2.07639 2.11800 2.08437 2.07909 2.11972 2.05773 2.10911 2.11635 2.07174 2.09878 2.11263 -3.13439 0.00782 0.25352 -2.88454 -2.93866 1.19862 -0.85036 1.12690 -1.01900 -3.06798 2.77351 0.69951 -1.34186 -1.28590 2.92329 0.88193 -3.12743 1.04957 -1.05624 0.93920 -1.16699 3.01038 -2.07860 1.07947 0.07529 -3.04982 2.14041 -0.98471 -0.66103 2.55122 1.38401 -1.68692 -2.83145 0.38080 0.02223 -3.11995 -3.13563 0.00537 3.12354 -0.01831 -0.00176 3.13958 0.10166 -3.04335 -3.11009 0.02808 3.04432 -0.08265 -0.02514 3.13107 -0.00314 3.13609 3.13908 -0.00488 -0.01162 3.12594 3.13345 -0.01218 -3.13990 -0.00260 0.00195 3.13925 -3.13602 0.00588 -0.00909 3.13280 3.13981 -0.00275 0.00061 3.14124 3.13105 -0.00175 -0.00649 -3.13929 3.14049 -0.00014 0.00316 -3.13747 -3.13140 0.00133 0.00989 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000485 0.000102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808507e-09 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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 20 21 22 17 18 19 20 13 34 14 35 8 9 12 10 23 24 11 25 26 13 15 14 16 27 28 29 17 18 19 30 20 31 21 22 21 22 32 33 1.9668 1.9495 1.956 1.9651 1.3959 0.9947 1.3773 1.0839 1.5008 1.5091 1.4923 1.5212 1.1075 1.1065 1.5239 1.1086 1.1101 1.4215 1.4151 1.4353 1.4102 1.1022 1.1098 1.1017 1.4189 1.4196 1.4082 1.0948 1.4087 1.095 1.4059 1.4097 1.4111 1.4101 1.0922 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 13 9 9 14 7 7 7 27 27 28 5 5 10 6 6 11 10 10 19 11 11 20 1 1 13 2 2 14 3 3 15 4 4 16 17 17 19 18 18 20 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 34 35 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 10 17 17 11 18 18 19 30 30 20 31 31 13 21 21 14 22 22 15 21 21 16 22 22 19 32 32 20 33 33 110.4053 104.4097 111.8246 112.5983 111.94 112.0401 110.6529 106.9012 109.8428 109.2467 108.0266 111.2192 106.4457 111.2143 109.1895 110.9517 107.6335 120.3436 120.454 119.1958 118.3347 121.111 120.4294 109.1364 111.5619 109.4499 109.1335 108.5557 108.951 117.8178 123.0779 119.1043 120.1821 121.5404 118.2772 120.3581 119.5941 120.0478 119.5101 120.0587 120.4258 118.3044 119.6059 122.0895 118.9422 119.4467 121.6107 119.6785 118.9684 121.3527 119.426 119.1225 121.4514 117.8987 120.8435 121.2578 118.7015 120.2521 121.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 23 23 24 24 7 7 25 25 26 26 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 5 5 10 10 6 6 11 11 10 10 30 30 11 11 31 31 1 1 13 13 2 2 14 14 3 3 15 15 4 4 16 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 17 11 18 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 13 15 13 15 13 15 14 16 14 16 14 16 5 17 5 17 19 30 19 30 6 18 6 18 20 31 20 31 1 21 1 21 2 22 2 22 3 21 3 21 4 22 4 22 19 32 19 32 20 33 20 33 17 32 17 32 18 33 18 -179.5786 0.4584 14.5231 -165.2751 -168.3785 68.6686 -48.7294 64.5622 -58.3906 -175.7887 158.9105 40.0783 -76.8829 -73.6756 167.4922 50.531 -179.1992 60.1261 -60.5294 53.8031 -66.8717 172.4728 -119.0905 61.8519 4.3193 -174.7383 122.6438 -56.4138 -37.8723 146.1759 79.3014 -96.6503 -162.2274 21.8209 1.2744 -178.7611 -179.6562 0.3083 178.9674 -1.0478 -0.1009 179.8838 5.8241 -174.3712 -178.1956 1.6091 174.4271 -4.7355 -1.4402 179.3971 -0.1827 179.6824 179.8548 -0.2801 -0.6652 179.1039 179.5329 -0.698 -179.9033 -0.1496 0.112 179.8657 -179.6805 0.3369 -0.521 179.4964 179.8983 -0.1561 0.0349 179.9806 179.3962 -0.1002 -0.3718 -179.8682 179.9372 -0.0082 0.1818 -179.7637 -179.4159 0.0764 0.5667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 545.7819999999999 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.817528 0.000000 5.697531 6.490870 0.000000 13.001478 5.693743 10.794275 0.000000 3.160335 9.240242 6.041449 10.332029 0.000000 8.084647 2.988929 4.788345 6.039081 6.283381 0.000000 6.501507 5.541299 5.488804 6.527931 4.035248 2.703344 0.000000 5.391601 6.767215 5.390605 7.812381 2.747635 3.796873 1.500325 0.000000 7.822537 5.435772 6.710159 5.353862 5.098383 2.980428 1.501974 2.481618 0.000000 4.204469 7.018343 4.171634 8.963500 2.351175 4.087311 2.459454 1.507438 3.772753 0.000000 8.957636 4.206937 6.964610 4.176004 6.438415 2.444215 2.471690 3.777942 1.508642 4.827174 0.000000 6.529328 5.953259 5.910523 6.653146 4.227935 3.459411 1.492056 2.472736 2.473912 3.075513 3.096397 0.000000 2.871886 8.377604 4.678457 10.199876 1.365637 5.480300 3.681105 2.529362 4.964029 1.417869 6.127478 3.977265 0.000000 9.022829 2.878826 6.126005 4.691439 6.881120 1.350607 2.913583 4.235723 2.563181 4.908888 1.419213 3.537042 6.292552 0.000000 4.699573 6.201716 2.859978 9.043698 3.628683 3.475630 2.906519 2.538026 4.222053 1.395559 4.911754 3.550602 2.417429 4.585167 0.000000 10.190604 4.699375 8.327040 2.861294 7.528005 3.688524 3.698760 4.956485 2.504912 6.123387 1.398533 4.053953 7.363175 2.425466 6.294031 0.000000 1.896816 8.943942 4.161337 11.338462 2.445169 6.208707 4.829863 3.826911 6.197405 2.454488 7.232329 5.022391 1.404701 7.193091 2.802768 8.523431 0.000000 10.314484 1.897286 6.914002 4.161337 8.275122 2.346346 4.303194 5.649074 3.851967 6.260673 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AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.856599 0.000000 5.822107 7.124139 0.000000 12.902774 5.813750 11.458127 0.000000 3.163579 9.162172 6.171549 10.181017 0.000000 8.055442 3.129078 5.301422 6.173342 6.116653 0.000000 6.429404 5.529003 5.788813 6.649079 3.901630 2.541046 0.000000 5.464941 6.726521 5.461092 7.941921 2.842620 3.606718 1.500806 0.000000 7.775550 5.446589 7.049277 5.473410 4.985030 2.857810 1.509143 2.492785 0.000000 4.254585 7.106059 4.253072 9.147163 2.412707 4.058623 2.505973 1.521200 3.840814 0.000000 8.915764 4.252074 7.479902 4.249017 6.308884 2.438124 2.502882 3.809143 1.523871 4.944606 0.000000 6.171425 5.929740 6.226114 6.775455 3.823803 3.311746 1.492305 2.490111 2.487452 3.035452 3.111911 0.000000 2.920225 8.382985 4.776306 10.196242 1.395889 5.384348 3.599133 2.553342 4.915906 1.421509 6.101784 3.693304 0.000000 9.008824 2.914482 6.674011 4.796291 6.763346 1.377269 2.887706 4.199224 2.541316 4.993829 1.435259 3.504597 6.264130 0.000000 4.768564 6.487868 2.921735 9.446195 3.706135 3.679844 3.109857 2.549233 4.433597 1.415078 5.230857 3.733115 2.446545 4.885789 0.000000 10.090688 4.771875 8.872134 2.926820 7.355707 3.723719 3.753897 5.017018 2.555667 6.245151 1.410169 4.100788 7.316793 2.469558 6.622631 0.000000 1.966784 9.006970 4.221728 11.372726 2.474578 6.184684 4.781761 3.848336 6.185506 2.448648 7.253705 4.766360 1.418851 7.218702 2.801920 8.519528 0.000000 10.288784 1.949482 7.529379 4.240829 8.141486 2.440815 4.283516 5.617063 3.835927 6.349442 2.450644 4.711079 7.613264 1.419587 6.109522 2.822408 8.495199 0.000000 4.239455 7.298305 1.956011 10.706700 4.215664 4.793403 4.426591 3.844409 5.809522 2.449412 6.542178 4.792954 2.820300 6.073337 1.408176 7.932557 2.413378 7.192443 0.000000 11.223738 4.229091 9.496902 1.965148 8.622983 4.208282 4.893254 6.234917 3.840481 7.350814 2.435146 5.155711 8.478075 2.831168 7.542046 1.408680 9.598869 2.425946 8.787387 0.000000 2.928641 8.547524 2.913906 11.627747 3.760839 5.965226 5.143756 4.378671 6.586644 2.857615 7.468625 5.255770 2.471669 7.163559 2.458045 8.814774 1.405910 8.335818 1.411112 9.761100 0.000000 11.333199 2.913764 8.917623 2.923620 8.988293 3.731712 5.127043 6.505346 4.359590 7.415720 2.839180 5.431069 8.627693 2.469916 7.342864 2.458816 9.608370 1.409741 8.483297 1.410129 9.568789 0.000000 5.340995 7.633942 6.369106 8.170495 2.330130 4.560085 2.156697 1.107460 2.827538 2.164303 4.287687 2.747898 2.623165 4.952823 3.455247 5.301248 4.036914 6.360816 4.611869 6.623536 4.868852 7.093136 0.000000 6.139059 6.712174 5.568160 7.993563 3.628838 3.653809 2.107668 1.106478 2.609234 2.155925 3.897028 3.415950 3.280233 4.247003 2.818846 5.098670 4.472479 5.635792 4.149502 6.285719 4.847183 6.529504 1.791415 0.000000 8.007147 5.725372 7.036380 5.917331 5.218826 3.128087 2.110420 2.544320 1.108625 3.941292 2.159125 3.404046 5.097455 2.967031 4.456248 3.113662 6.363146 4.223408 5.864410 4.321912 6.711210 4.786820 2.937619 2.176705 0.000000 7.915752 6.361822 7.921207 5.431290 4.932358 3.913333 2.173053 2.907313 1.110067 4.330782 2.182704 2.694235 5.168841 3.454757 5.174237 2.688496 6.520959 4.625430 6.519417 4.089199 7.123131 4.895690 2.808401 3.156511 1.790780 0.000000 7.133756 5.284803 6.724332 5.985880 4.910428 3.142490 2.126097 3.434543 2.677035 4.013588 2.727714 1.102221 4.743477 3.030737 4.487106 3.536571 5.727299 4.019690 5.514832 4.401550 6.085094 4.625397 3.755497 4.222998 3.721983 2.913347 0.000000 6.105607 6.918525 7.070849 6.992181 3.511463 4.326921 2.162418 2.774073 2.821595 3.453945 3.657356 1.109837 3.793922 4.358945 4.444274 4.405947 4.967185 5.547289 5.469221 5.576145 5.714359 6.083274 2.567872 3.745955 3.726108 2.576736 1.802371 0.000000 5.389263 6.185716 5.498187 7.720232 3.527453 3.600213 2.129735 2.741578 3.434153 2.683337 4.019888 1.101749 3.155104 4.111510 3.233808 5.093634 3.992164 5.269259 4.051830 6.047138 4.400983 6.143082 3.102133 3.747267 4.224864 3.744129 1.789310 1.799943 0.000000 5.863356 5.578659 3.019916 8.828808 4.584938 2.859977 2.972242 2.750413 4.089912 2.175130 4.672525 3.850524 3.439007 4.141418 1.094794 6.082468 3.896685 5.293901 2.173805 6.889499 3.445780 6.576262 3.816435 2.747272 4.016771 4.997662 4.416938 4.708140 3.552624 0.000000 10.231528 5.866827 9.572807 3.027577 7.332862 4.610152 4.096177 5.200629 2.770634 6.546846 2.175856 4.367724 7.497031 3.462284 7.124650 1.094965 8.783285 3.917356 8.464706 2.178438 9.235169 3.448839 5.259792 5.301247 3.294242 2.460200 3.927809 4.399560 5.440458 6.695488 0.000000 3.037355 9.277144 3.026794 12.619947 4.649548 6.873031 6.204568 5.470855 7.658640 3.949823 8.491016 6.243858 3.460532 8.108719 3.451149 9.840514 2.178087 9.219611 2.187153 10.742495 1.092216 10.483682 5.939735 5.917172 7.787348 8.202656 7.025644 6.700179 5.324129 4.351538 10.287891 0.000000 12.311973 3.014363 9.637160 3.032177 10.043200 4.613610 6.187758 7.570560 5.451686 8.428466 3.931741 6.436569 9.646374 3.456481 8.271845 3.450594 10.578180 2.175554 9.352899 2.184310 10.470122 1.092567 8.178967 7.581577 5.850077 5.971401 5.574560 7.100205 7.095838 7.467939 4.353424 11.346811 0.000000 2.532511 10.044667 6.607786 11.065643 0.994750 7.035851 4.859102 3.833434 5.952595 3.253205 7.259454 4.636193 1.976437 7.704599 4.420688 8.277563 2.530153 9.066660 4.675430 9.541186 3.929683 9.912388 3.296428 4.593116 6.205955 5.844220 5.691091 4.250188 4.233325 5.383918 8.222565 4.646088 10.958722 0.000000 7.127861 4.183714 5.095880 6.518737 5.047579 1.083879 1.516469 2.558074 2.227957 3.077940 2.393703 2.441168 4.383897 1.953110 2.964143 3.791931 5.294024 3.276082 4.208207 4.591382 5.251276 4.410769 3.504272 2.766135 2.585299 3.239835 2.579646 3.424339 2.748924 2.359531 4.485905 6.231722 5.387746 5.977576 0.000000 0.1858807 0.0455860 0.0375079 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 58411 LenC2= 10746 LenP2D= 34091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 4.97D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.742382677797 -836.811010566170 -0.068627888373 -837.035864166695 -0.224853600525 -837.036270621832 -0.000406455137 -837.050251554774 -0.013980932942 -837.050678487404 -0.000426932630 -837.050748741183 -0.000070253779 -837.050760837839 -0.000012096656 -837.050761118847 -0.000000281008 -837.050761300756 -0.000000181909 -837.050761309885 -0.000000009129 -837.050761311461 -0.000000001576 -837.050761311515 -0.000000000055 -837.050761311563 -0.000000000047 -837.050761312 14 7.982965187727e+02 -5.108449735326e+03 1.883213150709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326620. IVT= 209120 IEndB= 209120 NGot= 939524096 MDV= 447103977 LenX= 447103977 LenY= 447041036 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.98683895e+00 -1.72811700e+00 4.43770505e-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 35 35 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021515795 -0.009639076 -0.001091345 0.000264400 0.017489792 -0.004949403 -0.003993740 0.020057702 -0.005011135 -0.018468214 -0.011613905 -0.000600686 0.013115085 -0.027625663 0.006184613 0.040447129 0.011600413 0.004593126 0.003042675 -0.008095921 0.011421581 -0.003985524 -0.002798092 0.003044509 0.003712578 0.007059309 0.004506527 0.008907391 -0.003069631 -0.000509037 -0.002578821 -0.003512937 -0.001496373 -0.002081454 0.013500598 -0.005460827 -0.007139787 0.005882154 0.000167468 -0.006716979 -0.002028661 -0.001065359 -0.010978720 0.005859925 0.000114671 -0.002988707 -0.007066323 0.000840833 -0.014229595 0.007853648 0.000099318 -0.000073877 -0.011762784 0.003134784 -0.003002197 -0.004852350 0.002006509 0.004464987 0.001527963 0.001159839 0.010681898 0.006495725 -0.003648495 -0.011999458 0.003241816 -0.002962804 -0.002541805 0.004692331 -0.001580185 -0.002650400 -0.000625988 -0.005637535 0.004085682 0.000087401 -0.005378319 0.000750318 0.000727740 -0.001425926 -0.000034249 0.000054283 0.000854526 0.000848276 -0.007101412 0.004811543 0.000210322 0.000076621 0.000447965 0.009775964 0.001746290 0.000336498 0.000242636 -0.001628587 0.000363057 -0.001143248 -0.000669053 0.000362618 0.001046732 -0.000410443 0.000128000 -0.004969972 0.003460950 -0.000225633 -0.023535121 -0.008913834 -0.003534924 0.040447129 0.008371439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.069444433235 -837.069475235885 -0.000030802650 -837.069475214641 0.000000021244 -837.069475380508 -0.000000165867 -837.069475402271 -0.000000021762 -837.069475408312 -0.000000006041 -837.069475408371 -0.000000000060 -837.069475408417 -0.000000000046 -837.069475408441 -0.000000000024 -837.069475408 9 7.976466778001e+02 -5.077633785928e+03 1.868080853854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326620. IVT= 209120 IEndB= 209120 NGot= 939524096 MDV= 447103977 LenX= 447103977 LenY= 447041036 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828283 -18.762632 -14.053715 -10.012176 -9.995839 -9.984826 -9.977358 -9.963400 -9.962734 -9.962565 -9.960425 -9.956943 -9.954746 -9.944823 -9.939163 -9.934901 -9.928344 -9.927215 -1.010525 -0.954539 -0.883787 -0.835759 -0.807847 -0.794611 -0.769971 -0.760799 -0.747076 -0.726602 -0.702264 -0.692020 -0.672031 -0.663630 -0.653846 -0.603308 -0.585949 -0.558648 -0.555711 -0.541070 -0.529851 -0.493028 -0.483340 -0.467989 -0.460466 -0.452881 -0.443618 -0.430949 -0.419708 -0.409747 -0.404331 -0.401102 -0.395696 -0.387616 -0.385635 -0.375624 -0.371548 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0.446766 0.449279 0.452445 0.462751 0.469587 0.475345 0.483156 0.485480 0.504848 0.510877 0.515045 0.534399 0.544785 0.551146 0.560500 0.567821 0.581303 0.599764 0.609610 0.628585 0.636465 0.668701 0.703226 0.708551 0.727269 0.749622 0.758859 0.769432 0.771715 0.780201 0.805848 0.815773 0.845275 0.849094 0.855337 0.881731 0.913448 0.917611 0.939574 0.942939 0.959497 0.964152 0.972770 0.994963 1.003138 1.013716 1.037459 1.069180 1.071057 1.080936 1.100604 1.109296 1.146500 1.150073 1.170512 1.206054 1.244828 1.260800 1.298694 1.335614 1.366929 1.381872 1.408404 1.543935 1.714593 1.804777 7.302531 7.488728 8.067455 8.206038 22.257116 22.309958 22.493051 22.510270 22.529997 22.548226 22.558702 22.600675 22.625884 22.645910 22.650335 22.654788 22.688257 22.756171 22.771905 31.507378 41.497039 41.592196 29.116386 29.115588 22.049065 15.955414 15.955986 15.956876 15.955054 15.957087 15.956967 15.957136 15.956062 15.954232 15.954126 15.953529 15.956830 15.954441 15.954274 15.954047 2.559818 2.422980 1.809604 1.396605 1.400403 0.820988 1.055759 0.819793 1.089579 1.257416 1.274607 1.559786 1.489342 1.536926 1.625061 1.513879 1.666656 1.374556 1.589070 1.570813 1.525471 1.359909 1.325698 1.206612 1.265277 1.260295 1.299771 1.333631 1.225336 1.345007 1.242674 1.289739 1.205885 1.220414 1.246176 1.445140 1.441702 1.194307 1.182194 1.325601 1.353424 1.439979 1.625684 1.583382 1.380047 0.904397 1.651751 0.826245 1.030707 1.056820 0.757788 0.772518 1.082505 1.044109 0.794882 1.536849 1.358811 1.651976 1.583886 1.484305 1.449349 1.662431 1.454101 1.456240 1.443912 1.642050 1.396044 1.030190 0.522060 0.542667 0.472787 0.715101 0.473604 0.373530 0.544934 0.655641 0.375134 0.748892 0.572078 0.484908 1.105658 0.921867 1.346844 1.141085 1.396355 1.296548 1.217345 1.387619 1.635882 1.385494 1.350184 1.218284 1.497242 1.293769 1.366245 1.471696 1.372761 1.315718 1.390289 1.401384 1.396772 1.758500 1.551134 1.386841 1.387938 1.849886 1.591561 1.300474 1.444447 1.530139 1.494893 1.412273 1.347642 1.514083 1.456685 1.471260 1.521265 1.375543 1.693451 1.367675 1.827220 2.131284 1.563220 1.942266 1.986108 1.596689 1.745603 1.692604 1.805730 1.775201 2.044980 1.617219 2.267478 1.499277 2.018944 2.391455 1.504954 1.786969 1.942051 1.747820 1.517476 1.601699 1.586556 1.302584 1.517823 1.893138 1.545599 1.105545 1.635209 1.408712 1.445107 1.111011 2.197822 1.933889 1.692486 1.708471 1.809423 2.705765 2.437677 2.702386 2.825046 3.142616 2.150305 1.930633 1.854163 2.419995 2.355371 2.374196 2.358464 2.192117 2.278838 2.375511 2.180652 2.298895 2.458134 2.571613 2.791340 2.825675 2.735875 2.371099 2.785780 2.723840 2.850108 2.898513 2.915592 2.899038 2.912886 2.923855 2.932902 2.855999 2.688376 2.806165 2.934238 2.939641 2.913170 2.929293 2.776702 2.849927 2.708358 2.804865 2.681113 2.685356 2.823641 2.946735 2.832708 3.080466 2.946678 4.035327 5.122637 5.339926 3.339455 3.386262 3.515338 3.556325 57.400782 57.404960 57.398257 57.398156 57.394191 57.399535 57.402515 57.398820 57.402707 57.393393 57.388620 57.390399 57.392756 57.382641 57.381871 80.070929 105.844728 105.841856 7.976466778001D+02 PT9256.200S 2018-01-16T01:13:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Br Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.052318 0.053485 0.046365 0.011200 -0.417799 -0.415892 -0.216704 -0.472807 -0.482745 0.408533 0.395008 -0.626486 0.233481 0.279467 -0.181061 -0.381403 -0.443924 -0.418368 -0.345738 -0.254447 -0.157444 -0.150729 0.264682 0.238321 0.242049 0.222794 0.256410 0.220430 0.251551 0.234103 0.253846 0.268712 0.267248 0.365633 0.399914 0.00000 -9.98483 -9.97736 -9.96340 -9.96273 -9.96257 -9.96043 -9.95694 -9.95475 -9.94482 -9.93916 -9.93490 -9.92834 -9.92722 -1.01053 -0.95454 -0.88379 -0.83576 -0.80785 -0.79461 -0.76997 -0.76080 -0.74708 -0.72660 -0.70226 -0.69202 -0.67203 -0.66363 -0.65385 -0.60331 -0.58595 -0.55865 -0.55571 -0.54107 -0.52985 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0.42593 0.42794 0.43694 0.44065 0.44677 0.44928 0.45244 0.46275 0.46959 0.47534 0.48316 0.48548 0.50485 0.51088 0.51504 0.53440 0.54479 0.55115 0.56050 0.56782 0.58130 0.59976 0.60961 0.62859 0.63646 0.66870 0.70323 0.70855 0.72727 0.74962 0.75886 0.76943 0.77171 0.78020 0.80585 0.81577 0.84527 0.84909 0.85534 0.88173 0.91345 0.91761 0.93957 0.94294 0.95950 0.96415 0.97277 0.99496 1.00314 1.01372 1.03746 1.06918 1.07106 1.08094 1.10060 1.10930 1.14650 1.15007 1.17051 1.20605 1.24483 1.26080 1.29869 1.33561 1.36693 1.38187 1.40840 1.54394 1.71459 1.80478 7.30253 7.48873 8.06746 8.20604 22.25712 22.30996 22.49305 22.51027 22.53000 22.54823 22.55870 22.60068 22.62588 22.64591 22.65034 22.65479 22.68826 22.75617 22.77190 31.50738 41.49704 41.59220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82828 -18.76263 -14.05371 -10.01218 -9.99584 -9.98483 -9.97736 -9.96340 -9.96273 -9.96257 -9.96043 -9.95694 -9.95475 -9.94482 -9.93916 -9.93490 -9.92834 -9.92722 -1.01053 -0.95454 -0.88379 -0.83576 -0.80785 -0.79461 -0.76997 -0.76080 -0.74708 -0.72660 -0.70226 -0.69202 -0.67203 -0.66363 -0.65385 -0.60331 -0.58595 -0.55865 -0.55571 -0.54107 -0.52985 -0.49303 -0.48334 -0.46799 -0.46047 -0.45288 -0.44362 -0.43095 -0.41971 -0.40975 -0.40433 -0.40110 -0.39570 -0.38762 -0.38563 -0.37562 -0.37155 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21591 0.79089 1.04237 1.27094 1.34250 0.26704 0.45508 0.53066 0.01309 0.01408 0.01788 1.21386 0.78666 1.38196 0.95992 1.31206 0.52651 0.20560 0.51208 0.03103 0.01170 0.02364 1.21519 0.78968 1.37357 0.92541 1.35712 0.53015 0.17111 0.54301 0.02496 0.01004 0.01991 1.21387 0.78577 1.07200 1.22630 1.36156 0.29706 0.42468 0.55786 0.01588 0.02248 0.02320 1.13228 0.85945 0.94630 0.90210 1.14532 1.02407 1.29156 0.33365 0.27993 0.50065 1.13232 0.85938 0.94413 0.91865 1.01261 1.18141 1.25245 0.21697 0.38661 0.50440 1.15943 0.83087 0.81896 0.80109 0.91556 1.16066 0.92549 0.15057 0.41803 0.09130 1.17429 0.81413 0.72695 0.69991 0.81355 0.95804 0.87613 0.04481 0.22499 0.13665 1.17432 0.81410 0.72714 0.68684 0.80597 0.92808 0.90167 0.04952 0.22975 0.15511 1.17434 0.81391 0.75060 0.40509 0.87933 0.90774 0.81251 -0.14740 -0.16136 0.20277 1.17430 0.81401 0.74606 0.38883 0.89076 0.88825 0.83028 -0.05768 -0.21168 0.19909 1.17426 0.81430 0.73200 0.70564 0.96521 0.91436 0.80268 0.20693 0.19013 0.09904 1.17440 0.81387 0.76677 0.34282 0.93548 0.76970 0.83994 -0.07872 0.04461 0.15331 1.17440 0.81384 0.76668 0.33400 0.84235 0.87414 0.82822 -0.03013 0.00090 0.12324 1.17436 0.81394 0.75226 0.55543 0.92611 0.90806 0.78718 0.16862 -0.02000 0.18446 1.17435 0.81401 0.74987 0.54768 0.89298 0.93165 0.80202 0.03119 0.21953 0.21591 1.17445 0.81395 0.73304 0.73012 0.77570 0.90446 0.86617 0.00535 0.14144 0.26039 1.17446 0.81394 0.73584 0.74330 0.92915 0.77433 0.84139 0.10931 0.01894 0.24793 1.17448 0.81400 0.74049 0.70149 0.92363 0.76877 0.84441 0.08311 -0.02768 0.24779 1.17447 0.81404 0.74101 0.67383 0.80738 0.86749 0.86266 0.01494 0.03133 0.24068 1.17437 0.81402 0.75575 0.52914 0.92044 0.89698 0.80371 0.08550 0.00464 0.19071 1.17438 0.81402 0.75536 0.52102 0.93014 0.88613 0.80343 0.12957 -0.04223 0.19163 0.50955 0.22136 0.51199 0.24943 0.51043 0.24177 0.51196 0.25772 0.51018 0.23142 0.50940 0.26816 0.51128 0.23422 0.50878 0.21459 0.51262 0.23263 0.50799 0.21633 0.50896 0.22168 0.47184 0.16772 0.43129 0.14794 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 Br Br Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.039561 0.034970 0.039860 -0.000646 -0.415313 -0.408933 -0.271958 -0.469434 -0.472497 0.362485 0.337769 -0.604548 0.237821 0.272366 -0.250418 -0.379198 -0.405062 -0.388580 -0.270487 -0.227822 -0.175260 -0.163448 0.269089 0.238588 0.247793 0.230320 0.258399 0.222442 0.254496 0.276631 0.254759 0.275681 0.269355 0.360447 0.420769 0.00000 2.13354080e+00 -1.73594963e+00 5.15849188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4229 -4.4123 1.3112 7.1131 -174.3430 -168.8729 -166.2192 -3.9924 -3.2214 -1.2252 -4.5313 0.9387 3.5925 -3.9924 -3.2214 -1.2252 191.5212 -156.6338 50.4950 36.6515 -51.1151 -8.2738 9.6471 -49.1909 12.9383 3.4770 -16197.2280 -3792.1554 -620.6396 -995.9267 -161.3741 -710.1984 184.1005 -125.0264 230.4314 -3313.5999 -2901.5568 -771.8916 33.0655 -70.6752 -234.1453 0 -837.0694754 4.548E-9 2.688E-6 -3.3688996,0.6979364,2.6709632,-2.9682755,-2.3950447,-0.9108983 C01 [X(C15H13Br4N1O2)] 2.1335408 -1.7359496 0.5158492 @ -0.000001018 0.000003543 0.000000504 -0.000001068 -0.000003159 0.000000455 -0.000002042 -0.000000275 0.000001346 0.000002961 -0.000001776 -0.000000614 0.000000045 0.000003185 0.000005463 -0.000001405 -0.000004402 0.000002064 -0.000000037 0.000000116 0.000006849 -0.000004204 -0.000000078 -0.000005993 -0.000003928 -0.000001270 -0.000001549 -0.000003873 0.000009392 -0.000002643 -0.000000009 -0.000005120 0.000000879 -0.000000787 0.000000570 0.000001257 0.000002217 -0.000001853 -0.000002327 -0.000001531 0.000001911 -0.000000537 0.000001124 -0.000006462 0.000001309 0.000004950 -0.000000314 -0.000000037 0.000004735 0.000000804 0.000001118 0.000000290 0.000001363 -0.000000756 0.000005164 0.000002677 -0.000001352 -0.000004323 0.000000265 -0.000002595 -0.000007789 0.000003634 0.000002150 0.000002238 -0.000006577 0.000001331 0.000002055 0.000001504 0.000000111 0.000001548 -0.000001671 0.000002394 0.000001227 0.000000559 -0.000001366 -0.000000004 -0.000001621 -0.000000431 0.000002260 -0.000000554 -0.000001894 0.000000837 -0.000000404 -0.000000182 0.000001864 0.000001167 0.000000765 -0.000001788 0.000000932 0.000000361 0.000000752 -0.000001806 -0.000000631 0.000000308 0.000002559 0.000000926 -0.000000561 -0.000001206 -0.000000885 -0.000000691 0.000002623 -0.000002353 0.000000485 0.000001745 -0.000003135 545.7819999999999 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241461 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13Br4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 545.7819999999999 0 1 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28706.inp" -scrdir="/scratch/" chk=000241461-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 000241461 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 79 79 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000043 0.085584 0.028818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.644252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.8367446416 250 560 250 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 545.7819999999999 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.856600 0.000000 5.822108 7.124139 0.000000 12.902775 5.813751 11.458128 0.000000 3.163580 9.162172 6.171550 10.181017 0.000000 8.055443 3.129078 5.301422 6.173342 6.116653 0.000000 6.429404 5.529004 5.788813 6.649080 3.901629 2.541046 0.000000 5.464941 6.726521 5.461092 7.941922 2.842620 3.606718 1.500806 0.000000 7.775550 5.446590 7.049277 5.473411 4.985029 2.857810 1.509142 2.492785 0.000000 4.254585 7.106060 4.253072 9.147163 2.412706 4.058624 2.505974 1.521201 3.840814 0.000000 8.915764 4.252074 7.479902 4.249017 6.308884 2.438123 2.502882 3.809143 1.523872 4.944607 0.000000 6.171426 5.929741 6.226115 6.775455 3.823803 3.311746 1.492305 2.490111 2.487452 3.035453 3.111911 0.000000 2.920224 8.382986 4.776307 10.196242 1.395889 5.384349 3.599133 2.553343 4.915906 1.421509 6.101784 3.693304 0.000000 9.008824 2.914483 6.674011 4.796292 6.763345 1.377269 2.887705 4.199224 2.541315 4.993829 1.435259 3.504597 6.264130 0.000000 4.768564 6.487868 2.921736 9.446195 3.706134 3.679844 3.109856 2.549233 4.433597 1.415078 5.230856 3.733115 2.446545 4.885788 0.000000 10.090688 4.771876 8.872134 2.926821 7.355706 3.723720 3.753897 5.017018 2.555668 6.245151 1.410169 4.100788 7.316793 2.469558 6.622631 0.000000 1.966784 9.006971 4.221729 11.372727 2.474579 6.184684 4.781761 3.848336 6.185506 2.448648 7.253705 4.766361 1.418851 7.218702 2.801919 8.519528 0.000000 10.288785 1.949483 7.529379 4.240830 8.141486 2.440815 4.283516 5.617063 3.835927 6.349443 2.450643 4.711078 7.613264 1.419587 6.109522 2.822408 8.495198 0.000000 4.239456 7.298305 1.956011 10.706700 4.215664 4.793403 4.426591 3.844408 5.809522 2.449412 6.542177 4.792954 2.820300 6.073336 1.408176 7.932557 2.413378 7.192442 0.000000 11.223737 4.229091 9.496902 1.965148 8.622982 4.208281 4.893254 6.234916 3.840481 7.350814 2.435146 5.155710 8.478075 2.831169 7.542046 1.408679 9.598868 2.425946 8.787387 0.000000 2.928641 8.547525 2.913906 11.627748 3.760839 5.965226 5.143756 4.378671 6.586644 2.857615 7.468626 5.255771 2.471669 7.163559 2.458045 8.814775 1.405910 8.335818 1.411113 9.761100 0.000000 11.333200 2.913764 8.917623 2.923620 8.988293 3.731712 5.127043 6.505346 4.359590 7.415721 2.839179 5.431069 8.627693 2.469917 7.342864 2.458816 9.608370 1.409741 8.483296 1.410129 9.568789 0.000000 5.340995 7.633942 6.369106 8.170496 2.330129 4.560085 2.156697 1.107460 2.827538 2.164303 4.287688 2.747899 2.623165 4.952823 3.455246 5.301248 4.036914 6.360816 4.611868 6.623536 4.868852 7.093136 0.000000 6.139060 6.712174 5.568161 7.993563 3.628837 3.653809 2.107668 1.106477 2.609233 2.155925 3.897028 3.415950 3.280233 4.247002 2.818846 5.098670 4.472479 5.635792 4.149502 6.285718 4.847183 6.529504 1.791415 0.000000 8.007148 5.725372 7.036381 5.917332 5.218826 3.128088 2.110420 2.544320 1.108625 3.941292 2.159125 3.404046 5.097456 2.967031 4.456248 3.113661 6.363146 4.223408 5.864409 4.321912 6.711210 4.786819 2.937620 2.176705 0.000000 7.915753 6.361822 7.921207 5.431290 4.932358 3.913333 2.173053 2.907313 1.110067 4.330782 2.182704 2.694234 5.168842 3.454756 5.174237 2.688495 6.520959 4.625429 6.519416 4.089198 7.123131 4.895690 2.808402 3.156510 1.790780 0.000000 7.133756 5.284803 6.724332 5.985880 4.910428 3.142490 2.126097 3.434544 2.677036 4.013589 2.727714 1.102221 4.743478 3.030736 4.487106 3.536571 5.727299 4.019690 5.514832 4.401549 6.085094 4.625397 3.755498 4.222998 3.721984 2.913347 0.000000 6.105607 6.918526 7.070849 6.992182 3.511462 4.326921 2.162418 2.774073 2.821595 3.453945 3.657356 1.109837 3.793922 4.358945 4.444273 4.405947 4.967185 5.547290 5.469221 5.576145 5.714360 6.083275 2.567873 3.745955 3.726109 2.576737 1.802371 0.000000 5.389263 6.185716 5.498187 7.720233 3.527453 3.600212 2.129735 2.741579 3.434152 2.683337 4.019888 1.101749 3.155104 4.111510 3.233807 5.093634 3.992165 5.269259 4.051830 6.047137 4.400983 6.143081 3.102133 3.747267 4.224865 3.744129 1.789310 1.799944 0.000000 5.863357 5.578659 3.019917 8.828808 4.584938 2.859977 2.972242 2.750413 4.089912 2.175131 4.672524 3.850524 3.439007 4.141417 1.094795 6.082468 3.896685 5.293901 2.173805 6.889498 3.445781 6.576262 3.816435 2.747272 4.016770 4.997662 4.416938 4.708140 3.552623 0.000000 10.231528 5.866828 9.572808 3.027578 7.332862 4.610152 4.096177 5.200629 2.770634 6.546847 2.175856 4.367723 7.497031 3.462284 7.124650 1.094964 8.783285 3.917356 8.464706 2.178438 9.235169 3.448839 5.259792 5.301247 3.294242 2.460200 3.927809 4.399560 5.440457 6.695488 0.000000 3.037356 9.277145 3.026794 12.619948 4.649549 6.873032 6.204569 5.470855 7.658641 3.949823 8.491016 6.243859 3.460533 8.108719 3.451150 9.840515 2.178088 9.219611 2.187154 10.742496 1.092217 10.483683 5.939736 5.917173 7.787348 8.202656 7.025645 6.700180 5.324129 4.351538 10.287891 0.000000 12.311973 3.014364 9.637160 3.032177 10.043200 4.613610 6.187758 7.570560 5.451686 8.428466 3.931741 6.436569 9.646374 3.456481 8.271845 3.450594 10.578180 2.175554 9.352899 2.184311 10.470122 1.092567 8.178968 7.581577 5.850077 5.971400 5.574560 7.100206 7.095838 7.467939 4.353424 11.346812 0.000000 2.532511 10.044668 6.607786 11.065643 0.994750 7.035851 4.859102 3.833433 5.952594 3.253205 7.259454 4.636193 1.976436 7.704599 4.420688 8.277562 2.530153 9.066660 4.675430 9.541186 3.929683 9.912388 3.296427 4.593116 6.205955 5.844220 5.691091 4.250187 4.233325 5.383918 8.222565 4.646089 10.958722 0.000000 7.127861 4.183715 5.095880 6.518738 5.047578 1.083880 1.516469 2.558073 2.227957 3.077940 2.393703 2.441168 4.383897 1.953110 2.964143 3.791932 5.294023 3.276083 4.208206 4.591382 5.251276 4.410769 3.504271 2.766135 2.585298 3.239834 2.579646 3.424339 2.748924 2.359531 4.485906 6.231722 5.387746 5.977575 0.000000 C15H13Br4NO2 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 0 545.7819999999999 AuxInfo=1/0/N:12,15,16,21,22,8,9,10,11,19,20,17,18,13,14,3,4,1,2,7,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35BrBrBrBrOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s5s10;s6s11;s10;s11;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s8;s8;s9;s9;s12;s12;s12;s15;s16;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1858807 0.0455860 0.0375079 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= 11935 NPrTT= 58411 LenC2= 10746 LenP2D= 34091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 4.97D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.777847951426 -836.392419493402 0.385428458024 -836.805058459466 -0.412638966065 -837.050909192595 -0.245850733129 -837.052845988649 -0.001936796054 -837.068398007689 -0.015552019040 -837.069353815042 -0.000955807353 -837.069500874869 -0.000147059827 -837.069542268900 -0.000041394031 -837.069548700862 -0.000006431962 -837.069549933836 -0.000001232974 -837.069550173671 -0.000000239836 -837.069550198580 -0.000000024908 -837.069550202867 -0.000000004287 -837.069550203307 -0.000000000440 -837.069550203360 -0.000000000053 -837.069550203385 -0.000000000025 -837.069550203 17 7.976464008976e+02 -5.077633540097e+03 1.868080844354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128244. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.12D+02 1.12D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.38D+02 2.34D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.29D+00 1.56D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.65D-03 5.74D-03. 94 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.22D-07 3.68D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.92D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.24D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.821 6.311 297.678 -12.440 -8.987 115.203 519.239 23.876 583.690 -27.441 -24.262 189.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3907.100S 2018-01-16T01:29:30.000+01:00 -18.82828 -18.76263 -14.05372 -10.01219 -9.99585 -9.98483 -9.97735 -9.96340 -9.96274 -9.96257 -9.96043 -9.95696 -9.95475 -9.94483 -9.93916 -9.93490 -9.92835 -9.92721 -1.01052 -0.95454 -0.88378 -0.83576 -0.80785 -0.79462 -0.76998 -0.76079 -0.74707 -0.72661 -0.70226 -0.69203 -0.67203 -0.66362 -0.65384 -0.60331 -0.58595 -0.55864 -0.55571 -0.54107 -0.52985 -0.49303 -0.48334 -0.46799 -0.46047 -0.45288 -0.44362 -0.43095 -0.41971 -0.40975 -0.40433 -0.40110 -0.39569 -0.38761 -0.38563 -0.37562 -0.37155 -0.35982 -0.35600 -0.35096 -0.34469 -0.34406 -0.34079 -0.33085 -0.31753 -0.31472 -0.30395 -0.29774 -0.27768 -0.27430 -0.26746 -0.25580 -0.25468 -0.25289 -0.24404 -0.22471 -0.22448 -0.22203 -0.19092 -0.09016 -0.08393 -0.06548 -0.05890 -0.05511 -0.05102 -0.04015 -0.02713 0.00106 0.02534 0.02854 0.03509 0.03751 0.04064 0.04506 0.04827 0.05271 0.05486 0.05879 0.06278 0.06761 0.07219 0.07820 0.08005 0.08551 0.09222 0.09562 0.10237 0.10909 0.11811 0.12508 0.13049 0.13448 0.14515 0.14926 0.15792 0.16441 0.17220 0.17613 0.18270 0.18573 0.19099 0.20016 0.20807 0.21570 0.22967 0.23443 0.24120 0.25588 0.26009 0.26546 0.27688 0.28095 0.29233 0.29809 0.30095 0.31296 0.31432 0.32254 0.33416 0.33636 0.34105 0.34325 0.34683 0.34992 0.36134 0.36460 0.37017 0.37498 0.37791 0.38040 0.38417 0.39040 0.39268 0.39621 0.40051 0.40360 0.40609 0.41485 0.41648 0.42443 0.42594 0.42786 0.43693 0.44064 0.44679 0.44928 0.45244 0.46279 0.46956 0.47532 0.48314 0.48546 0.50485 0.51086 0.51505 0.53441 0.54478 0.55114 0.56049 0.56781 0.58131 0.59976 0.60960 0.62859 0.63641 0.66870 0.70324 0.70856 0.72728 0.74961 0.75885 0.76943 0.77171 0.78020 0.80586 0.81578 0.84529 0.84910 0.85533 0.88172 0.91346 0.91761 0.93958 0.94295 0.95949 0.96415 0.97276 0.99496 1.00315 1.01370 1.03746 1.06916 1.07106 1.08094 1.10061 1.10929 1.14650 1.15008 1.17054 1.20605 1.24483 1.26080 1.29870 1.33566 1.36694 1.38187 1.40841 1.54394 1.71462 1.80476 7.30259 7.48869 8.06755 8.20598 22.25711 22.30996 22.49304 22.51027 22.52999 22.54822 22.55870 22.60067 22.62588 22.64591 22.65033 22.65479 22.68826 22.75616 22.77191 31.50738 41.49705 41.59219 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 Br Br Br Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.039600 0.035085 0.039839 -0.000630 -0.415310 -0.408946 -0.272034 -0.469376 -0.472386 0.362257 0.337644 -0.604521 0.237725 0.272448 -0.250330 -0.379112 -0.405061 -0.388716 -0.270404 -0.227854 -0.175223 -0.163462 0.269092 0.238605 0.247765 0.230290 0.258407 0.222426 0.254510 0.276608 0.254751 0.275687 0.269349 0.360459 0.420816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Br Br O O N C C C C C C C C C C C C C C C 0.039600 0.035085 0.039839 -0.000630 -0.054850 0.011870 -0.272034 0.038321 0.005669 0.362257 0.337644 0.130822 0.237725 0.272448 0.026278 -0.124361 -0.405061 -0.388716 -0.270404 -0.227854 0.100464 0.105888 0.00000 1.92985885e+00 -2.00957035e+00 2.60591644e-01 3.34820738e+02 6.31089177e+00 2.97677730e+02 -1.24399835e+01 -8.98692061e+00 1.15203220e+02 -1.8393 -0.0006 -0.0005 -0.0004 1.8679 3.4461 10.9803 12.6693 20.7853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8795 12.3380 20.7767 51.0163 66.2813 77.9111 89.3442 105.4450 119.8608 128.8082 138.7210 144.3359 157.3240 196.1033 209.7438 224.3941 231.3871 237.0132 267.0016 275.2387 311.0567 315.7782 328.7068 342.6472 345.5150 353.1232 436.6338 447.6355 450.2749 478.9686 500.9389 515.7073 547.4420 552.8921 554.4487 602.4720 641.3891 652.9461 661.8455 726.3160 742.2412 798.2029 803.3046 826.3090 859.4577 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